XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Mar-04 18:22:27 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1762.81 COOR>REMARK E-NOE_restraints: 27.2317 COOR>REMARK E-CDIH_restraints: 4.72826 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.773285E-02 COOR>REMARK RMS-CDIH_restraints: 0.825099 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 1 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Mar-04 18:02:09 created by user: COOR>ATOM 1 HA MET 1 1.384 -0.159 -2.060 1.00 0.00 COOR>ATOM 2 CB MET 1 2.763 1.354 -1.427 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: waterrefine20.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.963000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.101000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.377000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.813000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.794000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.007000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1439(MAXA= 36000) NBOND= 1428(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2087(MAXA= 36000) NBOND= 1860(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1562(MAXA= 36000) NBOND= 1510(MAXB= 36000) NTHETA= 2585(MAXT= 36000) NGRP= 151(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= 2210(MAXA= 36000) NBOND= 1942(MAXB= 36000) NTHETA= 2801(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1565(MAXA= 36000) NBOND= 1512(MAXB= 36000) NTHETA= 2586(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2213(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 2802(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 1874(MAXA= 36000) NBOND= 1718(MAXB= 36000) NTHETA= 2689(MAXT= 36000) NGRP= 255(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= 2522(MAXA= 36000) NBOND= 2150(MAXB= 36000) NTHETA= 2905(MAXT= 36000) NGRP= 471(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= 2000(MAXA= 36000) NBOND= 1802(MAXB= 36000) NTHETA= 2731(MAXT= 36000) NGRP= 297(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= 2648(MAXA= 36000) NBOND= 2234(MAXB= 36000) NTHETA= 2947(MAXT= 36000) NGRP= 513(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= 2093(MAXA= 36000) NBOND= 1864(MAXB= 36000) NTHETA= 2762(MAXT= 36000) NGRP= 328(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= 2741(MAXA= 36000) NBOND= 2296(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 544(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= 2276(MAXA= 36000) NBOND= 1986(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 389(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= 2924(MAXA= 36000) NBOND= 2418(MAXB= 36000) NTHETA= 3039(MAXT= 36000) NGRP= 605(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= 2321(MAXA= 36000) NBOND= 2016(MAXB= 36000) NTHETA= 2838(MAXT= 36000) NGRP= 404(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= 2969(MAXA= 36000) NBOND= 2448(MAXB= 36000) NTHETA= 3054(MAXT= 36000) NGRP= 620(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= 2330(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 2841(MAXT= 36000) NGRP= 407(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= 2978(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3057(MAXT= 36000) NGRP= 623(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= 2360(MAXA= 36000) NBOND= 2042(MAXB= 36000) NTHETA= 2851(MAXT= 36000) NGRP= 417(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= 3008(MAXA= 36000) NBOND= 2474(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 633(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= 2360(MAXA= 36000) NBOND= 2042(MAXB= 36000) NTHETA= 2851(MAXT= 36000) NGRP= 417(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= 3008(MAXA= 36000) NBOND= 2474(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 633(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= 2486(MAXA= 36000) NBOND= 2126(MAXB= 36000) NTHETA= 2893(MAXT= 36000) NGRP= 459(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= 3134(MAXA= 36000) NBOND= 2558(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 675(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= 2699(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3347(MAXA= 36000) NBOND= 2700(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2723(MAXA= 36000) NBOND= 2284(MAXB= 36000) NTHETA= 2972(MAXT= 36000) NGRP= 538(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= 3371(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3188(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2921(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3038(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3569(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 820(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2996(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3063(MAXT= 36000) NGRP= 629(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= 3644(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 845(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= 3185(MAXA= 36000) NBOND= 2592(MAXB= 36000) NTHETA= 3126(MAXT= 36000) NGRP= 692(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= 3833(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 3342(MAXT= 36000) NGRP= 908(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= 3530(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 807(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= 4178(MAXA= 36000) NBOND= 3254(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 1023(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4244(MAXA= 36000) NBOND= 3298(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 1045(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= 3623(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 838(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= 4271(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 1054(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3695(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4343(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3695(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4343(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3695(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4343(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3725(MAXA= 36000) NBOND= 2952(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 872(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= 4373(MAXA= 36000) NBOND= 3384(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 1088(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= 3725(MAXA= 36000) NBOND= 2952(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 872(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= 4373(MAXA= 36000) NBOND= 3384(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 1088(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= 3758(MAXA= 36000) NBOND= 2974(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 883(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= 4406(MAXA= 36000) NBOND= 3406(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 1099(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= 3932(MAXA= 36000) NBOND= 3090(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 941(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= 4580(MAXA= 36000) NBOND= 3522(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 1157(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= 3941(MAXA= 36000) NBOND= 3096(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 944(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= 4589(MAXA= 36000) NBOND= 3528(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 1160(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= 3941(MAXA= 36000) NBOND= 3096(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 944(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= 4589(MAXA= 36000) NBOND= 3528(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 1160(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= 3998(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 963(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= 4646(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 1179(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= 3998(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 963(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= 4646(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 1179(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= 3998(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 963(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= 4646(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 1179(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= 3998(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 963(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= 4646(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 1179(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= 3998(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 963(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= 3998(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 963(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 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 6 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 2 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3998 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 3998 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3998 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3998 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3998 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2613 atoms have been selected out of 3998 SELRPN: 2613 atoms have been selected out of 3998 SELRPN: 2613 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3998 SELRPN: 1385 atoms have been selected out of 3998 SELRPN: 1385 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7839 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10365 exclusions, 3543 interactions(1-4) and 6822 GB exclusions NBONDS: found 394955 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7473.529 grad(E)=16.762 E(BOND)=191.057 E(ANGL)=190.086 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=890.238 E(ELEC)=-9438.943 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7558.234 grad(E)=15.533 E(BOND)=197.270 E(ANGL)=199.154 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=882.262 E(ELEC)=-9530.953 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7637.610 grad(E)=15.418 E(BOND)=258.717 E(ANGL)=286.709 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=864.904 E(ELEC)=-9741.972 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7761.319 grad(E)=14.643 E(BOND)=350.374 E(ANGL)=230.561 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=850.363 E(ELEC)=-9886.650 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7815.301 grad(E)=14.881 E(BOND)=523.028 E(ANGL)=196.379 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=834.544 E(ELEC)=-10063.284 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7990.345 grad(E)=14.609 E(BOND)=554.575 E(ANGL)=198.759 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=839.326 E(ELEC)=-10277.038 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8097.147 grad(E)=15.876 E(BOND)=779.166 E(ANGL)=216.136 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=858.766 E(ELEC)=-10645.246 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8360.686 grad(E)=17.785 E(BOND)=666.243 E(ANGL)=259.096 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=908.215 E(ELEC)=-10888.274 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8361.928 grad(E)=17.368 E(BOND)=666.878 E(ANGL)=246.795 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=903.419 E(ELEC)=-10873.052 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8639.588 grad(E)=16.093 E(BOND)=638.941 E(ANGL)=246.528 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=952.833 E(ELEC)=-11171.923 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8640.780 grad(E)=15.860 E(BOND)=634.985 E(ANGL)=236.108 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=948.420 E(ELEC)=-11154.326 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8750.726 grad(E)=15.011 E(BOND)=458.196 E(ANGL)=222.796 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=941.682 E(ELEC)=-11067.433 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8754.307 grad(E)=14.646 E(BOND)=477.095 E(ANGL)=212.720 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=942.475 E(ELEC)=-11080.630 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8806.502 grad(E)=14.304 E(BOND)=413.998 E(ANGL)=199.485 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=938.969 E(ELEC)=-11052.987 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-8817.416 grad(E)=14.539 E(BOND)=382.004 E(ANGL)=203.024 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=936.811 E(ELEC)=-11033.288 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8861.986 grad(E)=14.738 E(BOND)=335.514 E(ANGL)=258.637 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=923.099 E(ELEC)=-11073.268 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8862.976 grad(E)=14.562 E(BOND)=340.226 E(ANGL)=246.197 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=924.691 E(ELEC)=-11068.123 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8937.789 grad(E)=14.426 E(BOND)=305.788 E(ANGL)=239.466 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=915.558 E(ELEC)=-11092.634 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-8994.946 grad(E)=15.040 E(BOND)=307.861 E(ANGL)=234.854 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=907.464 E(ELEC)=-11139.159 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395208 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9146.867 grad(E)=15.149 E(BOND)=407.229 E(ANGL)=217.452 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=882.105 E(ELEC)=-11347.686 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9150.559 grad(E)=15.458 E(BOND)=437.385 E(ANGL)=224.332 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=879.944 E(ELEC)=-11386.252 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9152.089 grad(E)=16.384 E(BOND)=724.135 E(ANGL)=263.809 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=853.726 E(ELEC)=-11687.792 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9229.604 grad(E)=14.328 E(BOND)=549.305 E(ANGL)=201.706 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=863.767 E(ELEC)=-11538.414 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9256.953 grad(E)=14.217 E(BOND)=511.394 E(ANGL)=200.758 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=861.485 E(ELEC)=-11524.623 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-9286.836 grad(E)=14.466 E(BOND)=448.204 E(ANGL)=204.083 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=856.376 E(ELEC)=-11489.531 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9319.140 grad(E)=15.250 E(BOND)=413.603 E(ANGL)=252.904 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=866.800 E(ELEC)=-11546.478 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9327.401 grad(E)=14.587 E(BOND)=420.386 E(ANGL)=224.307 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=862.923 E(ELEC)=-11529.050 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9383.799 grad(E)=14.514 E(BOND)=401.655 E(ANGL)=229.657 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=879.039 E(ELEC)=-11588.182 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9393.903 grad(E)=14.787 E(BOND)=407.516 E(ANGL)=239.893 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=893.356 E(ELEC)=-11628.700 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-9419.762 grad(E)=15.210 E(BOND)=381.371 E(ANGL)=220.096 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=902.784 E(ELEC)=-11618.044 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9434.632 grad(E)=14.351 E(BOND)=387.790 E(ANGL)=206.791 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=898.792 E(ELEC)=-11622.038 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9467.644 grad(E)=14.218 E(BOND)=397.850 E(ANGL)=204.313 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=902.681 E(ELEC)=-11666.520 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-9517.490 grad(E)=14.650 E(BOND)=486.827 E(ANGL)=219.576 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=923.683 E(ELEC)=-11841.609 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-9546.913 grad(E)=15.405 E(BOND)=599.502 E(ANGL)=231.560 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=967.685 E(ELEC)=-12039.692 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-9568.698 grad(E)=14.546 E(BOND)=537.992 E(ANGL)=211.129 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=946.000 E(ELEC)=-11957.852 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-9635.583 grad(E)=14.309 E(BOND)=466.584 E(ANGL)=202.775 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=970.577 E(ELEC)=-11969.551 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395605 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-9640.903 grad(E)=14.524 E(BOND)=451.827 E(ANGL)=206.012 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=981.284 E(ELEC)=-11974.059 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-9682.514 grad(E)=14.661 E(BOND)=378.204 E(ANGL)=241.598 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=985.326 E(ELEC)=-11981.674 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-9688.032 grad(E)=14.384 E(BOND)=389.763 E(ANGL)=223.936 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=983.943 E(ELEC)=-11979.706 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-9715.005 grad(E)=14.425 E(BOND)=345.178 E(ANGL)=215.507 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=961.657 E(ELEC)=-11931.380 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | 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 | ------------------------------------------------------------------------------- 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 3998 X-PLOR> vector do (refx=x) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1566 atoms have been selected out of 3998 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3998 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3998 SELRPN: 0 atoms have been selected out of 3998 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11994 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10365 exclusions, 3543 interactions(1-4) and 6822 GB exclusions NBONDS: found 395619 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 =-9715.005 grad(E)=14.425 E(BOND)=345.178 E(ANGL)=215.507 | | E(DIHE)=644.781 E(IMPR)=17.291 E(VDW )=961.657 E(ELEC)=-11931.380 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9729.238 grad(E)=14.044 E(BOND)=336.130 E(ANGL)=214.479 | | E(DIHE)=644.721 E(IMPR)=17.348 E(VDW )=959.142 E(ELEC)=-11932.903 | | E(HARM)=0.001 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=27.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-9840.158 grad(E)=10.774 E(BOND)=269.878 E(ANGL)=206.403 | | E(DIHE)=644.179 E(IMPR)=17.906 E(VDW )=937.197 E(ELEC)=-11946.611 | | E(HARM)=0.063 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=26.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-9988.855 grad(E)=7.130 E(BOND)=237.586 E(ANGL)=194.656 | | E(DIHE)=642.517 E(IMPR)=20.201 E(VDW )=876.336 E(ELEC)=-11989.041 | | E(HARM)=0.903 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=24.725 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10096.718 grad(E)=5.114 E(BOND)=222.471 E(ANGL)=189.143 | | E(DIHE)=641.217 E(IMPR)=20.245 E(VDW )=831.636 E(ELEC)=-12027.536 | | E(HARM)=1.452 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=22.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-10160.731 grad(E)=7.300 E(BOND)=279.249 E(ANGL)=191.468 | | E(DIHE)=639.245 E(IMPR)=20.763 E(VDW )=772.028 E(ELEC)=-12087.337 | | E(HARM)=3.256 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=18.786 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-10333.535 grad(E)=6.662 E(BOND)=326.416 E(ANGL)=154.078 | | E(DIHE)=635.762 E(IMPR)=38.774 E(VDW )=680.585 E(ELEC)=-12194.889 | | E(HARM)=9.373 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=12.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10333.543 grad(E)=6.711 E(BOND)=327.502 E(ANGL)=154.089 | | E(DIHE)=635.739 E(IMPR)=38.903 E(VDW )=680.060 E(ELEC)=-12195.630 | | E(HARM)=9.432 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=12.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10440.374 grad(E)=7.029 E(BOND)=366.593 E(ANGL)=169.498 | | E(DIHE)=631.546 E(IMPR)=49.769 E(VDW )=606.480 E(ELEC)=-12298.099 | | E(HARM)=19.869 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=9.014 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-10446.007 grad(E)=5.859 E(BOND)=340.578 E(ANGL)=163.076 | | E(DIHE)=632.277 E(IMPR)=47.729 E(VDW )=618.123 E(ELEC)=-12279.551 | | E(HARM)=17.576 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=9.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-10537.459 grad(E)=5.117 E(BOND)=316.583 E(ANGL)=177.087 | | E(DIHE)=628.902 E(IMPR)=51.465 E(VDW )=579.805 E(ELEC)=-12327.927 | | E(HARM)=25.682 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=7.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10537.468 grad(E)=5.167 E(BOND)=317.034 E(ANGL)=177.345 | | E(DIHE)=628.871 E(IMPR)=51.512 E(VDW )=579.469 E(ELEC)=-12328.391 | | E(HARM)=25.773 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-10636.486 grad(E)=3.510 E(BOND)=260.039 E(ANGL)=190.162 | | E(DIHE)=626.644 E(IMPR)=57.299 E(VDW )=548.780 E(ELEC)=-12366.989 | | E(HARM)=38.372 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=6.853 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10652.054 grad(E)=4.716 E(BOND)=252.678 E(ANGL)=206.924 | | E(DIHE)=625.421 E(IMPR)=61.492 E(VDW )=534.015 E(ELEC)=-12389.334 | | E(HARM)=47.461 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-10682.802 grad(E)=7.416 E(BOND)=266.734 E(ANGL)=247.609 | | E(DIHE)=622.306 E(IMPR)=75.234 E(VDW )=502.120 E(ELEC)=-12479.582 | | E(HARM)=73.383 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=6.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-10708.051 grad(E)=4.126 E(BOND)=233.538 E(ANGL)=225.485 | | E(DIHE)=623.524 E(IMPR)=69.397 E(VDW )=513.203 E(ELEC)=-12443.883 | | E(HARM)=62.135 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=6.356 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-10765.161 grad(E)=3.211 E(BOND)=227.894 E(ANGL)=226.879 | | E(DIHE)=622.134 E(IMPR)=71.635 E(VDW )=501.212 E(ELEC)=-12496.812 | | E(HARM)=73.678 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=6.341 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-10772.031 grad(E)=4.325 E(BOND)=240.242 E(ANGL)=230.849 | | E(DIHE)=621.475 E(IMPR)=73.110 E(VDW )=496.300 E(ELEC)=-12522.353 | | E(HARM)=79.930 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-10832.039 grad(E)=4.012 E(BOND)=254.519 E(ANGL)=232.189 | | E(DIHE)=620.004 E(IMPR)=81.634 E(VDW )=486.184 E(ELEC)=-12620.944 | | E(HARM)=105.190 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=6.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10832.302 grad(E)=3.773 E(BOND)=251.139 E(ANGL)=231.151 | | E(DIHE)=620.091 E(IMPR)=81.053 E(VDW )=486.603 E(ELEC)=-12614.862 | | E(HARM)=103.460 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=6.755 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-10883.566 grad(E)=3.164 E(BOND)=264.594 E(ANGL)=230.330 | | E(DIHE)=619.241 E(IMPR)=82.409 E(VDW )=483.520 E(ELEC)=-12695.135 | | E(HARM)=122.268 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-10884.188 grad(E)=3.504 E(BOND)=270.114 E(ANGL)=231.382 | | E(DIHE)=619.145 E(IMPR)=82.645 E(VDW )=483.385 E(ELEC)=-12704.975 | | E(HARM)=124.788 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=7.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-10924.371 grad(E)=3.882 E(BOND)=285.538 E(ANGL)=226.448 | | E(DIHE)=618.101 E(IMPR)=83.024 E(VDW )=487.190 E(ELEC)=-12778.648 | | E(HARM)=144.223 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=8.342 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-10924.780 grad(E)=3.522 E(BOND)=281.192 E(ANGL)=226.130 | | E(DIHE)=618.190 E(IMPR)=82.949 E(VDW )=486.698 E(ELEC)=-12771.932 | | E(HARM)=142.319 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10966.704 grad(E)=3.405 E(BOND)=278.703 E(ANGL)=220.967 | | E(DIHE)=617.210 E(IMPR)=84.072 E(VDW )=493.047 E(ELEC)=-12834.855 | | E(HARM)=163.932 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-10967.102 grad(E)=3.704 E(BOND)=281.188 E(ANGL)=221.216 | | E(DIHE)=617.115 E(IMPR)=84.236 E(VDW )=493.939 E(ELEC)=-12841.607 | | E(HARM)=166.443 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=9.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11009.027 grad(E)=3.567 E(BOND)=279.549 E(ANGL)=219.891 | | E(DIHE)=616.173 E(IMPR)=83.876 E(VDW )=498.492 E(ELEC)=-12913.894 | | E(HARM)=195.049 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=10.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11009.037 grad(E)=3.520 E(BOND)=279.137 E(ANGL)=219.782 | | E(DIHE)=616.187 E(IMPR)=83.873 E(VDW )=498.384 E(ELEC)=-12912.766 | | E(HARM)=194.570 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=10.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11049.533 grad(E)=3.164 E(BOND)=259.620 E(ANGL)=222.385 | | E(DIHE)=615.281 E(IMPR)=82.869 E(VDW )=502.244 E(ELEC)=-12961.415 | | E(HARM)=216.788 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=11.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11049.569 grad(E)=3.072 E(BOND)=259.270 E(ANGL)=222.124 | | E(DIHE)=615.306 E(IMPR)=82.889 E(VDW )=502.093 E(ELEC)=-12960.000 | | E(HARM)=216.100 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=11.177 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11085.971 grad(E)=2.827 E(BOND)=247.199 E(ANGL)=215.900 | | E(DIHE)=614.712 E(IMPR)=79.493 E(VDW )=506.316 E(ELEC)=-12992.131 | | E(HARM)=229.597 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=11.951 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11087.262 grad(E)=3.403 E(BOND)=249.437 E(ANGL)=215.741 | | E(DIHE)=614.588 E(IMPR)=78.807 E(VDW )=507.476 E(ELEC)=-12999.421 | | E(HARM)=232.890 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=12.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11129.066 grad(E)=2.945 E(BOND)=241.277 E(ANGL)=207.651 | | E(DIHE)=613.856 E(IMPR)=75.642 E(VDW )=512.004 E(ELEC)=-13038.282 | | E(HARM)=243.902 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=12.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11129.577 grad(E)=3.294 E(BOND)=243.461 E(ANGL)=207.594 | | E(DIHE)=613.772 E(IMPR)=75.328 E(VDW )=512.722 E(ELEC)=-13043.090 | | E(HARM)=245.417 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=12.902 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11173.047 grad(E)=3.089 E(BOND)=254.338 E(ANGL)=201.395 | | E(DIHE)=612.963 E(IMPR)=70.425 E(VDW )=512.608 E(ELEC)=-13089.474 | | E(HARM)=250.126 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=12.606 | | 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= 0.0001 ----------------------- | Etotal =-11173.341 grad(E)=3.362 E(BOND)=257.736 E(ANGL)=201.669 | | E(DIHE)=612.896 E(IMPR)=70.038 E(VDW )=512.743 E(ELEC)=-13093.636 | | E(HARM)=250.661 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=12.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11208.763 grad(E)=3.629 E(BOND)=278.463 E(ANGL)=195.619 | | E(DIHE)=612.706 E(IMPR)=66.385 E(VDW )=517.339 E(ELEC)=-13144.651 | | E(HARM)=252.613 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=11.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11210.043 grad(E)=3.004 E(BOND)=270.265 E(ANGL)=195.329 | | E(DIHE)=612.727 E(IMPR)=66.896 E(VDW )=516.352 E(ELEC)=-13136.590 | | E(HARM)=252.103 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=11.819 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11239.665 grad(E)=2.533 E(BOND)=275.867 E(ANGL)=195.276 | | E(DIHE)=612.207 E(IMPR)=63.880 E(VDW )=522.603 E(ELEC)=-13177.172 | | E(HARM)=255.673 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=11.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11239.704 grad(E)=2.623 E(BOND)=276.861 E(ANGL)=195.464 | | E(DIHE)=612.189 E(IMPR)=63.777 E(VDW )=522.874 E(ELEC)=-13178.694 | | E(HARM)=255.839 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=11.150 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11495.543 grad(E)=2.710 E(BOND)=276.861 E(ANGL)=195.464 | | E(DIHE)=612.189 E(IMPR)=63.777 E(VDW )=522.874 E(ELEC)=-13178.694 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=11.150 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11503.980 grad(E)=1.993 E(BOND)=270.651 E(ANGL)=193.595 | | E(DIHE)=612.072 E(IMPR)=64.182 E(VDW )=522.289 E(ELEC)=-13178.608 | | E(HARM)=0.008 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=11.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11511.534 grad(E)=2.263 E(BOND)=266.659 E(ANGL)=190.650 | | E(DIHE)=611.817 E(IMPR)=65.082 E(VDW )=521.056 E(ELEC)=-13178.419 | | E(HARM)=0.077 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=10.790 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-11528.149 grad(E)=1.706 E(BOND)=254.618 E(ANGL)=187.413 | | E(DIHE)=611.459 E(IMPR)=65.816 E(VDW )=520.673 E(ELEC)=-13179.346 | | E(HARM)=0.224 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=10.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11533.398 grad(E)=2.534 E(BOND)=251.229 E(ANGL)=186.120 | | E(DIHE)=611.124 E(IMPR)=66.598 E(VDW )=520.476 E(ELEC)=-13180.243 | | E(HARM)=0.503 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=9.872 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11558.724 grad(E)=2.372 E(BOND)=241.595 E(ANGL)=184.196 | | E(DIHE)=610.528 E(IMPR)=69.263 E(VDW )=522.047 E(ELEC)=-13198.731 | | E(HARM)=1.556 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11559.315 grad(E)=2.752 E(BOND)=242.444 E(ANGL)=184.817 | | E(DIHE)=610.427 E(IMPR)=69.789 E(VDW )=522.425 E(ELEC)=-13202.020 | | E(HARM)=1.825 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=8.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11585.307 grad(E)=2.575 E(BOND)=244.713 E(ANGL)=191.762 | | E(DIHE)=609.130 E(IMPR)=73.230 E(VDW )=523.610 E(ELEC)=-13242.499 | | E(HARM)=4.299 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=8.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11585.308 grad(E)=2.588 E(BOND)=244.806 E(ANGL)=191.828 | | E(DIHE)=609.124 E(IMPR)=73.249 E(VDW )=523.620 E(ELEC)=-13242.698 | | E(HARM)=4.315 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=8.121 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11606.100 grad(E)=2.342 E(BOND)=255.340 E(ANGL)=199.400 | | E(DIHE)=608.098 E(IMPR)=76.600 E(VDW )=526.739 E(ELEC)=-13289.047 | | E(HARM)=7.481 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11606.276 grad(E)=2.135 E(BOND)=253.022 E(ANGL)=198.420 | | E(DIHE)=608.183 E(IMPR)=76.302 E(VDW )=526.433 E(ELEC)=-13285.149 | | E(HARM)=7.169 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-11623.748 grad(E)=1.905 E(BOND)=263.774 E(ANGL)=200.625 | | E(DIHE)=607.531 E(IMPR)=77.641 E(VDW )=529.712 E(ELEC)=-13321.144 | | E(HARM)=9.577 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=7.848 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-11624.669 grad(E)=2.373 E(BOND)=270.056 E(ANGL)=201.854 | | E(DIHE)=607.346 E(IMPR)=78.047 E(VDW )=530.718 E(ELEC)=-13331.511 | | E(HARM)=10.372 E(CDIH)=0.596 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11646.733 grad(E)=2.088 E(BOND)=280.352 E(ANGL)=204.528 | | E(DIHE)=606.392 E(IMPR)=78.689 E(VDW )=535.046 E(ELEC)=-13374.576 | | E(HARM)=14.497 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=7.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11647.659 grad(E)=2.555 E(BOND)=286.416 E(ANGL)=205.991 | | E(DIHE)=606.154 E(IMPR)=78.874 E(VDW )=536.241 E(ELEC)=-13385.419 | | E(HARM)=15.699 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=7.865 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11675.151 grad(E)=2.531 E(BOND)=289.791 E(ANGL)=210.483 | | E(DIHE)=605.288 E(IMPR)=79.508 E(VDW )=540.507 E(ELEC)=-13431.746 | | E(HARM)=22.538 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11676.224 grad(E)=3.080 E(BOND)=294.448 E(ANGL)=212.779 | | E(DIHE)=605.083 E(IMPR)=79.700 E(VDW )=541.707 E(ELEC)=-13442.983 | | E(HARM)=24.456 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=7.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11709.633 grad(E)=2.579 E(BOND)=287.705 E(ANGL)=220.453 | | E(DIHE)=604.184 E(IMPR)=78.990 E(VDW )=548.142 E(ELEC)=-13494.069 | | E(HARM)=35.486 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-11710.574 grad(E)=3.021 E(BOND)=290.317 E(ANGL)=223.136 | | E(DIHE)=604.009 E(IMPR)=78.892 E(VDW )=549.607 E(ELEC)=-13504.338 | | E(HARM)=38.013 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=8.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11743.151 grad(E)=3.059 E(BOND)=274.917 E(ANGL)=227.769 | | E(DIHE)=602.542 E(IMPR)=78.511 E(VDW )=559.677 E(ELEC)=-13550.457 | | E(HARM)=53.785 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=8.516 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11743.156 grad(E)=3.025 E(BOND)=274.814 E(ANGL)=227.659 | | E(DIHE)=602.558 E(IMPR)=78.513 E(VDW )=559.556 E(ELEC)=-13549.940 | | E(HARM)=53.590 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=8.510 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11782.162 grad(E)=2.716 E(BOND)=257.025 E(ANGL)=222.479 | | E(DIHE)=601.691 E(IMPR)=76.441 E(VDW )=572.071 E(ELEC)=-13593.477 | | E(HARM)=71.434 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-11783.841 grad(E)=3.315 E(BOND)=258.336 E(ANGL)=222.656 | | E(DIHE)=601.467 E(IMPR)=75.976 E(VDW )=575.553 E(ELEC)=-13604.768 | | E(HARM)=76.543 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=9.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11818.203 grad(E)=3.358 E(BOND)=261.365 E(ANGL)=214.013 | | E(DIHE)=600.902 E(IMPR)=73.521 E(VDW )=593.847 E(ELEC)=-13676.138 | | E(HARM)=103.652 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=9.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-11819.118 grad(E)=2.860 E(BOND)=256.858 E(ANGL)=214.189 | | E(DIHE)=600.981 E(IMPR)=73.814 E(VDW )=591.126 E(ELEC)=-13666.138 | | E(HARM)=99.556 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=9.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11850.058 grad(E)=2.487 E(BOND)=265.389 E(ANGL)=207.021 | | E(DIHE)=600.328 E(IMPR)=71.724 E(VDW )=601.317 E(ELEC)=-13723.781 | | E(HARM)=117.449 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-11851.216 grad(E)=2.982 E(BOND)=271.728 E(ANGL)=206.504 | | E(DIHE)=600.173 E(IMPR)=71.284 E(VDW )=603.888 E(ELEC)=-13737.411 | | E(HARM)=121.965 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=9.930 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-11873.641 grad(E)=3.104 E(BOND)=299.509 E(ANGL)=197.845 | | E(DIHE)=599.433 E(IMPR)=69.490 E(VDW )=616.876 E(ELEC)=-13812.334 | | E(HARM)=144.914 E(CDIH)=0.931 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-11875.837 grad(E)=2.318 E(BOND)=287.581 E(ANGL)=198.544 | | E(DIHE)=599.606 E(IMPR)=69.843 E(VDW )=613.728 E(ELEC)=-13795.018 | | E(HARM)=139.360 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11892.444 grad(E)=1.994 E(BOND)=293.572 E(ANGL)=194.715 | | E(DIHE)=599.360 E(IMPR)=68.657 E(VDW )=618.418 E(ELEC)=-13826.100 | | E(HARM)=148.601 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=9.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-11892.828 grad(E)=2.284 E(BOND)=296.593 E(ANGL)=194.479 | | E(DIHE)=599.316 E(IMPR)=68.467 E(VDW )=619.290 E(ELEC)=-13831.612 | | E(HARM)=150.302 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=9.539 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11911.887 grad(E)=2.119 E(BOND)=294.805 E(ANGL)=193.887 | | E(DIHE)=598.520 E(IMPR)=67.479 E(VDW )=622.567 E(ELEC)=-13858.806 | | E(HARM)=159.609 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=9.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11912.496 grad(E)=2.489 E(BOND)=296.787 E(ANGL)=194.544 | | E(DIHE)=598.348 E(IMPR)=67.308 E(VDW )=623.351 E(ELEC)=-13864.644 | | E(HARM)=161.708 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=9.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11932.093 grad(E)=2.245 E(BOND)=282.584 E(ANGL)=196.577 | | E(DIHE)=597.328 E(IMPR)=66.876 E(VDW )=627.930 E(ELEC)=-13885.820 | | E(HARM)=172.109 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=9.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11932.096 grad(E)=2.220 E(BOND)=282.591 E(ANGL)=196.500 | | E(DIHE)=597.340 E(IMPR)=66.879 E(VDW )=627.867 E(ELEC)=-13885.561 | | E(HARM)=171.975 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=9.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11946.965 grad(E)=2.174 E(BOND)=271.348 E(ANGL)=198.105 | | E(DIHE)=596.706 E(IMPR)=66.959 E(VDW )=630.685 E(ELEC)=-13899.718 | | E(HARM)=178.398 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=9.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11946.966 grad(E)=2.185 E(BOND)=271.348 E(ANGL)=198.128 | | E(DIHE)=596.702 E(IMPR)=66.960 E(VDW )=630.704 E(ELEC)=-13899.800 | | E(HARM)=178.438 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=9.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11963.244 grad(E)=2.078 E(BOND)=269.056 E(ANGL)=202.098 | | E(DIHE)=595.560 E(IMPR)=67.384 E(VDW )=629.730 E(ELEC)=-13920.751 | | E(HARM)=183.130 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=9.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11963.703 grad(E)=2.389 E(BOND)=270.605 E(ANGL)=203.432 | | E(DIHE)=595.329 E(IMPR)=67.495 E(VDW )=629.607 E(ELEC)=-13924.916 | | E(HARM)=184.141 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=9.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11981.696 grad(E)=2.206 E(BOND)=277.146 E(ANGL)=208.711 | | E(DIHE)=593.602 E(IMPR)=68.213 E(VDW )=626.749 E(ELEC)=-13955.333 | | E(HARM)=188.848 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=9.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3998 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3998 atoms have been selected out of 3998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1566 atoms have been selected out of 3998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.41965 -22.50063 0.28411 velocity [A/ps] : -0.00805 0.00068 -0.00934 ang. mom. [amu A/ps] : 9425.61893 -65297.62647 -32705.77251 kin. ener. [Kcal/mol] : 0.03641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.41965 -22.50063 0.28411 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)=-11020.481 E(kin)=1150.063 temperature=96.505 | | Etotal =-12170.544 grad(E)=2.322 E(BOND)=277.146 E(ANGL)=208.711 | | E(DIHE)=593.602 E(IMPR)=68.213 E(VDW )=626.749 E(ELEC)=-13955.333 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=9.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9932.898 E(kin)=1040.958 temperature=87.349 | | Etotal =-10973.856 grad(E)=16.147 E(BOND)=639.850 E(ANGL)=484.016 | | E(DIHE)=586.701 E(IMPR)=78.161 E(VDW )=603.114 E(ELEC)=-13785.011 | | E(HARM)=402.289 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=13.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10328.821 E(kin)=1016.475 temperature=85.295 | | Etotal =-11345.296 grad(E)=13.325 E(BOND)=506.915 E(ANGL)=394.469 | | E(DIHE)=588.384 E(IMPR)=78.429 E(VDW )=644.232 E(ELEC)=-13869.544 | | E(HARM)=296.761 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=12.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=340.884 E(kin)=123.078 temperature=10.328 | | Etotal =271.735 grad(E)=2.333 E(BOND)=67.540 E(ANGL)=56.619 | | E(DIHE)=2.331 E(IMPR)=3.622 E(VDW )=21.675 E(ELEC)=66.938 | | E(HARM)=133.874 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10060.674 E(kin)=1209.057 temperature=101.455 | | Etotal =-11269.731 grad(E)=15.137 E(BOND)=510.780 E(ANGL)=443.208 | | E(DIHE)=591.245 E(IMPR)=77.559 E(VDW )=686.731 E(ELEC)=-13962.025 | | E(HARM)=359.713 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=20.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9972.271 E(kin)=1218.691 temperature=102.263 | | Etotal =-11190.963 grad(E)=14.526 E(BOND)=538.556 E(ANGL)=433.307 | | E(DIHE)=588.512 E(IMPR)=80.378 E(VDW )=643.652 E(ELEC)=-13900.405 | | E(HARM)=407.795 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=14.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.682 E(kin)=82.161 temperature=6.894 | | Etotal =93.364 grad(E)=1.555 E(BOND)=59.402 E(ANGL)=42.424 | | E(DIHE)=2.419 E(IMPR)=2.959 E(VDW )=22.087 E(ELEC)=51.593 | | E(HARM)=24.909 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=2.218 | | 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)=-10150.546 E(kin)=1117.583 temperature=93.779 | | Etotal =-11268.129 grad(E)=13.926 E(BOND)=522.735 E(ANGL)=413.888 | | E(DIHE)=588.448 E(IMPR)=79.404 E(VDW )=643.942 E(ELEC)=-13884.975 | | E(HARM)=352.278 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=13.774 | | 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 100 steps ----------------------- | E(kin)+E(total)=301.392 E(kin)=145.506 temperature=12.210 | | Etotal =217.331 grad(E)=2.071 E(BOND)=65.539 E(ANGL)=53.665 | | E(DIHE)=2.376 E(IMPR)=3.448 E(VDW )=21.884 E(ELEC)=61.720 | | E(HARM)=111.146 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=2.042 | | 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 397450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10065.483 E(kin)=1246.974 temperature=104.637 | | Etotal =-11312.457 grad(E)=13.368 E(BOND)=513.162 E(ANGL)=384.881 | | E(DIHE)=597.064 E(IMPR)=81.321 E(VDW )=634.540 E(ELEC)=-13889.602 | | E(HARM)=346.331 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=18.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10064.358 E(kin)=1193.674 temperature=100.164 | | Etotal =-11258.032 grad(E)=14.189 E(BOND)=530.355 E(ANGL)=415.277 | | E(DIHE)=592.962 E(IMPR)=78.627 E(VDW )=665.245 E(ELEC)=-13912.172 | | E(HARM)=354.269 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=15.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.983 E(kin)=67.110 temperature=5.631 | | Etotal =64.141 grad(E)=1.160 E(BOND)=52.081 E(ANGL)=28.388 | | E(DIHE)=2.774 E(IMPR)=1.552 E(VDW )=24.399 E(ELEC)=24.211 | | E(HARM)=3.328 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=2.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10121.817 E(kin)=1142.947 temperature=95.907 | | Etotal =-11264.763 grad(E)=14.013 E(BOND)=525.275 E(ANGL)=414.351 | | E(DIHE)=589.953 E(IMPR)=79.145 E(VDW )=651.043 E(ELEC)=-13894.041 | | E(HARM)=352.942 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=14.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=249.497 E(kin)=130.010 temperature=10.909 | | Etotal =181.336 grad(E)=1.823 E(BOND)=61.487 E(ANGL)=46.787 | | E(DIHE)=3.295 E(IMPR)=2.977 E(VDW )=24.871 E(ELEC)=53.846 | | E(HARM)=90.776 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=2.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10104.098 E(kin)=1155.142 temperature=96.931 | | Etotal =-11259.239 grad(E)=14.655 E(BOND)=535.098 E(ANGL)=419.079 | | E(DIHE)=590.927 E(IMPR)=76.905 E(VDW )=660.235 E(ELEC)=-13911.457 | | E(HARM)=354.456 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=13.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10089.536 E(kin)=1197.397 temperature=100.476 | | Etotal =-11286.932 grad(E)=14.132 E(BOND)=516.059 E(ANGL)=410.884 | | E(DIHE)=595.316 E(IMPR)=81.843 E(VDW )=635.381 E(ELEC)=-13900.570 | | E(HARM)=358.463 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=13.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.817 E(kin)=50.172 temperature=4.210 | | Etotal =47.039 grad(E)=0.725 E(BOND)=43.119 E(ANGL)=18.970 | | E(DIHE)=1.964 E(IMPR)=2.750 E(VDW )=13.016 E(ELEC)=23.489 | | E(HARM)=8.001 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=2.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10113.746 E(kin)=1156.559 temperature=97.050 | | Etotal =-11270.306 grad(E)=14.043 E(BOND)=522.971 E(ANGL)=413.485 | | E(DIHE)=591.294 E(IMPR)=79.819 E(VDW )=647.128 E(ELEC)=-13895.673 | | E(HARM)=354.322 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=14.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.578 E(kin)=117.738 temperature=9.880 | | Etotal =159.083 grad(E)=1.621 E(BOND)=57.587 E(ANGL)=41.641 | | E(DIHE)=3.808 E(IMPR)=3.147 E(VDW )=23.500 E(ELEC)=48.171 | | E(HARM)=78.752 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=2.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42148 -22.50096 0.28161 velocity [A/ps] : 0.00286 0.04527 0.01600 ang. mom. [amu A/ps] : -74402.95558 17207.57776 -16835.96188 kin. ener. [Kcal/mol] : 0.55263 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: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1566 atoms have been selected out of 3998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42148 -22.50096 0.28161 velocity [A/ps] : -0.02232 0.04721 0.00976 ang. mom. [amu A/ps] : 23439.13527 46894.21282 -70464.05548 kin. ener. [Kcal/mol] : 0.67427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42148 -22.50096 0.28161 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)=-9202.790 E(kin)=2410.905 temperature=202.305 | | Etotal =-11613.696 grad(E)=14.364 E(BOND)=535.098 E(ANGL)=419.079 | | E(DIHE)=590.927 E(IMPR)=76.905 E(VDW )=660.235 E(ELEC)=-13911.457 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=13.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7665.478 E(kin)=2241.928 temperature=188.126 | | Etotal =-9907.406 grad(E)=23.912 E(BOND)=1049.753 E(ANGL)=754.710 | | E(DIHE)=586.624 E(IMPR)=91.274 E(VDW )=608.544 E(ELEC)=-13713.180 | | E(HARM)=688.311 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=24.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8261.681 E(kin)=2132.421 temperature=178.937 | | Etotal =-10394.102 grad(E)=21.594 E(BOND)=862.646 E(ANGL)=644.832 | | E(DIHE)=588.717 E(IMPR)=86.593 E(VDW )=646.364 E(ELEC)=-13800.705 | | E(HARM)=553.866 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=20.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=502.779 E(kin)=151.470 temperature=12.710 | | Etotal =419.410 grad(E)=1.902 E(BOND)=84.066 E(ANGL)=74.324 | | E(DIHE)=1.805 E(IMPR)=4.661 E(VDW )=35.861 E(ELEC)=95.680 | | E(HARM)=240.926 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7713.109 E(kin)=2354.412 temperature=197.564 | | Etotal =-10067.521 grad(E)=24.166 E(BOND)=948.115 E(ANGL)=756.035 | | E(DIHE)=588.537 E(IMPR)=84.409 E(VDW )=730.139 E(ELEC)=-13839.970 | | E(HARM)=639.087 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=24.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7679.131 E(kin)=2395.452 temperature=201.008 | | Etotal =-10074.584 grad(E)=23.071 E(BOND)=945.817 E(ANGL)=708.275 | | E(DIHE)=587.538 E(IMPR)=86.438 E(VDW )=688.016 E(ELEC)=-13780.467 | | E(HARM)=666.080 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=20.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.584 E(kin)=78.898 temperature=6.621 | | Etotal =79.640 grad(E)=1.084 E(BOND)=60.212 E(ANGL)=49.273 | | E(DIHE)=2.217 E(IMPR)=3.699 E(VDW )=39.578 E(ELEC)=50.716 | | E(HARM)=15.844 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=2.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7970.406 E(kin)=2263.936 temperature=189.972 | | Etotal =-10234.343 grad(E)=22.333 E(BOND)=904.232 E(ANGL)=676.554 | | E(DIHE)=588.127 E(IMPR)=86.515 E(VDW )=667.190 E(ELEC)=-13790.586 | | E(HARM)=609.973 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=20.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=459.880 E(kin)=178.551 temperature=14.983 | | Etotal =341.536 grad(E)=1.715 E(BOND)=84.117 E(ANGL)=70.584 | | E(DIHE)=2.106 E(IMPR)=4.208 E(VDW )=43.127 E(ELEC)=77.239 | | E(HARM)=179.711 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=3.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7702.147 E(kin)=2377.906 temperature=199.536 | | Etotal =-10080.053 grad(E)=22.666 E(BOND)=907.833 E(ANGL)=680.156 | | E(DIHE)=593.793 E(IMPR)=86.977 E(VDW )=656.266 E(ELEC)=-13687.136 | | E(HARM)=660.672 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=19.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7726.335 E(kin)=2381.376 temperature=199.827 | | Etotal =-10107.711 grad(E)=22.874 E(BOND)=929.177 E(ANGL)=695.803 | | E(DIHE)=590.905 E(IMPR)=83.101 E(VDW )=678.328 E(ELEC)=-13738.694 | | E(HARM)=633.321 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=17.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.927 E(kin)=69.107 temperature=5.799 | | Etotal =68.761 grad(E)=0.935 E(BOND)=54.180 E(ANGL)=36.422 | | E(DIHE)=3.645 E(IMPR)=3.573 E(VDW )=32.490 E(ELEC)=38.438 | | E(HARM)=11.436 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7889.049 E(kin)=2303.083 temperature=193.257 | | Etotal =-10192.132 grad(E)=22.513 E(BOND)=912.547 E(ANGL)=682.970 | | E(DIHE)=589.053 E(IMPR)=85.377 E(VDW )=670.902 E(ELEC)=-13773.289 | | E(HARM)=617.755 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=19.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=392.793 E(kin)=160.967 temperature=13.507 | | Etotal =287.930 grad(E)=1.522 E(BOND)=76.380 E(ANGL)=62.016 | | E(DIHE)=3.016 E(IMPR)=4.319 E(VDW )=40.242 E(ELEC)=71.190 | | E(HARM)=147.294 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=3.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7761.414 E(kin)=2431.076 temperature=203.998 | | Etotal =-10192.490 grad(E)=22.378 E(BOND)=908.834 E(ANGL)=650.735 | | E(DIHE)=597.563 E(IMPR)=80.339 E(VDW )=691.286 E(ELEC)=-13743.745 | | E(HARM)=594.871 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=24.876 | | 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)=-7718.251 E(kin)=2395.245 temperature=200.991 | | Etotal =-10113.497 grad(E)=22.887 E(BOND)=928.611 E(ANGL)=688.997 | | E(DIHE)=597.066 E(IMPR)=83.857 E(VDW )=673.982 E(ELEC)=-13734.228 | | E(HARM)=625.096 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=19.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.999 E(kin)=44.272 temperature=3.715 | | Etotal =49.939 grad(E)=0.464 E(BOND)=46.361 E(ANGL)=27.978 | | E(DIHE)=3.282 E(IMPR)=2.886 E(VDW )=11.413 E(ELEC)=38.576 | | E(HARM)=21.155 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7846.350 E(kin)=2326.124 temperature=195.191 | | Etotal =-10172.473 grad(E)=22.607 E(BOND)=916.563 E(ANGL)=684.477 | | E(DIHE)=591.056 E(IMPR)=84.997 E(VDW )=671.672 E(ELEC)=-13763.524 | | E(HARM)=619.591 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=19.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=348.290 E(kin)=146.681 temperature=12.308 | | Etotal =252.905 grad(E)=1.348 E(BOND)=70.435 E(ANGL)=55.561 | | E(DIHE)=4.643 E(IMPR)=4.062 E(VDW )=35.340 E(ELEC)=66.777 | | E(HARM)=128.037 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.393 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42397 -22.50181 0.28251 velocity [A/ps] : -0.04354 -0.02654 0.04450 ang. mom. [amu A/ps] : 167882.21913 -53913.62465 -54383.15909 kin. ener. [Kcal/mol] : 1.09410 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: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1566 atoms have been selected out of 3998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42397 -22.50181 0.28251 velocity [A/ps] : 0.01521 0.00277 -0.02029 ang. mom. [amu A/ps] : -81036.45215 -40460.78717 -14936.66187 kin. ener. [Kcal/mol] : 0.15539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42397 -22.50181 0.28251 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)=-7201.747 E(kin)=3585.614 temperature=300.878 | | Etotal =-10787.361 grad(E)=21.945 E(BOND)=908.834 E(ANGL)=650.735 | | E(DIHE)=597.563 E(IMPR)=80.339 E(VDW )=691.286 E(ELEC)=-13743.745 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=24.876 | | 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 397894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5198.597 E(kin)=3439.760 temperature=288.639 | | Etotal =-8638.358 grad(E)=29.685 E(BOND)=1391.536 E(ANGL)=994.532 | | E(DIHE)=597.548 E(IMPR)=91.661 E(VDW )=582.522 E(ELEC)=-13324.164 | | E(HARM)=1004.623 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=19.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6034.798 E(kin)=3246.300 temperature=272.405 | | Etotal =-9281.097 grad(E)=27.402 E(BOND)=1221.021 E(ANGL)=902.794 | | E(DIHE)=599.593 E(IMPR)=88.476 E(VDW )=693.503 E(ELEC)=-13595.557 | | E(HARM)=779.860 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=24.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=661.913 E(kin)=167.369 temperature=14.044 | | Etotal =577.494 grad(E)=1.660 E(BOND)=103.570 E(ANGL)=82.317 | | E(DIHE)=2.261 E(IMPR)=3.083 E(VDW )=68.386 E(ELEC)=156.663 | | E(HARM)=337.312 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=2.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5281.690 E(kin)=3589.700 temperature=301.220 | | Etotal =-8871.390 grad(E)=29.404 E(BOND)=1326.730 E(ANGL)=987.299 | | E(DIHE)=597.250 E(IMPR)=76.857 E(VDW )=776.531 E(ELEC)=-13565.618 | | E(HARM)=889.232 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=34.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5186.810 E(kin)=3592.868 temperature=301.486 | | Etotal =-8779.678 grad(E)=29.165 E(BOND)=1336.098 E(ANGL)=999.300 | | E(DIHE)=597.380 E(IMPR)=88.949 E(VDW )=652.572 E(ELEC)=-13411.076 | | E(HARM)=929.051 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=23.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.248 E(kin)=59.175 temperature=4.966 | | Etotal =78.607 grad(E)=0.517 E(BOND)=48.861 E(ANGL)=39.985 | | E(DIHE)=2.778 E(IMPR)=4.667 E(VDW )=59.674 E(ELEC)=78.187 | | E(HARM)=29.365 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=4.072 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5610.804 E(kin)=3419.584 temperature=286.946 | | Etotal =-9030.388 grad(E)=28.283 E(BOND)=1278.559 E(ANGL)=951.047 | | E(DIHE)=598.486 E(IMPR)=88.713 E(VDW )=673.037 E(ELEC)=-13503.316 | | E(HARM)=854.455 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=23.976 | | 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 100 steps ----------------------- | E(kin)+E(total)=632.144 E(kin)=213.973 temperature=17.955 | | Etotal =482.384 grad(E)=1.513 E(BOND)=99.336 E(ANGL)=80.721 | | E(DIHE)=2.764 E(IMPR)=3.962 E(VDW )=67.362 E(ELEC)=154.391 | | E(HARM)=250.769 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5305.126 E(kin)=3574.979 temperature=299.985 | | Etotal =-8880.105 grad(E)=28.733 E(BOND)=1290.823 E(ANGL)=1010.315 | | E(DIHE)=608.539 E(IMPR)=95.936 E(VDW )=641.077 E(ELEC)=-13441.541 | | E(HARM)=886.261 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5309.534 E(kin)=3578.055 temperature=300.243 | | Etotal =-8887.589 grad(E)=28.827 E(BOND)=1321.239 E(ANGL)=981.671 | | E(DIHE)=601.367 E(IMPR)=90.079 E(VDW )=709.928 E(ELEC)=-13507.480 | | E(HARM)=884.451 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=26.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.237 E(kin)=46.020 temperature=3.862 | | Etotal =44.987 grad(E)=0.484 E(BOND)=57.198 E(ANGL)=40.754 | | E(DIHE)=6.600 E(IMPR)=6.497 E(VDW )=58.315 E(ELEC)=48.887 | | E(HARM)=9.895 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5510.381 E(kin)=3472.408 temperature=291.378 | | Etotal =-8982.788 grad(E)=28.464 E(BOND)=1292.786 E(ANGL)=961.255 | | E(DIHE)=599.447 E(IMPR)=89.168 E(VDW )=685.334 E(ELEC)=-13504.704 | | E(HARM)=864.454 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=24.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=535.365 E(kin)=191.858 temperature=16.099 | | Etotal =400.420 grad(E)=1.292 E(BOND)=89.854 E(ANGL)=71.456 | | E(DIHE)=4.632 E(IMPR)=4.995 E(VDW )=66.791 E(ELEC)=129.196 | | E(HARM)=205.320 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5342.449 E(kin)=3716.064 temperature=311.824 | | Etotal =-9058.513 grad(E)=27.957 E(BOND)=1237.596 E(ANGL)=941.416 | | E(DIHE)=609.201 E(IMPR)=88.398 E(VDW )=687.814 E(ELEC)=-13471.767 | | E(HARM)=819.972 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=24.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5301.864 E(kin)=3584.741 temperature=300.804 | | Etotal =-8886.605 grad(E)=28.773 E(BOND)=1312.325 E(ANGL)=985.355 | | E(DIHE)=609.080 E(IMPR)=92.144 E(VDW )=632.207 E(ELEC)=-13454.150 | | E(HARM)=906.249 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=25.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.677 E(kin)=45.495 temperature=3.818 | | Etotal =49.831 grad(E)=0.317 E(BOND)=48.088 E(ANGL)=22.648 | | E(DIHE)=3.798 E(IMPR)=5.917 E(VDW )=37.590 E(ELEC)=38.503 | | E(HARM)=32.590 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=1.876 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5458.251 E(kin)=3500.491 temperature=293.735 | | Etotal =-8958.742 grad(E)=28.542 E(BOND)=1297.671 E(ANGL)=967.280 | | E(DIHE)=601.855 E(IMPR)=89.912 E(VDW )=672.053 E(ELEC)=-13492.066 | | E(HARM)=874.903 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=24.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=472.399 E(kin)=174.616 temperature=14.652 | | Etotal =350.153 grad(E)=1.138 E(BOND)=81.884 E(ANGL)=63.770 | | E(DIHE)=6.091 E(IMPR)=5.397 E(VDW )=65.025 E(ELEC)=115.622 | | E(HARM)=179.472 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=3.553 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42058 -22.50359 0.28373 velocity [A/ps] : 0.08207 0.01514 -0.02936 ang. mom. [amu A/ps] : -38366.07020 -64353.31310 -11762.55921 kin. ener. [Kcal/mol] : 1.86966 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: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1566 atoms have been selected out of 3998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42058 -22.50359 0.28373 velocity [A/ps] : 0.03000 -0.02331 0.02119 ang. mom. [amu A/ps] : 45053.23118 -15121.87076 18215.89841 kin. ener. [Kcal/mol] : 0.45208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42058 -22.50359 0.28373 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)=-5099.221 E(kin)=4779.264 temperature=401.040 | | Etotal =-9878.485 grad(E)=27.544 E(BOND)=1237.596 E(ANGL)=941.416 | | E(DIHE)=609.201 E(IMPR)=88.398 E(VDW )=687.814 E(ELEC)=-13471.767 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=24.091 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2766.337 E(kin)=4568.412 temperature=383.347 | | Etotal =-7334.750 grad(E)=34.846 E(BOND)=1862.459 E(ANGL)=1316.257 | | E(DIHE)=603.684 E(IMPR)=101.826 E(VDW )=570.667 E(ELEC)=-13187.713 | | E(HARM)=1360.808 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=35.152 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3776.025 E(kin)=4382.242 temperature=367.725 | | Etotal =-8158.267 grad(E)=32.247 E(BOND)=1604.066 E(ANGL)=1202.841 | | E(DIHE)=608.043 E(IMPR)=91.452 E(VDW )=651.844 E(ELEC)=-13358.947 | | E(HARM)=1008.880 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=27.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=766.858 E(kin)=171.812 temperature=14.417 | | Etotal =683.554 grad(E)=1.634 E(BOND)=123.288 E(ANGL)=105.088 | | E(DIHE)=3.289 E(IMPR)=5.313 E(VDW )=65.594 E(ELEC)=130.096 | | E(HARM)=450.596 E(CDIH)=2.374 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 398628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2867.080 E(kin)=4764.879 temperature=399.833 | | Etotal =-7631.959 grad(E)=34.521 E(BOND)=1754.760 E(ANGL)=1336.269 | | E(DIHE)=598.111 E(IMPR)=100.293 E(VDW )=732.233 E(ELEC)=-13360.143 | | E(HARM)=1156.914 E(CDIH)=14.021 E(NCS )=0.000 E(NOE )=35.584 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.217 E(kin)=4789.033 temperature=401.859 | | Etotal =-7609.249 grad(E)=33.985 E(BOND)=1745.309 E(ANGL)=1292.767 | | E(DIHE)=601.761 E(IMPR)=98.176 E(VDW )=636.734 E(ELEC)=-13206.765 | | E(HARM)=1188.744 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=27.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.360 E(kin)=83.260 temperature=6.987 | | Etotal =95.101 grad(E)=0.798 E(BOND)=75.211 E(ANGL)=59.642 | | E(DIHE)=6.237 E(IMPR)=5.510 E(VDW )=64.075 E(ELEC)=76.721 | | E(HARM)=56.206 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3298.121 E(kin)=4585.637 temperature=384.792 | | Etotal =-7883.758 grad(E)=33.116 E(BOND)=1674.688 E(ANGL)=1247.804 | | E(DIHE)=604.902 E(IMPR)=94.814 E(VDW )=644.289 E(ELEC)=-13282.856 | | E(HARM)=1098.812 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=27.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=723.929 E(kin)=244.122 temperature=20.485 | | Etotal =559.911 grad(E)=1.552 E(BOND)=124.160 E(ANGL)=96.550 | | E(DIHE)=5.893 E(IMPR)=6.371 E(VDW )=65.277 E(ELEC)=131.131 | | E(HARM)=333.445 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=5.740 | | 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 398463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2878.647 E(kin)=4826.030 temperature=404.964 | | Etotal =-7704.678 grad(E)=33.479 E(BOND)=1654.628 E(ANGL)=1263.563 | | E(DIHE)=592.181 E(IMPR)=95.679 E(VDW )=662.634 E(ELEC)=-13152.336 | | E(HARM)=1140.878 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=33.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2876.174 E(kin)=4768.869 temperature=400.167 | | Etotal =-7645.044 grad(E)=33.902 E(BOND)=1723.447 E(ANGL)=1297.355 | | E(DIHE)=591.738 E(IMPR)=99.374 E(VDW )=698.235 E(ELEC)=-13259.473 | | E(HARM)=1163.392 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=33.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.106 E(kin)=63.945 temperature=5.366 | | Etotal =63.206 grad(E)=0.599 E(BOND)=74.577 E(ANGL)=49.743 | | E(DIHE)=5.031 E(IMPR)=4.438 E(VDW )=30.604 E(ELEC)=53.544 | | E(HARM)=29.323 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=1.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3157.472 E(kin)=4646.715 temperature=389.917 | | Etotal =-7804.187 grad(E)=33.378 E(BOND)=1690.941 E(ANGL)=1264.321 | | E(DIHE)=600.514 E(IMPR)=96.334 E(VDW )=662.271 E(ELEC)=-13275.062 | | E(HARM)=1120.338 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=29.486 | | 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 150 steps ----------------------- | E(kin)+E(total)=623.701 E(kin)=220.350 temperature=18.490 | | Etotal =472.223 grad(E)=1.365 E(BOND)=112.514 E(ANGL)=87.092 | | E(DIHE)=8.372 E(IMPR)=6.185 E(VDW )=61.641 E(ELEC)=111.986 | | E(HARM)=274.476 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=5.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2986.343 E(kin)=4867.960 temperature=408.482 | | Etotal =-7854.303 grad(E)=32.644 E(BOND)=1665.645 E(ANGL)=1256.535 | | E(DIHE)=599.847 E(IMPR)=94.715 E(VDW )=704.207 E(ELEC)=-13268.317 | | E(HARM)=1048.340 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=33.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2913.775 E(kin)=4785.483 temperature=401.562 | | Etotal =-7699.258 grad(E)=33.796 E(BOND)=1718.770 E(ANGL)=1285.587 | | E(DIHE)=598.357 E(IMPR)=96.195 E(VDW )=636.481 E(ELEC)=-13224.250 | | E(HARM)=1152.601 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=30.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.706 E(kin)=61.791 temperature=5.185 | | Etotal =73.009 grad(E)=0.677 E(BOND)=61.434 E(ANGL)=41.052 | | E(DIHE)=2.998 E(IMPR)=1.201 E(VDW )=19.950 E(ELEC)=51.909 | | E(HARM)=50.507 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3096.548 E(kin)=4681.407 temperature=392.828 | | Etotal =-7777.955 grad(E)=33.482 E(BOND)=1697.898 E(ANGL)=1269.637 | | E(DIHE)=599.975 E(IMPR)=96.299 E(VDW )=655.823 E(ELEC)=-13262.359 | | E(HARM)=1128.404 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=29.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=550.540 E(kin)=202.437 temperature=16.987 | | Etotal =413.090 grad(E)=1.243 E(BOND)=102.875 E(ANGL)=78.708 | | E(DIHE)=7.463 E(IMPR)=5.390 E(VDW )=55.443 E(ELEC)=102.778 | | E(HARM)=239.449 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=5.071 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42128 -22.49781 0.28173 velocity [A/ps] : -0.01696 0.01307 0.02219 ang. mom. [amu A/ps] : -86348.09006 -12531.64752 151232.78216 kin. ener. [Kcal/mol] : 0.22717 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: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1566 atoms have been selected out of 3998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42128 -22.49781 0.28173 velocity [A/ps] : 0.02481 -0.01150 0.04481 ang. mom. [amu A/ps] : 69236.15764 40659.75552 -44846.08974 kin. ener. [Kcal/mol] : 0.65835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42128 -22.49781 0.28173 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)=-3009.902 E(kin)=5892.741 temperature=494.474 | | Etotal =-8902.643 grad(E)=32.153 E(BOND)=1665.645 E(ANGL)=1256.535 | | E(DIHE)=599.847 E(IMPR)=94.715 E(VDW )=704.207 E(ELEC)=-13268.317 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=33.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-352.676 E(kin)=5829.390 temperature=489.158 | | Etotal =-6182.066 grad(E)=38.225 E(BOND)=2175.576 E(ANGL)=1620.959 | | E(DIHE)=593.565 E(IMPR)=139.808 E(VDW )=576.591 E(ELEC)=-12929.035 | | E(HARM)=1590.070 E(CDIH)=10.766 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1526.031 E(kin)=5522.349 temperature=463.394 | | Etotal =-7048.380 grad(E)=36.546 E(BOND)=1951.262 E(ANGL)=1512.614 | | E(DIHE)=602.531 E(IMPR)=114.615 E(VDW )=678.032 E(ELEC)=-13123.943 | | E(HARM)=1169.317 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=38.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=878.773 E(kin)=190.430 temperature=15.979 | | Etotal =797.440 grad(E)=1.610 E(BOND)=131.478 E(ANGL)=118.401 | | E(DIHE)=3.316 E(IMPR)=13.222 E(VDW )=72.081 E(ELEC)=130.937 | | E(HARM)=524.733 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=5.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-340.575 E(kin)=5935.381 temperature=498.052 | | Etotal =-6275.956 grad(E)=39.195 E(BOND)=2139.365 E(ANGL)=1788.365 | | E(DIHE)=590.608 E(IMPR)=113.525 E(VDW )=638.259 E(ELEC)=-13046.489 | | E(HARM)=1441.039 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=46.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-327.734 E(kin)=5961.550 temperature=500.248 | | Etotal =-6289.285 grad(E)=38.442 E(BOND)=2129.379 E(ANGL)=1651.054 | | E(DIHE)=594.400 E(IMPR)=125.562 E(VDW )=586.036 E(ELEC)=-12873.929 | | E(HARM)=1451.593 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=36.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.802 E(kin)=76.877 temperature=6.451 | | Etotal =77.966 grad(E)=0.687 E(BOND)=46.163 E(ANGL)=71.406 | | E(DIHE)=4.168 E(IMPR)=7.307 E(VDW )=29.049 E(ELEC)=65.925 | | E(HARM)=42.541 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-926.883 E(kin)=5741.950 temperature=481.821 | | Etotal =-6668.832 grad(E)=37.494 E(BOND)=2040.321 E(ANGL)=1581.834 | | E(DIHE)=598.465 E(IMPR)=120.089 E(VDW )=632.034 E(ELEC)=-12998.936 | | E(HARM)=1310.455 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=37.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=863.329 E(kin)=263.270 temperature=22.092 | | Etotal =681.946 grad(E)=1.559 E(BOND)=132.816 E(ANGL)=119.792 | | E(DIHE)=5.542 E(IMPR)=12.003 E(VDW )=71.663 E(ELEC)=162.395 | | E(HARM)=398.117 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-508.078 E(kin)=5870.563 temperature=492.613 | | Etotal =-6378.642 grad(E)=38.423 E(BOND)=2138.686 E(ANGL)=1640.092 | | E(DIHE)=611.486 E(IMPR)=112.168 E(VDW )=615.785 E(ELEC)=-12931.374 | | E(HARM)=1393.314 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=37.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-480.219 E(kin)=5983.252 temperature=502.069 | | Etotal =-6463.471 grad(E)=38.106 E(BOND)=2094.696 E(ANGL)=1629.801 | | E(DIHE)=603.161 E(IMPR)=106.422 E(VDW )=662.681 E(ELEC)=-12972.295 | | E(HARM)=1369.826 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=34.524 | | 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)=63.072 E(kin)=68.440 temperature=5.743 | | Etotal =72.070 grad(E)=0.585 E(BOND)=36.361 E(ANGL)=56.819 | | E(DIHE)=5.397 E(IMPR)=3.649 E(VDW )=29.146 E(ELEC)=55.523 | | E(HARM)=30.588 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-777.995 E(kin)=5822.384 temperature=488.570 | | Etotal =-6600.379 grad(E)=37.698 E(BOND)=2058.446 E(ANGL)=1597.823 | | E(DIHE)=600.031 E(IMPR)=115.533 E(VDW )=642.250 E(ELEC)=-12990.055 | | E(HARM)=1330.245 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=36.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=736.582 E(kin)=246.390 temperature=20.675 | | Etotal =566.690 grad(E)=1.348 E(BOND)=113.392 E(ANGL)=105.613 | | E(DIHE)=5.923 E(IMPR)=11.916 E(VDW )=62.575 E(ELEC)=136.992 | | E(HARM)=326.741 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-455.281 E(kin)=6135.595 temperature=514.853 | | Etotal =-6590.876 grad(E)=37.071 E(BOND)=2058.672 E(ANGL)=1530.215 | | E(DIHE)=617.599 E(IMPR)=111.324 E(VDW )=654.436 E(ELEC)=-12987.074 | | E(HARM)=1373.575 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=43.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-485.207 E(kin)=5955.476 temperature=499.738 | | Etotal =-6440.683 grad(E)=38.066 E(BOND)=2092.406 E(ANGL)=1636.051 | | E(DIHE)=616.119 E(IMPR)=113.507 E(VDW )=638.719 E(ELEC)=-12991.612 | | E(HARM)=1411.428 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=34.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.103 E(kin)=70.376 temperature=5.905 | | Etotal =71.285 grad(E)=0.604 E(BOND)=48.325 E(ANGL)=57.381 | | E(DIHE)=2.426 E(IMPR)=6.080 E(VDW )=14.649 E(ELEC)=45.665 | | E(HARM)=12.996 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=6.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-704.798 E(kin)=5855.657 temperature=491.362 | | Etotal =-6560.455 grad(E)=37.790 E(BOND)=2066.936 E(ANGL)=1607.380 | | E(DIHE)=604.053 E(IMPR)=115.027 E(VDW )=641.367 E(ELEC)=-12990.445 | | E(HARM)=1350.541 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=36.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=650.461 E(kin)=223.809 temperature=18.780 | | Etotal =496.895 grad(E)=1.217 E(BOND)=102.193 E(ANGL)=97.277 | | E(DIHE)=8.736 E(IMPR)=10.794 E(VDW )=54.705 E(ELEC)=120.817 | | E(HARM)=285.216 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=6.446 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.03208 0.04552 0.00700 ang. mom. [amu A/ps] :-142381.36908 -43902.44437 269969.27035 kin. ener. [Kcal/mol] : 0.75247 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: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3998 SELRPN: 0 atoms have been selected out of 3998 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.02006 0.00574 -0.01185 ang. mom. [amu A/ps] : -93804.57143 138913.45818-138200.26051 kin. ener. [Kcal/mol] : 0.13753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 10365 exclusions, 3543 interactions(1-4) and 6822 GB exclusions NBONDS: found 399164 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)=-798.444 E(kin)=5930.809 temperature=497.669 | | Etotal =-6729.252 grad(E)=36.611 E(BOND)=2058.672 E(ANGL)=1530.215 | | E(DIHE)=1852.798 E(IMPR)=111.324 E(VDW )=654.436 E(ELEC)=-12987.074 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=43.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-752.077 E(kin)=5940.019 temperature=498.441 | | Etotal =-6692.095 grad(E)=37.351 E(BOND)=2093.966 E(ANGL)=1718.288 | | E(DIHE)=1539.065 E(IMPR)=122.893 E(VDW )=510.698 E(ELEC)=-12741.596 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=57.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-698.104 E(kin)=5954.743 temperature=499.677 | | Etotal =-6652.848 grad(E)=36.873 E(BOND)=2056.257 E(ANGL)=1655.629 | | E(DIHE)=1660.570 E(IMPR)=115.600 E(VDW )=646.238 E(ELEC)=-12846.595 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=48.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.982 E(kin)=63.991 temperature=5.370 | | Etotal =70.993 grad(E)=0.321 E(BOND)=48.027 E(ANGL)=53.664 | | E(DIHE)=87.098 E(IMPR)=6.671 E(VDW )=74.435 E(ELEC)=92.568 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=8.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1049.176 E(kin)=5903.371 temperature=495.366 | | Etotal =-6952.547 grad(E)=37.312 E(BOND)=1988.900 E(ANGL)=1745.450 | | E(DIHE)=1438.417 E(IMPR)=134.919 E(VDW )=372.307 E(ELEC)=-12705.090 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=60.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-965.726 E(kin)=5994.825 temperature=503.040 | | Etotal =-6960.551 grad(E)=36.468 E(BOND)=1997.933 E(ANGL)=1687.614 | | E(DIHE)=1482.459 E(IMPR)=128.358 E(VDW )=387.973 E(ELEC)=-12713.510 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=56.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.709 E(kin)=66.608 temperature=5.589 | | Etotal =84.193 grad(E)=0.484 E(BOND)=46.966 E(ANGL)=41.590 | | E(DIHE)=35.103 E(IMPR)=6.448 E(VDW )=65.961 E(ELEC)=35.954 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-831.915 E(kin)=5974.784 temperature=501.359 | | Etotal =-6806.699 grad(E)=36.671 E(BOND)=2027.095 E(ANGL)=1671.622 | | E(DIHE)=1571.515 E(IMPR)=121.979 E(VDW )=517.105 E(ELEC)=-12780.052 | | E(HARM)=0.000 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=52.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.788 E(kin)=68.318 temperature=5.733 | | Etotal =172.437 grad(E)=0.458 E(BOND)=55.737 E(ANGL)=50.602 | | E(DIHE)=111.086 E(IMPR)=9.150 E(VDW )=147.041 E(ELEC)=96.740 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=8.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1190.186 E(kin)=5986.715 temperature=502.360 | | Etotal =-7176.902 grad(E)=36.237 E(BOND)=1943.704 E(ANGL)=1733.053 | | E(DIHE)=1428.554 E(IMPR)=146.608 E(VDW )=388.717 E(ELEC)=-12887.335 | | E(HARM)=0.000 E(CDIH)=16.965 E(NCS )=0.000 E(NOE )=52.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1140.926 E(kin)=5976.892 temperature=501.536 | | Etotal =-7117.818 grad(E)=36.174 E(BOND)=1959.685 E(ANGL)=1718.516 | | E(DIHE)=1430.163 E(IMPR)=138.497 E(VDW )=333.690 E(ELEC)=-12774.281 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=62.359 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.197 E(kin)=54.611 temperature=4.583 | | Etotal =65.637 grad(E)=0.421 E(BOND)=36.868 E(ANGL)=34.917 | | E(DIHE)=10.018 E(IMPR)=3.182 E(VDW )=29.446 E(ELEC)=52.479 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-934.919 E(kin)=5975.487 temperature=501.418 | | Etotal =-6910.406 grad(E)=36.505 E(BOND)=2004.625 E(ANGL)=1687.253 | | E(DIHE)=1524.397 E(IMPR)=127.485 E(VDW )=455.967 E(ELEC)=-12778.129 | | E(HARM)=0.000 E(CDIH)=12.160 E(NCS )=0.000 E(NOE )=55.836 | | 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)=193.188 E(kin)=64.084 temperature=5.377 | | Etotal =206.807 grad(E)=0.503 E(BOND)=59.447 E(ANGL)=51.011 | | E(DIHE)=112.695 E(IMPR)=10.946 E(VDW )=148.925 E(ELEC)=84.644 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1506.782 E(kin)=5992.845 temperature=502.874 | | Etotal =-7499.627 grad(E)=35.743 E(BOND)=1880.953 E(ANGL)=1678.760 | | E(DIHE)=1408.918 E(IMPR)=145.909 E(VDW )=427.773 E(ELEC)=-13124.717 | | E(HARM)=0.000 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=69.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1321.480 E(kin)=5997.724 temperature=503.284 | | Etotal =-7319.204 grad(E)=35.923 E(BOND)=1940.598 E(ANGL)=1724.311 | | E(DIHE)=1416.017 E(IMPR)=144.524 E(VDW )=428.201 E(ELEC)=-13049.332 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=63.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.454 E(kin)=47.813 temperature=4.012 | | Etotal =116.033 grad(E)=0.327 E(BOND)=36.961 E(ANGL)=46.076 | | E(DIHE)=10.664 E(IMPR)=2.626 E(VDW )=23.944 E(ELEC)=50.696 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1031.559 E(kin)=5981.046 temperature=501.884 | | Etotal =-7012.605 grad(E)=36.360 E(BOND)=1988.618 E(ANGL)=1696.518 | | E(DIHE)=1497.302 E(IMPR)=131.745 E(VDW )=449.026 E(ELEC)=-12845.929 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=57.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.427 E(kin)=61.190 temperature=5.135 | | Etotal =258.412 grad(E)=0.529 E(BOND)=61.324 E(ANGL)=52.343 | | E(DIHE)=108.425 E(IMPR)=12.084 E(VDW )=130.084 E(ELEC)=140.737 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=8.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 412287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1723.919 E(kin)=5944.137 temperature=498.787 | | Etotal =-7668.056 grad(E)=35.633 E(BOND)=1906.900 E(ANGL)=1695.426 | | E(DIHE)=1386.041 E(IMPR)=151.971 E(VDW )=551.215 E(ELEC)=-13427.617 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=59.084 | | 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)=-1625.216 E(kin)=5984.603 temperature=502.183 | | Etotal =-7609.819 grad(E)=35.403 E(BOND)=1905.245 E(ANGL)=1692.509 | | E(DIHE)=1404.628 E(IMPR)=152.047 E(VDW )=457.726 E(ELEC)=-13295.091 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=63.941 | | 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)=67.398 E(kin)=36.670 temperature=3.077 | | Etotal =74.081 grad(E)=0.300 E(BOND)=40.355 E(ANGL)=24.294 | | E(DIHE)=12.342 E(IMPR)=5.173 E(VDW )=64.403 E(ELEC)=101.976 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1150.290 E(kin)=5981.758 temperature=501.944 | | Etotal =-7132.048 grad(E)=36.168 E(BOND)=1971.944 E(ANGL)=1695.716 | | E(DIHE)=1478.767 E(IMPR)=135.805 E(VDW )=450.766 E(ELEC)=-12935.762 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=58.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=322.377 E(kin)=57.152 temperature=4.796 | | Etotal =334.044 grad(E)=0.623 E(BOND)=66.681 E(ANGL)=48.088 | | E(DIHE)=103.969 E(IMPR)=13.716 E(VDW )=119.913 E(ELEC)=224.064 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=8.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 419434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1869.084 E(kin)=5917.324 temperature=496.537 | | Etotal =-7786.408 grad(E)=35.206 E(BOND)=1894.242 E(ANGL)=1691.386 | | E(DIHE)=1377.319 E(IMPR)=139.504 E(VDW )=474.128 E(ELEC)=-13431.115 | | E(HARM)=0.000 E(CDIH)=19.569 E(NCS )=0.000 E(NOE )=48.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1763.614 E(kin)=5975.196 temperature=501.393 | | Etotal =-7738.809 grad(E)=35.286 E(BOND)=1893.554 E(ANGL)=1706.700 | | E(DIHE)=1368.583 E(IMPR)=146.533 E(VDW )=526.474 E(ELEC)=-13456.137 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=63.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.532 E(kin)=42.299 temperature=3.549 | | Etotal =65.893 grad(E)=0.282 E(BOND)=39.754 E(ANGL)=29.424 | | E(DIHE)=8.330 E(IMPR)=3.940 E(VDW )=20.227 E(ELEC)=26.848 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=6.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1252.511 E(kin)=5980.664 temperature=501.852 | | Etotal =-7233.175 grad(E)=36.021 E(BOND)=1958.879 E(ANGL)=1697.547 | | E(DIHE)=1460.403 E(IMPR)=137.593 E(VDW )=463.384 E(ELEC)=-13022.491 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=59.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=373.031 E(kin)=55.011 temperature=4.616 | | Etotal =380.585 grad(E)=0.667 E(BOND)=69.442 E(ANGL)=45.696 | | E(DIHE)=103.468 E(IMPR)=13.242 E(VDW )=113.344 E(ELEC)=282.076 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=8.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 425990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1824.790 E(kin)=5942.233 temperature=498.627 | | Etotal =-7767.023 grad(E)=35.295 E(BOND)=1884.935 E(ANGL)=1682.987 | | E(DIHE)=1378.510 E(IMPR)=153.885 E(VDW )=464.010 E(ELEC)=-13384.815 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=42.713 | | 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)=-1813.311 E(kin)=5953.265 temperature=499.553 | | Etotal =-7766.576 grad(E)=35.262 E(BOND)=1892.413 E(ANGL)=1691.250 | | E(DIHE)=1375.622 E(IMPR)=143.015 E(VDW )=488.993 E(ELEC)=-13429.386 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=58.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.847 E(kin)=42.090 temperature=3.532 | | Etotal =47.425 grad(E)=0.231 E(BOND)=31.657 E(ANGL)=31.006 | | E(DIHE)=6.653 E(IMPR)=5.123 E(VDW )=32.449 E(ELEC)=34.911 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1332.625 E(kin)=5976.750 temperature=501.524 | | Etotal =-7309.375 grad(E)=35.913 E(BOND)=1949.384 E(ANGL)=1696.647 | | E(DIHE)=1448.292 E(IMPR)=138.368 E(VDW )=467.042 E(ELEC)=-13080.619 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=59.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=397.425 E(kin)=54.211 temperature=4.549 | | Etotal =399.140 grad(E)=0.678 E(BOND)=69.408 E(ANGL)=43.955 | | E(DIHE)=100.313 E(IMPR)=12.556 E(VDW )=106.030 E(ELEC)=297.737 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=8.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 434121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1850.592 E(kin)=6009.049 temperature=504.234 | | Etotal =-7859.642 grad(E)=34.932 E(BOND)=1840.500 E(ANGL)=1706.801 | | E(DIHE)=1342.220 E(IMPR)=134.945 E(VDW )=396.293 E(ELEC)=-13372.663 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=77.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.223 E(kin)=5963.426 temperature=500.406 | | Etotal =-7791.649 grad(E)=35.189 E(BOND)=1878.320 E(ANGL)=1698.828 | | E(DIHE)=1356.510 E(IMPR)=138.015 E(VDW )=437.620 E(ELEC)=-13374.213 | | E(HARM)=0.000 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=62.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.365 E(kin)=39.297 temperature=3.297 | | Etotal =47.498 grad(E)=0.308 E(BOND)=44.908 E(ANGL)=32.654 | | E(DIHE)=10.923 E(IMPR)=6.639 E(VDW )=25.391 E(ELEC)=50.153 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=10.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1394.575 E(kin)=5975.084 temperature=501.384 | | Etotal =-7369.659 grad(E)=35.822 E(BOND)=1940.501 E(ANGL)=1696.920 | | E(DIHE)=1436.819 E(IMPR)=138.324 E(VDW )=463.364 E(ELEC)=-13117.318 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=59.833 | | 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 400 steps ----------------------- | E(kin)+E(total)=406.401 E(kin)=52.763 temperature=4.427 | | Etotal =406.350 grad(E)=0.687 E(BOND)=70.850 E(ANGL)=42.712 | | E(DIHE)=98.697 E(IMPR)=11.977 E(VDW )=100.062 E(ELEC)=295.481 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=8.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 440356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1935.397 E(kin)=5932.370 temperature=497.800 | | Etotal =-7867.767 grad(E)=34.614 E(BOND)=1881.752 E(ANGL)=1734.802 | | E(DIHE)=1324.404 E(IMPR)=145.516 E(VDW )=516.429 E(ELEC)=-13552.062 | | E(HARM)=0.000 E(CDIH)=22.833 E(NCS )=0.000 E(NOE )=58.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.705 E(kin)=5966.323 temperature=500.649 | | Etotal =-7856.028 grad(E)=35.104 E(BOND)=1875.807 E(ANGL)=1712.318 | | E(DIHE)=1338.120 E(IMPR)=140.076 E(VDW )=459.304 E(ELEC)=-13454.732 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=59.873 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.052 E(kin)=51.204 temperature=4.297 | | Etotal =54.525 grad(E)=0.461 E(BOND)=39.237 E(ANGL)=29.864 | | E(DIHE)=8.449 E(IMPR)=7.606 E(VDW )=30.455 E(ELEC)=43.324 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1449.589 E(kin)=5974.111 temperature=501.302 | | Etotal =-7423.700 grad(E)=35.743 E(BOND)=1933.312 E(ANGL)=1698.631 | | E(DIHE)=1425.852 E(IMPR)=138.518 E(VDW )=462.913 E(ELEC)=-13154.809 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=59.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=413.621 E(kin)=52.664 temperature=4.419 | | Etotal =412.877 grad(E)=0.703 E(BOND)=71.038 E(ANGL)=41.763 | | E(DIHE)=98.127 E(IMPR)=11.587 E(VDW )=94.892 E(ELEC)=298.431 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2044.287 E(kin)=6014.938 temperature=504.728 | | Etotal =-8059.225 grad(E)=34.044 E(BOND)=1847.614 E(ANGL)=1631.348 | | E(DIHE)=1387.687 E(IMPR)=145.372 E(VDW )=457.760 E(ELEC)=-13600.211 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=55.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.180 E(kin)=5974.060 temperature=501.298 | | Etotal =-7976.239 grad(E)=34.885 E(BOND)=1864.264 E(ANGL)=1700.292 | | E(DIHE)=1343.868 E(IMPR)=144.103 E(VDW )=465.410 E(ELEC)=-13559.139 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=51.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.189 E(kin)=52.414 temperature=4.398 | | Etotal =74.416 grad(E)=0.461 E(BOND)=34.777 E(ANGL)=44.612 | | E(DIHE)=17.397 E(IMPR)=6.869 E(VDW )=30.900 E(ELEC)=62.847 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=7.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1504.848 E(kin)=5974.106 temperature=501.302 | | Etotal =-7478.954 grad(E)=35.657 E(BOND)=1926.408 E(ANGL)=1698.797 | | E(DIHE)=1417.654 E(IMPR)=139.077 E(VDW )=463.163 E(ELEC)=-13195.242 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=59.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=426.416 E(kin)=52.639 temperature=4.417 | | Etotal =425.971 grad(E)=0.729 E(BOND)=71.356 E(ANGL)=42.059 | | E(DIHE)=96.443 E(IMPR)=11.329 E(VDW )=90.555 E(ELEC)=308.647 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=8.804 | | 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 453740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2106.106 E(kin)=5945.674 temperature=498.916 | | Etotal =-8051.780 grad(E)=34.517 E(BOND)=1887.205 E(ANGL)=1719.001 | | E(DIHE)=1344.964 E(IMPR)=134.193 E(VDW )=441.629 E(ELEC)=-13657.944 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=61.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.067 E(kin)=5965.400 temperature=500.571 | | Etotal =-8039.466 grad(E)=34.763 E(BOND)=1857.909 E(ANGL)=1717.774 | | E(DIHE)=1359.724 E(IMPR)=139.528 E(VDW )=495.223 E(ELEC)=-13677.362 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=53.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.922 E(kin)=49.100 temperature=4.120 | | Etotal =51.018 grad(E)=0.429 E(BOND)=42.394 E(ANGL)=49.621 | | E(DIHE)=10.082 E(IMPR)=6.271 E(VDW )=37.982 E(ELEC)=72.997 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=8.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1556.595 E(kin)=5973.314 temperature=501.235 | | Etotal =-7529.910 grad(E)=35.576 E(BOND)=1920.181 E(ANGL)=1700.522 | | E(DIHE)=1412.388 E(IMPR)=139.118 E(VDW )=466.077 E(ELEC)=-13239.071 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=58.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=438.308 E(kin)=52.387 temperature=4.396 | | Etotal =437.215 grad(E)=0.753 E(BOND)=71.972 E(ANGL)=43.148 | | E(DIHE)=93.500 E(IMPR)=10.967 E(VDW )=87.583 E(ELEC)=326.033 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=8.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2026.851 E(kin)=5963.620 temperature=500.422 | | Etotal =-7990.471 grad(E)=34.640 E(BOND)=1853.080 E(ANGL)=1688.339 | | E(DIHE)=1376.173 E(IMPR)=135.184 E(VDW )=400.923 E(ELEC)=-13504.117 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=51.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.514 E(kin)=5949.657 temperature=499.250 | | Etotal =-7972.171 grad(E)=34.872 E(BOND)=1859.625 E(ANGL)=1724.237 | | E(DIHE)=1366.360 E(IMPR)=136.315 E(VDW )=391.819 E(ELEC)=-13516.848 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=53.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.205 E(kin)=40.671 temperature=3.413 | | Etotal =46.350 grad(E)=0.252 E(BOND)=28.895 E(ANGL)=41.112 | | E(DIHE)=9.460 E(IMPR)=6.238 E(VDW )=39.723 E(ELEC)=58.525 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1595.422 E(kin)=5971.343 temperature=501.070 | | Etotal =-7566.765 grad(E)=35.517 E(BOND)=1915.134 E(ANGL)=1702.498 | | E(DIHE)=1408.552 E(IMPR)=138.884 E(VDW )=459.889 E(ELEC)=-13262.219 | | E(HARM)=0.000 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=58.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=439.100 E(kin)=51.926 temperature=4.357 | | Etotal =436.288 grad(E)=0.750 E(BOND)=71.401 E(ANGL)=43.479 | | E(DIHE)=90.460 E(IMPR)=10.681 E(VDW )=87.088 E(ELEC)=321.899 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=8.694 | | 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 465371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2049.390 E(kin)=5960.260 temperature=500.140 | | Etotal =-8009.650 grad(E)=35.112 E(BOND)=1926.807 E(ANGL)=1636.410 | | E(DIHE)=1361.650 E(IMPR)=143.646 E(VDW )=381.094 E(ELEC)=-13538.599 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=67.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2025.986 E(kin)=5962.214 temperature=500.304 | | Etotal =-7988.200 grad(E)=34.872 E(BOND)=1864.021 E(ANGL)=1715.306 | | E(DIHE)=1368.455 E(IMPR)=146.983 E(VDW )=363.475 E(ELEC)=-13521.417 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=63.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.605 E(kin)=23.102 temperature=1.939 | | Etotal =29.710 grad(E)=0.178 E(BOND)=32.392 E(ANGL)=20.345 | | E(DIHE)=8.287 E(IMPR)=4.709 E(VDW )=25.782 E(ELEC)=24.855 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1628.542 E(kin)=5970.641 temperature=501.011 | | Etotal =-7599.183 grad(E)=35.467 E(BOND)=1911.202 E(ANGL)=1703.483 | | E(DIHE)=1405.468 E(IMPR)=139.507 E(VDW )=452.473 E(ELEC)=-13282.157 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=58.568 | | 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 650 steps ----------------------- | E(kin)+E(total)=437.224 E(kin)=50.358 temperature=4.226 | | Etotal =434.033 grad(E)=0.742 E(BOND)=70.513 E(ANGL)=42.291 | | E(DIHE)=87.595 E(IMPR)=10.568 E(VDW )=87.818 E(ELEC)=316.964 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2232.782 E(kin)=5973.575 temperature=501.257 | | Etotal =-8206.357 grad(E)=34.608 E(BOND)=1834.594 E(ANGL)=1662.410 | | E(DIHE)=1353.188 E(IMPR)=158.579 E(VDW )=375.379 E(ELEC)=-13669.702 | | E(HARM)=0.000 E(CDIH)=17.059 E(NCS )=0.000 E(NOE )=62.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.875 E(kin)=5980.869 temperature=501.869 | | Etotal =-8174.743 grad(E)=34.676 E(BOND)=1849.043 E(ANGL)=1696.139 | | E(DIHE)=1359.659 E(IMPR)=152.978 E(VDW )=436.661 E(ELEC)=-13739.691 | | E(HARM)=0.000 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=59.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.982 E(kin)=42.906 temperature=3.600 | | Etotal =61.428 grad(E)=0.207 E(BOND)=24.221 E(ANGL)=34.046 | | E(DIHE)=3.507 E(IMPR)=5.152 E(VDW )=40.872 E(ELEC)=83.129 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1668.923 E(kin)=5971.371 temperature=501.072 | | Etotal =-7640.294 grad(E)=35.411 E(BOND)=1906.763 E(ANGL)=1702.959 | | E(DIHE)=1402.196 E(IMPR)=140.469 E(VDW )=451.343 E(ELEC)=-13314.838 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=58.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=446.148 E(kin)=49.932 temperature=4.190 | | Etotal =444.038 grad(E)=0.746 E(BOND)=70.108 E(ANGL)=41.799 | | E(DIHE)=85.235 E(IMPR)=10.846 E(VDW )=85.423 E(ELEC)=328.128 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2230.275 E(kin)=5965.499 temperature=500.580 | | Etotal =-8195.774 grad(E)=34.636 E(BOND)=1842.680 E(ANGL)=1726.586 | | E(DIHE)=1343.388 E(IMPR)=150.500 E(VDW )=364.871 E(ELEC)=-13688.737 | | E(HARM)=0.000 E(CDIH)=11.689 E(NCS )=0.000 E(NOE )=53.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.244 E(kin)=5958.350 temperature=499.980 | | Etotal =-8174.594 grad(E)=34.642 E(BOND)=1841.904 E(ANGL)=1685.351 | | E(DIHE)=1350.935 E(IMPR)=150.201 E(VDW )=404.543 E(ELEC)=-13681.570 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=61.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.933 E(kin)=36.696 temperature=3.079 | | Etotal =39.746 grad(E)=0.311 E(BOND)=32.570 E(ANGL)=28.901 | | E(DIHE)=8.512 E(IMPR)=3.630 E(VDW )=24.337 E(ELEC)=50.847 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1705.411 E(kin)=5970.503 temperature=500.999 | | Etotal =-7675.914 grad(E)=35.359 E(BOND)=1902.439 E(ANGL)=1701.785 | | E(DIHE)=1398.778 E(IMPR)=141.118 E(VDW )=448.223 E(ELEC)=-13339.287 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=58.833 | | 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 750 steps ----------------------- | E(kin)+E(total)=452.152 E(kin)=49.268 temperature=4.134 | | Etotal =449.326 grad(E)=0.750 E(BOND)=70.142 E(ANGL)=41.299 | | E(DIHE)=83.360 E(IMPR)=10.796 E(VDW )=83.585 E(ELEC)=330.198 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=8.426 | | 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 477628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2311.197 E(kin)=5984.163 temperature=502.146 | | Etotal =-8295.361 grad(E)=34.668 E(BOND)=1803.995 E(ANGL)=1695.629 | | E(DIHE)=1342.211 E(IMPR)=150.449 E(VDW )=345.176 E(ELEC)=-13726.572 | | E(HARM)=0.000 E(CDIH)=19.181 E(NCS )=0.000 E(NOE )=74.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.529 E(kin)=5969.691 temperature=500.931 | | Etotal =-8210.219 grad(E)=34.584 E(BOND)=1839.645 E(ANGL)=1690.710 | | E(DIHE)=1352.235 E(IMPR)=149.905 E(VDW )=339.656 E(ELEC)=-13655.725 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=61.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.170 E(kin)=39.376 temperature=3.304 | | Etotal =57.601 grad(E)=0.327 E(BOND)=30.827 E(ANGL)=23.140 | | E(DIHE)=11.103 E(IMPR)=3.825 E(VDW )=11.834 E(ELEC)=45.161 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1738.856 E(kin)=5970.452 temperature=500.995 | | Etotal =-7709.308 grad(E)=35.311 E(BOND)=1898.514 E(ANGL)=1701.093 | | E(DIHE)=1395.869 E(IMPR)=141.667 E(VDW )=441.438 E(ELEC)=-13359.064 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=58.974 | | 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 800 steps ----------------------- | E(kin)+E(total)=456.634 E(kin)=48.709 temperature=4.087 | | Etotal =454.104 grad(E)=0.754 E(BOND)=70.020 E(ANGL)=40.493 | | E(DIHE)=81.543 E(IMPR)=10.711 E(VDW )=85.142 E(ELEC)=328.955 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=8.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2265.259 E(kin)=5902.793 temperature=495.318 | | Etotal =-8168.053 grad(E)=34.898 E(BOND)=1893.055 E(ANGL)=1687.831 | | E(DIHE)=1334.645 E(IMPR)=146.417 E(VDW )=390.793 E(ELEC)=-13683.460 | | E(HARM)=0.000 E(CDIH)=9.001 E(NCS )=0.000 E(NOE )=53.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2291.399 E(kin)=5950.772 temperature=499.344 | | Etotal =-8242.171 grad(E)=34.580 E(BOND)=1833.458 E(ANGL)=1660.475 | | E(DIHE)=1340.395 E(IMPR)=144.431 E(VDW )=335.345 E(ELEC)=-13627.987 | | E(HARM)=0.000 E(CDIH)=12.084 E(NCS )=0.000 E(NOE )=59.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.467 E(kin)=32.473 temperature=2.725 | | Etotal =41.781 grad(E)=0.273 E(BOND)=36.227 E(ANGL)=28.190 | | E(DIHE)=6.161 E(IMPR)=5.568 E(VDW )=32.815 E(ELEC)=52.830 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=9.563 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1771.359 E(kin)=5969.295 temperature=500.898 | | Etotal =-7740.653 grad(E)=35.268 E(BOND)=1894.687 E(ANGL)=1698.703 | | E(DIHE)=1392.606 E(IMPR)=141.830 E(VDW )=435.197 E(ELEC)=-13374.883 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=59.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=461.732 E(kin)=48.129 temperature=4.039 | | Etotal =458.151 grad(E)=0.755 E(BOND)=70.185 E(ANGL)=41.004 | | E(DIHE)=80.192 E(IMPR)=10.498 E(VDW )=86.656 E(ELEC)=325.598 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=8.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2288.744 E(kin)=5946.184 temperature=498.959 | | Etotal =-8234.927 grad(E)=34.741 E(BOND)=1835.298 E(ANGL)=1695.680 | | E(DIHE)=1325.283 E(IMPR)=134.704 E(VDW )=462.235 E(ELEC)=-13758.425 | | E(HARM)=0.000 E(CDIH)=19.644 E(NCS )=0.000 E(NOE )=50.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.856 E(kin)=5961.829 temperature=500.272 | | Etotal =-8230.685 grad(E)=34.739 E(BOND)=1844.290 E(ANGL)=1682.757 | | E(DIHE)=1331.579 E(IMPR)=145.165 E(VDW )=397.510 E(ELEC)=-13698.105 | | E(HARM)=0.000 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=53.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.136 E(kin)=31.062 temperature=2.607 | | Etotal =33.127 grad(E)=0.225 E(BOND)=45.077 E(ANGL)=32.947 | | E(DIHE)=6.268 E(IMPR)=4.831 E(VDW )=51.207 E(ELEC)=54.240 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=7.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1798.997 E(kin)=5968.880 temperature=500.863 | | Etotal =-7767.877 grad(E)=35.239 E(BOND)=1891.887 E(ANGL)=1697.818 | | E(DIHE)=1389.216 E(IMPR)=142.015 E(VDW )=433.103 E(ELEC)=-13392.840 | | E(HARM)=0.000 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=58.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=462.981 E(kin)=47.374 temperature=3.975 | | Etotal =459.241 grad(E)=0.745 E(BOND)=69.989 E(ANGL)=40.762 | | E(DIHE)=79.190 E(IMPR)=10.294 E(VDW )=85.512 E(ELEC)=325.222 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=8.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2376.397 E(kin)=5949.224 temperature=499.214 | | Etotal =-8325.621 grad(E)=34.867 E(BOND)=1801.020 E(ANGL)=1660.570 | | E(DIHE)=1362.241 E(IMPR)=132.208 E(VDW )=397.593 E(ELEC)=-13772.333 | | E(HARM)=0.000 E(CDIH)=16.583 E(NCS )=0.000 E(NOE )=76.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2321.582 E(kin)=5970.169 temperature=500.971 | | Etotal =-8291.751 grad(E)=34.758 E(BOND)=1837.104 E(ANGL)=1712.544 | | E(DIHE)=1348.657 E(IMPR)=141.785 E(VDW )=387.141 E(ELEC)=-13796.719 | | E(HARM)=0.000 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=66.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.005 E(kin)=32.205 temperature=2.702 | | Etotal =52.426 grad(E)=0.247 E(BOND)=31.925 E(ANGL)=35.833 | | E(DIHE)=10.235 E(IMPR)=5.496 E(VDW )=33.853 E(ELEC)=31.518 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1826.502 E(kin)=5968.948 temperature=500.869 | | Etotal =-7795.450 grad(E)=35.213 E(BOND)=1889.004 E(ANGL)=1698.593 | | E(DIHE)=1387.081 E(IMPR)=142.003 E(VDW )=430.684 E(ELEC)=-13414.097 | | E(HARM)=0.000 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=59.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=465.591 E(kin)=46.699 temperature=3.919 | | Etotal =462.202 grad(E)=0.736 E(BOND)=69.598 E(ANGL)=40.651 | | E(DIHE)=77.644 E(IMPR)=10.099 E(VDW )=84.220 E(ELEC)=329.223 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=8.525 | | 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 486750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2251.212 E(kin)=5999.122 temperature=503.401 | | Etotal =-8250.334 grad(E)=34.832 E(BOND)=1796.025 E(ANGL)=1708.687 | | E(DIHE)=1355.180 E(IMPR)=135.942 E(VDW )=361.191 E(ELEC)=-13659.877 | | E(HARM)=0.000 E(CDIH)=9.589 E(NCS )=0.000 E(NOE )=42.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2339.627 E(kin)=5944.620 temperature=498.828 | | Etotal =-8284.248 grad(E)=34.696 E(BOND)=1841.923 E(ANGL)=1703.772 | | E(DIHE)=1348.054 E(IMPR)=138.492 E(VDW )=389.937 E(ELEC)=-13774.254 | | E(HARM)=0.000 E(CDIH)=10.149 E(NCS )=0.000 E(NOE )=57.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.262 E(kin)=38.969 temperature=3.270 | | Etotal =64.268 grad(E)=0.425 E(BOND)=31.740 E(ANGL)=38.857 | | E(DIHE)=6.938 E(IMPR)=3.287 E(VDW )=23.812 E(ELEC)=71.031 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=10.670 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1852.158 E(kin)=5967.731 temperature=500.767 | | Etotal =-7819.889 grad(E)=35.187 E(BOND)=1886.650 E(ANGL)=1698.852 | | E(DIHE)=1385.130 E(IMPR)=141.828 E(VDW )=428.647 E(ELEC)=-13432.105 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=59.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=467.488 E(kin)=46.646 temperature=3.914 | | Etotal =463.146 grad(E)=0.732 E(BOND)=68.974 E(ANGL)=40.579 | | E(DIHE)=76.170 E(IMPR)=9.900 E(VDW )=82.738 E(ELEC)=330.730 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=8.651 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2302.156 E(kin)=5953.246 temperature=499.551 | | Etotal =-8255.402 grad(E)=34.722 E(BOND)=1804.334 E(ANGL)=1706.868 | | E(DIHE)=1331.042 E(IMPR)=156.875 E(VDW )=321.772 E(ELEC)=-13645.272 | | E(HARM)=0.000 E(CDIH)=17.033 E(NCS )=0.000 E(NOE )=51.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2276.464 E(kin)=5963.631 temperature=500.423 | | Etotal =-8240.095 grad(E)=34.791 E(BOND)=1849.853 E(ANGL)=1687.705 | | E(DIHE)=1336.411 E(IMPR)=147.489 E(VDW )=335.144 E(ELEC)=-13668.085 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=59.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.394 E(kin)=39.780 temperature=3.338 | | Etotal =48.897 grad(E)=0.258 E(BOND)=37.495 E(ANGL)=39.969 | | E(DIHE)=8.429 E(IMPR)=5.499 E(VDW )=13.149 E(ELEC)=28.629 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=9.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1872.363 E(kin)=5967.536 temperature=500.751 | | Etotal =-7839.899 grad(E)=35.169 E(BOND)=1884.898 E(ANGL)=1698.321 | | E(DIHE)=1382.810 E(IMPR)=142.097 E(VDW )=424.194 E(ELEC)=-13443.342 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=59.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=465.138 E(kin)=46.350 temperature=3.889 | | Etotal =460.881 grad(E)=0.721 E(BOND)=68.258 E(ANGL)=40.619 | | E(DIHE)=75.077 E(IMPR)=9.810 E(VDW )=83.213 E(ELEC)=326.708 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=8.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2239.585 E(kin)=5984.390 temperature=502.165 | | Etotal =-8223.974 grad(E)=34.334 E(BOND)=1791.153 E(ANGL)=1672.594 | | E(DIHE)=1317.152 E(IMPR)=150.116 E(VDW )=331.044 E(ELEC)=-13557.271 | | E(HARM)=0.000 E(CDIH)=11.549 E(NCS )=0.000 E(NOE )=59.689 | | 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)=-2279.625 E(kin)=5951.468 temperature=499.402 | | Etotal =-8231.093 grad(E)=34.702 E(BOND)=1846.068 E(ANGL)=1675.188 | | E(DIHE)=1324.347 E(IMPR)=153.481 E(VDW )=310.776 E(ELEC)=-13615.800 | | E(HARM)=0.000 E(CDIH)=12.718 E(NCS )=0.000 E(NOE )=62.128 | | 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)=18.367 E(kin)=29.813 temperature=2.502 | | Etotal =37.358 grad(E)=0.344 E(BOND)=35.792 E(ANGL)=28.404 | | E(DIHE)=6.493 E(IMPR)=5.342 E(VDW )=18.868 E(ELEC)=40.319 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1890.875 E(kin)=5966.806 temperature=500.689 | | Etotal =-7857.681 grad(E)=35.147 E(BOND)=1883.133 E(ANGL)=1697.269 | | E(DIHE)=1380.152 E(IMPR)=142.615 E(VDW )=419.039 E(ELEC)=-13451.181 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=59.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=462.310 E(kin)=45.851 temperature=3.847 | | Etotal =457.668 grad(E)=0.715 E(BOND)=67.610 E(ANGL)=40.433 | | E(DIHE)=74.368 E(IMPR)=9.939 E(VDW )=84.758 E(ELEC)=321.326 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=8.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2144.406 E(kin)=5979.238 temperature=501.732 | | Etotal =-8123.643 grad(E)=34.424 E(BOND)=1823.337 E(ANGL)=1717.537 | | E(DIHE)=1342.190 E(IMPR)=148.693 E(VDW )=237.428 E(ELEC)=-13470.523 | | E(HARM)=0.000 E(CDIH)=19.439 E(NCS )=0.000 E(NOE )=58.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2219.899 E(kin)=5946.346 temperature=498.972 | | Etotal =-8166.245 grad(E)=34.708 E(BOND)=1848.417 E(ANGL)=1681.614 | | E(DIHE)=1324.291 E(IMPR)=148.407 E(VDW )=271.079 E(ELEC)=-13510.215 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=57.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.729 E(kin)=42.020 temperature=3.526 | | Etotal =67.559 grad(E)=0.367 E(BOND)=35.409 E(ANGL)=38.370 | | E(DIHE)=7.575 E(IMPR)=4.557 E(VDW )=55.218 E(ELEC)=92.384 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1905.181 E(kin)=5965.916 temperature=500.615 | | Etotal =-7871.097 grad(E)=35.128 E(BOND)=1881.623 E(ANGL)=1696.589 | | E(DIHE)=1377.724 E(IMPR)=142.866 E(VDW )=412.606 E(ELEC)=-13453.748 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=59.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=457.208 E(kin)=45.881 temperature=3.850 | | Etotal =452.229 grad(E)=0.709 E(BOND)=66.910 E(ANGL)=40.472 | | E(DIHE)=73.637 E(IMPR)=9.838 E(VDW )=88.964 E(ELEC)=315.083 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=8.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2240.671 E(kin)=5971.356 temperature=501.071 | | Etotal =-8212.027 grad(E)=34.193 E(BOND)=1826.253 E(ANGL)=1636.973 | | E(DIHE)=1353.480 E(IMPR)=150.743 E(VDW )=270.062 E(ELEC)=-13518.604 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=57.639 | | 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)=-2192.508 E(kin)=5970.462 temperature=500.996 | | Etotal =-8162.970 grad(E)=34.692 E(BOND)=1845.544 E(ANGL)=1679.526 | | E(DIHE)=1345.944 E(IMPR)=143.007 E(VDW )=266.448 E(ELEC)=-13517.799 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=64.882 | | 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)=24.614 E(kin)=43.839 temperature=3.679 | | Etotal =47.545 grad(E)=0.391 E(BOND)=43.506 E(ANGL)=40.848 | | E(DIHE)=9.634 E(IMPR)=8.999 E(VDW )=27.919 E(ELEC)=41.289 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1917.152 E(kin)=5966.106 temperature=500.630 | | Etotal =-7883.258 grad(E)=35.110 E(BOND)=1880.120 E(ANGL)=1695.878 | | E(DIHE)=1376.399 E(IMPR)=142.872 E(VDW )=406.516 E(ELEC)=-13456.416 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=59.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=451.277 E(kin)=45.807 temperature=3.844 | | Etotal =446.638 grad(E)=0.704 E(BOND)=66.493 E(ANGL)=40.631 | | E(DIHE)=72.393 E(IMPR)=9.805 E(VDW )=92.034 E(ELEC)=308.830 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2122.552 E(kin)=5997.851 temperature=503.294 | | Etotal =-8120.403 grad(E)=34.542 E(BOND)=1843.643 E(ANGL)=1626.826 | | E(DIHE)=1354.572 E(IMPR)=131.926 E(VDW )=330.383 E(ELEC)=-13477.099 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=59.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2150.295 E(kin)=5944.595 temperature=498.825 | | Etotal =-8094.890 grad(E)=34.842 E(BOND)=1861.790 E(ANGL)=1684.181 | | E(DIHE)=1354.619 E(IMPR)=141.670 E(VDW )=330.063 E(ELEC)=-13538.366 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=59.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.122 E(kin)=46.077 temperature=3.866 | | Etotal =55.108 grad(E)=0.427 E(BOND)=45.685 E(ANGL)=32.023 | | E(DIHE)=3.080 E(IMPR)=6.983 E(VDW )=15.862 E(ELEC)=32.997 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=6.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1926.478 E(kin)=5965.245 temperature=500.558 | | Etotal =-7891.723 grad(E)=35.099 E(BOND)=1879.387 E(ANGL)=1695.410 | | E(DIHE)=1375.528 E(IMPR)=142.824 E(VDW )=403.458 E(ELEC)=-13459.694 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=59.419 | | 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 1250 steps ----------------------- | E(kin)+E(total)=444.597 E(kin)=46.011 temperature=3.861 | | Etotal =439.713 grad(E)=0.697 E(BOND)=65.885 E(ANGL)=40.387 | | E(DIHE)=71.061 E(IMPR)=9.710 E(VDW )=91.466 E(ELEC)=303.088 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=8.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2127.440 E(kin)=5959.627 temperature=500.087 | | Etotal =-8087.067 grad(E)=34.814 E(BOND)=1849.196 E(ANGL)=1674.577 | | E(DIHE)=1335.245 E(IMPR)=139.994 E(VDW )=269.755 E(ELEC)=-13417.773 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=51.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.472 E(kin)=5958.842 temperature=500.021 | | Etotal =-8087.314 grad(E)=34.973 E(BOND)=1871.059 E(ANGL)=1662.052 | | E(DIHE)=1340.003 E(IMPR)=132.745 E(VDW )=281.721 E(ELEC)=-13441.562 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.013 E(kin)=42.708 temperature=3.584 | | Etotal =44.575 grad(E)=0.438 E(BOND)=43.618 E(ANGL)=37.496 | | E(DIHE)=13.923 E(IMPR)=6.120 E(VDW )=20.320 E(ELEC)=34.068 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=4.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1934.247 E(kin)=5964.999 temperature=500.538 | | Etotal =-7899.246 grad(E)=35.095 E(BOND)=1879.067 E(ANGL)=1694.127 | | E(DIHE)=1374.162 E(IMPR)=142.437 E(VDW )=398.776 E(ELEC)=-13458.997 | | E(HARM)=0.000 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=59.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=437.696 E(kin)=45.905 temperature=3.852 | | Etotal =432.900 grad(E)=0.690 E(BOND)=65.189 E(ANGL)=40.787 | | E(DIHE)=70.068 E(IMPR)=9.791 E(VDW )=92.780 E(ELEC)=297.298 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=8.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2128.615 E(kin)=5921.205 temperature=496.863 | | Etotal =-8049.821 grad(E)=35.165 E(BOND)=1888.288 E(ANGL)=1672.498 | | E(DIHE)=1363.333 E(IMPR)=138.629 E(VDW )=294.379 E(ELEC)=-13482.379 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=58.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.662 E(kin)=5958.902 temperature=500.026 | | Etotal =-8098.564 grad(E)=34.916 E(BOND)=1872.300 E(ANGL)=1665.012 | | E(DIHE)=1344.981 E(IMPR)=135.517 E(VDW )=257.218 E(ELEC)=-13442.308 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=58.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.820 E(kin)=52.197 temperature=4.380 | | Etotal =60.324 grad(E)=0.477 E(BOND)=43.046 E(ANGL)=40.382 | | E(DIHE)=11.480 E(IMPR)=4.028 E(VDW )=31.535 E(ELEC)=39.324 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=2.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1941.855 E(kin)=5964.773 temperature=500.519 | | Etotal =-7906.628 grad(E)=35.088 E(BOND)=1878.816 E(ANGL)=1693.048 | | E(DIHE)=1373.081 E(IMPR)=142.180 E(VDW )=393.533 E(ELEC)=-13458.379 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=59.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=431.309 E(kin)=46.168 temperature=3.874 | | Etotal =426.630 grad(E)=0.684 E(BOND)=64.517 E(ANGL)=41.141 | | E(DIHE)=69.014 E(IMPR)=9.727 E(VDW )=95.084 E(ELEC)=291.855 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=8.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2096.190 E(kin)=5977.661 temperature=501.600 | | Etotal =-8073.850 grad(E)=34.728 E(BOND)=1808.186 E(ANGL)=1705.469 | | E(DIHE)=1362.448 E(IMPR)=133.609 E(VDW )=289.552 E(ELEC)=-13440.302 | | E(HARM)=0.000 E(CDIH)=21.458 E(NCS )=0.000 E(NOE )=45.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.442 E(kin)=5956.000 temperature=499.782 | | Etotal =-8064.442 grad(E)=34.921 E(BOND)=1865.546 E(ANGL)=1676.913 | | E(DIHE)=1375.080 E(IMPR)=130.034 E(VDW )=271.522 E(ELEC)=-13451.309 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=55.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.104 E(kin)=46.652 temperature=3.915 | | Etotal =50.458 grad(E)=0.390 E(BOND)=41.465 E(ANGL)=30.898 | | E(DIHE)=7.404 E(IMPR)=3.154 E(VDW )=11.759 E(ELEC)=35.422 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=10.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1947.805 E(kin)=5964.460 temperature=500.492 | | Etotal =-7912.264 grad(E)=35.082 E(BOND)=1878.342 E(ANGL)=1692.472 | | E(DIHE)=1373.152 E(IMPR)=141.746 E(VDW )=389.175 E(ELEC)=-13458.126 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=59.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=424.688 E(kin)=46.214 temperature=3.878 | | Etotal =420.073 grad(E)=0.676 E(BOND)=63.885 E(ANGL)=40.929 | | E(DIHE)=67.786 E(IMPR)=9.832 E(VDW )=96.102 E(ELEC)=286.677 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=8.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2065.110 E(kin)=5957.747 temperature=499.929 | | Etotal =-8022.856 grad(E)=35.063 E(BOND)=1873.805 E(ANGL)=1703.474 | | E(DIHE)=1346.084 E(IMPR)=144.842 E(VDW )=332.648 E(ELEC)=-13496.703 | | E(HARM)=0.000 E(CDIH)=10.435 E(NCS )=0.000 E(NOE )=62.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.158 E(kin)=5955.113 temperature=499.708 | | Etotal =-7996.271 grad(E)=35.049 E(BOND)=1876.550 E(ANGL)=1701.360 | | E(DIHE)=1355.553 E(IMPR)=143.379 E(VDW )=294.463 E(ELEC)=-13435.343 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=54.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.191 E(kin)=37.443 temperature=3.142 | | Etotal =36.421 grad(E)=0.219 E(BOND)=41.774 E(ANGL)=36.772 | | E(DIHE)=12.170 E(IMPR)=3.120 E(VDW )=37.400 E(ELEC)=35.307 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1951.024 E(kin)=5964.137 temperature=500.465 | | Etotal =-7915.161 grad(E)=35.081 E(BOND)=1878.280 E(ANGL)=1692.779 | | E(DIHE)=1372.546 E(IMPR)=141.803 E(VDW )=385.909 E(ELEC)=-13457.341 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=58.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=417.669 E(kin)=45.971 temperature=3.858 | | Etotal =413.107 grad(E)=0.666 E(BOND)=63.252 E(ANGL)=40.825 | | E(DIHE)=66.723 E(IMPR)=9.683 E(VDW )=96.250 E(ELEC)=281.798 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=8.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2035.872 E(kin)=5958.877 temperature=500.024 | | Etotal =-7994.749 grad(E)=34.904 E(BOND)=1887.646 E(ANGL)=1722.809 | | E(DIHE)=1338.823 E(IMPR)=142.101 E(VDW )=222.746 E(ELEC)=-13363.931 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=45.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2058.945 E(kin)=5954.212 temperature=499.632 | | Etotal =-8013.157 grad(E)=35.095 E(BOND)=1870.525 E(ANGL)=1687.173 | | E(DIHE)=1341.757 E(IMPR)=140.477 E(VDW )=239.090 E(ELEC)=-13363.824 | | E(HARM)=0.000 E(CDIH)=14.094 E(NCS )=0.000 E(NOE )=57.552 | | 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)=15.392 E(kin)=39.946 temperature=3.352 | | Etotal =42.714 grad(E)=0.374 E(BOND)=36.920 E(ANGL)=24.898 | | E(DIHE)=7.961 E(IMPR)=4.354 E(VDW )=43.074 E(ELEC)=55.336 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=9.812 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1954.621 E(kin)=5963.807 temperature=500.438 | | Etotal =-7918.428 grad(E)=35.081 E(BOND)=1878.022 E(ANGL)=1692.592 | | E(DIHE)=1371.519 E(IMPR)=141.759 E(VDW )=381.015 E(ELEC)=-13454.224 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=58.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=411.115 E(kin)=45.817 temperature=3.845 | | Etotal =406.619 grad(E)=0.658 E(BOND)=62.569 E(ANGL)=40.408 | | E(DIHE)=65.850 E(IMPR)=9.557 E(VDW )=98.548 E(ELEC)=277.754 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2071.180 E(kin)=5964.912 temperature=500.530 | | Etotal =-8036.093 grad(E)=35.229 E(BOND)=1920.235 E(ANGL)=1695.821 | | E(DIHE)=1310.736 E(IMPR)=122.413 E(VDW )=273.717 E(ELEC)=-13425.048 | | E(HARM)=0.000 E(CDIH)=15.535 E(NCS )=0.000 E(NOE )=50.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.329 E(kin)=5964.002 temperature=500.454 | | Etotal =-8014.331 grad(E)=35.119 E(BOND)=1877.103 E(ANGL)=1687.721 | | E(DIHE)=1337.813 E(IMPR)=134.457 E(VDW )=247.556 E(ELEC)=-13365.230 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=54.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.870 E(kin)=41.885 temperature=3.515 | | Etotal =42.370 grad(E)=0.283 E(BOND)=40.458 E(ANGL)=28.305 | | E(DIHE)=12.695 E(IMPR)=6.368 E(VDW )=21.473 E(ELEC)=31.702 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1957.708 E(kin)=5963.813 temperature=500.438 | | Etotal =-7921.521 grad(E)=35.083 E(BOND)=1877.992 E(ANGL)=1692.435 | | E(DIHE)=1370.432 E(IMPR)=141.523 E(VDW )=376.710 E(ELEC)=-13451.353 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=58.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=404.794 E(kin)=45.696 temperature=3.834 | | Etotal =400.438 grad(E)=0.649 E(BOND)=61.979 E(ANGL)=40.084 | | E(DIHE)=65.092 E(IMPR)=9.558 E(VDW )=99.846 E(ELEC)=273.748 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=8.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2141.258 E(kin)=5932.605 temperature=497.819 | | Etotal =-8073.862 grad(E)=35.484 E(BOND)=1943.668 E(ANGL)=1664.237 | | E(DIHE)=1334.053 E(IMPR)=127.758 E(VDW )=207.778 E(ELEC)=-13410.873 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=50.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.188 E(kin)=5967.415 temperature=500.740 | | Etotal =-8096.603 grad(E)=35.077 E(BOND)=1871.822 E(ANGL)=1659.683 | | E(DIHE)=1324.600 E(IMPR)=133.503 E(VDW )=229.759 E(ELEC)=-13383.781 | | E(HARM)=0.000 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=55.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.935 E(kin)=45.680 temperature=3.833 | | Etotal =48.982 grad(E)=0.290 E(BOND)=33.343 E(ANGL)=36.354 | | E(DIHE)=5.415 E(IMPR)=6.040 E(VDW )=22.939 E(ELEC)=37.346 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=4.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1963.067 E(kin)=5963.925 temperature=500.448 | | Etotal =-7926.993 grad(E)=35.082 E(BOND)=1877.799 E(ANGL)=1691.411 | | E(DIHE)=1369.000 E(IMPR)=141.272 E(VDW )=372.118 E(ELEC)=-13449.241 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=58.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=399.574 E(kin)=45.700 temperature=3.835 | | Etotal =395.402 grad(E)=0.641 E(BOND)=61.296 E(ANGL)=40.377 | | E(DIHE)=64.569 E(IMPR)=9.570 E(VDW )=101.626 E(ELEC)=269.774 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=8.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2121.121 E(kin)=5903.100 temperature=495.344 | | Etotal =-8024.221 grad(E)=35.420 E(BOND)=1918.357 E(ANGL)=1669.449 | | E(DIHE)=1346.607 E(IMPR)=132.146 E(VDW )=221.825 E(ELEC)=-13374.367 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=51.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2129.490 E(kin)=5954.991 temperature=499.698 | | Etotal =-8084.481 grad(E)=35.022 E(BOND)=1866.589 E(ANGL)=1651.513 | | E(DIHE)=1340.184 E(IMPR)=126.973 E(VDW )=186.449 E(ELEC)=-13313.474 | | E(HARM)=0.000 E(CDIH)=11.459 E(NCS )=0.000 E(NOE )=45.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.948 E(kin)=48.666 temperature=4.084 | | Etotal =54.538 grad(E)=0.335 E(BOND)=36.234 E(ANGL)=32.281 | | E(DIHE)=12.901 E(IMPR)=3.365 E(VDW )=31.252 E(ELEC)=40.050 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1968.110 E(kin)=5963.655 temperature=500.425 | | Etotal =-7931.765 grad(E)=35.081 E(BOND)=1877.460 E(ANGL)=1690.202 | | E(DIHE)=1368.126 E(IMPR)=140.839 E(VDW )=366.492 E(ELEC)=-13445.127 | | E(HARM)=0.000 E(CDIH)=12.098 E(NCS )=0.000 E(NOE )=58.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=394.545 E(kin)=45.818 temperature=3.845 | | Etotal =390.415 grad(E)=0.634 E(BOND)=60.719 E(ANGL)=40.734 | | E(DIHE)=63.814 E(IMPR)=9.755 E(VDW )=105.155 E(ELEC)=266.764 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=8.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1982.306 E(kin)=5928.183 temperature=497.448 | | Etotal =-7910.489 grad(E)=35.430 E(BOND)=1884.423 E(ANGL)=1691.616 | | E(DIHE)=1327.423 E(IMPR)=141.803 E(VDW )=218.723 E(ELEC)=-13245.699 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=58.138 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.169 E(kin)=5942.361 temperature=498.638 | | Etotal =-8009.530 grad(E)=35.061 E(BOND)=1866.133 E(ANGL)=1675.985 | | E(DIHE)=1339.870 E(IMPR)=136.115 E(VDW )=247.743 E(ELEC)=-13353.758 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=66.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.093 E(kin)=44.727 temperature=3.753 | | Etotal =55.963 grad(E)=0.243 E(BOND)=41.691 E(ANGL)=31.137 | | E(DIHE)=9.108 E(IMPR)=5.400 E(VDW )=20.618 E(ELEC)=57.676 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=8.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1971.024 E(kin)=5963.028 temperature=500.372 | | Etotal =-7934.052 grad(E)=35.080 E(BOND)=1877.126 E(ANGL)=1689.784 | | E(DIHE)=1367.295 E(IMPR)=140.700 E(VDW )=362.999 E(ELEC)=-13442.440 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=58.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=389.099 E(kin)=45.927 temperature=3.854 | | Etotal =384.974 grad(E)=0.626 E(BOND)=60.276 E(ANGL)=40.555 | | E(DIHE)=63.069 E(IMPR)=9.688 E(VDW )=105.581 E(ELEC)=263.450 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=8.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2146.046 E(kin)=5972.135 temperature=501.136 | | Etotal =-8118.181 grad(E)=35.048 E(BOND)=1864.619 E(ANGL)=1626.414 | | E(DIHE)=1307.416 E(IMPR)=132.424 E(VDW )=322.127 E(ELEC)=-13443.666 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=63.494 | | 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)=-2066.217 E(kin)=5979.073 temperature=501.719 | | Etotal =-8045.290 grad(E)=35.120 E(BOND)=1877.014 E(ANGL)=1685.665 | | E(DIHE)=1319.404 E(IMPR)=130.324 E(VDW )=235.174 E(ELEC)=-13360.288 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=58.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.590 E(kin)=35.184 temperature=2.952 | | Etotal =66.838 grad(E)=0.225 E(BOND)=45.726 E(ANGL)=44.275 | | E(DIHE)=8.350 E(IMPR)=2.825 E(VDW )=40.738 E(ELEC)=63.169 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=7.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1973.744 E(kin)=5963.487 temperature=500.411 | | Etotal =-7937.230 grad(E)=35.081 E(BOND)=1877.123 E(ANGL)=1689.666 | | E(DIHE)=1365.927 E(IMPR)=140.404 E(VDW )=359.347 E(ELEC)=-13440.092 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=58.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=383.960 E(kin)=45.734 temperature=3.838 | | Etotal =380.055 grad(E)=0.618 E(BOND)=59.909 E(ANGL)=40.672 | | E(DIHE)=62.687 E(IMPR)=9.716 E(VDW )=106.441 E(ELEC)=260.239 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=8.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2176.516 E(kin)=5951.352 temperature=499.392 | | Etotal =-8127.868 grad(E)=34.983 E(BOND)=1889.333 E(ANGL)=1632.720 | | E(DIHE)=1316.671 E(IMPR)=133.900 E(VDW )=252.358 E(ELEC)=-13413.351 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=50.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.346 E(kin)=5961.792 temperature=500.268 | | Etotal =-8124.137 grad(E)=35.009 E(BOND)=1872.435 E(ANGL)=1660.564 | | E(DIHE)=1319.290 E(IMPR)=132.527 E(VDW )=243.743 E(ELEC)=-13411.911 | | E(HARM)=0.000 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=49.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.050 E(kin)=41.863 temperature=3.513 | | Etotal =46.125 grad(E)=0.251 E(BOND)=35.717 E(ANGL)=27.753 | | E(DIHE)=10.516 E(IMPR)=3.815 E(VDW )=47.991 E(ELEC)=44.699 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=8.812 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1978.983 E(kin)=5963.440 temperature=500.407 | | Etotal =-7942.422 grad(E)=35.079 E(BOND)=1876.993 E(ANGL)=1688.858 | | E(DIHE)=1364.632 E(IMPR)=140.185 E(VDW )=356.136 E(ELEC)=-13439.310 | | E(HARM)=0.000 E(CDIH)=11.949 E(NCS )=0.000 E(NOE )=58.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=379.879 E(kin)=45.631 temperature=3.829 | | Etotal =376.075 grad(E)=0.611 E(BOND)=59.376 E(ANGL)=40.651 | | E(DIHE)=62.308 E(IMPR)=9.688 E(VDW )=106.958 E(ELEC)=256.749 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=8.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2060.828 E(kin)=5994.692 temperature=503.029 | | Etotal =-8055.520 grad(E)=35.183 E(BOND)=1920.593 E(ANGL)=1620.856 | | E(DIHE)=1336.335 E(IMPR)=120.369 E(VDW )=285.096 E(ELEC)=-13409.222 | | E(HARM)=0.000 E(CDIH)=17.674 E(NCS )=0.000 E(NOE )=52.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2115.592 E(kin)=5945.292 temperature=498.884 | | Etotal =-8060.884 grad(E)=35.121 E(BOND)=1881.056 E(ANGL)=1663.399 | | E(DIHE)=1326.362 E(IMPR)=126.885 E(VDW )=280.518 E(ELEC)=-13405.629 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=54.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.287 E(kin)=35.956 temperature=3.017 | | Etotal =49.212 grad(E)=0.308 E(BOND)=37.529 E(ANGL)=32.409 | | E(DIHE)=8.208 E(IMPR)=3.194 E(VDW )=17.853 E(ELEC)=28.470 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=8.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1982.675 E(kin)=5962.949 temperature=500.366 | | Etotal =-7945.624 grad(E)=35.080 E(BOND)=1877.103 E(ANGL)=1688.170 | | E(DIHE)=1363.597 E(IMPR)=139.825 E(VDW )=354.092 E(ELEC)=-13438.399 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=58.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=375.415 E(kin)=45.492 temperature=3.817 | | Etotal =371.543 grad(E)=0.605 E(BOND)=58.895 E(ANGL)=40.661 | | E(DIHE)=61.788 E(IMPR)=9.810 E(VDW )=106.253 E(ELEC)=253.358 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2135.203 E(kin)=5996.279 temperature=503.162 | | Etotal =-8131.481 grad(E)=34.705 E(BOND)=1860.017 E(ANGL)=1691.924 | | E(DIHE)=1318.792 E(IMPR)=138.029 E(VDW )=270.910 E(ELEC)=-13473.788 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=52.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.224 E(kin)=5967.650 temperature=500.760 | | Etotal =-8113.873 grad(E)=35.062 E(BOND)=1874.296 E(ANGL)=1653.610 | | E(DIHE)=1326.463 E(IMPR)=135.147 E(VDW )=250.057 E(ELEC)=-13416.011 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=50.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.225 E(kin)=41.985 temperature=3.523 | | Etotal =42.712 grad(E)=0.305 E(BOND)=41.970 E(ANGL)=34.570 | | E(DIHE)=5.603 E(IMPR)=9.368 E(VDW )=23.276 E(ELEC)=38.502 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=7.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1986.979 E(kin)=5963.073 temperature=500.376 | | Etotal =-7950.052 grad(E)=35.080 E(BOND)=1877.029 E(ANGL)=1687.260 | | E(DIHE)=1362.620 E(IMPR)=139.702 E(VDW )=351.354 E(ELEC)=-13437.810 | | E(HARM)=0.000 E(CDIH)=11.941 E(NCS )=0.000 E(NOE )=57.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=371.405 E(kin)=45.410 temperature=3.810 | | Etotal =367.675 grad(E)=0.599 E(BOND)=58.515 E(ANGL)=40.888 | | E(DIHE)=61.265 E(IMPR)=9.828 E(VDW )=106.227 E(ELEC)=250.106 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=8.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2198.706 E(kin)=5930.333 temperature=497.629 | | Etotal =-8129.039 grad(E)=35.145 E(BOND)=1880.081 E(ANGL)=1709.829 | | E(DIHE)=1328.938 E(IMPR)=130.519 E(VDW )=253.991 E(ELEC)=-13493.932 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=51.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.591 E(kin)=5965.518 temperature=500.581 | | Etotal =-8123.109 grad(E)=35.003 E(BOND)=1875.026 E(ANGL)=1684.848 | | E(DIHE)=1321.121 E(IMPR)=134.645 E(VDW )=277.617 E(ELEC)=-13484.892 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=55.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.525 E(kin)=34.486 temperature=2.894 | | Etotal =38.497 grad(E)=0.193 E(BOND)=34.988 E(ANGL)=36.777 | | E(DIHE)=6.563 E(IMPR)=3.858 E(VDW )=19.565 E(ELEC)=32.315 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=3.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1991.353 E(kin)=5963.136 temperature=500.381 | | Etotal =-7954.489 grad(E)=35.078 E(BOND)=1876.978 E(ANGL)=1687.199 | | E(DIHE)=1361.556 E(IMPR)=139.573 E(VDW )=349.464 E(ELEC)=-13439.017 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=57.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=367.617 E(kin)=45.164 temperature=3.790 | | Etotal =364.012 grad(E)=0.592 E(BOND)=58.031 E(ANGL)=40.790 | | E(DIHE)=60.838 E(IMPR)=9.753 E(VDW )=105.549 E(ELEC)=247.045 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=8.739 | | 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 481690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2142.753 E(kin)=5981.566 temperature=501.928 | | Etotal =-8124.319 grad(E)=35.128 E(BOND)=1847.999 E(ANGL)=1683.931 | | E(DIHE)=1302.462 E(IMPR)=136.604 E(VDW )=195.837 E(ELEC)=-13351.549 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=47.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.581 E(kin)=5953.190 temperature=499.547 | | Etotal =-8104.771 grad(E)=35.020 E(BOND)=1872.137 E(ANGL)=1694.269 | | E(DIHE)=1310.863 E(IMPR)=130.421 E(VDW )=257.341 E(ELEC)=-13440.429 | | E(HARM)=0.000 E(CDIH)=13.016 E(NCS )=0.000 E(NOE )=57.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.435 E(kin)=37.686 temperature=3.162 | | Etotal =44.963 grad(E)=0.302 E(BOND)=40.478 E(ANGL)=25.049 | | E(DIHE)=7.826 E(IMPR)=3.580 E(VDW )=57.527 E(ELEC)=61.418 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=8.725 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1995.359 E(kin)=5962.887 temperature=500.360 | | Etotal =-7958.246 grad(E)=35.076 E(BOND)=1876.857 E(ANGL)=1687.375 | | E(DIHE)=1360.289 E(IMPR)=139.344 E(VDW )=347.160 E(ELEC)=-13439.053 | | E(HARM)=0.000 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=57.799 | | 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 2000 steps ----------------------- | E(kin)+E(total)=363.887 E(kin)=45.019 temperature=3.778 | | Etotal =360.268 grad(E)=0.587 E(BOND)=57.663 E(ANGL)=40.486 | | E(DIHE)=60.605 E(IMPR)=9.752 E(VDW )=105.601 E(ELEC)=244.131 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=8.739 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3998 SELRPN: 0 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.07053 -0.00587 -0.05356 ang. mom. [amu A/ps] :-220720.25216-132570.33674-143233.97018 kin. ener. [Kcal/mol] : 1.88195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 10365 exclusions, 3543 interactions(1-4) and 6822 GB exclusions NBONDS: found 482142 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)=-1244.577 E(kin)=5940.039 temperature=498.443 | | Etotal =-7184.616 grad(E)=34.599 E(BOND)=1813.119 E(ANGL)=1735.564 | | E(DIHE)=2170.771 E(IMPR)=191.246 E(VDW )=195.837 E(ELEC)=-13351.549 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=47.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1293.171 E(kin)=5998.565 temperature=503.354 | | Etotal =-7291.737 grad(E)=34.936 E(BOND)=1841.707 E(ANGL)=1646.966 | | E(DIHE)=2054.567 E(IMPR)=175.152 E(VDW )=233.494 E(ELEC)=-13323.810 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=67.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1218.520 E(kin)=5966.603 temperature=500.672 | | Etotal =-7185.124 grad(E)=35.599 E(BOND)=1914.906 E(ANGL)=1727.665 | | E(DIHE)=2094.683 E(IMPR)=167.700 E(VDW )=245.168 E(ELEC)=-13407.270 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=62.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.672 E(kin)=58.165 temperature=4.881 | | Etotal =79.328 grad(E)=0.601 E(BOND)=39.124 E(ANGL)=42.694 | | E(DIHE)=23.706 E(IMPR)=11.091 E(VDW )=34.559 E(ELEC)=58.784 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1327.456 E(kin)=6020.517 temperature=505.196 | | Etotal =-7347.972 grad(E)=34.856 E(BOND)=1802.177 E(ANGL)=1711.278 | | E(DIHE)=2078.948 E(IMPR)=161.976 E(VDW )=287.958 E(ELEC)=-13467.297 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=69.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1308.906 E(kin)=5963.804 temperature=500.437 | | Etotal =-7272.710 grad(E)=35.433 E(BOND)=1893.219 E(ANGL)=1716.836 | | E(DIHE)=2068.955 E(IMPR)=173.251 E(VDW )=240.049 E(ELEC)=-13442.169 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=63.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.842 E(kin)=62.461 temperature=5.241 | | Etotal =72.268 grad(E)=0.748 E(BOND)=44.236 E(ANGL)=48.901 | | E(DIHE)=9.852 E(IMPR)=5.586 E(VDW )=23.519 E(ELEC)=54.467 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1263.713 E(kin)=5965.204 temperature=500.555 | | Etotal =-7228.917 grad(E)=35.516 E(BOND)=1904.063 E(ANGL)=1722.251 | | E(DIHE)=2081.819 E(IMPR)=170.475 E(VDW )=242.609 E(ELEC)=-13424.720 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=62.944 | | 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 100 steps ----------------------- | E(kin)+E(total)=60.199 E(kin)=60.368 temperature=5.066 | | Etotal =87.611 grad(E)=0.684 E(BOND)=43.143 E(ANGL)=46.221 | | E(DIHE)=22.248 E(IMPR)=9.210 E(VDW )=29.669 E(ELEC)=59.293 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1440.755 E(kin)=5949.897 temperature=499.270 | | Etotal =-7390.652 grad(E)=35.362 E(BOND)=1862.604 E(ANGL)=1717.368 | | E(DIHE)=2048.435 E(IMPR)=165.984 E(VDW )=270.813 E(ELEC)=-13547.762 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=74.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1386.297 E(kin)=5972.412 temperature=501.160 | | Etotal =-7358.709 grad(E)=35.326 E(BOND)=1889.266 E(ANGL)=1709.030 | | E(DIHE)=2058.724 E(IMPR)=168.838 E(VDW )=277.266 E(ELEC)=-13543.043 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=70.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.850 E(kin)=47.735 temperature=4.006 | | Etotal =62.742 grad(E)=0.577 E(BOND)=33.030 E(ANGL)=42.130 | | E(DIHE)=7.605 E(IMPR)=9.003 E(VDW )=16.786 E(ELEC)=33.463 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=3.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1304.574 E(kin)=5967.606 temperature=500.756 | | Etotal =-7272.181 grad(E)=35.453 E(BOND)=1899.131 E(ANGL)=1717.844 | | E(DIHE)=2074.121 E(IMPR)=169.930 E(VDW )=254.161 E(ELEC)=-13464.161 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=65.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=79.275 E(kin)=56.574 temperature=4.747 | | Etotal =100.861 grad(E)=0.656 E(BOND)=40.660 E(ANGL)=45.329 | | E(DIHE)=21.629 E(IMPR)=9.174 E(VDW )=30.785 E(ELEC)=76.342 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1543.413 E(kin)=5940.990 temperature=498.523 | | Etotal =-7484.404 grad(E)=35.587 E(BOND)=1862.828 E(ANGL)=1742.150 | | E(DIHE)=2045.518 E(IMPR)=155.270 E(VDW )=258.077 E(ELEC)=-13635.827 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=74.507 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1474.841 E(kin)=5972.589 temperature=501.174 | | Etotal =-7447.430 grad(E)=35.174 E(BOND)=1881.489 E(ANGL)=1714.671 | | E(DIHE)=2065.100 E(IMPR)=152.325 E(VDW )=279.850 E(ELEC)=-13617.789 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=66.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.685 E(kin)=38.535 temperature=3.234 | | Etotal =54.429 grad(E)=0.490 E(BOND)=22.947 E(ANGL)=33.815 | | E(DIHE)=13.288 E(IMPR)=4.368 E(VDW )=26.981 E(ELEC)=38.501 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1347.141 E(kin)=5968.852 temperature=500.861 | | Etotal =-7315.993 grad(E)=35.383 E(BOND)=1894.720 E(ANGL)=1717.050 | | E(DIHE)=2071.866 E(IMPR)=165.529 E(VDW )=260.583 E(ELEC)=-13502.568 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=65.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.759 E(kin)=52.691 temperature=4.421 | | Etotal =118.865 grad(E)=0.630 E(BOND)=37.814 E(ANGL)=42.764 | | E(DIHE)=20.255 E(IMPR)=11.225 E(VDW )=31.883 E(ELEC)=95.745 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=6.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.02801 -0.01660 -0.01855 ang. mom. [amu A/ps] : -13868.68066 13378.41294-330941.88441 kin. ener. [Kcal/mol] : 0.33542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-1680.577 E(kin)=5726.375 temperature=480.514 | | Etotal =-7406.952 grad(E)=35.105 E(BOND)=1828.286 E(ANGL)=1792.036 | | E(DIHE)=2045.518 E(IMPR)=217.379 E(VDW )=258.077 E(ELEC)=-13635.827 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=74.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1960.585 E(kin)=5633.805 temperature=472.746 | | Etotal =-7594.390 grad(E)=34.587 E(BOND)=1816.809 E(ANGL)=1634.213 | | E(DIHE)=2047.693 E(IMPR)=180.173 E(VDW )=257.116 E(ELEC)=-13618.391 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=75.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.200 E(kin)=5692.875 temperature=477.703 | | Etotal =-7563.075 grad(E)=34.753 E(BOND)=1842.199 E(ANGL)=1675.507 | | E(DIHE)=2045.572 E(IMPR)=191.265 E(VDW )=235.619 E(ELEC)=-13629.977 | | E(HARM)=0.000 E(CDIH)=11.104 E(NCS )=0.000 E(NOE )=65.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.162 E(kin)=35.342 temperature=2.966 | | Etotal =77.800 grad(E)=0.191 E(BOND)=26.188 E(ANGL)=41.395 | | E(DIHE)=6.353 E(IMPR)=10.515 E(VDW )=27.350 E(ELEC)=23.178 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=8.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1922.173 E(kin)=5688.376 temperature=477.325 | | Etotal =-7610.549 grad(E)=34.732 E(BOND)=1804.951 E(ANGL)=1645.559 | | E(DIHE)=2048.821 E(IMPR)=205.158 E(VDW )=317.671 E(ELEC)=-13714.202 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=70.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1890.625 E(kin)=5657.087 temperature=474.700 | | Etotal =-7547.713 grad(E)=34.791 E(BOND)=1840.372 E(ANGL)=1657.756 | | E(DIHE)=2058.124 E(IMPR)=197.198 E(VDW )=252.661 E(ELEC)=-13628.200 | | E(HARM)=0.000 E(CDIH)=10.164 E(NCS )=0.000 E(NOE )=64.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.032 E(kin)=42.445 temperature=3.562 | | Etotal =51.696 grad(E)=0.144 E(BOND)=24.340 E(ANGL)=38.514 | | E(DIHE)=7.543 E(IMPR)=7.659 E(VDW )=26.014 E(ELEC)=54.307 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=10.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1880.412 E(kin)=5674.981 temperature=476.202 | | Etotal =-7555.394 grad(E)=34.772 E(BOND)=1841.286 E(ANGL)=1666.631 | | E(DIHE)=2051.848 E(IMPR)=194.232 E(VDW )=244.140 E(ELEC)=-13629.089 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=64.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=72.063 E(kin)=42.959 temperature=3.605 | | Etotal =66.495 grad(E)=0.170 E(BOND)=25.297 E(ANGL)=40.954 | | E(DIHE)=9.382 E(IMPR)=9.665 E(VDW )=28.018 E(ELEC)=41.761 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=9.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2094.142 E(kin)=5649.795 temperature=474.088 | | Etotal =-7743.937 grad(E)=34.926 E(BOND)=1876.833 E(ANGL)=1633.091 | | E(DIHE)=2075.241 E(IMPR)=184.171 E(VDW )=375.977 E(ELEC)=-13953.432 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=54.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.896 E(kin)=5681.851 temperature=476.778 | | Etotal =-7691.747 grad(E)=34.670 E(BOND)=1842.460 E(ANGL)=1639.691 | | E(DIHE)=2047.789 E(IMPR)=188.465 E(VDW )=313.948 E(ELEC)=-13802.639 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=66.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.079 E(kin)=36.029 temperature=3.023 | | Etotal =54.214 grad(E)=0.160 E(BOND)=32.188 E(ANGL)=29.730 | | E(DIHE)=14.298 E(IMPR)=13.135 E(VDW )=28.241 E(ELEC)=61.053 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1923.574 E(kin)=5677.271 temperature=476.394 | | Etotal =-7600.845 grad(E)=34.738 E(BOND)=1841.677 E(ANGL)=1657.651 | | E(DIHE)=2050.495 E(IMPR)=192.309 E(VDW )=267.410 E(ELEC)=-13686.939 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=65.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.686 E(kin)=40.909 temperature=3.433 | | Etotal =89.772 grad(E)=0.174 E(BOND)=27.790 E(ANGL)=39.674 | | E(DIHE)=11.423 E(IMPR)=11.277 E(VDW )=43.268 E(ELEC)=95.386 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=8.306 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2038.678 E(kin)=5708.617 temperature=479.024 | | Etotal =-7747.295 grad(E)=34.481 E(BOND)=1801.180 E(ANGL)=1639.955 | | E(DIHE)=2040.859 E(IMPR)=213.923 E(VDW )=248.055 E(ELEC)=-13764.741 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=66.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2031.004 E(kin)=5654.594 temperature=474.491 | | Etotal =-7685.599 grad(E)=34.626 E(BOND)=1846.575 E(ANGL)=1641.212 | | E(DIHE)=2064.358 E(IMPR)=201.126 E(VDW )=323.975 E(ELEC)=-13831.721 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=57.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.144 E(kin)=40.347 temperature=3.386 | | Etotal =52.090 grad(E)=0.322 E(BOND)=35.247 E(ANGL)=24.283 | | E(DIHE)=11.108 E(IMPR)=6.383 E(VDW )=45.965 E(ELEC)=68.225 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=8.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1950.431 E(kin)=5671.602 temperature=475.918 | | Etotal =-7622.033 grad(E)=34.710 E(BOND)=1842.902 E(ANGL)=1653.541 | | E(DIHE)=2053.961 E(IMPR)=194.514 E(VDW )=281.551 E(ELEC)=-13723.134 | | E(HARM)=0.000 E(CDIH)=11.032 E(NCS )=0.000 E(NOE )=63.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.233 E(kin)=41.935 temperature=3.519 | | Etotal =89.830 grad(E)=0.225 E(BOND)=29.905 E(ANGL)=37.130 | | E(DIHE)=12.835 E(IMPR)=10.961 E(VDW )=50.321 E(ELEC)=109.169 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=8.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.02304 -0.00350 -0.00578 ang. mom. [amu A/ps] : 59531.85710 202711.04232 61305.84253 kin. ener. [Kcal/mol] : 0.13771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-2293.699 E(kin)=5353.531 temperature=449.228 | | Etotal =-7647.230 grad(E)=34.079 E(BOND)=1767.598 E(ANGL)=1688.033 | | E(DIHE)=2040.859 E(IMPR)=299.493 E(VDW )=248.055 E(ELEC)=-13764.741 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=66.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2606.082 E(kin)=5404.791 temperature=453.529 | | Etotal =-8010.873 grad(E)=33.775 E(BOND)=1709.016 E(ANGL)=1560.195 | | E(DIHE)=2076.268 E(IMPR)=195.806 E(VDW )=303.390 E(ELEC)=-13932.624 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=64.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.949 E(kin)=5403.263 temperature=453.401 | | Etotal =-7885.213 grad(E)=33.744 E(BOND)=1770.131 E(ANGL)=1595.129 | | E(DIHE)=2072.097 E(IMPR)=228.273 E(VDW )=271.891 E(ELEC)=-13896.771 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=64.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.477 E(kin)=38.389 temperature=3.221 | | Etotal =108.919 grad(E)=0.344 E(BOND)=33.589 E(ANGL)=37.208 | | E(DIHE)=12.087 E(IMPR)=24.688 E(VDW )=23.573 E(ELEC)=44.602 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=7.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2632.907 E(kin)=5416.447 temperature=454.507 | | Etotal =-8049.354 grad(E)=33.058 E(BOND)=1682.173 E(ANGL)=1578.354 | | E(DIHE)=2027.923 E(IMPR)=223.948 E(VDW )=328.982 E(ELEC)=-13976.062 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=74.382 | | 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)=-2640.914 E(kin)=5365.229 temperature=450.209 | | Etotal =-8006.143 grad(E)=33.450 E(BOND)=1744.082 E(ANGL)=1571.840 | | E(DIHE)=2038.651 E(IMPR)=205.797 E(VDW )=317.021 E(ELEC)=-13965.018 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=69.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.734 E(kin)=33.848 temperature=2.840 | | Etotal =39.186 grad(E)=0.306 E(BOND)=34.749 E(ANGL)=27.514 | | E(DIHE)=12.074 E(IMPR)=8.789 E(VDW )=14.966 E(ELEC)=30.382 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2561.432 E(kin)=5384.246 temperature=451.805 | | Etotal =-7945.678 grad(E)=33.597 E(BOND)=1757.106 E(ANGL)=1583.484 | | E(DIHE)=2055.374 E(IMPR)=217.035 E(VDW )=294.456 E(ELEC)=-13930.895 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=67.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.579 E(kin)=40.882 temperature=3.431 | | Etotal =101.762 grad(E)=0.357 E(BOND)=36.571 E(ANGL)=34.732 | | E(DIHE)=20.630 E(IMPR)=21.672 E(VDW )=29.983 E(ELEC)=51.192 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=7.597 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2597.755 E(kin)=5371.942 temperature=450.773 | | Etotal =-7969.697 grad(E)=33.173 E(BOND)=1717.951 E(ANGL)=1548.301 | | E(DIHE)=2070.543 E(IMPR)=203.596 E(VDW )=291.207 E(ELEC)=-13855.074 | | E(HARM)=0.000 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=43.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2623.250 E(kin)=5357.341 temperature=449.548 | | Etotal =-7980.590 grad(E)=33.419 E(BOND)=1733.323 E(ANGL)=1557.471 | | E(DIHE)=2048.780 E(IMPR)=202.525 E(VDW )=316.777 E(ELEC)=-13910.131 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=61.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.402 E(kin)=40.074 temperature=3.363 | | Etotal =59.778 grad(E)=0.178 E(BOND)=32.654 E(ANGL)=27.878 | | E(DIHE)=20.930 E(IMPR)=10.020 E(VDW )=14.294 E(ELEC)=46.761 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=6.736 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2582.038 E(kin)=5375.278 temperature=451.053 | | Etotal =-7957.315 grad(E)=33.537 E(BOND)=1749.178 E(ANGL)=1574.813 | | E(DIHE)=2053.176 E(IMPR)=212.198 E(VDW )=301.896 E(ELEC)=-13923.974 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=65.075 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.894 E(kin)=42.549 temperature=3.570 | | Etotal =91.464 grad(E)=0.321 E(BOND)=37.051 E(ANGL)=34.837 | | E(DIHE)=20.962 E(IMPR)=19.833 E(VDW )=27.896 E(ELEC)=50.712 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=7.831 | | 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 488366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2667.120 E(kin)=5351.472 temperature=449.055 | | Etotal =-8018.592 grad(E)=33.258 E(BOND)=1694.047 E(ANGL)=1617.659 | | E(DIHE)=2036.067 E(IMPR)=219.302 E(VDW )=343.386 E(ELEC)=-13993.154 | | E(HARM)=0.000 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=54.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.852 E(kin)=5371.023 temperature=450.696 | | Etotal =-7969.875 grad(E)=33.449 E(BOND)=1735.760 E(ANGL)=1555.987 | | E(DIHE)=2048.742 E(IMPR)=210.039 E(VDW )=313.154 E(ELEC)=-13902.837 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=59.595 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.521 E(kin)=25.819 temperature=2.167 | | Etotal =45.747 grad(E)=0.174 E(BOND)=28.069 E(ANGL)=27.676 | | E(DIHE)=13.730 E(IMPR)=12.060 E(VDW )=18.069 E(ELEC)=59.485 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=9.491 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2586.241 E(kin)=5374.214 temperature=450.963 | | Etotal =-7960.455 grad(E)=33.515 E(BOND)=1745.824 E(ANGL)=1570.107 | | E(DIHE)=2052.067 E(IMPR)=211.658 E(VDW )=304.711 E(ELEC)=-13918.689 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=63.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.023 E(kin)=39.088 temperature=3.280 | | Etotal =82.626 grad(E)=0.293 E(BOND)=35.501 E(ANGL)=34.179 | | E(DIHE)=19.503 E(IMPR)=18.228 E(VDW )=26.249 E(ELEC)=53.826 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=8.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.07592 -0.04024 -0.01379 ang. mom. [amu A/ps] : 224267.16681 102910.73370 158576.35824 kin. ener. [Kcal/mol] : 1.80894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-2868.352 E(kin)=5047.581 temperature=423.555 | | Etotal =-7915.933 grad(E)=32.928 E(BOND)=1663.413 E(ANGL)=1663.230 | | E(DIHE)=2036.067 E(IMPR)=307.023 E(VDW )=343.386 E(ELEC)=-13993.154 | | E(HARM)=0.000 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=54.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3126.016 E(kin)=5080.199 temperature=426.292 | | Etotal =-8206.216 grad(E)=32.600 E(BOND)=1688.684 E(ANGL)=1482.300 | | E(DIHE)=2035.623 E(IMPR)=252.568 E(VDW )=345.320 E(ELEC)=-14083.254 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=62.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3040.114 E(kin)=5096.874 temperature=427.691 | | Etotal =-8136.988 grad(E)=32.916 E(BOND)=1693.237 E(ANGL)=1531.223 | | E(DIHE)=2047.197 E(IMPR)=252.777 E(VDW )=313.167 E(ELEC)=-14042.074 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=59.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.125 E(kin)=52.345 temperature=4.392 | | Etotal =72.378 grad(E)=0.321 E(BOND)=30.225 E(ANGL)=35.618 | | E(DIHE)=12.962 E(IMPR)=19.135 E(VDW )=14.555 E(ELEC)=19.151 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3258.339 E(kin)=5056.022 temperature=424.263 | | Etotal =-8314.361 grad(E)=32.667 E(BOND)=1639.130 E(ANGL)=1536.572 | | E(DIHE)=2066.876 E(IMPR)=254.135 E(VDW )=379.603 E(ELEC)=-14273.605 | | E(HARM)=0.000 E(CDIH)=17.481 E(NCS )=0.000 E(NOE )=65.446 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3233.406 E(kin)=5081.250 temperature=426.380 | | Etotal =-8314.655 grad(E)=32.620 E(BOND)=1675.341 E(ANGL)=1475.510 | | E(DIHE)=2049.048 E(IMPR)=231.957 E(VDW )=374.571 E(ELEC)=-14192.528 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=61.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.136 E(kin)=33.617 temperature=2.821 | | Etotal =41.950 grad(E)=0.251 E(BOND)=33.465 E(ANGL)=25.960 | | E(DIHE)=7.398 E(IMPR)=14.714 E(VDW )=17.127 E(ELEC)=34.142 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=8.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3136.760 E(kin)=5089.062 temperature=427.036 | | Etotal =-8225.822 grad(E)=32.768 E(BOND)=1684.289 E(ANGL)=1503.367 | | E(DIHE)=2048.123 E(IMPR)=242.367 E(VDW )=343.869 E(ELEC)=-14117.301 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=60.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.085 E(kin)=44.678 temperature=3.749 | | Etotal =106.727 grad(E)=0.324 E(BOND)=33.118 E(ANGL)=41.801 | | E(DIHE)=10.594 E(IMPR)=19.992 E(VDW )=34.572 E(ELEC)=80.158 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=7.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3335.491 E(kin)=5057.005 temperature=424.346 | | Etotal =-8392.495 grad(E)=32.742 E(BOND)=1672.349 E(ANGL)=1471.835 | | E(DIHE)=2062.259 E(IMPR)=218.463 E(VDW )=357.325 E(ELEC)=-14240.177 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=55.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3341.311 E(kin)=5074.835 temperature=425.842 | | Etotal =-8416.146 grad(E)=32.526 E(BOND)=1668.622 E(ANGL)=1485.674 | | E(DIHE)=2059.889 E(IMPR)=235.057 E(VDW )=389.613 E(ELEC)=-14326.564 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=60.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.654 E(kin)=46.359 temperature=3.890 | | Etotal =46.457 grad(E)=0.297 E(BOND)=27.444 E(ANGL)=27.105 | | E(DIHE)=6.387 E(IMPR)=11.246 E(VDW )=10.759 E(ELEC)=42.657 | | E(HARM)=0.000 E(CDIH)=3.822 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3204.944 E(kin)=5084.319 temperature=426.638 | | Etotal =-8289.263 grad(E)=32.687 E(BOND)=1679.067 E(ANGL)=1497.469 | | E(DIHE)=2052.045 E(IMPR)=239.930 E(VDW )=359.117 E(ELEC)=-14187.055 | | E(HARM)=0.000 E(CDIH)=9.672 E(NCS )=0.000 E(NOE )=60.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.423 E(kin)=45.739 temperature=3.838 | | Etotal =127.917 grad(E)=0.335 E(BOND)=32.199 E(ANGL)=38.462 | | E(DIHE)=10.917 E(IMPR)=17.902 E(VDW )=36.061 E(ELEC)=120.919 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=8.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3376.171 E(kin)=5021.693 temperature=421.382 | | Etotal =-8397.864 grad(E)=32.804 E(BOND)=1656.483 E(ANGL)=1429.186 | | E(DIHE)=2059.511 E(IMPR)=233.136 E(VDW )=510.540 E(ELEC)=-14366.242 | | E(HARM)=0.000 E(CDIH)=19.645 E(NCS )=0.000 E(NOE )=59.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3326.192 E(kin)=5069.113 temperature=425.362 | | Etotal =-8395.306 grad(E)=32.553 E(BOND)=1668.086 E(ANGL)=1462.438 | | E(DIHE)=2048.961 E(IMPR)=224.036 E(VDW )=410.736 E(ELEC)=-14285.318 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=65.911 | | 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)=28.442 E(kin)=34.182 temperature=2.868 | | Etotal =45.362 grad(E)=0.265 E(BOND)=30.415 E(ANGL)=34.441 | | E(DIHE)=11.595 E(IMPR)=7.364 E(VDW )=40.175 E(ELEC)=59.479 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=7.848 | | 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)=-3235.256 E(kin)=5080.518 temperature=426.319 | | Etotal =-8315.774 grad(E)=32.654 E(BOND)=1676.321 E(ANGL)=1488.712 | | E(DIHE)=2051.274 E(IMPR)=235.957 E(VDW )=372.022 E(ELEC)=-14211.621 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=61.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.853 E(kin)=43.641 temperature=3.662 | | Etotal =122.045 grad(E)=0.324 E(BOND)=32.117 E(ANGL)=40.449 | | E(DIHE)=11.171 E(IMPR)=17.358 E(VDW )=43.340 E(ELEC)=116.880 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=8.898 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.00559 0.02479 0.04071 ang. mom. [amu A/ps] : 18372.16256-142055.56949 -60812.50799 kin. ener. [Kcal/mol] : 0.55024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-3473.395 E(kin)=4821.654 temperature=404.597 | | Etotal =-8295.049 grad(E)=32.559 E(BOND)=1626.985 E(ANGL)=1468.244 | | E(DIHE)=2059.511 E(IMPR)=326.390 E(VDW )=510.540 E(ELEC)=-14366.242 | | E(HARM)=0.000 E(CDIH)=19.645 E(NCS )=0.000 E(NOE )=59.877 | | 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 494848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3896.518 E(kin)=4782.488 temperature=401.310 | | Etotal =-8679.007 grad(E)=31.663 E(BOND)=1574.814 E(ANGL)=1369.519 | | E(DIHE)=2069.418 E(IMPR)=227.857 E(VDW )=378.564 E(ELEC)=-14374.126 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=63.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3744.919 E(kin)=4818.342 temperature=404.319 | | Etotal =-8563.261 grad(E)=31.617 E(BOND)=1606.433 E(ANGL)=1430.721 | | E(DIHE)=2056.986 E(IMPR)=250.929 E(VDW )=378.235 E(ELEC)=-14359.707 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=63.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.642 E(kin)=39.511 temperature=3.315 | | Etotal =103.946 grad(E)=0.364 E(BOND)=33.847 E(ANGL)=36.366 | | E(DIHE)=13.134 E(IMPR)=24.002 E(VDW )=64.079 E(ELEC)=25.028 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=6.139 | | 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 493868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3917.346 E(kin)=4747.265 temperature=398.355 | | Etotal =-8664.612 grad(E)=31.311 E(BOND)=1571.950 E(ANGL)=1374.301 | | E(DIHE)=2079.273 E(IMPR)=228.443 E(VDW )=470.884 E(ELEC)=-14461.232 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=61.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3949.644 E(kin)=4767.297 temperature=400.035 | | Etotal =-8716.941 grad(E)=31.272 E(BOND)=1585.858 E(ANGL)=1382.227 | | E(DIHE)=2067.148 E(IMPR)=228.411 E(VDW )=442.438 E(ELEC)=-14498.753 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=65.736 | | 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)=17.731 E(kin)=35.703 temperature=2.996 | | Etotal =37.893 grad(E)=0.289 E(BOND)=34.768 E(ANGL)=30.901 | | E(DIHE)=9.254 E(IMPR)=7.422 E(VDW )=37.116 E(ELEC)=46.853 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3847.281 E(kin)=4792.820 temperature=402.177 | | Etotal =-8640.101 grad(E)=31.445 E(BOND)=1596.146 E(ANGL)=1406.474 | | E(DIHE)=2062.067 E(IMPR)=239.670 E(VDW )=410.337 E(ELEC)=-14429.230 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=64.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.743 E(kin)=45.490 temperature=3.817 | | Etotal =109.657 grad(E)=0.371 E(BOND)=35.820 E(ANGL)=41.552 | | E(DIHE)=12.445 E(IMPR)=21.032 E(VDW )=61.420 E(ELEC)=79.021 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=6.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3973.319 E(kin)=4766.159 temperature=399.940 | | Etotal =-8739.478 grad(E)=31.371 E(BOND)=1569.764 E(ANGL)=1400.853 | | E(DIHE)=2046.935 E(IMPR)=236.674 E(VDW )=279.286 E(ELEC)=-14338.238 | | E(HARM)=0.000 E(CDIH)=6.099 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3933.813 E(kin)=4775.214 temperature=400.700 | | Etotal =-8709.027 grad(E)=31.271 E(BOND)=1578.790 E(ANGL)=1378.946 | | E(DIHE)=2055.178 E(IMPR)=232.127 E(VDW )=347.624 E(ELEC)=-14367.517 | | E(HARM)=0.000 E(CDIH)=9.772 E(NCS )=0.000 E(NOE )=56.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.354 E(kin)=29.105 temperature=2.442 | | Etotal =36.612 grad(E)=0.172 E(BOND)=26.502 E(ANGL)=30.701 | | E(DIHE)=11.356 E(IMPR)=10.980 E(VDW )=45.777 E(ELEC)=46.398 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3876.125 E(kin)=4786.951 temperature=401.685 | | Etotal =-8663.076 grad(E)=31.387 E(BOND)=1590.361 E(ANGL)=1397.298 | | E(DIHE)=2059.771 E(IMPR)=237.155 E(VDW )=389.432 E(ELEC)=-14408.659 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=61.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.044 E(kin)=41.603 temperature=3.491 | | Etotal =97.565 grad(E)=0.329 E(BOND)=34.006 E(ANGL)=40.418 | | E(DIHE)=12.521 E(IMPR)=18.647 E(VDW )=63.933 E(ELEC)=75.675 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3959.960 E(kin)=4775.306 temperature=400.708 | | Etotal =-8735.266 grad(E)=31.444 E(BOND)=1606.113 E(ANGL)=1408.141 | | E(DIHE)=2034.487 E(IMPR)=233.951 E(VDW )=450.927 E(ELEC)=-14536.524 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=63.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3986.417 E(kin)=4765.534 temperature=399.888 | | Etotal =-8751.950 grad(E)=31.204 E(BOND)=1582.409 E(ANGL)=1378.094 | | E(DIHE)=2037.145 E(IMPR)=235.624 E(VDW )=351.320 E(ELEC)=-14401.718 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=58.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.271 E(kin)=34.825 temperature=2.922 | | Etotal =39.669 grad(E)=0.245 E(BOND)=30.546 E(ANGL)=28.857 | | E(DIHE)=5.536 E(IMPR)=7.399 E(VDW )=76.745 E(ELEC)=59.453 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=7.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3903.698 E(kin)=4781.597 temperature=401.235 | | Etotal =-8685.295 grad(E)=31.341 E(BOND)=1588.373 E(ANGL)=1392.497 | | E(DIHE)=2054.114 E(IMPR)=236.773 E(VDW )=379.904 E(ELEC)=-14406.924 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=60.894 | | 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)=113.382 E(kin)=41.077 temperature=3.447 | | Etotal =94.940 grad(E)=0.320 E(BOND)=33.353 E(ANGL)=38.763 | | E(DIHE)=14.874 E(IMPR)=16.581 E(VDW )=69.357 E(ELEC)=72.026 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.07212 0.03685 -0.05108 ang. mom. [amu A/ps] :-109650.82026 -34117.31744 -8367.51714 kin. ener. [Kcal/mol] : 2.19013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-4113.542 E(kin)=4519.402 temperature=379.234 | | Etotal =-8632.944 grad(E)=31.277 E(BOND)=1574.899 E(ANGL)=1448.097 | | E(DIHE)=2034.487 E(IMPR)=327.531 E(VDW )=450.927 E(ELEC)=-14536.524 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=63.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4439.662 E(kin)=4506.544 temperature=378.155 | | Etotal =-8946.206 grad(E)=30.999 E(BOND)=1561.129 E(ANGL)=1333.128 | | E(DIHE)=2049.452 E(IMPR)=225.976 E(VDW )=309.252 E(ELEC)=-14491.188 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=49.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4310.279 E(kin)=4510.052 temperature=378.449 | | Etotal =-8820.331 grad(E)=30.999 E(BOND)=1538.640 E(ANGL)=1355.798 | | E(DIHE)=2049.480 E(IMPR)=246.680 E(VDW )=352.003 E(ELEC)=-14429.344 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=58.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.969 E(kin)=31.512 temperature=2.644 | | Etotal =81.073 grad(E)=0.294 E(BOND)=29.431 E(ANGL)=28.260 | | E(DIHE)=10.086 E(IMPR)=23.672 E(VDW )=35.223 E(ELEC)=31.570 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=6.073 | | 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 494476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4626.108 E(kin)=4491.967 temperature=376.932 | | Etotal =-9118.074 grad(E)=30.189 E(BOND)=1511.778 E(ANGL)=1295.997 | | E(DIHE)=2056.014 E(IMPR)=221.662 E(VDW )=489.901 E(ELEC)=-14774.611 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=72.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.012 E(kin)=4489.915 temperature=376.760 | | Etotal =-9051.927 grad(E)=30.567 E(BOND)=1518.017 E(ANGL)=1322.927 | | E(DIHE)=2051.542 E(IMPR)=218.233 E(VDW )=378.152 E(ELEC)=-14607.137 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=58.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.252 E(kin)=29.058 temperature=2.438 | | Etotal =47.875 grad(E)=0.203 E(BOND)=27.762 E(ANGL)=24.100 | | E(DIHE)=6.688 E(IMPR)=9.383 E(VDW )=66.692 E(ELEC)=102.636 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4436.145 E(kin)=4499.984 temperature=377.605 | | Etotal =-8936.129 grad(E)=30.783 E(BOND)=1528.329 E(ANGL)=1339.363 | | E(DIHE)=2050.511 E(IMPR)=232.456 E(VDW )=365.078 E(ELEC)=-14518.240 | | E(HARM)=0.000 E(CDIH)=7.769 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.612 E(kin)=31.938 temperature=2.680 | | Etotal =133.572 grad(E)=0.332 E(BOND)=30.410 E(ANGL)=30.982 | | E(DIHE)=8.619 E(IMPR)=22.946 E(VDW )=54.911 E(ELEC)=116.910 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=6.667 | | 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 495273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4761.887 E(kin)=4449.050 temperature=373.331 | | Etotal =-9210.937 grad(E)=30.404 E(BOND)=1521.428 E(ANGL)=1294.507 | | E(DIHE)=2057.402 E(IMPR)=254.825 E(VDW )=481.543 E(ELEC)=-14880.712 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=53.821 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4664.241 E(kin)=4485.676 temperature=376.404 | | Etotal =-9149.916 grad(E)=30.396 E(BOND)=1516.854 E(ANGL)=1294.678 | | E(DIHE)=2040.124 E(IMPR)=238.833 E(VDW )=480.376 E(ELEC)=-14791.052 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=62.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.423 E(kin)=28.714 temperature=2.409 | | Etotal =64.759 grad(E)=0.168 E(BOND)=25.143 E(ANGL)=17.444 | | E(DIHE)=9.699 E(IMPR)=9.483 E(VDW )=20.635 E(ELEC)=46.264 | | E(HARM)=0.000 E(CDIH)=1.933 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 150 steps ----------------------------- | E(kin)+E(total)=-4512.177 E(kin)=4495.214 temperature=377.204 | | Etotal =-9007.391 grad(E)=30.654 E(BOND)=1524.504 E(ANGL)=1324.468 | | E(DIHE)=2047.049 E(IMPR)=234.582 E(VDW )=403.510 E(ELEC)=-14609.178 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=60.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.029 E(kin)=31.629 temperature=2.654 | | Etotal =153.130 grad(E)=0.341 E(BOND)=29.266 E(ANGL)=34.425 | | E(DIHE)=10.240 E(IMPR)=19.749 E(VDW )=71.458 E(ELEC)=162.372 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4825.059 E(kin)=4578.919 temperature=384.228 | | Etotal =-9403.979 grad(E)=29.411 E(BOND)=1462.399 E(ANGL)=1282.015 | | E(DIHE)=2057.197 E(IMPR)=220.950 E(VDW )=535.131 E(ELEC)=-15012.783 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=47.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4782.537 E(kin)=4478.415 temperature=375.795 | | Etotal =-9260.952 grad(E)=30.161 E(BOND)=1498.115 E(ANGL)=1311.994 | | E(DIHE)=2057.642 E(IMPR)=241.630 E(VDW )=479.516 E(ELEC)=-14919.069 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=62.341 | | 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)=12.797 E(kin)=28.831 temperature=2.419 | | Etotal =35.823 grad(E)=0.291 E(BOND)=23.108 E(ANGL)=23.972 | | E(DIHE)=8.852 E(IMPR)=11.235 E(VDW )=17.094 E(ELEC)=40.267 | | E(HARM)=0.000 E(CDIH)=2.421 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 200 steps ----------------------------- | E(kin)+E(total)=-4579.767 E(kin)=4491.015 temperature=376.852 | | Etotal =-9070.782 grad(E)=30.531 E(BOND)=1517.907 E(ANGL)=1321.349 | | E(DIHE)=2049.697 E(IMPR)=236.344 E(VDW )=422.512 E(ELEC)=-14686.651 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=60.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.521 E(kin)=31.796 temperature=2.668 | | Etotal =173.097 grad(E)=0.392 E(BOND)=30.107 E(ANGL)=32.583 | | E(DIHE)=10.921 E(IMPR)=18.259 E(VDW )=70.611 E(ELEC)=195.410 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=6.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.03108 -0.03022 0.02127 ang. mom. [amu A/ps] : 41947.38382 -48477.88377 -64288.33181 kin. ener. [Kcal/mol] : 0.55687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-5066.994 E(kin)=4234.776 temperature=355.350 | | Etotal =-9301.770 grad(E)=29.315 E(BOND)=1435.923 E(ANGL)=1322.319 | | E(DIHE)=2057.197 E(IMPR)=309.331 E(VDW )=535.131 E(ELEC)=-15012.783 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=47.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5402.891 E(kin)=4167.767 temperature=349.728 | | Etotal =-9570.658 grad(E)=29.041 E(BOND)=1432.082 E(ANGL)=1262.054 | | E(DIHE)=2046.549 E(IMPR)=221.875 E(VDW )=542.599 E(ELEC)=-15148.784 | | E(HARM)=0.000 E(CDIH)=9.761 E(NCS )=0.000 E(NOE )=63.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5274.354 E(kin)=4211.232 temperature=353.375 | | Etotal =-9485.587 grad(E)=29.296 E(BOND)=1449.421 E(ANGL)=1256.034 | | E(DIHE)=2054.250 E(IMPR)=246.072 E(VDW )=521.107 E(ELEC)=-15073.878 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=54.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.097 E(kin)=35.087 temperature=2.944 | | Etotal =100.634 grad(E)=0.321 E(BOND)=33.940 E(ANGL)=31.926 | | E(DIHE)=6.617 E(IMPR)=20.034 E(VDW )=14.789 E(ELEC)=56.927 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5464.067 E(kin)=4133.266 temperature=346.832 | | Etotal =-9597.333 grad(E)=29.159 E(BOND)=1435.116 E(ANGL)=1224.668 | | E(DIHE)=2039.664 E(IMPR)=218.967 E(VDW )=535.503 E(ELEC)=-15124.780 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=61.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5460.345 E(kin)=4177.453 temperature=350.540 | | Etotal =-9637.798 grad(E)=28.995 E(BOND)=1433.112 E(ANGL)=1208.163 | | E(DIHE)=2031.987 E(IMPR)=225.144 E(VDW )=535.005 E(ELEC)=-15139.648 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=59.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.913 E(kin)=28.675 temperature=2.406 | | Etotal =36.985 grad(E)=0.246 E(BOND)=23.364 E(ANGL)=25.874 | | E(DIHE)=6.347 E(IMPR)=6.333 E(VDW )=26.659 E(ELEC)=23.347 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=3.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5367.350 E(kin)=4194.343 temperature=351.958 | | Etotal =-9561.692 grad(E)=29.145 E(BOND)=1441.266 E(ANGL)=1232.098 | | E(DIHE)=2043.119 E(IMPR)=235.608 E(VDW )=528.056 E(ELEC)=-15106.763 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=57.236 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.389 E(kin)=36.221 temperature=3.039 | | Etotal =107.422 grad(E)=0.323 E(BOND)=30.256 E(ANGL)=37.647 | | E(DIHE)=12.882 E(IMPR)=18.172 E(VDW )=22.650 E(ELEC)=54.537 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=6.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5407.565 E(kin)=4107.639 temperature=344.682 | | Etotal =-9515.204 grad(E)=29.355 E(BOND)=1457.358 E(ANGL)=1235.363 | | E(DIHE)=2055.439 E(IMPR)=218.134 E(VDW )=563.513 E(ELEC)=-15111.252 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=59.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5444.482 E(kin)=4163.986 temperature=349.410 | | Etotal =-9608.468 grad(E)=29.001 E(BOND)=1427.540 E(ANGL)=1204.782 | | E(DIHE)=2048.402 E(IMPR)=218.664 E(VDW )=489.234 E(ELEC)=-15064.278 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=58.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.704 E(kin)=23.315 temperature=1.956 | | Etotal =33.672 grad(E)=0.261 E(BOND)=20.666 E(ANGL)=17.213 | | E(DIHE)=7.344 E(IMPR)=9.739 E(VDW )=33.962 E(ELEC)=35.759 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=9.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5393.060 E(kin)=4184.224 temperature=351.108 | | Etotal =-9577.284 grad(E)=29.097 E(BOND)=1436.691 E(ANGL)=1222.993 | | E(DIHE)=2044.880 E(IMPR)=229.960 E(VDW )=515.115 E(ELEC)=-15092.601 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=57.640 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.415 E(kin)=35.505 temperature=2.979 | | Etotal =92.505 grad(E)=0.311 E(BOND)=28.187 E(ANGL)=34.777 | | E(DIHE)=11.611 E(IMPR)=17.764 E(VDW )=32.579 E(ELEC)=53.011 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=7.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5426.413 E(kin)=4143.466 temperature=347.688 | | Etotal =-9569.879 grad(E)=29.313 E(BOND)=1431.007 E(ANGL)=1232.183 | | E(DIHE)=2019.072 E(IMPR)=246.537 E(VDW )=535.229 E(ELEC)=-15102.768 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=57.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5411.238 E(kin)=4174.737 temperature=350.312 | | Etotal =-9585.975 grad(E)=29.030 E(BOND)=1434.350 E(ANGL)=1221.900 | | E(DIHE)=2035.564 E(IMPR)=223.528 E(VDW )=521.110 E(ELEC)=-15086.638 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=56.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.091 E(kin)=31.142 temperature=2.613 | | Etotal =40.330 grad(E)=0.275 E(BOND)=24.356 E(ANGL)=20.108 | | E(DIHE)=14.391 E(IMPR)=11.984 E(VDW )=26.303 E(ELEC)=18.302 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=8.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5397.605 E(kin)=4181.852 temperature=350.909 | | Etotal =-9579.457 grad(E)=29.080 E(BOND)=1436.106 E(ANGL)=1222.720 | | E(DIHE)=2042.551 E(IMPR)=228.352 E(VDW )=516.614 E(ELEC)=-15091.110 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=57.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.260 E(kin)=34.710 temperature=2.913 | | Etotal =82.696 grad(E)=0.304 E(BOND)=27.298 E(ANGL)=31.755 | | E(DIHE)=13.006 E(IMPR)=16.743 E(VDW )=31.237 E(ELEC)=46.883 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=8.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.01486 -0.02844 -0.00824 ang. mom. [amu A/ps] : 5018.52799 -2422.25847 14567.59543 kin. ener. [Kcal/mol] : 0.26225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5519.968 E(kin)=3937.255 temperature=330.385 | | Etotal =-9457.224 grad(E)=29.354 E(BOND)=1406.280 E(ANGL)=1270.951 | | E(DIHE)=2019.072 E(IMPR)=345.152 E(VDW )=535.229 E(ELEC)=-15102.768 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=57.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6007.187 E(kin)=3867.925 temperature=324.567 | | Etotal =-9875.111 grad(E)=28.197 E(BOND)=1363.356 E(ANGL)=1115.254 | | E(DIHE)=2060.467 E(IMPR)=200.001 E(VDW )=531.746 E(ELEC)=-15212.982 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=62.566 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5849.073 E(kin)=3931.381 temperature=329.892 | | Etotal =-9780.454 grad(E)=28.354 E(BOND)=1392.859 E(ANGL)=1157.976 | | E(DIHE)=2034.905 E(IMPR)=238.292 E(VDW )=515.215 E(ELEC)=-15185.462 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=59.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.843 E(kin)=44.035 temperature=3.695 | | Etotal =110.108 grad(E)=0.327 E(BOND)=37.457 E(ANGL)=40.450 | | E(DIHE)=12.033 E(IMPR)=30.708 E(VDW )=11.659 E(ELEC)=55.272 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=7.747 | | 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 503598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6143.381 E(kin)=3841.832 temperature=322.377 | | Etotal =-9985.213 grad(E)=28.154 E(BOND)=1330.691 E(ANGL)=1182.313 | | E(DIHE)=2026.256 E(IMPR)=207.986 E(VDW )=515.673 E(ELEC)=-15314.001 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=56.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6050.832 E(kin)=3889.474 temperature=326.375 | | Etotal =-9940.307 grad(E)=27.991 E(BOND)=1365.569 E(ANGL)=1150.193 | | E(DIHE)=2033.664 E(IMPR)=221.214 E(VDW )=504.515 E(ELEC)=-15282.122 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=58.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.175 E(kin)=33.151 temperature=2.782 | | Etotal =69.150 grad(E)=0.336 E(BOND)=28.845 E(ANGL)=26.280 | | E(DIHE)=11.522 E(IMPR)=10.041 E(VDW )=20.666 E(ELEC)=47.671 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=4.460 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5949.953 E(kin)=3910.428 temperature=328.134 | | Etotal =-9860.381 grad(E)=28.172 E(BOND)=1379.214 E(ANGL)=1154.084 | | E(DIHE)=2034.284 E(IMPR)=229.753 E(VDW )=509.865 E(ELEC)=-15233.792 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=59.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.473 E(kin)=44.250 temperature=3.713 | | Etotal =121.823 grad(E)=0.378 E(BOND)=36.107 E(ANGL)=34.330 | | E(DIHE)=11.796 E(IMPR)=24.389 E(VDW )=17.610 E(ELEC)=70.708 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6172.341 E(kin)=3838.512 temperature=322.099 | | Etotal =-10010.852 grad(E)=28.219 E(BOND)=1327.618 E(ANGL)=1156.519 | | E(DIHE)=2057.044 E(IMPR)=231.910 E(VDW )=517.514 E(ELEC)=-15361.920 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=56.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6134.929 E(kin)=3876.660 temperature=325.300 | | Etotal =-10011.590 grad(E)=27.817 E(BOND)=1365.247 E(ANGL)=1135.734 | | E(DIHE)=2045.169 E(IMPR)=207.971 E(VDW )=554.617 E(ELEC)=-15387.164 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=59.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.668 E(kin)=28.801 temperature=2.417 | | Etotal =36.405 grad(E)=0.294 E(BOND)=34.121 E(ANGL)=30.702 | | E(DIHE)=7.910 E(IMPR)=10.231 E(VDW )=33.070 E(ELEC)=36.258 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=9.430 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6011.612 E(kin)=3899.172 temperature=327.189 | | Etotal =-9910.784 grad(E)=28.054 E(BOND)=1374.558 E(ANGL)=1147.968 | | E(DIHE)=2037.912 E(IMPR)=222.492 E(VDW )=524.782 E(ELEC)=-15284.916 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=59.401 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.807 E(kin)=42.840 temperature=3.595 | | Etotal =124.164 grad(E)=0.390 E(BOND)=36.063 E(ANGL)=34.275 | | E(DIHE)=11.830 E(IMPR)=23.171 E(VDW )=31.880 E(ELEC)=94.861 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6139.869 E(kin)=3870.222 temperature=324.760 | | Etotal =-10010.091 grad(E)=28.137 E(BOND)=1349.175 E(ANGL)=1149.408 | | E(DIHE)=2037.544 E(IMPR)=210.269 E(VDW )=546.931 E(ELEC)=-15366.598 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=56.267 | | 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)=-6178.841 E(kin)=3870.124 temperature=324.752 | | Etotal =-10048.965 grad(E)=27.776 E(BOND)=1355.004 E(ANGL)=1131.250 | | E(DIHE)=2043.870 E(IMPR)=213.597 E(VDW )=553.172 E(ELEC)=-15412.932 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=59.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.863 E(kin)=31.730 temperature=2.663 | | Etotal =37.380 grad(E)=0.391 E(BOND)=29.429 E(ANGL)=28.689 | | E(DIHE)=12.381 E(IMPR)=8.700 E(VDW )=15.168 E(ELEC)=34.255 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=4.737 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6053.419 E(kin)=3891.910 temperature=326.580 | | Etotal =-9945.329 grad(E)=27.984 E(BOND)=1369.670 E(ANGL)=1143.788 | | E(DIHE)=2039.402 E(IMPR)=220.269 E(VDW )=531.880 E(ELEC)=-15316.920 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=59.433 | | 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)=148.816 E(kin)=42.265 temperature=3.547 | | Etotal =124.467 grad(E)=0.408 E(BOND)=35.548 E(ANGL)=33.752 | | E(DIHE)=12.245 E(IMPR)=20.890 E(VDW )=31.159 E(ELEC)=100.574 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=6.927 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.05968 0.05564 -0.00026 ang. mom. [amu A/ps] : 100642.53555 17884.58490 123122.14124 kin. ener. [Kcal/mol] : 1.59051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-6340.002 E(kin)=3576.574 temperature=300.119 | | Etotal =-9916.576 grad(E)=28.235 E(BOND)=1325.851 E(ANGL)=1184.012 | | E(DIHE)=2037.544 E(IMPR)=292.503 E(VDW )=546.931 E(ELEC)=-15366.598 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=56.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6714.338 E(kin)=3603.590 temperature=302.386 | | Etotal =-10317.928 grad(E)=27.147 E(BOND)=1283.575 E(ANGL)=1067.616 | | E(DIHE)=2053.497 E(IMPR)=226.239 E(VDW )=565.136 E(ELEC)=-15571.276 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=49.737 | | 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)=-6566.097 E(kin)=3621.833 temperature=303.917 | | Etotal =-10187.929 grad(E)=27.212 E(BOND)=1320.592 E(ANGL)=1101.620 | | E(DIHE)=2048.387 E(IMPR)=220.195 E(VDW )=566.788 E(ELEC)=-15512.258 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=58.781 | | 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 50 steps ----------------------- | E(kin)+E(total)=112.209 E(kin)=33.121 temperature=2.779 | | Etotal =100.917 grad(E)=0.385 E(BOND)=31.425 E(ANGL)=34.765 | | E(DIHE)=11.597 E(IMPR)=15.347 E(VDW )=46.374 E(ELEC)=102.925 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=7.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6866.236 E(kin)=3564.157 temperature=299.077 | | Etotal =-10430.393 grad(E)=26.966 E(BOND)=1292.032 E(ANGL)=1040.016 | | E(DIHE)=2022.482 E(IMPR)=196.411 E(VDW )=552.145 E(ELEC)=-15604.486 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=62.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6809.906 E(kin)=3592.885 temperature=301.488 | | Etotal =-10402.790 grad(E)=26.753 E(BOND)=1286.186 E(ANGL)=1059.203 | | E(DIHE)=2044.156 E(IMPR)=213.802 E(VDW )=548.997 E(ELEC)=-15620.820 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=57.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.764 E(kin)=27.321 temperature=2.293 | | Etotal =47.717 grad(E)=0.304 E(BOND)=23.524 E(ANGL)=23.282 | | E(DIHE)=10.211 E(IMPR)=11.352 E(VDW )=9.092 E(ELEC)=28.504 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=4.438 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6688.001 E(kin)=3607.359 temperature=302.702 | | Etotal =-10295.360 grad(E)=26.982 E(BOND)=1303.389 E(ANGL)=1080.412 | | E(DIHE)=2046.272 E(IMPR)=216.999 E(VDW )=557.893 E(ELEC)=-15566.539 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=58.110 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.008 E(kin)=33.633 temperature=2.822 | | Etotal =133.311 grad(E)=0.416 E(BOND)=32.656 E(ANGL)=36.402 | | E(DIHE)=11.129 E(IMPR)=13.871 E(VDW )=34.579 E(ELEC)=93.003 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=6.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6880.255 E(kin)=3582.174 temperature=300.589 | | Etotal =-10462.429 grad(E)=26.470 E(BOND)=1244.948 E(ANGL)=1068.576 | | E(DIHE)=2026.984 E(IMPR)=216.616 E(VDW )=581.009 E(ELEC)=-15661.802 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=57.689 | | 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)=-6864.108 E(kin)=3576.533 temperature=300.116 | | Etotal =-10440.641 grad(E)=26.665 E(BOND)=1277.765 E(ANGL)=1078.182 | | E(DIHE)=2022.338 E(IMPR)=203.129 E(VDW )=579.509 E(ELEC)=-15669.184 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=60.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.251 E(kin)=30.541 temperature=2.563 | | Etotal =33.255 grad(E)=0.383 E(BOND)=21.930 E(ANGL)=23.022 | | E(DIHE)=6.222 E(IMPR)=8.730 E(VDW )=16.868 E(ELEC)=20.879 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=6.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6746.704 E(kin)=3597.083 temperature=301.840 | | Etotal =-10343.787 grad(E)=26.876 E(BOND)=1294.848 E(ANGL)=1079.668 | | E(DIHE)=2038.294 E(IMPR)=212.375 E(VDW )=565.098 E(ELEC)=-15600.754 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=59.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.488 E(kin)=35.724 temperature=2.998 | | Etotal =130.027 grad(E)=0.432 E(BOND)=31.893 E(ANGL)=32.576 | | E(DIHE)=14.925 E(IMPR)=14.015 E(VDW )=31.557 E(ELEC)=90.846 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6830.446 E(kin)=3579.942 temperature=300.402 | | Etotal =-10410.388 grad(E)=26.565 E(BOND)=1301.955 E(ANGL)=1030.878 | | E(DIHE)=2012.046 E(IMPR)=200.235 E(VDW )=620.421 E(ELEC)=-15633.121 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=55.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6886.816 E(kin)=3568.838 temperature=299.470 | | Etotal =-10455.654 grad(E)=26.645 E(BOND)=1280.359 E(ANGL)=1060.561 | | E(DIHE)=2024.359 E(IMPR)=212.492 E(VDW )=599.866 E(ELEC)=-15696.739 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=57.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.028 E(kin)=29.095 temperature=2.441 | | Etotal =44.984 grad(E)=0.276 E(BOND)=20.470 E(ANGL)=24.335 | | E(DIHE)=8.319 E(IMPR)=8.005 E(VDW )=9.686 E(ELEC)=42.288 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=3.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6781.732 E(kin)=3590.022 temperature=301.248 | | Etotal =-10371.754 grad(E)=26.819 E(BOND)=1291.226 E(ANGL)=1074.892 | | E(DIHE)=2034.810 E(IMPR)=212.405 E(VDW )=573.790 E(ELEC)=-15624.750 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=58.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.200 E(kin)=36.310 temperature=3.047 | | Etotal =124.629 grad(E)=0.411 E(BOND)=30.116 E(ANGL)=31.818 | | E(DIHE)=14.859 E(IMPR)=12.780 E(VDW )=31.575 E(ELEC)=91.456 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=5.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.02791 -0.06785 0.01635 ang. mom. [amu A/ps] :-120004.47945 -22941.62520 40394.60395 kin. ener. [Kcal/mol] : 1.34974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-7111.062 E(kin)=3225.361 temperature=270.648 | | Etotal =-10336.423 grad(E)=26.758 E(BOND)=1278.897 E(ANGL)=1062.988 | | E(DIHE)=2012.046 E(IMPR)=265.148 E(VDW )=620.421 E(ELEC)=-15633.121 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=55.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7423.170 E(kin)=3245.201 temperature=272.313 | | Etotal =-10668.371 grad(E)=26.234 E(BOND)=1220.658 E(ANGL)=988.479 | | E(DIHE)=2022.902 E(IMPR)=202.480 E(VDW )=484.355 E(ELEC)=-15661.243 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=67.540 | | 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)=-7288.434 E(kin)=3316.306 temperature=278.279 | | Etotal =-10604.740 grad(E)=25.889 E(BOND)=1245.025 E(ANGL)=981.925 | | E(DIHE)=2024.296 E(IMPR)=211.227 E(VDW )=545.575 E(ELEC)=-15683.204 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=63.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.443 E(kin)=33.424 temperature=2.805 | | Etotal =103.777 grad(E)=0.401 E(BOND)=31.593 E(ANGL)=27.681 | | E(DIHE)=6.356 E(IMPR)=11.619 E(VDW )=36.958 E(ELEC)=57.943 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7503.107 E(kin)=3273.370 temperature=274.676 | | Etotal =-10776.477 grad(E)=25.558 E(BOND)=1193.508 E(ANGL)=928.964 | | E(DIHE)=2028.605 E(IMPR)=185.504 E(VDW )=685.401 E(ELEC)=-15874.410 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=70.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7454.708 E(kin)=3286.769 temperature=275.801 | | Etotal =-10741.477 grad(E)=25.595 E(BOND)=1231.249 E(ANGL)=970.778 | | E(DIHE)=2021.908 E(IMPR)=194.602 E(VDW )=593.834 E(ELEC)=-15821.449 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=62.236 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.451 E(kin)=23.600 temperature=1.980 | | Etotal =33.888 grad(E)=0.304 E(BOND)=27.690 E(ANGL)=21.731 | | E(DIHE)=7.992 E(IMPR)=9.092 E(VDW )=71.362 E(ELEC)=86.215 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=5.026 | | 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)=-7371.571 E(kin)=3301.538 temperature=277.040 | | Etotal =-10673.109 grad(E)=25.742 E(BOND)=1238.137 E(ANGL)=976.352 | | E(DIHE)=2023.102 E(IMPR)=202.915 E(VDW )=569.704 E(ELEC)=-15752.327 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=63.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.589 E(kin)=32.483 temperature=2.726 | | Etotal =103.118 grad(E)=0.385 E(BOND)=30.494 E(ANGL)=25.501 | | E(DIHE)=7.318 E(IMPR)=13.339 E(VDW )=61.737 E(ELEC)=100.862 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=4.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7540.920 E(kin)=3270.330 temperature=274.421 | | Etotal =-10811.250 grad(E)=25.503 E(BOND)=1215.583 E(ANGL)=948.721 | | E(DIHE)=2026.664 E(IMPR)=191.819 E(VDW )=685.088 E(ELEC)=-15946.949 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=58.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7533.468 E(kin)=3281.726 temperature=275.378 | | Etotal =-10815.194 grad(E)=25.478 E(BOND)=1221.685 E(ANGL)=946.256 | | E(DIHE)=2026.633 E(IMPR)=181.356 E(VDW )=668.653 E(ELEC)=-15930.668 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=63.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.503 E(kin)=21.315 temperature=1.789 | | Etotal =32.176 grad(E)=0.118 E(BOND)=25.484 E(ANGL)=19.890 | | E(DIHE)=7.217 E(IMPR)=6.551 E(VDW )=13.186 E(ELEC)=27.037 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=5.996 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7425.537 E(kin)=3294.934 temperature=276.486 | | Etotal =-10720.470 grad(E)=25.654 E(BOND)=1232.653 E(ANGL)=966.320 | | E(DIHE)=2024.279 E(IMPR)=195.728 E(VDW )=602.687 E(ELEC)=-15811.774 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=63.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.857 E(kin)=30.694 temperature=2.576 | | Etotal =109.180 grad(E)=0.345 E(BOND)=29.942 E(ANGL)=27.689 | | E(DIHE)=7.472 E(IMPR)=15.369 E(VDW )=69.099 E(ELEC)=118.717 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7576.772 E(kin)=3280.051 temperature=275.237 | | Etotal =-10856.823 grad(E)=25.422 E(BOND)=1189.902 E(ANGL)=934.506 | | E(DIHE)=2047.882 E(IMPR)=180.527 E(VDW )=747.741 E(ELEC)=-16020.242 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=56.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7556.572 E(kin)=3282.277 temperature=275.424 | | Etotal =-10838.849 grad(E)=25.405 E(BOND)=1224.801 E(ANGL)=946.367 | | E(DIHE)=2038.493 E(IMPR)=185.991 E(VDW )=677.589 E(ELEC)=-15974.890 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=55.893 | | 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)=20.102 E(kin)=24.278 temperature=2.037 | | Etotal =29.883 grad(E)=0.164 E(BOND)=30.371 E(ANGL)=19.942 | | E(DIHE)=8.644 E(IMPR)=7.664 E(VDW )=37.705 E(ELEC)=43.065 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7458.295 E(kin)=3291.770 temperature=276.220 | | Etotal =-10750.065 grad(E)=25.592 E(BOND)=1230.690 E(ANGL)=961.332 | | E(DIHE)=2027.833 E(IMPR)=193.294 E(VDW )=621.413 E(ELEC)=-15852.553 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=61.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.239 E(kin)=29.732 temperature=2.495 | | Etotal =108.586 grad(E)=0.328 E(BOND)=30.242 E(ANGL)=27.369 | | E(DIHE)=9.922 E(IMPR)=14.478 E(VDW )=70.628 E(ELEC)=126.581 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.01836 -0.03661 -0.00872 ang. mom. [amu A/ps] : 3425.99389-144110.58089 -95023.29210 kin. ener. [Kcal/mol] : 0.41892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-7749.975 E(kin)=3037.689 temperature=254.900 | | Etotal =-10787.663 grad(E)=25.699 E(BOND)=1170.551 E(ANGL)=965.587 | | E(DIHE)=2047.882 E(IMPR)=237.957 E(VDW )=747.741 E(ELEC)=-16020.242 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=56.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8166.524 E(kin)=3031.251 temperature=254.360 | | Etotal =-11197.774 grad(E)=24.473 E(BOND)=1121.523 E(ANGL)=900.086 | | E(DIHE)=2014.499 E(IMPR)=174.655 E(VDW )=706.720 E(ELEC)=-16177.331 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=54.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8010.252 E(kin)=3030.288 temperature=254.279 | | Etotal =-11040.540 grad(E)=24.884 E(BOND)=1176.483 E(ANGL)=904.228 | | E(DIHE)=2033.785 E(IMPR)=189.409 E(VDW )=670.704 E(ELEC)=-16075.691 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=54.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.477 E(kin)=30.117 temperature=2.527 | | Etotal =98.163 grad(E)=0.315 E(BOND)=37.399 E(ANGL)=25.797 | | E(DIHE)=13.040 E(IMPR)=9.869 E(VDW )=43.712 E(ELEC)=53.613 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8269.415 E(kin)=2951.154 temperature=247.639 | | Etotal =-11220.569 grad(E)=24.435 E(BOND)=1112.243 E(ANGL)=934.614 | | E(DIHE)=2008.563 E(IMPR)=187.652 E(VDW )=747.004 E(ELEC)=-16280.005 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=59.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8217.531 E(kin)=2989.990 temperature=250.897 | | Etotal =-11207.521 grad(E)=24.467 E(BOND)=1156.682 E(ANGL)=887.108 | | E(DIHE)=2022.449 E(IMPR)=178.604 E(VDW )=736.418 E(ELEC)=-16254.363 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=59.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.268 E(kin)=18.361 temperature=1.541 | | Etotal =31.345 grad(E)=0.170 E(BOND)=31.063 E(ANGL)=17.926 | | E(DIHE)=6.225 E(IMPR)=6.098 E(VDW )=16.471 E(ELEC)=41.094 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=5.091 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8113.892 E(kin)=3010.139 temperature=252.588 | | Etotal =-11124.031 grad(E)=24.675 E(BOND)=1166.583 E(ANGL)=895.668 | | E(DIHE)=2028.117 E(IMPR)=184.007 E(VDW )=703.561 E(ELEC)=-16165.027 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=56.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.018 E(kin)=32.064 temperature=2.691 | | Etotal =110.815 grad(E)=0.328 E(BOND)=35.775 E(ANGL)=23.805 | | E(DIHE)=11.684 E(IMPR)=9.822 E(VDW )=46.590 E(ELEC)=101.304 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8284.963 E(kin)=3013.148 temperature=252.841 | | Etotal =-11298.110 grad(E)=24.463 E(BOND)=1127.467 E(ANGL)=878.001 | | E(DIHE)=2038.445 E(IMPR)=184.861 E(VDW )=690.134 E(ELEC)=-16279.825 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=58.639 | | 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)=-8280.042 E(kin)=2982.925 temperature=250.305 | | Etotal =-11262.967 grad(E)=24.356 E(BOND)=1145.946 E(ANGL)=886.203 | | E(DIHE)=2029.417 E(IMPR)=179.596 E(VDW )=718.752 E(ELEC)=-16285.975 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=58.128 | | 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)=21.080 E(kin)=23.893 temperature=2.005 | | Etotal =29.658 grad(E)=0.169 E(BOND)=23.434 E(ANGL)=18.211 | | E(DIHE)=6.770 E(IMPR)=8.733 E(VDW )=21.358 E(ELEC)=21.303 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=3.818 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8169.275 E(kin)=3001.068 temperature=251.827 | | Etotal =-11170.343 grad(E)=24.569 E(BOND)=1159.704 E(ANGL)=892.513 | | E(DIHE)=2028.550 E(IMPR)=182.537 E(VDW )=708.625 E(ELEC)=-16205.343 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=57.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.117 E(kin)=32.253 temperature=2.706 | | Etotal =113.002 grad(E)=0.322 E(BOND)=33.629 E(ANGL)=22.544 | | E(DIHE)=10.328 E(IMPR)=9.699 E(VDW )=40.625 E(ELEC)=101.211 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=4.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8341.250 E(kin)=2993.643 temperature=251.204 | | Etotal =-11334.893 grad(E)=24.155 E(BOND)=1126.192 E(ANGL)=875.265 | | E(DIHE)=2007.700 E(IMPR)=184.345 E(VDW )=734.408 E(ELEC)=-16320.085 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=52.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8323.956 E(kin)=2985.561 temperature=250.526 | | Etotal =-11309.516 grad(E)=24.199 E(BOND)=1145.479 E(ANGL)=863.857 | | E(DIHE)=2018.605 E(IMPR)=181.790 E(VDW )=713.583 E(ELEC)=-16296.284 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=57.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.067 E(kin)=20.502 temperature=1.720 | | Etotal =19.963 grad(E)=0.211 E(BOND)=22.191 E(ANGL)=14.404 | | E(DIHE)=11.033 E(IMPR)=7.296 E(VDW )=26.714 E(ELEC)=28.885 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.564 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8207.945 E(kin)=2997.191 temperature=251.502 | | Etotal =-11205.136 grad(E)=24.476 E(BOND)=1156.148 E(ANGL)=885.349 | | E(DIHE)=2026.064 E(IMPR)=182.350 E(VDW )=709.864 E(ELEC)=-16228.078 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=57.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.922 E(kin)=30.502 temperature=2.559 | | Etotal =115.362 grad(E)=0.339 E(BOND)=31.768 E(ANGL)=24.228 | | E(DIHE)=11.357 E(IMPR)=9.163 E(VDW )=37.694 E(ELEC)=97.170 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.00829 0.00167 -0.00127 ang. mom. [amu A/ps] : 134406.11677 14600.50997 -67666.13180 kin. ener. [Kcal/mol] : 0.01748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-8573.387 E(kin)=2690.436 temperature=225.761 | | Etotal =-11263.823 grad(E)=24.712 E(BOND)=1109.008 E(ANGL)=906.801 | | E(DIHE)=2007.700 E(IMPR)=241.062 E(VDW )=734.408 E(ELEC)=-16320.085 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=52.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8874.380 E(kin)=2708.076 temperature=227.241 | | Etotal =-11582.457 grad(E)=23.925 E(BOND)=1112.540 E(ANGL)=832.894 | | E(DIHE)=2033.199 E(IMPR)=159.117 E(VDW )=762.650 E(ELEC)=-16548.864 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=63.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8754.720 E(kin)=2718.780 temperature=228.139 | | Etotal =-11473.501 grad(E)=23.998 E(BOND)=1116.095 E(ANGL)=854.162 | | E(DIHE)=2023.792 E(IMPR)=173.329 E(VDW )=711.644 E(ELEC)=-16411.682 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=53.225 | | 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)=89.347 E(kin)=21.170 temperature=1.776 | | Etotal =78.147 grad(E)=0.313 E(BOND)=16.888 E(ANGL)=22.981 | | E(DIHE)=8.854 E(IMPR)=10.091 E(VDW )=35.596 E(ELEC)=79.779 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=4.540 | | 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 518196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8989.518 E(kin)=2704.539 temperature=226.944 | | Etotal =-11694.058 grad(E)=23.613 E(BOND)=1075.800 E(ANGL)=838.931 | | E(DIHE)=2014.574 E(IMPR)=163.857 E(VDW )=856.376 E(ELEC)=-16705.115 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=54.826 | | 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)=-8929.858 E(kin)=2695.597 temperature=226.194 | | Etotal =-11625.455 grad(E)=23.587 E(BOND)=1101.849 E(ANGL)=821.717 | | E(DIHE)=2030.306 E(IMPR)=166.912 E(VDW )=809.429 E(ELEC)=-16617.095 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=56.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.223 E(kin)=20.271 temperature=1.701 | | Etotal =41.918 grad(E)=0.228 E(BOND)=18.388 E(ANGL)=21.942 | | E(DIHE)=13.265 E(IMPR)=6.001 E(VDW )=36.070 E(ELEC)=49.739 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8842.289 E(kin)=2707.188 temperature=227.167 | | Etotal =-11549.478 grad(E)=23.793 E(BOND)=1108.972 E(ANGL)=837.940 | | E(DIHE)=2027.049 E(IMPR)=170.120 E(VDW )=760.537 E(ELEC)=-16514.389 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=55.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.659 E(kin)=23.747 temperature=1.993 | | Etotal =98.512 grad(E)=0.343 E(BOND)=19.036 E(ANGL)=27.712 | | E(DIHE)=11.738 E(IMPR)=8.900 E(VDW )=60.618 E(ELEC)=122.344 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9041.452 E(kin)=2699.172 temperature=226.494 | | Etotal =-11740.624 grad(E)=23.241 E(BOND)=1053.726 E(ANGL)=797.056 | | E(DIHE)=2015.509 E(IMPR)=166.468 E(VDW )=820.705 E(ELEC)=-16659.812 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=58.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9039.568 E(kin)=2687.124 temperature=225.483 | | Etotal =-11726.691 grad(E)=23.340 E(BOND)=1091.748 E(ANGL)=810.857 | | E(DIHE)=2011.451 E(IMPR)=164.353 E(VDW )=857.006 E(ELEC)=-16730.588 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=62.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.705 E(kin)=21.115 temperature=1.772 | | Etotal =24.219 grad(E)=0.203 E(BOND)=20.258 E(ANGL)=15.587 | | E(DIHE)=4.649 E(IMPR)=9.660 E(VDW )=14.909 E(ELEC)=28.560 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8908.049 E(kin)=2700.500 temperature=226.606 | | Etotal =-11608.549 grad(E)=23.642 E(BOND)=1103.231 E(ANGL)=828.912 | | E(DIHE)=2021.850 E(IMPR)=168.198 E(VDW )=792.693 E(ELEC)=-16586.455 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=57.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.212 E(kin)=24.780 temperature=2.079 | | Etotal =116.808 grad(E)=0.371 E(BOND)=21.079 E(ANGL)=27.494 | | E(DIHE)=12.375 E(IMPR)=9.555 E(VDW )=67.763 E(ELEC)=143.658 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9007.309 E(kin)=2683.374 temperature=225.168 | | Etotal =-11690.683 grad(E)=23.322 E(BOND)=1058.844 E(ANGL)=788.459 | | E(DIHE)=2028.865 E(IMPR)=168.448 E(VDW )=860.250 E(ELEC)=-16661.400 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=59.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9017.838 E(kin)=2676.882 temperature=224.624 | | Etotal =-11694.720 grad(E)=23.349 E(BOND)=1090.279 E(ANGL)=803.197 | | E(DIHE)=2023.977 E(IMPR)=166.294 E(VDW )=834.708 E(ELEC)=-16674.087 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=54.319 | | 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)=18.134 E(kin)=18.029 temperature=1.513 | | Etotal =23.257 grad(E)=0.218 E(BOND)=21.431 E(ANGL)=17.031 | | E(DIHE)=6.933 E(IMPR)=6.466 E(VDW )=30.198 E(ELEC)=27.463 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8935.496 E(kin)=2694.596 temperature=226.110 | | Etotal =-11630.092 grad(E)=23.569 E(BOND)=1099.993 E(ANGL)=822.483 | | E(DIHE)=2022.381 E(IMPR)=167.722 E(VDW )=803.197 E(ELEC)=-16608.363 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=56.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.713 E(kin)=25.424 temperature=2.133 | | Etotal =108.446 grad(E)=0.362 E(BOND)=21.898 E(ANGL)=27.631 | | E(DIHE)=11.301 E(IMPR)=8.922 E(VDW )=63.268 E(ELEC)=130.793 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.01094 0.00746 0.05183 ang. mom. [amu A/ps] : -26558.16379 57204.42493 17642.00947 kin. ener. [Kcal/mol] : 0.68349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-9313.155 E(kin)=2350.714 temperature=197.254 | | Etotal =-11663.868 grad(E)=23.484 E(BOND)=1042.932 E(ANGL)=817.179 | | E(DIHE)=2028.865 E(IMPR)=182.455 E(VDW )=860.250 E(ELEC)=-16661.400 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=59.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9629.843 E(kin)=2377.336 temperature=199.488 | | Etotal =-12007.179 grad(E)=22.452 E(BOND)=1025.844 E(ANGL)=730.860 | | E(DIHE)=2027.943 E(IMPR)=159.166 E(VDW )=877.305 E(ELEC)=-16890.257 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=52.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9510.396 E(kin)=2422.387 temperature=203.268 | | Etotal =-11932.783 grad(E)=22.645 E(BOND)=1044.349 E(ANGL)=751.112 | | E(DIHE)=2024.307 E(IMPR)=160.463 E(VDW )=822.664 E(ELEC)=-16794.413 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=53.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.549 E(kin)=29.969 temperature=2.515 | | Etotal =93.863 grad(E)=0.294 E(BOND)=21.927 E(ANGL)=18.450 | | E(DIHE)=7.581 E(IMPR)=7.482 E(VDW )=22.155 E(ELEC)=69.798 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9692.056 E(kin)=2389.600 temperature=200.517 | | Etotal =-12081.656 grad(E)=22.208 E(BOND)=1015.056 E(ANGL)=760.133 | | E(DIHE)=2017.046 E(IMPR)=156.001 E(VDW )=864.014 E(ELEC)=-16954.873 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=56.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9673.969 E(kin)=2391.281 temperature=200.658 | | Etotal =-12065.249 grad(E)=22.284 E(BOND)=1030.455 E(ANGL)=737.275 | | E(DIHE)=2023.172 E(IMPR)=154.850 E(VDW )=912.807 E(ELEC)=-16991.055 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=60.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.865 E(kin)=24.254 temperature=2.035 | | Etotal =32.116 grad(E)=0.221 E(BOND)=20.095 E(ANGL)=15.572 | | E(DIHE)=6.214 E(IMPR)=7.947 E(VDW )=22.818 E(ELEC)=34.548 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=4.212 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9592.182 E(kin)=2406.834 temperature=201.963 | | Etotal =-11999.016 grad(E)=22.465 E(BOND)=1037.402 E(ANGL)=744.193 | | E(DIHE)=2023.739 E(IMPR)=157.657 E(VDW )=867.735 E(ELEC)=-16892.734 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=57.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.880 E(kin)=31.386 temperature=2.634 | | Etotal =96.476 grad(E)=0.317 E(BOND)=22.149 E(ANGL)=18.420 | | E(DIHE)=6.955 E(IMPR)=8.213 E(VDW )=50.371 E(ELEC)=112.693 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=6.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9665.301 E(kin)=2392.971 temperature=200.800 | | Etotal =-12058.272 grad(E)=22.308 E(BOND)=1003.989 E(ANGL)=763.110 | | E(DIHE)=2026.067 E(IMPR)=159.858 E(VDW )=863.051 E(ELEC)=-16932.345 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=56.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9690.322 E(kin)=2380.460 temperature=199.750 | | Etotal =-12070.782 grad(E)=22.190 E(BOND)=1026.986 E(ANGL)=734.988 | | E(DIHE)=2027.091 E(IMPR)=153.431 E(VDW )=867.079 E(ELEC)=-16942.337 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=57.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.300 E(kin)=17.290 temperature=1.451 | | Etotal =21.347 grad(E)=0.149 E(BOND)=22.276 E(ANGL)=13.613 | | E(DIHE)=4.833 E(IMPR)=5.442 E(VDW )=7.473 E(ELEC)=18.201 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=5.267 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9624.896 E(kin)=2398.042 temperature=201.226 | | Etotal =-12022.938 grad(E)=22.373 E(BOND)=1033.930 E(ANGL)=741.125 | | E(DIHE)=2024.857 E(IMPR)=156.248 E(VDW )=867.517 E(ELEC)=-16909.269 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=57.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.099 E(kin)=30.182 temperature=2.533 | | Etotal =86.611 grad(E)=0.302 E(BOND)=22.728 E(ANGL)=17.516 | | E(DIHE)=6.521 E(IMPR)=7.668 E(VDW )=41.354 E(ELEC)=95.518 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=6.192 | | 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 524368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9730.488 E(kin)=2379.922 temperature=199.705 | | Etotal =-12110.410 grad(E)=22.244 E(BOND)=1010.999 E(ANGL)=766.286 | | E(DIHE)=2009.867 E(IMPR)=162.637 E(VDW )=865.580 E(ELEC)=-16986.272 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=54.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9685.894 E(kin)=2391.604 temperature=200.685 | | Etotal =-12077.498 grad(E)=22.169 E(BOND)=1025.422 E(ANGL)=740.138 | | E(DIHE)=2023.495 E(IMPR)=152.858 E(VDW )=893.863 E(ELEC)=-16975.906 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=55.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.014 E(kin)=14.599 temperature=1.225 | | Etotal =26.624 grad(E)=0.141 E(BOND)=18.792 E(ANGL)=13.578 | | E(DIHE)=6.513 E(IMPR)=6.674 E(VDW )=16.404 E(ELEC)=22.317 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=4.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9640.145 E(kin)=2396.433 temperature=201.091 | | Etotal =-12036.578 grad(E)=22.322 E(BOND)=1031.803 E(ANGL)=740.878 | | E(DIHE)=2024.516 E(IMPR)=155.401 E(VDW )=874.103 E(ELEC)=-16925.928 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=56.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.373 E(kin)=27.281 temperature=2.289 | | Etotal =79.759 grad(E)=0.284 E(BOND)=22.119 E(ANGL)=16.625 | | E(DIHE)=6.546 E(IMPR)=7.576 E(VDW )=38.471 E(ELEC)=88.317 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=5.780 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.05195 0.00484 -0.00685 ang. mom. [amu A/ps] :-104530.14688 -86672.40811 84193.82243 kin. ener. [Kcal/mol] : 0.66160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-9996.558 E(kin)=2092.760 temperature=175.609 | | Etotal =-12089.318 grad(E)=22.343 E(BOND)=995.409 E(ANGL)=795.450 | | E(DIHE)=2009.867 E(IMPR)=170.155 E(VDW )=865.580 E(ELEC)=-16986.272 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=54.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10293.292 E(kin)=2093.818 temperature=175.697 | | Etotal =-12387.110 grad(E)=21.301 E(BOND)=963.763 E(ANGL)=708.309 | | E(DIHE)=2022.124 E(IMPR)=151.256 E(VDW )=851.143 E(ELEC)=-17145.679 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=57.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10175.569 E(kin)=2121.736 temperature=178.040 | | Etotal =-12297.306 grad(E)=21.274 E(BOND)=983.163 E(ANGL)=699.158 | | E(DIHE)=2012.979 E(IMPR)=151.878 E(VDW )=856.762 E(ELEC)=-17064.152 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=56.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.250 E(kin)=20.135 temperature=1.690 | | Etotal =85.023 grad(E)=0.321 E(BOND)=17.663 E(ANGL)=28.915 | | E(DIHE)=3.457 E(IMPR)=7.413 E(VDW )=17.203 E(ELEC)=61.223 | | E(HARM)=0.000 E(CDIH)=1.903 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 | ------------------------------------------------------------------------------- NBONDS: found 525580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10353.318 E(kin)=2095.329 temperature=175.824 | | Etotal =-12448.648 grad(E)=20.864 E(BOND)=960.507 E(ANGL)=689.546 | | E(DIHE)=2018.645 E(IMPR)=132.069 E(VDW )=931.115 E(ELEC)=-17246.431 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=59.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10338.691 E(kin)=2092.646 temperature=175.599 | | Etotal =-12431.337 grad(E)=20.871 E(BOND)=959.115 E(ANGL)=673.615 | | E(DIHE)=2019.344 E(IMPR)=146.518 E(VDW )=883.456 E(ELEC)=-17175.047 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=56.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.742 E(kin)=13.523 temperature=1.135 | | Etotal =17.987 grad(E)=0.225 E(BOND)=19.618 E(ANGL)=11.794 | | E(DIHE)=5.300 E(IMPR)=6.616 E(VDW )=29.905 E(ELEC)=29.621 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10257.130 E(kin)=2107.191 temperature=176.820 | | Etotal =-12364.321 grad(E)=21.073 E(BOND)=971.139 E(ANGL)=686.387 | | E(DIHE)=2016.161 E(IMPR)=149.198 E(VDW )=870.109 E(ELEC)=-17119.599 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=56.485 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.517 E(kin)=22.488 temperature=1.887 | | Etotal =90.925 grad(E)=0.343 E(BOND)=22.204 E(ANGL)=25.509 | | E(DIHE)=5.491 E(IMPR)=7.519 E(VDW )=27.808 E(ELEC)=73.398 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=4.537 | | 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 526368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10436.839 E(kin)=2074.442 temperature=174.071 | | Etotal =-12511.280 grad(E)=20.665 E(BOND)=947.800 E(ANGL)=661.368 | | E(DIHE)=2020.084 E(IMPR)=149.227 E(VDW )=966.151 E(ELEC)=-17324.599 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=57.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10397.282 E(kin)=2095.125 temperature=175.807 | | Etotal =-12492.407 grad(E)=20.754 E(BOND)=959.812 E(ANGL)=663.315 | | E(DIHE)=2020.948 E(IMPR)=144.380 E(VDW )=949.321 E(ELEC)=-17294.807 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=58.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.840 E(kin)=17.710 temperature=1.486 | | Etotal =31.588 grad(E)=0.258 E(BOND)=17.160 E(ANGL)=13.369 | | E(DIHE)=3.144 E(IMPR)=5.718 E(VDW )=16.232 E(ELEC)=36.751 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=1.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10303.847 E(kin)=2103.169 temperature=176.482 | | Etotal =-12407.017 grad(E)=20.966 E(BOND)=967.364 E(ANGL)=678.696 | | E(DIHE)=2017.757 E(IMPR)=147.592 E(VDW )=896.513 E(ELEC)=-17178.002 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=57.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.396 E(kin)=21.772 temperature=1.827 | | Etotal =97.416 grad(E)=0.351 E(BOND)=21.338 E(ANGL)=24.732 | | E(DIHE)=5.337 E(IMPR)=7.332 E(VDW )=44.695 E(ELEC)=104.228 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10458.292 E(kin)=2083.350 temperature=174.819 | | Etotal =-12541.642 grad(E)=20.318 E(BOND)=934.505 E(ANGL)=653.550 | | E(DIHE)=2023.801 E(IMPR)=151.876 E(VDW )=942.742 E(ELEC)=-17305.338 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=54.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10435.139 E(kin)=2088.105 temperature=175.218 | | Etotal =-12523.244 grad(E)=20.641 E(BOND)=954.657 E(ANGL)=662.250 | | E(DIHE)=2029.924 E(IMPR)=137.748 E(VDW )=963.583 E(ELEC)=-17331.683 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=55.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.475 E(kin)=15.237 temperature=1.279 | | Etotal =21.719 grad(E)=0.161 E(BOND)=14.719 E(ANGL)=12.380 | | E(DIHE)=3.767 E(IMPR)=7.087 E(VDW )=12.665 E(ELEC)=21.225 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10336.670 E(kin)=2099.403 temperature=176.166 | | Etotal =-12436.073 grad(E)=20.885 E(BOND)=964.187 E(ANGL)=674.584 | | E(DIHE)=2020.799 E(IMPR)=145.131 E(VDW )=913.281 E(ELEC)=-17216.422 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=56.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.500 E(kin)=21.357 temperature=1.792 | | Etotal =98.834 grad(E)=0.345 E(BOND)=20.638 E(ANGL)=23.405 | | E(DIHE)=7.257 E(IMPR)=8.429 E(VDW )=48.804 E(ELEC)=112.644 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : -0.01665 0.00736 0.00228 ang. mom. [amu A/ps] : -54345.67636 17031.41824 -70234.49186 kin. ener. [Kcal/mol] : 0.08037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-10742.958 E(kin)=1772.880 temperature=148.767 | | Etotal =-12515.837 grad(E)=20.489 E(BOND)=926.969 E(ANGL)=679.075 | | E(DIHE)=2023.801 E(IMPR)=159.692 E(VDW )=942.742 E(ELEC)=-17305.338 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=54.485 | | 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 529104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11017.200 E(kin)=1792.518 temperature=150.415 | | Etotal =-12809.717 grad(E)=19.329 E(BOND)=870.887 E(ANGL)=589.810 | | E(DIHE)=2030.568 E(IMPR)=137.565 E(VDW )=980.799 E(ELEC)=-17488.099 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=63.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10911.130 E(kin)=1821.139 temperature=152.816 | | Etotal =-12732.269 grad(E)=19.700 E(BOND)=900.724 E(ANGL)=621.056 | | E(DIHE)=2026.674 E(IMPR)=133.527 E(VDW )=966.870 E(ELEC)=-17440.386 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=54.672 | | 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)=84.774 E(kin)=22.434 temperature=1.883 | | Etotal =71.635 grad(E)=0.252 E(BOND)=20.236 E(ANGL)=19.701 | | E(DIHE)=4.973 E(IMPR)=8.652 E(VDW )=20.265 E(ELEC)=60.540 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=4.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11068.058 E(kin)=1779.686 temperature=149.338 | | Etotal =-12847.744 grad(E)=19.343 E(BOND)=897.269 E(ANGL)=610.412 | | E(DIHE)=2023.090 E(IMPR)=123.572 E(VDW )=1020.903 E(ELEC)=-17582.099 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=54.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11031.494 E(kin)=1793.692 temperature=150.513 | | Etotal =-12825.187 grad(E)=19.382 E(BOND)=894.109 E(ANGL)=591.733 | | E(DIHE)=2026.177 E(IMPR)=128.655 E(VDW )=1018.697 E(ELEC)=-17547.481 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=57.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.303 E(kin)=17.254 temperature=1.448 | | Etotal =27.025 grad(E)=0.177 E(BOND)=12.325 E(ANGL)=9.992 | | E(DIHE)=4.303 E(IMPR)=4.921 E(VDW )=13.973 E(ELEC)=21.547 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10971.312 E(kin)=1807.416 temperature=151.665 | | Etotal =-12778.728 grad(E)=19.541 E(BOND)=897.416 E(ANGL)=606.394 | | E(DIHE)=2026.425 E(IMPR)=131.091 E(VDW )=992.783 E(ELEC)=-17493.934 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=55.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.032 E(kin)=24.266 temperature=2.036 | | Etotal =71.340 grad(E)=0.270 E(BOND)=17.077 E(ANGL)=21.423 | | E(DIHE)=4.657 E(IMPR)=7.448 E(VDW )=31.217 E(ELEC)=70.228 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=4.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11061.777 E(kin)=1787.504 temperature=149.994 | | Etotal =-12849.281 grad(E)=19.326 E(BOND)=876.729 E(ANGL)=624.033 | | E(DIHE)=2017.892 E(IMPR)=137.480 E(VDW )=990.182 E(ELEC)=-17552.375 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=52.138 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11090.899 E(kin)=1787.096 temperature=149.960 | | Etotal =-12877.995 grad(E)=19.226 E(BOND)=890.627 E(ANGL)=600.569 | | E(DIHE)=2019.097 E(IMPR)=125.570 E(VDW )=997.430 E(ELEC)=-17567.774 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=52.385 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.919 E(kin)=19.437 temperature=1.631 | | Etotal =26.046 grad(E)=0.144 E(BOND)=17.343 E(ANGL)=10.306 | | E(DIHE)=4.473 E(IMPR)=7.042 E(VDW )=8.231 E(ELEC)=22.676 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=2.567 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11011.175 E(kin)=1800.642 temperature=151.096 | | Etotal =-12811.817 grad(E)=19.436 E(BOND)=895.153 E(ANGL)=604.453 | | E(DIHE)=2023.983 E(IMPR)=129.251 E(VDW )=994.332 E(ELEC)=-17518.547 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=54.789 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.728 E(kin)=24.703 temperature=2.073 | | Etotal =76.216 grad(E)=0.278 E(BOND)=17.462 E(ANGL)=18.679 | | E(DIHE)=5.750 E(IMPR)=7.764 E(VDW )=26.020 E(ELEC)=68.345 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=4.060 | | 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 530997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11083.498 E(kin)=1760.134 temperature=147.697 | | Etotal =-12843.631 grad(E)=19.386 E(BOND)=887.077 E(ANGL)=610.955 | | E(DIHE)=2017.479 E(IMPR)=133.285 E(VDW )=1072.385 E(ELEC)=-17633.245 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=62.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11074.802 E(kin)=1789.673 temperature=150.176 | | Etotal =-12864.475 grad(E)=19.265 E(BOND)=888.436 E(ANGL)=600.650 | | E(DIHE)=2017.139 E(IMPR)=125.689 E(VDW )=1009.484 E(ELEC)=-17563.606 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=52.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.241 E(kin)=15.943 temperature=1.338 | | Etotal =16.830 grad(E)=0.156 E(BOND)=13.339 E(ANGL)=10.771 | | E(DIHE)=4.993 E(IMPR)=6.425 E(VDW )=29.261 E(ELEC)=35.103 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11027.081 E(kin)=1797.900 temperature=150.866 | | Etotal =-12824.981 grad(E)=19.393 E(BOND)=893.474 E(ANGL)=603.502 | | E(DIHE)=2022.272 E(IMPR)=128.360 E(VDW )=998.120 E(ELEC)=-17529.812 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=54.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.391 E(kin)=23.319 temperature=1.957 | | Etotal =70.337 grad(E)=0.264 E(BOND)=16.782 E(ANGL)=17.129 | | E(DIHE)=6.310 E(IMPR)=7.610 E(VDW )=27.656 E(ELEC)=64.746 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=4.268 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.01751 -0.02907 0.00122 ang. mom. [amu A/ps] : -91116.19295 -9708.81645 -61449.20432 kin. ener. [Kcal/mol] : 0.27544 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-11330.917 E(kin)=1484.173 temperature=124.541 | | Etotal =-12815.090 grad(E)=19.594 E(BOND)=887.077 E(ANGL)=634.818 | | E(DIHE)=2017.479 E(IMPR)=137.963 E(VDW )=1072.385 E(ELEC)=-17633.245 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=62.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11679.133 E(kin)=1508.231 temperature=126.559 | | Etotal =-13187.364 grad(E)=18.025 E(BOND)=822.809 E(ANGL)=535.456 | | E(DIHE)=2016.167 E(IMPR)=119.868 E(VDW )=1021.727 E(ELEC)=-17758.750 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=52.584 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11551.358 E(kin)=1532.535 temperature=128.599 | | Etotal =-13083.893 grad(E)=18.291 E(BOND)=838.569 E(ANGL)=562.936 | | E(DIHE)=2012.906 E(IMPR)=116.904 E(VDW )=1007.073 E(ELEC)=-17680.190 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=52.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.207 E(kin)=28.405 temperature=2.384 | | Etotal =87.159 grad(E)=0.425 E(BOND)=20.030 E(ANGL)=16.009 | | E(DIHE)=4.737 E(IMPR)=5.086 E(VDW )=31.261 E(ELEC)=40.874 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11754.999 E(kin)=1500.928 temperature=125.947 | | Etotal =-13255.928 grad(E)=17.379 E(BOND)=808.292 E(ANGL)=531.781 | | E(DIHE)=2021.110 E(IMPR)=116.292 E(VDW )=1065.649 E(ELEC)=-17858.102 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=54.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11721.556 E(kin)=1498.231 temperature=125.720 | | Etotal =-13219.787 grad(E)=17.820 E(BOND)=828.741 E(ANGL)=535.448 | | E(DIHE)=2018.903 E(IMPR)=109.272 E(VDW )=1061.943 E(ELEC)=-17830.508 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=52.694 | | 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)=21.603 E(kin)=11.083 temperature=0.930 | | Etotal =22.725 grad(E)=0.174 E(BOND)=12.308 E(ANGL)=10.042 | | E(DIHE)=3.658 E(IMPR)=4.882 E(VDW )=14.719 E(ELEC)=28.492 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11636.457 E(kin)=1515.383 temperature=127.159 | | Etotal =-13151.840 grad(E)=18.055 E(BOND)=833.655 E(ANGL)=549.192 | | E(DIHE)=2015.905 E(IMPR)=113.088 E(VDW )=1034.508 E(ELEC)=-17755.349 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=52.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.059 E(kin)=27.551 temperature=2.312 | | Etotal =93.131 grad(E)=0.401 E(BOND)=17.335 E(ANGL)=19.170 | | E(DIHE)=5.187 E(IMPR)=6.278 E(VDW )=36.737 E(ELEC)=83.007 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=3.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11738.838 E(kin)=1488.879 temperature=124.935 | | Etotal =-13227.717 grad(E)=17.727 E(BOND)=826.911 E(ANGL)=527.701 | | E(DIHE)=2028.514 E(IMPR)=109.877 E(VDW )=1107.986 E(ELEC)=-17890.928 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=57.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11747.786 E(kin)=1487.677 temperature=124.835 | | Etotal =-13235.463 grad(E)=17.758 E(BOND)=827.246 E(ANGL)=524.439 | | E(DIHE)=2026.558 E(IMPR)=113.312 E(VDW )=1103.742 E(ELEC)=-17891.350 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=55.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.281 E(kin)=10.209 temperature=0.857 | | Etotal =10.770 grad(E)=0.169 E(BOND)=11.161 E(ANGL)=12.761 | | E(DIHE)=2.993 E(IMPR)=4.474 E(VDW )=18.868 E(ELEC)=15.570 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11673.567 E(kin)=1506.148 temperature=126.385 | | Etotal =-13179.714 grad(E)=17.956 E(BOND)=831.519 E(ANGL)=540.941 | | E(DIHE)=2019.456 E(IMPR)=113.163 E(VDW )=1057.586 E(ELEC)=-17800.682 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=53.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.927 E(kin)=26.671 temperature=2.238 | | Etotal =85.877 grad(E)=0.369 E(BOND)=15.842 E(ANGL)=20.867 | | E(DIHE)=6.793 E(IMPR)=5.741 E(VDW )=45.647 E(ELEC)=93.726 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=3.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11724.875 E(kin)=1489.894 temperature=125.021 | | Etotal =-13214.769 grad(E)=17.809 E(BOND)=830.658 E(ANGL)=537.365 | | E(DIHE)=2025.020 E(IMPR)=112.053 E(VDW )=1047.030 E(ELEC)=-17827.023 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=54.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11729.348 E(kin)=1488.052 temperature=124.866 | | Etotal =-13217.399 grad(E)=17.811 E(BOND)=829.446 E(ANGL)=534.465 | | E(DIHE)=2025.084 E(IMPR)=110.760 E(VDW )=1092.370 E(ELEC)=-17867.831 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=53.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.957 E(kin)=8.515 temperature=0.715 | | Etotal =8.148 grad(E)=0.094 E(BOND)=10.674 E(ANGL)=8.532 | | E(DIHE)=3.351 E(IMPR)=5.115 E(VDW )=15.851 E(ELEC)=16.778 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=2.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11687.512 E(kin)=1501.624 temperature=126.005 | | Etotal =-13189.136 grad(E)=17.920 E(BOND)=831.001 E(ANGL)=539.322 | | E(DIHE)=2020.863 E(IMPR)=112.562 E(VDW )=1066.282 E(ELEC)=-17817.470 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=53.645 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.720 E(kin)=24.760 temperature=2.078 | | Etotal =76.250 grad(E)=0.329 E(BOND)=14.749 E(ANGL)=18.779 | | E(DIHE)=6.584 E(IMPR)=5.687 E(VDW )=43.039 E(ELEC)=86.627 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=3.068 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.00335 -0.00436 -0.00108 ang. mom. [amu A/ps] : -33553.96618 10427.65840 -22104.47978 kin. ener. [Kcal/mol] : 0.00750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-12022.020 E(kin)=1174.570 temperature=98.561 | | Etotal =-13196.590 grad(E)=17.927 E(BOND)=830.658 E(ANGL)=555.545 | | E(DIHE)=2025.020 E(IMPR)=112.053 E(VDW )=1047.030 E(ELEC)=-17827.023 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=54.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12339.658 E(kin)=1207.145 temperature=101.295 | | Etotal =-13546.803 grad(E)=15.986 E(BOND)=746.704 E(ANGL)=449.523 | | E(DIHE)=2036.281 E(IMPR)=99.069 E(VDW )=1084.429 E(ELEC)=-18017.444 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=50.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12219.278 E(kin)=1230.890 temperature=103.287 | | Etotal =-13450.168 grad(E)=16.283 E(BOND)=765.888 E(ANGL)=471.767 | | E(DIHE)=2034.354 E(IMPR)=98.126 E(VDW )=1047.337 E(ELEC)=-17924.485 | | E(HARM)=0.000 E(CDIH)=4.430 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)=97.563 E(kin)=23.118 temperature=1.940 | | Etotal =82.687 grad(E)=0.423 E(BOND)=19.251 E(ANGL)=20.816 | | E(DIHE)=5.212 E(IMPR)=3.990 E(VDW )=15.683 E(ELEC)=64.333 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12380.801 E(kin)=1207.417 temperature=101.317 | | Etotal =-13588.218 grad(E)=15.578 E(BOND)=749.981 E(ANGL)=449.855 | | E(DIHE)=2035.458 E(IMPR)=98.362 E(VDW )=1129.409 E(ELEC)=-18106.350 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=49.961 | | 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)=-12360.049 E(kin)=1196.359 temperature=100.389 | | Etotal =-13556.407 grad(E)=15.866 E(BOND)=754.875 E(ANGL)=452.822 | | E(DIHE)=2036.395 E(IMPR)=97.004 E(VDW )=1116.371 E(ELEC)=-18067.796 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=49.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.633 E(kin)=11.742 temperature=0.985 | | Etotal =15.707 grad(E)=0.215 E(BOND)=14.905 E(ANGL)=8.752 | | E(DIHE)=3.018 E(IMPR)=4.015 E(VDW )=18.192 E(ELEC)=34.630 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=2.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12289.663 E(kin)=1213.624 temperature=101.838 | | Etotal =-13503.288 grad(E)=16.074 E(BOND)=760.381 E(ANGL)=462.294 | | E(DIHE)=2035.374 E(IMPR)=97.565 E(VDW )=1081.854 E(ELEC)=-17996.140 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=51.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.792 E(kin)=25.185 temperature=2.113 | | Etotal =79.773 grad(E)=0.395 E(BOND)=18.075 E(ANGL)=18.566 | | E(DIHE)=4.379 E(IMPR)=4.042 E(VDW )=38.469 E(ELEC)=88.338 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=3.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12380.471 E(kin)=1194.033 temperature=100.194 | | Etotal =-13574.505 grad(E)=15.805 E(BOND)=753.337 E(ANGL)=451.375 | | E(DIHE)=2024.738 E(IMPR)=105.211 E(VDW )=1096.312 E(ELEC)=-18058.682 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=49.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12384.583 E(kin)=1191.490 temperature=99.981 | | Etotal =-13576.074 grad(E)=15.787 E(BOND)=748.700 E(ANGL)=457.684 | | E(DIHE)=2027.953 E(IMPR)=98.842 E(VDW )=1105.584 E(ELEC)=-18070.008 | | E(HARM)=0.000 E(CDIH)=3.711 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.770 E(kin)=9.603 temperature=0.806 | | Etotal =9.834 grad(E)=0.148 E(BOND)=14.154 E(ANGL)=9.529 | | E(DIHE)=2.856 E(IMPR)=3.859 E(VDW )=22.896 E(ELEC)=30.961 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=1.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12321.303 E(kin)=1206.246 temperature=101.219 | | Etotal =-13527.550 grad(E)=15.978 E(BOND)=756.488 E(ANGL)=460.757 | | E(DIHE)=2032.900 E(IMPR)=97.991 E(VDW )=1089.764 E(ELEC)=-18020.763 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=51.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.268 E(kin)=23.716 temperature=1.990 | | Etotal =73.837 grad(E)=0.360 E(BOND)=17.746 E(ANGL)=16.272 | | E(DIHE)=5.267 E(IMPR)=4.027 E(VDW )=35.867 E(ELEC)=82.064 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12368.097 E(kin)=1192.383 temperature=100.056 | | Etotal =-13560.480 grad(E)=15.796 E(BOND)=736.985 E(ANGL)=479.407 | | E(DIHE)=2004.736 E(IMPR)=105.746 E(VDW )=1124.292 E(ELEC)=-18067.502 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=53.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12371.877 E(kin)=1190.365 temperature=99.886 | | Etotal =-13562.242 grad(E)=15.814 E(BOND)=751.046 E(ANGL)=468.440 | | E(DIHE)=2010.859 E(IMPR)=98.612 E(VDW )=1091.060 E(ELEC)=-18037.450 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=51.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.741 E(kin)=7.451 temperature=0.625 | | Etotal =8.010 grad(E)=0.122 E(BOND)=14.429 E(ANGL)=11.080 | | E(DIHE)=5.648 E(IMPR)=4.325 E(VDW )=16.390 E(ELEC)=19.639 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12333.947 E(kin)=1202.276 temperature=100.886 | | Etotal =-13536.223 grad(E)=15.937 E(BOND)=755.127 E(ANGL)=462.678 | | E(DIHE)=2027.390 E(IMPR)=98.146 E(VDW )=1090.088 E(ELEC)=-18024.935 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=51.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.887 E(kin)=21.977 temperature=1.844 | | Etotal =65.808 grad(E)=0.326 E(BOND)=17.140 E(ANGL)=15.503 | | E(DIHE)=10.948 E(IMPR)=4.112 E(VDW )=32.130 E(ELEC)=72.107 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=3.002 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.02355 -0.00510 0.00506 ang. mom. [amu A/ps] : 8823.75425 -7405.12665 -93948.50969 kin. ener. [Kcal/mol] : 0.14479 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-12691.611 E(kin)=868.869 temperature=72.909 | | Etotal =-13560.480 grad(E)=15.796 E(BOND)=736.985 E(ANGL)=479.407 | | E(DIHE)=2004.736 E(IMPR)=105.746 E(VDW )=1124.292 E(ELEC)=-18067.502 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=53.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12975.006 E(kin)=907.188 temperature=76.124 | | Etotal =-13882.194 grad(E)=13.966 E(BOND)=680.690 E(ANGL)=395.260 | | E(DIHE)=2008.548 E(IMPR)=82.668 E(VDW )=1122.456 E(ELEC)=-18226.237 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=50.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12874.434 E(kin)=928.995 temperature=77.954 | | Etotal =-13803.429 grad(E)=14.223 E(BOND)=695.564 E(ANGL)=406.411 | | E(DIHE)=2001.156 E(IMPR)=89.345 E(VDW )=1092.733 E(ELEC)=-18144.757 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=52.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.713 E(kin)=24.754 temperature=2.077 | | Etotal =73.847 grad(E)=0.420 E(BOND)=16.430 E(ANGL)=18.349 | | E(DIHE)=3.299 E(IMPR)=4.814 E(VDW )=20.480 E(ELEC)=54.192 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=2.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13034.121 E(kin)=900.032 temperature=75.524 | | Etotal =-13934.154 grad(E)=13.470 E(BOND)=676.625 E(ANGL)=394.368 | | E(DIHE)=2014.723 E(IMPR)=88.784 E(VDW )=1191.691 E(ELEC)=-18358.570 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=52.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13010.714 E(kin)=900.550 temperature=75.567 | | Etotal =-13911.265 grad(E)=13.744 E(BOND)=688.058 E(ANGL)=399.922 | | E(DIHE)=2013.324 E(IMPR)=84.073 E(VDW )=1171.660 E(ELEC)=-18324.746 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=52.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.038 E(kin)=10.209 temperature=0.857 | | Etotal =16.118 grad(E)=0.235 E(BOND)=12.052 E(ANGL)=8.022 | | E(DIHE)=3.910 E(IMPR)=2.370 E(VDW )=24.199 E(ELEC)=43.229 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=1.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12942.574 E(kin)=914.773 temperature=76.761 | | Etotal =-13857.347 grad(E)=13.984 E(BOND)=691.811 E(ANGL)=403.166 | | E(DIHE)=2007.240 E(IMPR)=86.709 E(VDW )=1132.197 E(ELEC)=-18234.752 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=52.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.704 E(kin)=23.680 temperature=1.987 | | Etotal =75.919 grad(E)=0.416 E(BOND)=14.889 E(ANGL)=14.528 | | E(DIHE)=7.078 E(IMPR)=4.620 E(VDW )=45.386 E(ELEC)=102.478 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13034.169 E(kin)=903.784 temperature=75.839 | | Etotal =-13937.953 grad(E)=13.571 E(BOND)=663.411 E(ANGL)=390.645 | | E(DIHE)=2022.877 E(IMPR)=85.880 E(VDW )=1163.514 E(ELEC)=-18316.269 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=46.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13037.949 E(kin)=894.110 temperature=75.027 | | Etotal =-13932.059 grad(E)=13.653 E(BOND)=684.464 E(ANGL)=386.479 | | E(DIHE)=2022.033 E(IMPR)=84.985 E(VDW )=1170.333 E(ELEC)=-18332.838 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=48.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.433 E(kin)=9.150 temperature=0.768 | | Etotal =9.565 grad(E)=0.212 E(BOND)=12.132 E(ANGL)=7.409 | | E(DIHE)=2.952 E(IMPR)=3.339 E(VDW )=16.407 E(ELEC)=20.800 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12974.366 E(kin)=907.885 temperature=76.183 | | Etotal =-13882.251 grad(E)=13.873 E(BOND)=689.362 E(ANGL)=397.604 | | E(DIHE)=2012.171 E(IMPR)=86.134 E(VDW )=1144.909 E(ELEC)=-18267.447 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=51.114 | | 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 150 steps ----------------------- | E(kin)+E(total)=88.763 E(kin)=22.285 temperature=1.870 | | Etotal =71.508 grad(E)=0.393 E(BOND)=14.452 E(ANGL)=14.862 | | E(DIHE)=9.216 E(IMPR)=4.313 E(VDW )=42.263 E(ELEC)=96.350 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=2.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13021.760 E(kin)=881.530 temperature=73.971 | | Etotal =-13903.290 grad(E)=13.770 E(BOND)=683.483 E(ANGL)=423.775 | | E(DIHE)=2022.623 E(IMPR)=81.307 E(VDW )=1134.216 E(ELEC)=-18301.532 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=50.316 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13029.580 E(kin)=891.740 temperature=74.828 | | Etotal =-13921.320 grad(E)=13.686 E(BOND)=684.291 E(ANGL)=391.711 | | E(DIHE)=2023.560 E(IMPR)=84.514 E(VDW )=1145.103 E(ELEC)=-18301.945 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=48.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.304 E(kin)=7.143 temperature=0.599 | | Etotal =7.652 grad(E)=0.073 E(BOND)=12.208 E(ANGL)=7.751 | | E(DIHE)=2.845 E(IMPR)=4.020 E(VDW )=12.201 E(ELEC)=15.042 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.608 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12988.169 E(kin)=903.849 temperature=75.844 | | Etotal =-13892.018 grad(E)=13.827 E(BOND)=688.094 E(ANGL)=396.131 | | E(DIHE)=2015.018 E(IMPR)=85.729 E(VDW )=1144.957 E(ELEC)=-18276.072 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=50.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.520 E(kin)=20.835 temperature=1.748 | | Etotal =64.311 grad(E)=0.352 E(BOND)=14.097 E(ANGL)=13.682 | | E(DIHE)=9.489 E(IMPR)=4.300 E(VDW )=37.106 E(ELEC)=85.102 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=2.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.00366 0.01086 -0.00826 ang. mom. [amu A/ps] : -16959.83908 -42155.58520 36357.28880 kin. ener. [Kcal/mol] : 0.04769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-13311.981 E(kin)=591.309 temperature=49.618 | | Etotal =-13903.290 grad(E)=13.770 E(BOND)=683.483 E(ANGL)=423.775 | | E(DIHE)=2022.623 E(IMPR)=81.307 E(VDW )=1134.216 E(ELEC)=-18301.532 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=50.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13640.194 E(kin)=617.201 temperature=51.791 | | Etotal =-14257.395 grad(E)=10.974 E(BOND)=601.866 E(ANGL)=328.966 | | E(DIHE)=2016.222 E(IMPR)=71.779 E(VDW )=1154.892 E(ELEC)=-18481.729 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=45.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13518.051 E(kin)=636.092 temperature=53.376 | | Etotal =-14154.144 grad(E)=11.618 E(BOND)=624.430 E(ANGL)=343.422 | | E(DIHE)=2022.468 E(IMPR)=72.546 E(VDW )=1127.859 E(ELEC)=-18394.134 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=46.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.976 E(kin)=22.605 temperature=1.897 | | Etotal =81.019 grad(E)=0.558 E(BOND)=14.056 E(ANGL)=17.411 | | E(DIHE)=2.175 E(IMPR)=4.654 E(VDW )=11.713 E(ELEC)=59.460 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13684.246 E(kin)=602.564 temperature=50.563 | | Etotal =-14286.809 grad(E)=10.678 E(BOND)=606.478 E(ANGL)=319.757 | | E(DIHE)=2012.188 E(IMPR)=69.757 E(VDW )=1230.242 E(ELEC)=-18575.493 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=46.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13669.371 E(kin)=600.762 temperature=50.411 | | Etotal =-14270.133 grad(E)=10.972 E(BOND)=611.796 E(ANGL)=320.341 | | E(DIHE)=2016.611 E(IMPR)=70.315 E(VDW )=1191.223 E(ELEC)=-18531.778 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=47.675 | | 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)=10.415 E(kin)=9.202 temperature=0.772 | | Etotal =11.703 grad(E)=0.275 E(BOND)=10.634 E(ANGL)=8.737 | | E(DIHE)=1.870 E(IMPR)=2.209 E(VDW )=26.451 E(ELEC)=37.038 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13593.711 E(kin)=618.427 temperature=51.894 | | Etotal =-14212.138 grad(E)=11.295 E(BOND)=618.113 E(ANGL)=331.881 | | E(DIHE)=2019.539 E(IMPR)=71.430 E(VDW )=1159.541 E(ELEC)=-18462.956 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=47.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.851 E(kin)=24.696 temperature=2.072 | | Etotal =81.939 grad(E)=0.546 E(BOND)=13.973 E(ANGL)=17.970 | | E(DIHE)=3.562 E(IMPR)=3.810 E(VDW )=37.712 E(ELEC)=84.795 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13672.840 E(kin)=598.899 temperature=50.255 | | Etotal =-14271.739 grad(E)=10.933 E(BOND)=600.184 E(ANGL)=322.414 | | E(DIHE)=2008.212 E(IMPR)=71.437 E(VDW )=1215.469 E(ELEC)=-18540.512 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=47.838 | | 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)=-13684.057 E(kin)=594.556 temperature=49.891 | | Etotal =-14278.613 grad(E)=10.901 E(BOND)=610.329 E(ANGL)=327.281 | | E(DIHE)=2009.226 E(IMPR)=70.150 E(VDW )=1219.446 E(ELEC)=-18566.793 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=48.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.144 E(kin)=6.992 temperature=0.587 | | Etotal =9.240 grad(E)=0.177 E(BOND)=9.694 E(ANGL)=6.674 | | E(DIHE)=2.243 E(IMPR)=2.148 E(VDW )=6.439 E(ELEC)=17.526 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13623.826 E(kin)=610.470 temperature=51.226 | | Etotal =-14234.297 grad(E)=11.164 E(BOND)=615.518 E(ANGL)=330.348 | | E(DIHE)=2016.101 E(IMPR)=71.003 E(VDW )=1179.509 E(ELEC)=-18497.568 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=47.513 | | 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 150 steps ----------------------- | E(kin)+E(total)=94.207 E(kin)=23.442 temperature=1.967 | | Etotal =74.070 grad(E)=0.494 E(BOND)=13.227 E(ANGL)=15.324 | | E(DIHE)=5.812 E(IMPR)=3.403 E(VDW )=41.946 E(ELEC)=85.392 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13666.263 E(kin)=582.820 temperature=48.906 | | Etotal =-14249.083 grad(E)=11.211 E(BOND)=608.379 E(ANGL)=336.775 | | E(DIHE)=1999.592 E(IMPR)=76.992 E(VDW )=1207.409 E(ELEC)=-18531.667 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=50.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13674.797 E(kin)=594.798 temperature=49.911 | | Etotal =-14269.596 grad(E)=10.944 E(BOND)=610.188 E(ANGL)=324.249 | | E(DIHE)=2001.683 E(IMPR)=71.524 E(VDW )=1202.515 E(ELEC)=-18532.683 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=49.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.573 E(kin)=5.917 temperature=0.497 | | Etotal =6.955 grad(E)=0.103 E(BOND)=8.784 E(ANGL)=6.027 | | E(DIHE)=2.346 E(IMPR)=3.221 E(VDW )=16.161 E(ELEC)=18.154 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=1.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13636.569 E(kin)=606.552 temperature=50.897 | | Etotal =-14243.121 grad(E)=11.109 E(BOND)=614.186 E(ANGL)=328.823 | | E(DIHE)=2012.497 E(IMPR)=71.134 E(VDW )=1185.261 E(ELEC)=-18506.347 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=48.032 | | 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 200 steps ----------------------- | E(kin)+E(total)=84.528 E(kin)=21.609 temperature=1.813 | | Etotal =66.034 grad(E)=0.441 E(BOND)=12.483 E(ANGL)=13.863 | | E(DIHE)=8.105 E(IMPR)=3.366 E(VDW )=38.524 E(ELEC)=76.042 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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 3998 SELRPN: 695 atoms have been selected out of 3998 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 3998 SELRPN: 695 atoms have been selected out of 3998 SELRPN: 695 atoms have been selected out of 3998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 SELRPN: 3998 atoms have been selected out of 3998 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 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 SELRPN: 7 atoms have been selected out of 3998 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 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 SELRPN: 8 atoms have been selected out of 3998 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 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 SELRPN: 10 atoms have been selected out of 3998 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 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 SELRPN: 3 atoms have been selected out of 3998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 81 atoms have been selected out of 3998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 SELRPN: 90 atoms have been selected out of 3998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3998 atoms have been selected out of 3998 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= 11994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 velocity [A/ps] : 0.00931 0.00893 -0.00116 ang. mom. [amu A/ps] : -26397.04479 -8895.10112 9164.76335 kin. ener. [Kcal/mol] : 0.04008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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)=-13945.363 E(kin)=303.719 temperature=25.486 | | Etotal =-14249.083 grad(E)=11.211 E(BOND)=608.379 E(ANGL)=336.775 | | E(DIHE)=1999.592 E(IMPR)=76.992 E(VDW )=1207.409 E(ELEC)=-18531.667 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=50.459 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14278.222 E(kin)=310.576 temperature=26.061 | | Etotal =-14588.799 grad(E)=7.733 E(BOND)=537.994 E(ANGL)=263.905 | | E(DIHE)=2000.531 E(IMPR)=55.560 E(VDW )=1216.028 E(ELEC)=-18712.537 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=46.471 | | 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)=-14160.340 E(kin)=338.399 temperature=28.396 | | Etotal =-14498.739 grad(E)=8.501 E(BOND)=549.829 E(ANGL)=273.087 | | E(DIHE)=1998.796 E(IMPR)=60.781 E(VDW )=1190.924 E(ELEC)=-18624.171 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=48.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.023 E(kin)=23.878 temperature=2.004 | | Etotal =82.682 grad(E)=0.713 E(BOND)=13.098 E(ANGL)=14.515 | | E(DIHE)=1.354 E(IMPR)=4.460 E(VDW )=16.591 E(ELEC)=64.101 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=1.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14311.850 E(kin)=299.495 temperature=25.131 | | Etotal =-14611.345 grad(E)=7.379 E(BOND)=534.391 E(ANGL)=257.511 | | E(DIHE)=2006.383 E(IMPR)=53.708 E(VDW )=1265.922 E(ELEC)=-18779.215 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=46.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14299.096 E(kin)=301.667 temperature=25.314 | | Etotal =-14600.763 grad(E)=7.676 E(BOND)=538.065 E(ANGL)=259.160 | | E(DIHE)=2001.488 E(IMPR)=55.343 E(VDW )=1248.654 E(ELEC)=-18753.232 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=46.897 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.958 E(kin)=6.443 temperature=0.541 | | Etotal =10.656 grad(E)=0.268 E(BOND)=8.158 E(ANGL)=5.639 | | E(DIHE)=2.730 E(IMPR)=1.395 E(VDW )=17.667 E(ELEC)=26.888 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14229.718 E(kin)=320.033 temperature=26.855 | | Etotal =-14549.751 grad(E)=8.088 E(BOND)=543.947 E(ANGL)=266.124 | | E(DIHE)=2000.142 E(IMPR)=58.062 E(VDW )=1219.789 E(ELEC)=-18688.701 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=47.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.336 E(kin)=25.360 temperature=2.128 | | Etotal =77.956 grad(E)=0.678 E(BOND)=12.396 E(ANGL)=13.028 | | E(DIHE)=2.540 E(IMPR)=4.279 E(VDW )=33.569 E(ELEC)=81.118 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14310.158 E(kin)=305.043 temperature=25.597 | | Etotal =-14615.202 grad(E)=7.391 E(BOND)=520.085 E(ANGL)=251.491 | | E(DIHE)=2012.643 E(IMPR)=54.573 E(VDW )=1226.163 E(ELEC)=-18728.631 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=45.074 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14310.927 E(kin)=297.932 temperature=25.000 | | Etotal =-14608.859 grad(E)=7.603 E(BOND)=538.027 E(ANGL)=255.681 | | E(DIHE)=2010.209 E(IMPR)=54.296 E(VDW )=1247.703 E(ELEC)=-18763.168 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=45.582 | | 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)=2.220 E(kin)=4.965 temperature=0.417 | | Etotal =5.319 grad(E)=0.186 E(BOND)=7.161 E(ANGL)=4.966 | | E(DIHE)=1.520 E(IMPR)=1.228 E(VDW )=10.829 E(ELEC)=17.061 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=1.961 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14256.788 E(kin)=312.666 temperature=26.237 | | Etotal =-14569.454 grad(E)=7.927 E(BOND)=541.974 E(ANGL)=262.643 | | E(DIHE)=2003.497 E(IMPR)=56.807 E(VDW )=1229.094 E(ELEC)=-18713.524 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=47.139 | | 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 150 steps ----------------------- | E(kin)+E(total)=90.436 E(kin)=23.357 temperature=1.960 | | Etotal =69.551 grad(E)=0.609 E(BOND)=11.283 E(ANGL)=12.067 | | E(DIHE)=5.253 E(IMPR)=3.983 E(VDW )=31.040 E(ELEC)=75.605 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14290.479 E(kin)=288.309 temperature=24.193 | | Etotal =-14578.789 grad(E)=8.041 E(BOND)=535.409 E(ANGL)=269.116 | | E(DIHE)=2012.513 E(IMPR)=55.989 E(VDW )=1195.312 E(ELEC)=-18696.639 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=47.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14301.900 E(kin)=295.373 temperature=24.785 | | Etotal =-14597.272 grad(E)=7.663 E(BOND)=536.586 E(ANGL)=259.373 | | E(DIHE)=2012.083 E(IMPR)=54.817 E(VDW )=1199.830 E(ELEC)=-18708.299 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=45.489 | | 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)=6.346 E(kin)=3.791 temperature=0.318 | | Etotal =7.874 grad(E)=0.160 E(BOND)=5.553 E(ANGL)=4.835 | | E(DIHE)=1.444 E(IMPR)=1.928 E(VDW )=10.380 E(ELEC)=16.837 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.527 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14268.066 E(kin)=308.343 temperature=25.874 | | Etotal =-14576.408 grad(E)=7.861 E(BOND)=540.627 E(ANGL)=261.825 | | E(DIHE)=2005.644 E(IMPR)=56.309 E(VDW )=1221.778 E(ELEC)=-18712.218 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=46.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.782 E(kin)=21.652 temperature=1.817 | | Etotal =61.551 grad(E)=0.545 E(BOND)=10.423 E(ANGL)=10.819 | | E(DIHE)=5.919 E(IMPR)=3.684 E(VDW )=30.168 E(ELEC)=66.054 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=2.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.42656 -22.50175 0.28142 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= 11994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14578.789 grad(E)=8.041 E(BOND)=535.409 E(ANGL)=269.116 | | E(DIHE)=2012.513 E(IMPR)=55.989 E(VDW )=1195.312 E(ELEC)=-18696.639 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=47.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14586.654 grad(E)=7.692 E(BOND)=531.816 E(ANGL)=265.811 | | E(DIHE)=2012.484 E(IMPR)=55.443 E(VDW )=1195.300 E(ELEC)=-18696.974 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=47.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14641.635 grad(E)=4.905 E(BOND)=505.854 E(ANGL)=243.465 | | E(DIHE)=2012.294 E(IMPR)=52.324 E(VDW )=1195.311 E(ELEC)=-18699.990 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=47.043 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14670.838 grad(E)=4.315 E(BOND)=488.647 E(ANGL)=234.646 | | E(DIHE)=2012.226 E(IMPR)=53.482 E(VDW )=1195.693 E(ELEC)=-18704.323 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=46.852 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14689.592 grad(E)=5.672 E(BOND)=474.047 E(ANGL)=229.597 | | E(DIHE)=2012.122 E(IMPR)=57.200 E(VDW )=1194.665 E(ELEC)=-18705.959 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=46.685 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14691.342 grad(E)=4.284 E(BOND)=476.146 E(ANGL)=230.385 | | E(DIHE)=2012.121 E(IMPR)=51.987 E(VDW )=1194.872 E(ELEC)=-18705.588 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=46.720 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14714.588 grad(E)=2.318 E(BOND)=468.581 E(ANGL)=223.642 | | E(DIHE)=2011.347 E(IMPR)=46.680 E(VDW )=1193.156 E(ELEC)=-18706.807 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=46.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14715.121 grad(E)=2.619 E(BOND)=468.783 E(ANGL)=223.160 | | E(DIHE)=2011.230 E(IMPR)=46.992 E(VDW )=1192.889 E(ELEC)=-18707.023 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=46.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14724.014 grad(E)=2.758 E(BOND)=467.681 E(ANGL)=219.175 | | E(DIHE)=2011.258 E(IMPR)=47.088 E(VDW )=1191.535 E(ELEC)=-18709.313 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=46.423 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14724.014 grad(E)=2.760 E(BOND)=467.681 E(ANGL)=219.173 | | E(DIHE)=2011.258 E(IMPR)=47.092 E(VDW )=1191.534 E(ELEC)=-18709.315 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=46.423 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14735.012 grad(E)=2.182 E(BOND)=467.638 E(ANGL)=215.481 | | E(DIHE)=2011.450 E(IMPR)=45.645 E(VDW )=1189.843 E(ELEC)=-18713.372 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=46.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14735.663 grad(E)=2.727 E(BOND)=468.391 E(ANGL)=214.824 | | E(DIHE)=2011.526 E(IMPR)=46.609 E(VDW )=1189.358 E(ELEC)=-18714.627 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=46.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14748.477 grad(E)=1.948 E(BOND)=469.517 E(ANGL)=212.926 | | E(DIHE)=2010.685 E(IMPR)=45.300 E(VDW )=1186.853 E(ELEC)=-18721.768 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=46.044 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14748.689 grad(E)=2.196 E(BOND)=470.187 E(ANGL)=212.978 | | E(DIHE)=2010.596 E(IMPR)=45.839 E(VDW )=1186.526 E(ELEC)=-18722.809 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=46.025 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14759.117 grad(E)=2.022 E(BOND)=469.669 E(ANGL)=211.047 | | E(DIHE)=2010.439 E(IMPR)=44.991 E(VDW )=1184.817 E(ELEC)=-18728.127 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=45.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14759.718 grad(E)=2.551 E(BOND)=470.443 E(ANGL)=210.981 | | E(DIHE)=2010.440 E(IMPR)=45.700 E(VDW )=1184.369 E(ELEC)=-18729.738 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=45.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-14768.514 grad(E)=3.531 E(BOND)=469.783 E(ANGL)=208.710 | | E(DIHE)=2010.118 E(IMPR)=48.485 E(VDW )=1182.623 E(ELEC)=-18736.339 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=45.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14768.889 grad(E)=2.905 E(BOND)=469.571 E(ANGL)=208.839 | | E(DIHE)=2010.164 E(IMPR)=46.824 E(VDW )=1182.868 E(ELEC)=-18735.233 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=45.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14779.643 grad(E)=1.952 E(BOND)=468.134 E(ANGL)=207.998 | | E(DIHE)=2009.670 E(IMPR)=45.291 E(VDW )=1181.656 E(ELEC)=-18740.508 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=45.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14779.973 grad(E)=2.280 E(BOND)=468.362 E(ANGL)=208.218 | | E(DIHE)=2009.587 E(IMPR)=45.845 E(VDW )=1181.471 E(ELEC)=-18741.603 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=45.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14788.627 grad(E)=1.789 E(BOND)=466.874 E(ANGL)=207.839 | | E(DIHE)=2009.217 E(IMPR)=45.206 E(VDW )=1180.682 E(ELEC)=-18746.381 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=45.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-14789.295 grad(E)=2.295 E(BOND)=467.148 E(ANGL)=208.077 | | E(DIHE)=2009.107 E(IMPR)=46.106 E(VDW )=1180.480 E(ELEC)=-18748.120 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=45.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14792.274 grad(E)=3.161 E(BOND)=470.277 E(ANGL)=208.874 | | E(DIHE)=2009.032 E(IMPR)=47.792 E(VDW )=1179.799 E(ELEC)=-18755.868 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=45.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14794.843 grad(E)=1.635 E(BOND)=468.129 E(ANGL)=208.055 | | E(DIHE)=2009.043 E(IMPR)=44.843 E(VDW )=1179.987 E(ELEC)=-18752.738 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=45.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14799.018 grad(E)=1.190 E(BOND)=468.097 E(ANGL)=206.989 | | E(DIHE)=2008.828 E(IMPR)=44.292 E(VDW )=1179.682 E(ELEC)=-18754.680 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=45.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14800.295 grad(E)=1.722 E(BOND)=468.938 E(ANGL)=206.506 | | E(DIHE)=2008.666 E(IMPR)=44.831 E(VDW )=1179.466 E(ELEC)=-18756.499 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=45.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-14806.221 grad(E)=2.028 E(BOND)=468.290 E(ANGL)=205.097 | | E(DIHE)=2008.647 E(IMPR)=44.594 E(VDW )=1179.784 E(ELEC)=-18760.234 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=45.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14806.266 grad(E)=2.215 E(BOND)=468.350 E(ANGL)=205.045 | | E(DIHE)=2008.654 E(IMPR)=44.854 E(VDW )=1179.831 E(ELEC)=-18760.589 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=45.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14811.594 grad(E)=2.046 E(BOND)=467.597 E(ANGL)=204.793 | | E(DIHE)=2008.838 E(IMPR)=44.464 E(VDW )=1180.484 E(ELEC)=-18765.213 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=45.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14811.657 grad(E)=1.835 E(BOND)=467.552 E(ANGL)=204.736 | | E(DIHE)=2008.817 E(IMPR)=44.154 E(VDW )=1180.403 E(ELEC)=-18764.765 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=45.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14816.316 grad(E)=1.170 E(BOND)=467.007 E(ANGL)=204.973 | | E(DIHE)=2009.068 E(IMPR)=43.001 E(VDW )=1180.820 E(ELEC)=-18768.582 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=45.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14816.647 grad(E)=1.442 E(BOND)=467.215 E(ANGL)=205.259 | | E(DIHE)=2009.188 E(IMPR)=43.199 E(VDW )=1181.002 E(ELEC)=-18769.903 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=45.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14820.189 grad(E)=1.277 E(BOND)=467.709 E(ANGL)=205.155 | | E(DIHE)=2008.713 E(IMPR)=42.826 E(VDW )=1181.576 E(ELEC)=-18773.444 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=44.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14820.270 grad(E)=1.480 E(BOND)=467.945 E(ANGL)=205.236 | | E(DIHE)=2008.638 E(IMPR)=43.019 E(VDW )=1181.689 E(ELEC)=-18774.063 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=44.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14823.404 grad(E)=1.972 E(BOND)=468.504 E(ANGL)=204.530 | | E(DIHE)=2008.287 E(IMPR)=43.731 E(VDW )=1182.601 E(ELEC)=-18778.053 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=44.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14823.462 grad(E)=1.729 E(BOND)=468.365 E(ANGL)=204.561 | | E(DIHE)=2008.325 E(IMPR)=43.360 E(VDW )=1182.484 E(ELEC)=-18777.581 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=44.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14827.839 grad(E)=1.187 E(BOND)=468.536 E(ANGL)=203.696 | | E(DIHE)=2008.459 E(IMPR)=42.646 E(VDW )=1183.426 E(ELEC)=-18781.373 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=44.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14828.539 grad(E)=1.588 E(BOND)=469.216 E(ANGL)=203.580 | | E(DIHE)=2008.564 E(IMPR)=42.992 E(VDW )=1184.049 E(ELEC)=-18783.600 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=44.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14831.563 grad(E)=2.245 E(BOND)=469.633 E(ANGL)=203.334 | | E(DIHE)=2008.647 E(IMPR)=44.196 E(VDW )=1185.659 E(ELEC)=-18789.625 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=44.043 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-14831.846 grad(E)=1.699 E(BOND)=469.361 E(ANGL)=203.285 | | E(DIHE)=2008.622 E(IMPR)=43.279 E(VDW )=1185.270 E(ELEC)=-18788.265 | | E(HARM)=0.000 E(CDIH)=2.533 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-14835.920 grad(E)=1.095 E(BOND)=469.557 E(ANGL)=203.260 | | E(DIHE)=2008.335 E(IMPR)=42.798 E(VDW )=1186.643 E(ELEC)=-18793.254 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=44.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-14836.150 grad(E)=1.330 E(BOND)=469.949 E(ANGL)=203.439 | | E(DIHE)=2008.259 E(IMPR)=43.060 E(VDW )=1187.090 E(ELEC)=-18794.748 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=44.113 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-14839.659 grad(E)=0.963 E(BOND)=469.270 E(ANGL)=202.685 | | E(DIHE)=2008.415 E(IMPR)=42.728 E(VDW )=1188.452 E(ELEC)=-18798.086 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=44.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-14840.091 grad(E)=1.280 E(BOND)=469.413 E(ANGL)=202.618 | | E(DIHE)=2008.528 E(IMPR)=42.949 E(VDW )=1189.171 E(ELEC)=-18799.730 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=44.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-14843.070 grad(E)=1.648 E(BOND)=469.205 E(ANGL)=202.117 | | E(DIHE)=2008.533 E(IMPR)=42.983 E(VDW )=1191.126 E(ELEC)=-18803.920 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=44.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-14843.176 grad(E)=1.375 E(BOND)=469.082 E(ANGL)=202.102 | | E(DIHE)=2008.521 E(IMPR)=42.692 E(VDW )=1190.803 E(ELEC)=-18803.267 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=44.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-14844.964 grad(E)=1.980 E(BOND)=469.381 E(ANGL)=201.806 | | E(DIHE)=2008.116 E(IMPR)=43.735 E(VDW )=1192.314 E(ELEC)=-18807.166 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=44.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-14845.348 grad(E)=1.335 E(BOND)=469.134 E(ANGL)=201.766 | | E(DIHE)=2008.232 E(IMPR)=42.845 E(VDW )=1191.846 E(ELEC)=-18806.017 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=44.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-14847.958 grad(E)=0.939 E(BOND)=469.405 E(ANGL)=201.599 | | E(DIHE)=2008.045 E(IMPR)=42.458 E(VDW )=1192.878 E(ELEC)=-18809.129 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=44.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-14848.165 grad(E)=1.190 E(BOND)=469.717 E(ANGL)=201.679 | | E(DIHE)=2007.991 E(IMPR)=42.676 E(VDW )=1193.285 E(ELEC)=-18810.284 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=44.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-14850.882 grad(E)=1.061 E(BOND)=469.227 E(ANGL)=201.258 | | E(DIHE)=2007.945 E(IMPR)=42.592 E(VDW )=1194.523 E(ELEC)=-18813.109 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=44.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-14851.015 grad(E)=1.313 E(BOND)=469.266 E(ANGL)=201.265 | | E(DIHE)=2007.941 E(IMPR)=42.833 E(VDW )=1194.884 E(ELEC)=-18813.885 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=43.995 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-14852.940 grad(E)=1.597 E(BOND)=468.340 E(ANGL)=201.461 | | E(DIHE)=2007.597 E(IMPR)=43.430 E(VDW )=1196.533 E(ELEC)=-18816.869 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=43.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-14853.167 grad(E)=1.162 E(BOND)=468.425 E(ANGL)=201.317 | | E(DIHE)=2007.676 E(IMPR)=42.854 E(VDW )=1196.111 E(ELEC)=-18816.140 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=43.926 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14855.297 grad(E)=0.767 E(BOND)=467.828 E(ANGL)=201.426 | | E(DIHE)=2007.520 E(IMPR)=42.510 E(VDW )=1197.196 E(ELEC)=-18818.273 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=43.900 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-14855.453 grad(E)=0.954 E(BOND)=467.819 E(ANGL)=201.590 | | E(DIHE)=2007.473 E(IMPR)=42.605 E(VDW )=1197.598 E(ELEC)=-18819.026 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=43.893 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-14857.166 grad(E)=1.011 E(BOND)=468.270 E(ANGL)=201.438 | | E(DIHE)=2007.451 E(IMPR)=42.632 E(VDW )=1198.599 E(ELEC)=-18821.946 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=43.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-14857.188 grad(E)=1.132 E(BOND)=468.384 E(ANGL)=201.453 | | E(DIHE)=2007.451 E(IMPR)=42.728 E(VDW )=1198.730 E(ELEC)=-18822.315 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=43.827 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-14858.433 grad(E)=1.341 E(BOND)=469.399 E(ANGL)=201.482 | | E(DIHE)=2007.429 E(IMPR)=42.876 E(VDW )=1199.965 E(ELEC)=-18825.897 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=43.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-14858.541 grad(E)=1.016 E(BOND)=469.107 E(ANGL)=201.430 | | E(DIHE)=2007.432 E(IMPR)=42.592 E(VDW )=1199.686 E(ELEC)=-18825.109 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=43.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-14860.179 grad(E)=0.701 E(BOND)=469.240 E(ANGL)=201.340 | | E(DIHE)=2007.421 E(IMPR)=42.227 E(VDW )=1200.616 E(ELEC)=-18827.269 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-14860.737 grad(E)=0.964 E(BOND)=469.742 E(ANGL)=201.488 | | E(DIHE)=2007.427 E(IMPR)=42.279 E(VDW )=1201.598 E(ELEC)=-18829.462 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=43.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-14862.547 grad(E)=1.015 E(BOND)=470.060 E(ANGL)=201.202 | | E(DIHE)=2007.221 E(IMPR)=42.341 E(VDW )=1203.531 E(ELEC)=-18833.182 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=43.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-14862.560 grad(E)=0.933 E(BOND)=469.992 E(ANGL)=201.195 | | E(DIHE)=2007.235 E(IMPR)=42.265 E(VDW )=1203.377 E(ELEC)=-18832.893 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=43.729 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-14863.796 grad(E)=1.316 E(BOND)=470.088 E(ANGL)=200.685 | | E(DIHE)=2007.029 E(IMPR)=42.689 E(VDW )=1205.192 E(ELEC)=-18835.809 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=43.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-14863.899 grad(E)=1.010 E(BOND)=469.979 E(ANGL)=200.740 | | E(DIHE)=2007.072 E(IMPR)=42.389 E(VDW )=1204.789 E(ELEC)=-18835.176 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=43.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14865.255 grad(E)=0.914 E(BOND)=470.009 E(ANGL)=200.574 | | E(DIHE)=2006.987 E(IMPR)=42.460 E(VDW )=1206.340 E(ELEC)=-18837.926 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=43.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-14865.256 grad(E)=0.926 E(BOND)=470.014 E(ANGL)=200.574 | | E(DIHE)=2006.986 E(IMPR)=42.472 E(VDW )=1206.362 E(ELEC)=-18837.964 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=43.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-14866.652 grad(E)=0.822 E(BOND)=469.802 E(ANGL)=200.747 | | E(DIHE)=2006.998 E(IMPR)=42.454 E(VDW )=1207.754 E(ELEC)=-18840.667 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=43.785 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-14866.726 grad(E)=1.024 E(BOND)=469.827 E(ANGL)=200.855 | | E(DIHE)=2007.003 E(IMPR)=42.613 E(VDW )=1208.164 E(ELEC)=-18841.444 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=43.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-14867.907 grad(E)=1.059 E(BOND)=469.832 E(ANGL)=201.223 | | E(DIHE)=2006.954 E(IMPR)=42.443 E(VDW )=1210.093 E(ELEC)=-18844.801 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=43.822 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-14867.954 grad(E)=0.869 E(BOND)=469.783 E(ANGL)=201.132 | | E(DIHE)=2006.961 E(IMPR)=42.319 E(VDW )=1209.771 E(ELEC)=-18844.251 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=43.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14869.243 grad(E)=0.596 E(BOND)=469.537 E(ANGL)=200.780 | | E(DIHE)=2006.913 E(IMPR)=42.001 E(VDW )=1211.103 E(ELEC)=-18846.021 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=43.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-14869.581 grad(E)=0.818 E(BOND)=469.584 E(ANGL)=200.664 | | E(DIHE)=2006.880 E(IMPR)=41.982 E(VDW )=1212.247 E(ELEC)=-18847.503 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=43.928 | | 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= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-14870.968 grad(E)=0.947 E(BOND)=468.948 E(ANGL)=200.066 | | E(DIHE)=2006.660 E(IMPR)=42.263 E(VDW )=1214.680 E(ELEC)=-18850.130 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=44.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-14870.970 grad(E)=0.911 E(BOND)=468.956 E(ANGL)=200.078 | | E(DIHE)=2006.668 E(IMPR)=42.227 E(VDW )=1214.588 E(ELEC)=-18850.033 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=44.074 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-14871.733 grad(E)=1.325 E(BOND)=469.045 E(ANGL)=199.636 | | E(DIHE)=2006.636 E(IMPR)=42.466 E(VDW )=1217.108 E(ELEC)=-18853.164 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=44.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-14871.927 grad(E)=0.869 E(BOND)=468.935 E(ANGL)=199.720 | | E(DIHE)=2006.643 E(IMPR)=42.116 E(VDW )=1216.316 E(ELEC)=-18852.192 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=44.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14872.973 grad(E)=0.652 E(BOND)=469.324 E(ANGL)=199.384 | | E(DIHE)=2006.613 E(IMPR)=41.890 E(VDW )=1217.882 E(ELEC)=-18854.663 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=44.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-14873.017 grad(E)=0.786 E(BOND)=469.475 E(ANGL)=199.332 | | E(DIHE)=2006.608 E(IMPR)=41.956 E(VDW )=1218.281 E(ELEC)=-18855.283 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=44.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-14874.089 grad(E)=0.684 E(BOND)=470.219 E(ANGL)=198.949 | | E(DIHE)=2006.387 E(IMPR)=41.994 E(VDW )=1219.796 E(ELEC)=-18858.161 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=44.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-14874.135 grad(E)=0.834 E(BOND)=470.474 E(ANGL)=198.888 | | E(DIHE)=2006.333 E(IMPR)=42.116 E(VDW )=1220.190 E(ELEC)=-18858.895 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=44.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-14875.104 grad(E)=0.963 E(BOND)=471.013 E(ANGL)=198.710 | | E(DIHE)=2006.252 E(IMPR)=42.045 E(VDW )=1222.240 E(ELEC)=-18862.162 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=44.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-14875.121 grad(E)=0.844 E(BOND)=470.922 E(ANGL)=198.714 | | E(DIHE)=2006.261 E(IMPR)=41.972 E(VDW )=1221.995 E(ELEC)=-18861.777 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=44.401 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14876.265 grad(E)=0.628 E(BOND)=470.748 E(ANGL)=198.738 | | E(DIHE)=2006.266 E(IMPR)=41.711 E(VDW )=1223.837 E(ELEC)=-18864.357 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=44.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-14876.295 grad(E)=0.730 E(BOND)=470.771 E(ANGL)=198.778 | | E(DIHE)=2006.268 E(IMPR)=41.745 E(VDW )=1224.194 E(ELEC)=-18864.847 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=44.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-14877.157 grad(E)=0.865 E(BOND)=470.577 E(ANGL)=198.704 | | E(DIHE)=2006.364 E(IMPR)=41.739 E(VDW )=1225.777 E(ELEC)=-18867.179 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=44.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-14877.157 grad(E)=0.849 E(BOND)=470.577 E(ANGL)=198.703 | | E(DIHE)=2006.362 E(IMPR)=41.730 E(VDW )=1225.748 E(ELEC)=-18867.137 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=44.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-14877.901 grad(E)=0.762 E(BOND)=470.747 E(ANGL)=198.553 | | E(DIHE)=2006.315 E(IMPR)=41.730 E(VDW )=1227.286 E(ELEC)=-18869.437 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=44.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-14877.916 grad(E)=0.663 E(BOND)=470.704 E(ANGL)=198.557 | | E(DIHE)=2006.320 E(IMPR)=41.668 E(VDW )=1227.099 E(ELEC)=-18869.161 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=44.483 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14878.648 grad(E)=0.478 E(BOND)=470.700 E(ANGL)=198.372 | | E(DIHE)=2006.226 E(IMPR)=41.651 E(VDW )=1227.926 E(ELEC)=-18870.329 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=44.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-14879.033 grad(E)=0.671 E(BOND)=470.944 E(ANGL)=198.261 | | E(DIHE)=2006.100 E(IMPR)=41.833 E(VDW )=1229.121 E(ELEC)=-18871.983 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=44.399 | | 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= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-14880.009 grad(E)=0.904 E(BOND)=470.390 E(ANGL)=198.462 | | E(DIHE)=2006.039 E(IMPR)=42.218 E(VDW )=1231.004 E(ELEC)=-18874.725 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=44.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-14880.025 grad(E)=0.799 E(BOND)=470.420 E(ANGL)=198.417 | | E(DIHE)=2006.044 E(IMPR)=42.112 E(VDW )=1230.789 E(ELEC)=-18874.418 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=44.354 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-14880.787 grad(E)=0.961 E(BOND)=470.128 E(ANGL)=198.903 | | E(DIHE)=2006.049 E(IMPR)=42.196 E(VDW )=1232.526 E(ELEC)=-18877.256 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=44.335 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-14880.830 grad(E)=0.766 E(BOND)=470.144 E(ANGL)=198.789 | | E(DIHE)=2006.047 E(IMPR)=42.065 E(VDW )=1232.195 E(ELEC)=-18876.725 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=44.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14881.704 grad(E)=0.615 E(BOND)=470.119 E(ANGL)=199.094 | | E(DIHE)=2005.881 E(IMPR)=41.986 E(VDW )=1233.516 E(ELEC)=-18879.012 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=44.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-14881.733 grad(E)=0.731 E(BOND)=470.152 E(ANGL)=199.186 | | E(DIHE)=2005.848 E(IMPR)=42.057 E(VDW )=1233.810 E(ELEC)=-18879.513 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=44.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-14882.534 grad(E)=0.784 E(BOND)=470.389 E(ANGL)=199.283 | | E(DIHE)=2005.861 E(IMPR)=42.048 E(VDW )=1235.450 E(ELEC)=-18882.176 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=44.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-14882.535 grad(E)=0.766 E(BOND)=470.379 E(ANGL)=199.278 | | E(DIHE)=2005.860 E(IMPR)=42.037 E(VDW )=1235.411 E(ELEC)=-18882.115 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=44.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-14883.229 grad(E)=0.715 E(BOND)=470.721 E(ANGL)=199.029 | | E(DIHE)=2006.118 E(IMPR)=41.962 E(VDW )=1237.203 E(ELEC)=-18884.661 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=44.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-14883.242 grad(E)=0.624 E(BOND)=470.660 E(ANGL)=199.045 | | E(DIHE)=2006.086 E(IMPR)=41.914 E(VDW )=1236.990 E(ELEC)=-18884.361 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=44.111 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-14883.944 grad(E)=0.439 E(BOND)=470.625 E(ANGL)=198.703 | | E(DIHE)=2006.114 E(IMPR)=41.893 E(VDW )=1238.044 E(ELEC)=-18885.653 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=44.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-14884.172 grad(E)=0.617 E(BOND)=470.756 E(ANGL)=198.471 | | E(DIHE)=2006.148 E(IMPR)=42.034 E(VDW )=1239.091 E(ELEC)=-18886.915 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=43.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-14884.884 grad(E)=0.973 E(BOND)=471.347 E(ANGL)=198.575 | | E(DIHE)=2006.055 E(IMPR)=42.345 E(VDW )=1241.087 E(ELEC)=-18890.486 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=43.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-14884.919 grad(E)=0.792 E(BOND)=471.203 E(ANGL)=198.532 | | E(DIHE)=2006.070 E(IMPR)=42.200 E(VDW )=1240.727 E(ELEC)=-18889.851 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=43.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-14885.556 grad(E)=0.745 E(BOND)=471.755 E(ANGL)=198.832 | | E(DIHE)=2005.979 E(IMPR)=42.252 E(VDW )=1242.433 E(ELEC)=-18892.979 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=43.862 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-14885.570 grad(E)=0.642 E(BOND)=471.665 E(ANGL)=198.781 | | E(DIHE)=2005.990 E(IMPR)=42.185 E(VDW )=1242.212 E(ELEC)=-18892.578 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=43.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-14886.217 grad(E)=0.455 E(BOND)=471.700 E(ANGL)=198.798 | | E(DIHE)=2005.993 E(IMPR)=42.062 E(VDW )=1243.270 E(ELEC)=-18894.154 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=43.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-14886.448 grad(E)=0.644 E(BOND)=471.878 E(ANGL)=198.910 | | E(DIHE)=2006.002 E(IMPR)=42.115 E(VDW )=1244.396 E(ELEC)=-18895.812 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=43.768 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-14887.025 grad(E)=0.963 E(BOND)=471.973 E(ANGL)=198.578 | | E(DIHE)=2006.034 E(IMPR)=42.282 E(VDW )=1246.539 E(ELEC)=-18898.370 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=43.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-14887.102 grad(E)=0.698 E(BOND)=471.903 E(ANGL)=198.631 | | E(DIHE)=2006.023 E(IMPR)=42.103 E(VDW )=1245.987 E(ELEC)=-18897.718 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=43.679 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-14887.811 grad(E)=0.557 E(BOND)=472.064 E(ANGL)=198.290 | | E(DIHE)=2006.022 E(IMPR)=42.113 E(VDW )=1247.521 E(ELEC)=-18899.709 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=43.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-14887.817 grad(E)=0.606 E(BOND)=472.096 E(ANGL)=198.269 | | E(DIHE)=2006.023 E(IMPR)=42.145 E(VDW )=1247.667 E(ELEC)=-18899.895 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=43.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-14888.473 grad(E)=0.574 E(BOND)=472.179 E(ANGL)=198.156 | | E(DIHE)=2006.021 E(IMPR)=42.136 E(VDW )=1248.878 E(ELEC)=-18901.693 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=43.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-14888.507 grad(E)=0.717 E(BOND)=472.240 E(ANGL)=198.148 | | E(DIHE)=2006.025 E(IMPR)=42.214 E(VDW )=1249.224 E(ELEC)=-18902.201 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=43.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-14889.098 grad(E)=0.777 E(BOND)=472.320 E(ANGL)=198.134 | | E(DIHE)=2006.079 E(IMPR)=42.221 E(VDW )=1250.804 E(ELEC)=-18904.532 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=43.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-14889.110 grad(E)=0.673 E(BOND)=472.293 E(ANGL)=198.124 | | E(DIHE)=2006.072 E(IMPR)=42.165 E(VDW )=1250.604 E(ELEC)=-18904.240 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=43.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-14889.776 grad(E)=0.498 E(BOND)=472.162 E(ANGL)=198.086 | | E(DIHE)=2006.143 E(IMPR)=42.057 E(VDW )=1251.832 E(ELEC)=-18906.015 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=43.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-14889.821 grad(E)=0.625 E(BOND)=472.162 E(ANGL)=198.100 | | E(DIHE)=2006.172 E(IMPR)=42.114 E(VDW )=1252.244 E(ELEC)=-18906.604 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=43.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-14890.588 grad(E)=0.449 E(BOND)=471.893 E(ANGL)=198.112 | | E(DIHE)=2005.976 E(IMPR)=42.170 E(VDW )=1253.532 E(ELEC)=-18908.389 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-14890.643 grad(E)=0.565 E(BOND)=471.872 E(ANGL)=198.162 | | E(DIHE)=2005.915 E(IMPR)=42.264 E(VDW )=1253.985 E(ELEC)=-18909.006 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=43.756 | | 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= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-14891.249 grad(E)=0.741 E(BOND)=471.733 E(ANGL)=198.416 | | E(DIHE)=2005.760 E(IMPR)=42.280 E(VDW )=1255.377 E(ELEC)=-18911.078 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=43.872 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-14891.256 grad(E)=0.673 E(BOND)=471.727 E(ANGL)=198.384 | | E(DIHE)=2005.773 E(IMPR)=42.249 E(VDW )=1255.251 E(ELEC)=-18910.892 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=43.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-14891.713 grad(E)=0.718 E(BOND)=471.862 E(ANGL)=198.608 | | E(DIHE)=2005.530 E(IMPR)=42.302 E(VDW )=1256.500 E(ELEC)=-18912.903 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-14891.745 grad(E)=0.558 E(BOND)=471.808 E(ANGL)=198.548 | | E(DIHE)=2005.578 E(IMPR)=42.215 E(VDW )=1256.246 E(ELEC)=-18912.498 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=43.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-14892.245 grad(E)=0.433 E(BOND)=471.953 E(ANGL)=198.552 | | E(DIHE)=2005.540 E(IMPR)=42.150 E(VDW )=1256.947 E(ELEC)=-18913.844 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=44.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-14892.396 grad(E)=0.654 E(BOND)=472.182 E(ANGL)=198.614 | | E(DIHE)=2005.511 E(IMPR)=42.227 E(VDW )=1257.604 E(ELEC)=-18915.091 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=44.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-14892.880 grad(E)=0.777 E(BOND)=472.730 E(ANGL)=198.686 | | E(DIHE)=2005.530 E(IMPR)=42.237 E(VDW )=1258.935 E(ELEC)=-18917.692 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-14892.914 grad(E)=0.603 E(BOND)=472.594 E(ANGL)=198.656 | | E(DIHE)=2005.525 E(IMPR)=42.148 E(VDW )=1258.661 E(ELEC)=-18917.161 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=44.181 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-14893.494 grad(E)=0.434 E(BOND)=472.791 E(ANGL)=198.688 | | E(DIHE)=2005.475 E(IMPR)=41.992 E(VDW )=1259.524 E(ELEC)=-18918.654 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=44.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-14893.560 grad(E)=0.570 E(BOND)=472.943 E(ANGL)=198.745 | | E(DIHE)=2005.455 E(IMPR)=42.010 E(VDW )=1259.933 E(ELEC)=-18919.351 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=44.300 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-14894.171 grad(E)=0.529 E(BOND)=473.093 E(ANGL)=198.694 | | E(DIHE)=2005.195 E(IMPR)=41.914 E(VDW )=1261.146 E(ELEC)=-18920.998 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=44.393 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-14894.174 grad(E)=0.560 E(BOND)=473.112 E(ANGL)=198.697 | | E(DIHE)=2005.180 E(IMPR)=41.925 E(VDW )=1261.223 E(ELEC)=-18921.100 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=44.399 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-14894.685 grad(E)=0.747 E(BOND)=472.971 E(ANGL)=198.695 | | E(DIHE)=2005.111 E(IMPR)=41.925 E(VDW )=1262.538 E(ELEC)=-18922.836 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=44.473 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-14894.695 grad(E)=0.654 E(BOND)=472.970 E(ANGL)=198.684 | | E(DIHE)=2005.119 E(IMPR)=41.887 E(VDW )=1262.379 E(ELEC)=-18922.629 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=44.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-14895.125 grad(E)=0.614 E(BOND)=472.774 E(ANGL)=198.920 | | E(DIHE)=2005.040 E(IMPR)=41.904 E(VDW )=1263.544 E(ELEC)=-18924.248 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=44.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-14895.138 grad(E)=0.514 E(BOND)=472.788 E(ANGL)=198.874 | | E(DIHE)=2005.050 E(IMPR)=41.853 E(VDW )=1263.369 E(ELEC)=-18924.007 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=44.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-14895.566 grad(E)=0.369 E(BOND)=472.516 E(ANGL)=199.066 | | E(DIHE)=2004.952 E(IMPR)=41.825 E(VDW )=1263.991 E(ELEC)=-18924.798 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=44.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-14895.774 grad(E)=0.520 E(BOND)=472.300 E(ANGL)=199.413 | | E(DIHE)=2004.825 E(IMPR)=41.889 E(VDW )=1264.830 E(ELEC)=-18925.850 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=44.455 | | 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= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-14896.141 grad(E)=0.885 E(BOND)=472.104 E(ANGL)=199.422 | | E(DIHE)=2004.722 E(IMPR)=42.101 E(VDW )=1266.205 E(ELEC)=-18927.466 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=44.342 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-14896.221 grad(E)=0.602 E(BOND)=472.121 E(ANGL)=199.394 | | E(DIHE)=2004.752 E(IMPR)=41.924 E(VDW )=1265.793 E(ELEC)=-18926.987 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=44.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-14896.715 grad(E)=0.442 E(BOND)=472.032 E(ANGL)=199.317 | | E(DIHE)=2004.639 E(IMPR)=41.920 E(VDW )=1266.655 E(ELEC)=-18928.032 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=44.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-14896.721 grad(E)=0.489 E(BOND)=472.037 E(ANGL)=199.318 | | E(DIHE)=2004.627 E(IMPR)=41.944 E(VDW )=1266.759 E(ELEC)=-18928.156 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=44.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-14897.176 grad(E)=0.406 E(BOND)=472.085 E(ANGL)=199.432 | | E(DIHE)=2004.623 E(IMPR)=41.903 E(VDW )=1267.401 E(ELEC)=-18929.249 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=44.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-14897.247 grad(E)=0.575 E(BOND)=472.172 E(ANGL)=199.537 | | E(DIHE)=2004.623 E(IMPR)=41.962 E(VDW )=1267.776 E(ELEC)=-18929.879 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=44.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-14897.507 grad(E)=0.857 E(BOND)=472.588 E(ANGL)=199.809 | | E(DIHE)=2004.580 E(IMPR)=42.004 E(VDW )=1268.751 E(ELEC)=-18931.666 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=44.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-14897.596 grad(E)=0.536 E(BOND)=472.418 E(ANGL)=199.700 | | E(DIHE)=2004.593 E(IMPR)=41.868 E(VDW )=1268.422 E(ELEC)=-18931.068 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=44.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-14898.022 grad(E)=0.367 E(BOND)=472.637 E(ANGL)=199.660 | | E(DIHE)=2004.511 E(IMPR)=41.804 E(VDW )=1268.900 E(ELEC)=-18931.986 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=44.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-14898.107 grad(E)=0.496 E(BOND)=472.851 E(ANGL)=199.670 | | E(DIHE)=2004.457 E(IMPR)=41.853 E(VDW )=1269.233 E(ELEC)=-18932.614 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=44.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-14898.600 grad(E)=0.459 E(BOND)=473.084 E(ANGL)=199.516 | | E(DIHE)=2004.404 E(IMPR)=41.835 E(VDW )=1269.882 E(ELEC)=-18933.725 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=43.957 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-14898.608 grad(E)=0.519 E(BOND)=473.135 E(ANGL)=199.505 | | E(DIHE)=2004.397 E(IMPR)=41.861 E(VDW )=1269.976 E(ELEC)=-18933.884 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=43.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-14898.946 grad(E)=0.737 E(BOND)=473.424 E(ANGL)=199.409 | | E(DIHE)=2004.281 E(IMPR)=42.028 E(VDW )=1270.721 E(ELEC)=-18935.079 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=43.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-14898.986 grad(E)=0.542 E(BOND)=473.327 E(ANGL)=199.416 | | E(DIHE)=2004.309 E(IMPR)=41.912 E(VDW )=1270.537 E(ELEC)=-18934.787 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=43.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-14899.368 grad(E)=0.469 E(BOND)=473.583 E(ANGL)=199.433 | | E(DIHE)=2004.255 E(IMPR)=41.794 E(VDW )=1271.058 E(ELEC)=-18935.706 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=43.845 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-14899.368 grad(E)=0.474 E(BOND)=473.587 E(ANGL)=199.434 | | E(DIHE)=2004.255 E(IMPR)=41.795 E(VDW )=1271.063 E(ELEC)=-18935.715 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=43.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-14899.728 grad(E)=0.428 E(BOND)=473.645 E(ANGL)=199.403 | | E(DIHE)=2004.246 E(IMPR)=41.714 E(VDW )=1271.394 E(ELEC)=-18936.359 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=43.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-14899.751 grad(E)=0.543 E(BOND)=473.688 E(ANGL)=199.406 | | E(DIHE)=2004.244 E(IMPR)=41.739 E(VDW )=1271.501 E(ELEC)=-18936.565 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=43.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-14900.117 grad(E)=0.481 E(BOND)=473.560 E(ANGL)=199.429 | | E(DIHE)=2004.247 E(IMPR)=41.665 E(VDW )=1271.916 E(ELEC)=-18937.221 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=43.851 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-14900.118 grad(E)=0.460 E(BOND)=473.562 E(ANGL)=199.426 | | E(DIHE)=2004.246 E(IMPR)=41.658 E(VDW )=1271.898 E(ELEC)=-18937.192 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=43.850 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-14900.502 grad(E)=0.319 E(BOND)=473.120 E(ANGL)=199.413 | | E(DIHE)=2004.188 E(IMPR)=41.618 E(VDW )=1272.171 E(ELEC)=-18937.294 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=43.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-14900.612 grad(E)=0.439 E(BOND)=472.813 E(ANGL)=199.452 | | E(DIHE)=2004.139 E(IMPR)=41.662 E(VDW )=1272.420 E(ELEC)=-18937.381 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=43.902 | | 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= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-14900.988 grad(E)=0.625 E(BOND)=472.583 E(ANGL)=199.361 | | E(DIHE)=2004.113 E(IMPR)=41.797 E(VDW )=1272.881 E(ELEC)=-18938.025 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=43.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-14900.999 grad(E)=0.533 E(BOND)=472.599 E(ANGL)=199.363 | | E(DIHE)=2004.116 E(IMPR)=41.745 E(VDW )=1272.815 E(ELEC)=-18937.934 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=43.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-14901.288 grad(E)=0.599 E(BOND)=472.691 E(ANGL)=199.360 | | E(DIHE)=2003.987 E(IMPR)=41.885 E(VDW )=1273.258 E(ELEC)=-18938.814 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=44.009 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-14901.307 grad(E)=0.466 E(BOND)=472.658 E(ANGL)=199.351 | | E(DIHE)=2004.012 E(IMPR)=41.806 E(VDW )=1273.167 E(ELEC)=-18938.637 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=43.998 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-14901.638 grad(E)=0.341 E(BOND)=472.726 E(ANGL)=199.308 | | E(DIHE)=2003.899 E(IMPR)=41.783 E(VDW )=1273.503 E(ELEC)=-18939.229 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=44.031 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-14901.703 grad(E)=0.475 E(BOND)=472.818 E(ANGL)=199.306 | | E(DIHE)=2003.826 E(IMPR)=41.842 E(VDW )=1273.732 E(ELEC)=-18939.628 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=44.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-14902.014 grad(E)=0.579 E(BOND)=472.958 E(ANGL)=199.253 | | E(DIHE)=2003.750 E(IMPR)=41.755 E(VDW )=1274.321 E(ELEC)=-18940.494 | | E(HARM)=0.000 E(CDIH)=2.325 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-14902.029 grad(E)=0.471 E(BOND)=472.917 E(ANGL)=199.252 | | E(DIHE)=2003.762 E(IMPR)=41.730 E(VDW )=1274.217 E(ELEC)=-18940.344 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=44.107 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-14902.364 grad(E)=0.431 E(BOND)=472.934 E(ANGL)=199.134 | | E(DIHE)=2003.707 E(IMPR)=41.731 E(VDW )=1274.589 E(ELEC)=-18940.933 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=44.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-14902.366 grad(E)=0.456 E(BOND)=472.940 E(ANGL)=199.130 | | E(DIHE)=2003.703 E(IMPR)=41.742 E(VDW )=1274.612 E(ELEC)=-18940.970 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=44.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-14902.742 grad(E)=0.357 E(BOND)=473.027 E(ANGL)=199.002 | | E(DIHE)=2003.651 E(IMPR)=41.689 E(VDW )=1274.912 E(ELEC)=-18941.572 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=44.219 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-14902.754 grad(E)=0.422 E(BOND)=473.067 E(ANGL)=198.986 | | E(DIHE)=2003.642 E(IMPR)=41.708 E(VDW )=1274.977 E(ELEC)=-18941.699 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=44.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-14903.121 grad(E)=0.436 E(BOND)=473.194 E(ANGL)=198.931 | | E(DIHE)=2003.573 E(IMPR)=41.655 E(VDW )=1275.255 E(ELEC)=-18942.359 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=44.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-14903.126 grad(E)=0.491 E(BOND)=473.224 E(ANGL)=198.931 | | E(DIHE)=2003.565 E(IMPR)=41.667 E(VDW )=1275.292 E(ELEC)=-18942.445 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=44.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-14903.329 grad(E)=0.707 E(BOND)=473.468 E(ANGL)=198.920 | | E(DIHE)=2003.380 E(IMPR)=41.823 E(VDW )=1275.572 E(ELEC)=-18943.160 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=44.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-14903.382 grad(E)=0.461 E(BOND)=473.373 E(ANGL)=198.911 | | E(DIHE)=2003.437 E(IMPR)=41.692 E(VDW )=1275.483 E(ELEC)=-18942.937 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=44.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-14903.697 grad(E)=0.301 E(BOND)=473.449 E(ANGL)=198.826 | | E(DIHE)=2003.296 E(IMPR)=41.693 E(VDW )=1275.619 E(ELEC)=-18943.236 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=44.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-14903.756 grad(E)=0.394 E(BOND)=473.549 E(ANGL)=198.801 | | E(DIHE)=2003.205 E(IMPR)=41.752 E(VDW )=1275.712 E(ELEC)=-18943.433 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=44.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-14904.079 grad(E)=0.376 E(BOND)=473.457 E(ANGL)=198.668 | | E(DIHE)=2003.188 E(IMPR)=41.711 E(VDW )=1275.790 E(ELEC)=-18943.594 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=44.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-14904.090 grad(E)=0.448 E(BOND)=473.455 E(ANGL)=198.650 | | E(DIHE)=2003.185 E(IMPR)=41.730 E(VDW )=1275.808 E(ELEC)=-18943.627 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=44.354 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-14904.348 grad(E)=0.537 E(BOND)=473.165 E(ANGL)=198.748 | | E(DIHE)=2002.980 E(IMPR)=41.727 E(VDW )=1275.849 E(ELEC)=-18943.562 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=44.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-14904.362 grad(E)=0.431 E(BOND)=473.205 E(ANGL)=198.721 | | E(DIHE)=2003.017 E(IMPR)=41.691 E(VDW )=1275.841 E(ELEC)=-18943.575 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=44.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-14904.647 grad(E)=0.362 E(BOND)=472.977 E(ANGL)=198.858 | | E(DIHE)=2002.810 E(IMPR)=41.671 E(VDW )=1275.911 E(ELEC)=-18943.583 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=44.365 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-14904.651 grad(E)=0.406 E(BOND)=472.956 E(ANGL)=198.881 | | E(DIHE)=2002.783 E(IMPR)=41.686 E(VDW )=1275.921 E(ELEC)=-18943.584 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=44.365 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-14904.914 grad(E)=0.431 E(BOND)=472.874 E(ANGL)=198.948 | | E(DIHE)=2002.672 E(IMPR)=41.660 E(VDW )=1275.973 E(ELEC)=-18943.710 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=44.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-14904.914 grad(E)=0.445 E(BOND)=472.873 E(ANGL)=198.952 | | E(DIHE)=2002.668 E(IMPR)=41.664 E(VDW )=1275.974 E(ELEC)=-18943.714 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=44.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-14905.145 grad(E)=0.458 E(BOND)=472.854 E(ANGL)=198.830 | | E(DIHE)=2002.537 E(IMPR)=41.789 E(VDW )=1275.936 E(ELEC)=-18943.753 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=44.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-14905.149 grad(E)=0.405 E(BOND)=472.850 E(ANGL)=198.840 | | E(DIHE)=2002.551 E(IMPR)=41.756 E(VDW )=1275.940 E(ELEC)=-18943.749 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=44.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-14905.425 grad(E)=0.268 E(BOND)=472.899 E(ANGL)=198.720 | | E(DIHE)=2002.474 E(IMPR)=41.750 E(VDW )=1275.876 E(ELEC)=-18943.808 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=44.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-14905.482 grad(E)=0.359 E(BOND)=472.981 E(ANGL)=198.665 | | E(DIHE)=2002.422 E(IMPR)=41.796 E(VDW )=1275.834 E(ELEC)=-18943.847 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=44.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-14905.780 grad(E)=0.368 E(BOND)=473.200 E(ANGL)=198.755 | | E(DIHE)=2002.300 E(IMPR)=41.916 E(VDW )=1275.678 E(ELEC)=-18944.223 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=44.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-14905.787 grad(E)=0.427 E(BOND)=473.253 E(ANGL)=198.780 | | E(DIHE)=2002.279 E(IMPR)=41.956 E(VDW )=1275.652 E(ELEC)=-18944.288 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=44.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-14905.988 grad(E)=0.573 E(BOND)=473.622 E(ANGL)=198.911 | | E(DIHE)=2002.213 E(IMPR)=42.005 E(VDW )=1275.540 E(ELEC)=-18944.796 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=44.185 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-14906.014 grad(E)=0.414 E(BOND)=473.514 E(ANGL)=198.869 | | E(DIHE)=2002.230 E(IMPR)=41.941 E(VDW )=1275.568 E(ELEC)=-18944.668 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=44.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-14906.285 grad(E)=0.317 E(BOND)=473.663 E(ANGL)=198.771 | | E(DIHE)=2002.218 E(IMPR)=41.986 E(VDW )=1275.535 E(ELEC)=-18944.966 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=44.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-14906.306 grad(E)=0.407 E(BOND)=473.742 E(ANGL)=198.749 | | E(DIHE)=2002.215 E(IMPR)=42.039 E(VDW )=1275.525 E(ELEC)=-18945.075 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=44.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-14906.494 grad(E)=0.561 E(BOND)=473.786 E(ANGL)=198.553 | | E(DIHE)=2002.335 E(IMPR)=42.102 E(VDW )=1275.453 E(ELEC)=-18945.148 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=44.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-14906.517 grad(E)=0.408 E(BOND)=473.762 E(ANGL)=198.594 | | E(DIHE)=2002.305 E(IMPR)=42.039 E(VDW )=1275.470 E(ELEC)=-18945.130 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=44.056 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 225 ========== set-i-atoms 68 LEU HN set-j-atoms 68 LEU HG R= 3.425 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.315 E(NOE)= 4.976 NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 1 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.563 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.561 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.231 E(NOE)= 2.659 ========== spectrum 1 restraint 225 ========== set-i-atoms 68 LEU HN set-j-atoms 68 LEU HG R= 3.425 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.315 E(NOE)= 4.976 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.244 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.224 E(NOE)= 2.509 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.221 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.261 E(NOE)= 3.414 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 5 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 5 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.521 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.161 E(NOE)= 1.296 ========== spectrum 1 restraint 20 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB1 R= 3.673 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.075 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.175 E(NOE)= 1.534 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.667 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.187 E(NOE)= 1.756 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.677 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 61 ========== set-i-atoms 31 LEU HB2 set-j-atoms 32 LYS HN R= 3.640 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.288 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.118 E(NOE)= 0.698 ========== 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)= 1.218 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.563 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.411 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.171 E(NOE)= 1.455 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.635 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.561 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.231 E(NOE)= 2.659 ========== spectrum 1 restraint 225 ========== set-i-atoms 68 LEU HN set-j-atoms 68 LEU HG R= 3.425 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.315 E(NOE)= 4.976 ========== spectrum 1 restraint 416 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HG2 R= 4.419 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 420 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD1 R= 5.498 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.118 E(NOE)= 0.697 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.244 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.224 E(NOE)= 2.509 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.221 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.261 E(NOE)= 3.414 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.666 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.136 E(NOE)= 0.926 ========== spectrum 1 restraint 1101 ========== set-i-atoms 49 GLN HE22 set-j-atoms 57 LEU HD21 57 LEU HD22 57 LEU HD23 R= 6.351 NOE= 0.00 (- 0.00/+ 6.25) Delta= -0.101 E(NOE)= 0.512 ========== 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)= 1.052 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 20 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 20 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.225551E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.586 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.586341 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 CA | 6 C ) 1.475 1.525 -0.050 0.628 250.000 ( 6 C | 7 N ) 1.273 1.329 -0.056 0.789 250.000 ( 8 C | 9 N ) 1.279 1.329 -0.050 0.635 250.000 ( 11 N | 11 CA ) 1.405 1.458 -0.053 0.700 250.000 ( 10 C | 11 N ) 1.267 1.329 -0.062 0.949 250.000 ( 11 C | 12 N ) 1.253 1.329 -0.076 1.451 250.000 ( 32 C | 32 O ) 1.180 1.231 -0.051 0.638 250.000 ( 45 N | 45 CA ) 1.405 1.458 -0.053 0.705 250.000 ( 79 C | 80 N ) 1.278 1.329 -0.051 0.654 250.000 ( 83 N | 83 CA ) 1.398 1.458 -0.060 0.889 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190767E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 N | 11 CA | 11 C ) 105.552 111.140 -5.588 2.378 250.000 ( 11 HB | 11 CB | 11 OG1 ) 114.988 108.693 6.295 0.604 50.000 ( 34 HN | 34 N | 34 CA ) 112.459 119.237 -6.778 0.700 50.000 ( 34 CA | 34 CB | 34 HB1 ) 114.788 109.283 5.505 0.462 50.000 ( 34 CA | 34 CB | 34 HB2 ) 102.973 109.283 -6.311 0.607 50.000 ( 57 N | 57 CA | 57 CB ) 104.856 110.476 -5.620 2.405 250.000 ( 57 CA | 57 CB | 57 CG ) 121.634 116.039 5.596 2.385 250.000 ( 56 C | 57 N | 57 CA ) 126.721 121.654 5.067 1.955 250.000 ( 61 HA | 61 CA | 61 C ) 103.126 108.991 -5.866 0.524 50.000 ( 62 N | 62 CA | 62 HA ) 102.811 108.051 -5.240 0.418 50.000 ( 62 HA | 62 CA | 62 C ) 103.890 108.991 -5.101 0.396 50.000 ( 61 C | 62 N | 62 CA ) 128.467 121.654 6.813 3.535 250.000 ( 61 C | 62 N | 62 HN ) 110.330 119.249 -8.919 1.212 50.000 ( 68 CB | 68 CG | 68 HG ) 100.538 109.249 -8.711 1.156 50.000 ( 68 HG | 68 CG | 68 CD1 ) 113.816 108.128 5.688 0.493 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.166 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.16576 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 173.690 180.000 6.310 1.213 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 169.647 180.000 10.353 3.265 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -174.022 180.000 -5.978 1.089 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.556 180.000 -6.444 1.265 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) -169.919 180.000 -10.081 3.096 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 174.762 180.000 5.238 0.836 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.284 180.000 -5.716 0.995 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 7 RMS deviation= 1.229 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.22914 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 7.00000 (real) X-PLOR> X-PLOR> if ($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 3998 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3998 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 146889 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3323.335 grad(E)=3.064 E(BOND)=57.740 E(ANGL)=164.861 | | E(DIHE)=400.461 E(IMPR)=42.039 E(VDW )=-346.808 E(ELEC)=-3688.072 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=44.056 | | 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 | ------------------------------------------------------------------------------- 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 3998 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_20.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= 3998 current= 0 HEAP: maximum use= 2261085 current use= 822672 X-PLOR: total CPU time= 756.5400 s X-PLOR: entry time at 18:22:27 3-Mar-04 X-PLOR: exit time at 18:35:03 3-Mar-04