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 18:08:48 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -479.897 COOR>REMARK E-NOE_restraints: 19.2183 COOR>REMARK E-CDIH_restraints: 0.463778 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.489697E-02 COOR>REMARK RMS-CDIH_restraints: 0.258411 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 0 1 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Mar-04 18:00:59 created by user: COOR>ATOM 1 HA MET 1 1.922 0.949 -1.737 1.00 0.00 COOR>ATOM 2 CB MET 1 3.563 -0.180 -0.946 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:37 $ X-PLOR>!$RCSfile: waterrefine6.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.546000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.025000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.778000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.404000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.018000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.175000 X-PLOR>evaluate ($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= 1427(MAXA= 36000) NBOND= 1420(MAXB= 36000) NTHETA= 2540(MAXT= 36000) NGRP= 106(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= 2075(MAXA= 36000) NBOND= 1852(MAXB= 36000) NTHETA= 2756(MAXT= 36000) NGRP= 322(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= 1517(MAXA= 36000) NBOND= 1480(MAXB= 36000) NTHETA= 2570(MAXT= 36000) NGRP= 136(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= 2165(MAXA= 36000) NBOND= 1912(MAXB= 36000) NTHETA= 2786(MAXT= 36000) NGRP= 352(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= 1541(MAXA= 36000) NBOND= 1496(MAXB= 36000) NTHETA= 2578(MAXT= 36000) NGRP= 144(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= 2189(MAXA= 36000) NBOND= 1928(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1679(MAXA= 36000) NBOND= 1588(MAXB= 36000) NTHETA= 2624(MAXT= 36000) NGRP= 190(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= 2327(MAXA= 36000) NBOND= 2020(MAXB= 36000) NTHETA= 2840(MAXT= 36000) NGRP= 406(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= 1877(MAXA= 36000) NBOND= 1720(MAXB= 36000) NTHETA= 2690(MAXT= 36000) NGRP= 256(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= 2525(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 2906(MAXT= 36000) NGRP= 472(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= 1985(MAXA= 36000) NBOND= 1792(MAXB= 36000) NTHETA= 2726(MAXT= 36000) NGRP= 292(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= 2633(MAXA= 36000) NBOND= 2224(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 508(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= 2063(MAXA= 36000) NBOND= 1844(MAXB= 36000) NTHETA= 2752(MAXT= 36000) NGRP= 318(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= 2711(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 2968(MAXT= 36000) NGRP= 534(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= 2237(MAXA= 36000) NBOND= 1960(MAXB= 36000) NTHETA= 2810(MAXT= 36000) NGRP= 376(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= 2885(MAXA= 36000) NBOND= 2392(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 592(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= 2288(MAXA= 36000) NBOND= 1994(MAXB= 36000) NTHETA= 2827(MAXT= 36000) NGRP= 393(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= 2936(MAXA= 36000) NBOND= 2426(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2288(MAXA= 36000) NBOND= 1994(MAXB= 36000) NTHETA= 2827(MAXT= 36000) NGRP= 393(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= 2936(MAXA= 36000) NBOND= 2426(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2303(MAXA= 36000) NBOND= 2004(MAXB= 36000) NTHETA= 2832(MAXT= 36000) NGRP= 398(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= 2951(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3048(MAXT= 36000) NGRP= 614(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= 2303(MAXA= 36000) NBOND= 2004(MAXB= 36000) NTHETA= 2832(MAXT= 36000) NGRP= 398(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= 2951(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3048(MAXT= 36000) NGRP= 614(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= 2429(MAXA= 36000) NBOND= 2088(MAXB= 36000) NTHETA= 2874(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3077(MAXA= 36000) NBOND= 2520(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 656(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= 2639(MAXA= 36000) NBOND= 2228(MAXB= 36000) NTHETA= 2944(MAXT= 36000) NGRP= 510(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= 3287(MAXA= 36000) NBOND= 2660(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 726(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= 2729(MAXA= 36000) NBOND= 2288(MAXB= 36000) NTHETA= 2974(MAXT= 36000) NGRP= 540(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= 3377(MAXA= 36000) NBOND= 2720(MAXB= 36000) NTHETA= 3190(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2930(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3041(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3578(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 823(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2987(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 626(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= 3635(MAXA= 36000) NBOND= 2892(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 842(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= 3167(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 686(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= 3815(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 902(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= 3305(MAXA= 36000) NBOND= 2672(MAXB= 36000) NTHETA= 3166(MAXT= 36000) NGRP= 732(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= 3953(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 948(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= 3494(MAXA= 36000) NBOND= 2798(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 795(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= 4142(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 1011(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= 3626(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 839(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= 4274(MAXA= 36000) NBOND= 3318(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 1055(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= 3626(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 839(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= 4274(MAXA= 36000) NBOND= 3318(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 1055(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= 3689(MAXA= 36000) NBOND= 2928(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 860(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= 4337(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 3510(MAXT= 36000) NGRP= 1076(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= 3731(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 874(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= 4379(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 1090(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= 3731(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 874(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= 4379(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 1090(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= 3806(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 899(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= 4454(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 3549(MAXT= 36000) NGRP= 1115(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= 3935(MAXA= 36000) NBOND= 3092(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 942(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= 4583(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 3592(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4592(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4616(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 3603(MAXT= 36000) NGRP= 1169(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= 4022(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 971(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= 4670(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 1187(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= 4028(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 973(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= 4676(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 1189(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= 4028(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 973(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= 4676(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 1189(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= 4028(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 973(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= 4676(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 1189(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= 4028(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 973(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= 4028(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 973(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 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 6 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 2 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4028 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 4028 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4028 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4028 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4028 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2643 atoms have been selected out of 4028 SELRPN: 2643 atoms have been selected out of 4028 SELRPN: 2643 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4028 SELRPN: 1385 atoms have been selected out of 4028 SELRPN: 1385 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7929 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10395 exclusions, 3543 interactions(1-4) and 6852 GB exclusions NBONDS: found 402219 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7808.465 grad(E)=17.342 E(BOND)=239.966 E(ANGL)=147.038 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=850.916 E(ELEC)=-9703.198 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7893.702 grad(E)=16.142 E(BOND)=245.976 E(ANGL)=155.835 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=843.387 E(ELEC)=-9795.712 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7978.466 grad(E)=15.962 E(BOND)=310.331 E(ANGL)=247.152 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=826.183 E(ELEC)=-10018.945 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8102.720 grad(E)=15.195 E(BOND)=404.626 E(ANGL)=189.037 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=811.573 E(ELEC)=-10164.767 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8155.092 grad(E)=15.400 E(BOND)=576.114 E(ANGL)=153.941 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=796.098 E(ELEC)=-10338.057 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8321.060 grad(E)=15.139 E(BOND)=605.844 E(ANGL)=155.812 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=801.494 E(ELEC)=-10541.022 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8425.783 grad(E)=16.247 E(BOND)=821.036 E(ANGL)=170.887 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=821.291 E(ELEC)=-10895.809 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8694.381 grad(E)=17.904 E(BOND)=697.583 E(ANGL)=207.760 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=864.606 E(ELEC)=-11121.141 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8694.383 grad(E)=17.921 E(BOND)=697.506 E(ANGL)=208.273 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=864.796 E(ELEC)=-11121.771 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8967.382 grad(E)=16.619 E(BOND)=679.863 E(ANGL)=209.847 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=912.202 E(ELEC)=-11426.106 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8970.758 grad(E)=16.241 E(BOND)=672.533 E(ANGL)=191.924 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=905.538 E(ELEC)=-11397.566 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9069.265 grad(E)=15.460 E(BOND)=516.785 E(ANGL)=177.977 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=897.517 E(ELEC)=-11318.356 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9071.934 grad(E)=15.174 E(BOND)=532.640 E(ANGL)=169.676 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=898.436 E(ELEC)=-11329.498 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9120.647 grad(E)=14.880 E(BOND)=470.949 E(ANGL)=156.827 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=896.056 E(ELEC)=-11301.291 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9133.689 grad(E)=15.126 E(BOND)=433.364 E(ANGL)=159.073 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=894.440 E(ELEC)=-11277.378 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9179.619 grad(E)=15.364 E(BOND)=387.363 E(ANGL)=221.711 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=885.084 E(ELEC)=-11330.590 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9181.363 grad(E)=15.133 E(BOND)=393.152 E(ANGL)=204.346 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=886.366 E(ELEC)=-11322.039 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9259.200 grad(E)=15.013 E(BOND)=359.061 E(ANGL)=200.007 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=882.177 E(ELEC)=-11357.258 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9329.918 grad(E)=15.733 E(BOND)=363.267 E(ANGL)=201.418 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=883.753 E(ELEC)=-11435.169 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9485.994 grad(E)=15.985 E(BOND)=482.239 E(ANGL)=180.156 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=876.814 E(ELEC)=-11682.015 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9486.450 grad(E)=16.095 E(BOND)=493.279 E(ANGL)=182.565 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=877.201 E(ELEC)=-11696.307 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9513.271 grad(E)=16.546 E(BOND)=745.997 E(ANGL)=211.607 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=862.225 E(ELEC)=-11989.912 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9573.138 grad(E)=14.927 E(BOND)=600.851 E(ANGL)=159.394 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=866.784 E(ELEC)=-11856.979 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9601.569 grad(E)=14.793 E(BOND)=564.257 E(ANGL)=159.226 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=864.100 E(ELEC)=-11845.964 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9622.733 grad(E)=14.961 E(BOND)=522.783 E(ANGL)=163.706 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=859.446 E(ELEC)=-11825.481 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402611 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-9661.361 grad(E)=15.594 E(BOND)=473.017 E(ANGL)=195.110 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=869.315 E(ELEC)=-11855.616 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9663.826 grad(E)=15.247 E(BOND)=480.450 E(ANGL)=181.530 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=867.067 E(ELEC)=-11849.686 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9724.751 grad(E)=15.104 E(BOND)=451.805 E(ANGL)=184.665 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=884.046 E(ELEC)=-11902.079 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-9744.511 grad(E)=15.469 E(BOND)=449.349 E(ANGL)=200.709 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=907.165 E(ELEC)=-11958.546 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9770.810 grad(E)=16.120 E(BOND)=436.467 E(ANGL)=192.965 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=922.563 E(ELEC)=-11979.618 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9792.424 grad(E)=14.984 E(BOND)=437.391 E(ANGL)=168.593 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=915.699 E(ELEC)=-11970.920 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9831.405 grad(E)=14.806 E(BOND)=452.088 E(ANGL)=164.565 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=921.325 E(ELEC)=-12026.195 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-9872.680 grad(E)=15.275 E(BOND)=543.827 E(ANGL)=177.734 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=943.829 E(ELEC)=-12194.882 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-9875.243 grad(E)=15.029 E(BOND)=520.620 E(ANGL)=170.994 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=938.883 E(ELEC)=-12162.552 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-9921.012 grad(E)=15.579 E(BOND)=624.017 E(ANGL)=186.131 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=975.894 E(ELEC)=-12363.866 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-9927.980 grad(E)=15.133 E(BOND)=585.840 E(ANGL)=173.352 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=963.720 E(ELEC)=-12307.705 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-9997.924 grad(E)=14.903 E(BOND)=536.479 E(ANGL)=161.891 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=991.688 E(ELEC)=-12344.795 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-10002.820 grad(E)=15.130 E(BOND)=528.689 E(ANGL)=166.357 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=1003.347 E(ELEC)=-12358.026 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403108 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-10025.557 grad(E)=15.695 E(BOND)=520.635 E(ANGL)=210.145 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=1051.600 E(ELEC)=-12464.749 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-10046.533 grad(E)=14.962 E(BOND)=512.937 E(ANGL)=175.956 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=1030.271 E(ELEC)=-12422.509 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | 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 | ------------------------------------------------------------------------------- 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 4028 X-PLOR> vector do (refx=x) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1576 atoms have been selected out of 4028 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4028 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4028 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4028 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4028 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4028 SELRPN: 0 atoms have been selected out of 4028 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12084 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10395 exclusions, 3543 interactions(1-4) and 6852 GB exclusions NBONDS: found 403043 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 =-10046.533 grad(E)=14.962 E(BOND)=512.937 E(ANGL)=175.956 | | E(DIHE)=636.955 E(IMPR)=0.175 E(VDW )=1030.271 E(ELEC)=-12422.509 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10039.122 grad(E)=14.558 E(BOND)=501.528 E(ANGL)=174.581 | | E(DIHE)=636.899 E(IMPR)=22.358 E(VDW )=1028.214 E(ELEC)=-12422.330 | | E(HARM)=0.001 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=19.168 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10049.043 grad(E)=14.899 E(BOND)=510.995 E(ANGL)=175.724 | | E(DIHE)=636.946 E(IMPR)=0.175 E(VDW )=1029.924 E(ELEC)=-12422.479 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=19.210 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10033.068 grad(E)=14.715 E(BOND)=506.231 E(ANGL)=175.151 | | E(DIHE)=636.923 E(IMPR)=22.314 E(VDW )=1029.068 E(ELEC)=-12422.404 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=19.189 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10049.476 grad(E)=14.888 E(BOND)=510.660 E(ANGL)=175.683 | | E(DIHE)=636.944 E(IMPR)=0.175 E(VDW )=1029.864 E(ELEC)=-12422.474 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=19.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10030.230 grad(E)=14.788 E(BOND)=508.439 E(ANGL)=175.417 | | E(DIHE)=636.933 E(IMPR)=22.294 E(VDW )=1029.466 E(ELEC)=-12422.439 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10049.570 grad(E)=14.885 E(BOND)=510.587 E(ANGL)=175.675 | | E(DIHE)=636.944 E(IMPR)=0.175 E(VDW )=1029.851 E(ELEC)=-12422.473 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=19.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.852 grad(E)=14.823 E(BOND)=509.511 E(ANGL)=175.546 | | E(DIHE)=636.939 E(IMPR)=22.284 E(VDW )=1029.659 E(ELEC)=-12422.456 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10049.592 grad(E)=14.885 E(BOND)=510.570 E(ANGL)=175.673 | | E(DIHE)=636.944 E(IMPR)=0.175 E(VDW )=1029.848 E(ELEC)=-12422.472 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=19.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.277 grad(E)=14.867 E(BOND)=510.040 E(ANGL)=175.609 | | E(DIHE)=636.941 E(IMPR)=0.175 E(VDW )=1029.753 E(ELEC)=-12422.464 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.619 grad(E)=14.858 E(BOND)=509.776 E(ANGL)=175.577 | | E(DIHE)=636.940 E(IMPR)=0.175 E(VDW )=1029.706 E(ELEC)=-12422.460 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.790 grad(E)=14.854 E(BOND)=509.644 E(ANGL)=175.561 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.682 E(ELEC)=-12422.458 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.767 grad(E)=14.825 E(BOND)=509.578 E(ANGL)=175.554 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.670 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.790 grad(E)=14.854 E(BOND)=509.644 E(ANGL)=175.561 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.682 E(ELEC)=-12422.458 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.833 grad(E)=14.853 E(BOND)=509.611 E(ANGL)=175.558 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.458 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.746 grad(E)=14.826 E(BOND)=509.594 E(ANGL)=175.556 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.673 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.833 grad(E)=14.853 E(BOND)=509.611 E(ANGL)=175.558 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.458 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.736 grad(E)=14.826 E(BOND)=509.602 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.675 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.833 grad(E)=14.853 E(BOND)=509.611 E(ANGL)=175.558 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.458 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.730 grad(E)=14.826 E(BOND)=509.606 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.833 grad(E)=14.853 E(BOND)=509.611 E(ANGL)=175.558 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.458 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.609 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.729 grad(E)=14.826 E(BOND)=509.607 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.609 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.609 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12084 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10043.285 grad(E)=14.451 E(BOND)=498.309 E(ANGL)=174.189 | | E(DIHE)=636.883 E(IMPR)=22.389 E(VDW )=1027.615 E(ELEC)=-12422.281 | | E(HARM)=0.001 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=19.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10031.180 grad(E)=14.764 E(BOND)=507.701 E(ANGL)=175.328 | | E(DIHE)=636.930 E(IMPR)=22.300 E(VDW )=1029.332 E(ELEC)=-12422.428 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=19.195 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.797 grad(E)=14.825 E(BOND)=509.555 E(ANGL)=175.551 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.666 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10028.728 grad(E)=14.826 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=22.283 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4028 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4028 atoms have been selected out of 4028 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1576 atoms have been selected out of 4028 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.05244 -20.64869 -7.74795 velocity [A/ps] : -0.00875 -0.00467 -0.00294 ang. mom. [amu A/ps] : 65294.27873 -15865.80423 -69909.01231 kin. ener. [Kcal/mol] : 0.02574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.05244 -20.64869 -7.74795 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)=-8890.045 E(kin)=1160.791 temperature=96.679 | | Etotal =-10050.836 grad(E)=14.853 E(BOND)=509.608 E(ANGL)=175.557 | | E(DIHE)=636.939 E(IMPR)=0.175 E(VDW )=1029.676 E(ELEC)=-12422.457 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9024.957 E(kin)=1256.201 temperature=104.626 | | Etotal =-10281.159 grad(E)=14.313 E(BOND)=544.415 E(ANGL)=419.420 | | E(DIHE)=609.699 E(IMPR)=56.660 E(VDW )=641.985 E(ELEC)=-13106.873 | | E(HARM)=531.081 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=20.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8846.817 E(kin)=1244.745 temperature=103.672 | | Etotal =-10091.563 grad(E)=14.925 E(BOND)=534.094 E(ANGL)=347.613 | | E(DIHE)=618.428 E(IMPR)=61.311 E(VDW )=644.557 E(ELEC)=-12814.443 | | E(HARM)=499.863 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=14.161 | | 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 50 steps ----------------------- | E(kin)+E(total)=70.460 E(kin)=73.737 temperature=6.141 | | Etotal =115.466 grad(E)=1.129 E(BOND)=44.336 E(ANGL)=56.319 | | E(DIHE)=6.400 E(IMPR)=15.526 E(VDW )=118.062 E(ELEC)=224.709 | | E(HARM)=230.341 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9263.510 E(kin)=1205.305 temperature=100.387 | | Etotal =-10468.815 grad(E)=14.874 E(BOND)=502.030 E(ANGL)=417.808 | | E(DIHE)=608.101 E(IMPR)=79.448 E(VDW )=647.397 E(ELEC)=-13334.818 | | E(HARM)=594.113 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=14.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9155.604 E(kin)=1239.854 temperature=103.264 | | Etotal =-10395.458 grad(E)=14.048 E(BOND)=515.048 E(ANGL)=396.189 | | E(DIHE)=610.026 E(IMPR)=75.024 E(VDW )=659.027 E(ELEC)=-13262.873 | | E(HARM)=590.356 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=19.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.762 E(kin)=46.037 temperature=3.834 | | Etotal =71.674 grad(E)=0.910 E(BOND)=36.886 E(ANGL)=24.926 | | E(DIHE)=2.543 E(IMPR)=7.329 E(VDW )=10.701 E(ELEC)=74.756 | | E(HARM)=19.934 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9001.211 E(kin)=1242.300 temperature=103.468 | | Etotal =-10243.510 grad(E)=14.487 E(BOND)=524.571 E(ANGL)=371.901 | | E(DIHE)=614.227 E(IMPR)=68.168 E(VDW )=651.792 E(ELEC)=-13038.658 | | E(HARM)=545.109 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=16.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.009 E(kin)=61.516 temperature=5.124 | | Etotal =179.786 grad(E)=1.115 E(BOND)=41.879 E(ANGL)=49.865 | | E(DIHE)=6.431 E(IMPR)=13.943 E(VDW )=84.137 E(ELEC)=279.846 | | E(HARM)=169.630 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=4.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9293.790 E(kin)=1246.374 temperature=103.807 | | Etotal =-10540.164 grad(E)=13.030 E(BOND)=497.038 E(ANGL)=357.180 | | E(DIHE)=615.215 E(IMPR)=72.573 E(VDW )=646.046 E(ELEC)=-13284.209 | | E(HARM)=538.787 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=15.152 | | 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)=-9291.125 E(kin)=1205.811 temperature=100.429 | | Etotal =-10496.936 grad(E)=13.545 E(BOND)=495.173 E(ANGL)=385.361 | | E(DIHE)=611.231 E(IMPR)=81.210 E(VDW )=652.482 E(ELEC)=-13285.187 | | E(HARM)=546.442 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=14.035 | | 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)=9.782 E(kin)=35.878 temperature=2.988 | | Etotal =34.788 grad(E)=0.826 E(BOND)=34.221 E(ANGL)=31.053 | | E(DIHE)=3.005 E(IMPR)=5.239 E(VDW )=9.489 E(ELEC)=47.255 | | E(HARM)=17.309 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=0.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9097.849 E(kin)=1230.137 temperature=102.455 | | Etotal =-10327.986 grad(E)=14.173 E(BOND)=514.772 E(ANGL)=376.388 | | E(DIHE)=613.228 E(IMPR)=72.515 E(VDW )=652.022 E(ELEC)=-13120.834 | | E(HARM)=545.553 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=15.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.721 E(kin)=56.989 temperature=4.746 | | Etotal =190.326 grad(E)=1.120 E(BOND)=41.852 E(ANGL)=44.937 | | E(DIHE)=5.708 E(IMPR)=13.287 E(VDW )=68.916 E(ELEC)=257.797 | | E(HARM)=138.864 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=4.152 | | 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 403565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9364.385 E(kin)=1136.032 temperature=94.617 | | Etotal =-10500.417 grad(E)=13.997 E(BOND)=531.623 E(ANGL)=366.782 | | E(DIHE)=616.686 E(IMPR)=63.110 E(VDW )=667.798 E(ELEC)=-13292.367 | | E(HARM)=522.812 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=19.401 | | 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)=-9346.217 E(kin)=1210.413 temperature=100.812 | | Etotal =-10556.630 grad(E)=13.444 E(BOND)=490.057 E(ANGL)=354.422 | | E(DIHE)=616.355 E(IMPR)=68.409 E(VDW )=654.676 E(ELEC)=-13279.156 | | E(HARM)=520.963 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=15.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.710 E(kin)=30.842 temperature=2.569 | | Etotal =29.390 grad(E)=0.553 E(BOND)=32.129 E(ANGL)=13.154 | | E(DIHE)=1.709 E(IMPR)=4.138 E(VDW )=11.941 E(ELEC)=20.754 | | E(HARM)=25.082 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=1.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9159.941 E(kin)=1225.206 temperature=102.044 | | Etotal =-10385.147 grad(E)=13.991 E(BOND)=508.593 E(ANGL)=370.896 | | E(DIHE)=614.010 E(IMPR)=71.489 E(VDW )=652.685 E(ELEC)=-13160.415 | | E(HARM)=539.406 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=15.799 | | 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 200 steps ----------------------- | E(kin)+E(total)=199.548 E(kin)=52.408 temperature=4.365 | | Etotal =192.837 grad(E)=1.057 E(BOND)=41.065 E(ANGL)=40.599 | | E(DIHE)=5.196 E(IMPR)=11.826 E(VDW )=59.992 E(ELEC)=233.778 | | E(HARM)=121.380 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04716 -20.64687 -7.75071 velocity [A/ps] : -0.02012 -0.01637 -0.01054 ang. mom. [amu A/ps] : 10697.39607 -51460.68354 201937.87916 kin. ener. [Kcal/mol] : 0.18861 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: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1576 atoms have been selected out of 4028 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04716 -20.64687 -7.75071 velocity [A/ps] : -0.01920 0.04057 0.01429 ang. mom. [amu A/ps] : 54765.82656 121703.56404 -63963.60904 kin. ener. [Kcal/mol] : 0.53403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04716 -20.64687 -7.75071 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)=-8598.218 E(kin)=2425.011 temperature=201.973 | | Etotal =-11023.230 grad(E)=13.761 E(BOND)=531.623 E(ANGL)=366.782 | | E(DIHE)=616.686 E(IMPR)=63.110 E(VDW )=667.798 E(ELEC)=-13292.367 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=19.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7142.389 E(kin)=2261.344 temperature=188.342 | | Etotal =-9403.733 grad(E)=22.715 E(BOND)=1001.360 E(ANGL)=709.748 | | E(DIHE)=609.834 E(IMPR)=79.597 E(VDW )=541.209 E(ELEC)=-13229.128 | | E(HARM)=859.420 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=21.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7720.218 E(kin)=2164.269 temperature=180.256 | | Etotal =-9884.487 grad(E)=20.701 E(BOND)=833.544 E(ANGL)=601.838 | | E(DIHE)=608.350 E(IMPR)=72.492 E(VDW )=602.728 E(ELEC)=-13302.678 | | E(HARM)=676.652 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=18.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=466.494 E(kin)=147.422 temperature=12.278 | | Etotal =396.148 grad(E)=1.988 E(BOND)=90.322 E(ANGL)=79.888 | | E(DIHE)=4.346 E(IMPR)=5.298 E(VDW )=31.854 E(ELEC)=50.690 | | E(HARM)=320.077 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=2.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7231.618 E(kin)=2358.373 temperature=196.423 | | Etotal =-9589.992 grad(E)=23.331 E(BOND)=853.851 E(ANGL)=757.199 | | E(DIHE)=604.546 E(IMPR)=81.274 E(VDW )=629.173 E(ELEC)=-13345.970 | | E(HARM)=804.965 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=19.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7170.733 E(kin)=2420.443 temperature=201.593 | | Etotal =-9591.176 grad(E)=21.997 E(BOND)=887.351 E(ANGL)=688.491 | | E(DIHE)=610.051 E(IMPR)=79.522 E(VDW )=589.427 E(ELEC)=-13267.182 | | E(HARM)=796.467 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=20.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.793 E(kin)=101.458 temperature=8.450 | | Etotal =102.497 grad(E)=1.222 E(BOND)=70.450 E(ANGL)=58.801 | | E(DIHE)=3.608 E(IMPR)=1.598 E(VDW )=38.384 E(ELEC)=73.064 | | E(HARM)=15.153 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7445.476 E(kin)=2292.356 temperature=190.925 | | Etotal =-9737.832 grad(E)=21.349 E(BOND)=860.448 E(ANGL)=645.164 | | E(DIHE)=609.201 E(IMPR)=76.007 E(VDW )=596.078 E(ELEC)=-13284.930 | | E(HARM)=736.559 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=19.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=429.880 E(kin)=180.055 temperature=14.996 | | Etotal =324.388 grad(E)=1.772 E(BOND)=85.349 E(ANGL)=82.444 | | E(DIHE)=4.084 E(IMPR)=5.260 E(VDW )=35.892 E(ELEC)=65.337 | | E(HARM)=234.368 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=2.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7180.621 E(kin)=2466.016 temperature=205.388 | | Etotal =-9646.637 grad(E)=21.374 E(BOND)=870.777 E(ANGL)=640.720 | | E(DIHE)=610.855 E(IMPR)=75.598 E(VDW )=608.878 E(ELEC)=-13213.618 | | E(HARM)=731.864 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=24.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7222.681 E(kin)=2394.524 temperature=199.434 | | Etotal =-9617.204 grad(E)=21.818 E(BOND)=878.811 E(ANGL)=662.760 | | E(DIHE)=608.298 E(IMPR)=78.039 E(VDW )=619.418 E(ELEC)=-13238.154 | | E(HARM)=747.443 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=22.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.825 E(kin)=91.187 temperature=7.595 | | Etotal =91.007 grad(E)=1.196 E(BOND)=62.198 E(ANGL)=44.849 | | E(DIHE)=5.028 E(IMPR)=3.996 E(VDW )=14.160 E(ELEC)=51.454 | | E(HARM)=22.188 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7371.211 E(kin)=2326.412 temperature=193.761 | | Etotal =-9697.623 grad(E)=21.505 E(BOND)=866.569 E(ANGL)=651.030 | | E(DIHE)=608.900 E(IMPR)=76.685 E(VDW )=603.858 E(ELEC)=-13269.338 | | E(HARM)=740.187 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=20.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=366.589 E(kin)=163.415 temperature=13.610 | | Etotal =275.946 grad(E)=1.619 E(BOND)=78.872 E(ANGL)=72.599 | | E(DIHE)=4.442 E(IMPR)=4.968 E(VDW )=32.353 E(ELEC)=64.920 | | E(HARM)=191.858 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=2.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 404306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7236.365 E(kin)=2361.820 temperature=196.710 | | Etotal =-9598.185 grad(E)=22.174 E(BOND)=952.803 E(ANGL)=593.832 | | E(DIHE)=622.749 E(IMPR)=70.254 E(VDW )=648.568 E(ELEC)=-13159.996 | | E(HARM)=647.893 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=20.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7204.773 E(kin)=2409.974 temperature=200.721 | | Etotal =-9614.747 grad(E)=21.872 E(BOND)=874.838 E(ANGL)=654.740 | | E(DIHE)=614.395 E(IMPR)=75.604 E(VDW )=592.543 E(ELEC)=-13202.235 | | E(HARM)=751.413 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=19.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.912 E(kin)=61.642 temperature=5.134 | | Etotal =59.480 grad(E)=0.678 E(BOND)=48.859 E(ANGL)=30.991 | | E(DIHE)=3.342 E(IMPR)=4.627 E(VDW )=25.554 E(ELEC)=44.615 | | E(HARM)=47.383 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7329.601 E(kin)=2347.302 temperature=195.501 | | Etotal =-9676.904 grad(E)=21.597 E(BOND)=868.636 E(ANGL)=651.957 | | E(DIHE)=610.273 E(IMPR)=76.415 E(VDW )=601.029 E(ELEC)=-13252.562 | | E(HARM)=742.994 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=20.343 | | 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)=325.617 E(kin)=149.290 temperature=12.434 | | Etotal =243.478 grad(E)=1.451 E(BOND)=72.630 E(ANGL)=64.774 | | E(DIHE)=4.822 E(IMPR)=4.908 E(VDW )=31.182 E(ELEC)=67.104 | | E(HARM)=167.905 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 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] : 6.04199 -20.64967 -7.74930 velocity [A/ps] : 0.00936 0.01359 -0.01748 ang. mom. [amu A/ps] : 19069.94980 -30622.56783 87103.30355 kin. ener. [Kcal/mol] : 0.13905 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: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1576 atoms have been selected out of 4028 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04199 -20.64967 -7.74930 velocity [A/ps] : 0.01637 0.00744 -0.02103 ang. mom. [amu A/ps] : 87422.62545 11379.11123 66674.58276 kin. ener. [Kcal/mol] : 0.18422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04199 -20.64967 -7.74930 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)=-6633.378 E(kin)=3612.700 temperature=300.893 | | Etotal =-10246.078 grad(E)=21.773 E(BOND)=952.803 E(ANGL)=593.832 | | E(DIHE)=622.749 E(IMPR)=70.254 E(VDW )=648.568 E(ELEC)=-13159.996 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=20.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4802.714 E(kin)=3467.732 temperature=288.819 | | Etotal =-8270.445 grad(E)=28.895 E(BOND)=1388.997 E(ANGL)=1007.540 | | E(DIHE)=615.294 E(IMPR)=86.765 E(VDW )=491.941 E(ELEC)=-13001.499 | | E(HARM)=1114.178 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=22.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5578.014 E(kin)=3302.373 temperature=275.046 | | Etotal =-8880.387 grad(E)=26.812 E(BOND)=1210.910 E(ANGL)=877.951 | | E(DIHE)=613.090 E(IMPR)=82.787 E(VDW )=584.778 E(ELEC)=-13156.016 | | E(HARM)=880.763 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=20.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=604.264 E(kin)=159.612 temperature=13.294 | | Etotal =535.575 grad(E)=1.759 E(BOND)=99.898 E(ANGL)=96.878 | | E(DIHE)=3.855 E(IMPR)=5.192 E(VDW )=65.364 E(ELEC)=85.275 | | E(HARM)=396.657 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=1.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4914.275 E(kin)=3518.828 temperature=293.074 | | Etotal =-8433.102 grad(E)=29.789 E(BOND)=1356.553 E(ANGL)=1031.292 | | E(DIHE)=609.210 E(IMPR)=88.402 E(VDW )=666.394 E(ELEC)=-13316.248 | | E(HARM)=1095.684 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=28.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4841.463 E(kin)=3623.496 temperature=301.792 | | Etotal =-8464.959 grad(E)=28.297 E(BOND)=1315.590 E(ANGL)=984.437 | | E(DIHE)=613.447 E(IMPR)=86.352 E(VDW )=577.893 E(ELEC)=-13105.547 | | E(HARM)=1032.467 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=26.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.234 E(kin)=80.837 temperature=6.733 | | Etotal =88.674 grad(E)=0.955 E(BOND)=47.707 E(ANGL)=57.541 | | E(DIHE)=3.221 E(IMPR)=4.447 E(VDW )=63.689 E(ELEC)=105.284 | | E(HARM)=34.219 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5209.738 E(kin)=3462.935 temperature=288.419 | | Etotal =-8672.673 grad(E)=27.554 E(BOND)=1263.250 E(ANGL)=931.194 | | E(DIHE)=613.268 E(IMPR)=84.569 E(VDW )=581.335 E(ELEC)=-13130.782 | | E(HARM)=956.615 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=23.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=564.702 E(kin)=204.414 temperature=17.025 | | Etotal =436.460 grad(E)=1.598 E(BOND)=94.166 E(ANGL)=95.828 | | E(DIHE)=3.557 E(IMPR)=5.152 E(VDW )=64.624 E(ELEC)=99.071 | | E(HARM)=291.560 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4901.899 E(kin)=3636.159 temperature=302.846 | | Etotal =-8538.058 grad(E)=27.694 E(BOND)=1325.393 E(ANGL)=928.758 | | E(DIHE)=617.660 E(IMPR)=83.661 E(VDW )=589.849 E(ELEC)=-13104.605 | | E(HARM)=997.117 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=20.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4934.925 E(kin)=3600.490 temperature=299.876 | | Etotal =-8535.414 grad(E)=28.081 E(BOND)=1304.025 E(ANGL)=945.079 | | E(DIHE)=610.916 E(IMPR)=83.556 E(VDW )=614.071 E(ELEC)=-13133.662 | | E(HARM)=1012.616 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=22.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.461 E(kin)=69.269 temperature=5.769 | | Etotal =70.476 grad(E)=0.814 E(BOND)=46.063 E(ANGL)=52.288 | | E(DIHE)=3.140 E(IMPR)=2.218 E(VDW )=43.874 E(ELEC)=109.463 | | E(HARM)=39.324 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5118.134 E(kin)=3508.786 temperature=292.238 | | Etotal =-8626.920 grad(E)=27.730 E(BOND)=1276.841 E(ANGL)=935.822 | | E(DIHE)=612.484 E(IMPR)=84.232 E(VDW )=592.247 E(ELEC)=-13131.742 | | E(HARM)=975.282 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=23.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=479.049 E(kin)=183.469 temperature=15.281 | | Etotal =364.473 grad(E)=1.409 E(BOND)=83.596 E(ANGL)=84.120 | | E(DIHE)=3.599 E(IMPR)=4.423 E(VDW )=60.531 E(ELEC)=102.661 | | E(HARM)=240.591 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4926.346 E(kin)=3647.915 temperature=303.826 | | Etotal =-8574.261 grad(E)=27.427 E(BOND)=1300.906 E(ANGL)=872.274 | | E(DIHE)=627.612 E(IMPR)=73.926 E(VDW )=650.695 E(ELEC)=-13034.525 | | E(HARM)=904.590 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=23.177 | | 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)=-4939.485 E(kin)=3607.160 temperature=300.431 | | Etotal =-8546.645 grad(E)=28.031 E(BOND)=1301.545 E(ANGL)=943.348 | | E(DIHE)=624.404 E(IMPR)=87.947 E(VDW )=566.129 E(ELEC)=-13091.497 | | E(HARM)=993.500 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.018 E(kin)=58.783 temperature=4.896 | | Etotal =59.208 grad(E)=0.633 E(BOND)=37.050 E(ANGL)=45.027 | | E(DIHE)=3.826 E(IMPR)=5.424 E(VDW )=31.641 E(ELEC)=30.954 | | E(HARM)=39.398 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5073.472 E(kin)=3533.380 temperature=294.286 | | Etotal =-8606.851 grad(E)=27.805 E(BOND)=1283.017 E(ANGL)=937.704 | | E(DIHE)=615.464 E(IMPR)=85.160 E(VDW )=585.718 E(ELEC)=-13121.681 | | E(HARM)=979.837 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=23.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=422.190 E(kin)=167.105 temperature=13.918 | | Etotal =318.928 grad(E)=1.267 E(BOND)=75.490 E(ANGL)=76.319 | | E(DIHE)=6.325 E(IMPR)=4.962 E(VDW )=55.912 E(ELEC)=91.911 | | E(HARM)=209.435 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=3.730 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04064 -20.65329 -7.74608 velocity [A/ps] : -0.04287 0.02345 0.00275 ang. mom. [amu A/ps] : -23959.13425 -23470.19898 194669.15541 kin. ener. [Kcal/mol] : 0.57644 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: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1576 atoms have been selected out of 4028 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04064 -20.65329 -7.74608 velocity [A/ps] : 0.01388 -0.02820 0.03243 ang. mom. [amu A/ps] : 35566.36510 195608.68867 -53282.82345 kin. ener. [Kcal/mol] : 0.49094 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04064 -20.65329 -7.74608 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)=-4649.144 E(kin)=4829.707 temperature=402.254 | | Etotal =-9478.850 grad(E)=27.009 E(BOND)=1300.906 E(ANGL)=872.274 | | E(DIHE)=627.612 E(IMPR)=73.926 E(VDW )=650.695 E(ELEC)=-13034.525 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=23.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2395.399 E(kin)=4667.115 temperature=388.712 | | Etotal =-7062.514 grad(E)=33.611 E(BOND)=1814.646 E(ANGL)=1232.869 | | E(DIHE)=619.331 E(IMPR)=91.660 E(VDW )=524.279 E(ELEC)=-12874.839 | | E(HARM)=1486.187 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=30.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3367.880 E(kin)=4431.903 temperature=369.122 | | Etotal =-7799.783 grad(E)=31.732 E(BOND)=1616.060 E(ANGL)=1132.660 | | E(DIHE)=619.179 E(IMPR)=88.402 E(VDW )=585.761 E(ELEC)=-12982.915 | | E(HARM)=1106.735 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=28.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=756.477 E(kin)=185.936 temperature=15.486 | | Etotal =679.259 grad(E)=1.637 E(BOND)=116.234 E(ANGL)=96.116 | | E(DIHE)=3.949 E(IMPR)=8.081 E(VDW )=64.016 E(ELEC)=70.967 | | E(HARM)=510.874 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=4.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2586.084 E(kin)=4737.466 temperature=394.572 | | Etotal =-7323.550 grad(E)=34.234 E(BOND)=1721.750 E(ANGL)=1347.780 | | E(DIHE)=609.809 E(IMPR)=96.876 E(VDW )=669.326 E(ELEC)=-13072.079 | | E(HARM)=1274.161 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=25.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.790 E(kin)=4837.790 temperature=402.927 | | Etotal =-7307.580 grad(E)=33.347 E(BOND)=1753.457 E(ANGL)=1238.547 | | E(DIHE)=618.389 E(IMPR)=94.043 E(VDW )=576.722 E(ELEC)=-12892.358 | | E(HARM)=1268.362 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=29.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.359 E(kin)=83.473 temperature=6.952 | | Etotal =113.878 grad(E)=0.854 E(BOND)=49.463 E(ANGL)=57.732 | | E(DIHE)=6.380 E(IMPR)=3.484 E(VDW )=42.661 E(ELEC)=85.341 | | E(HARM)=73.102 E(CDIH)=1.932 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2918.835 E(kin)=4634.846 temperature=386.025 | | Etotal =-7553.681 grad(E)=32.540 E(BOND)=1684.758 E(ANGL)=1185.603 | | E(DIHE)=618.784 E(IMPR)=91.222 E(VDW )=581.242 E(ELEC)=-12937.637 | | E(HARM)=1187.549 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=28.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=700.489 E(kin)=248.910 temperature=20.731 | | Etotal =545.661 grad(E)=1.535 E(BOND)=112.686 E(ANGL)=95.334 | | E(DIHE)=5.320 E(IMPR)=6.832 E(VDW )=54.584 E(ELEC)=90.608 | | E(HARM)=373.763 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=4.572 | | 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 405029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2495.121 E(kin)=4770.672 temperature=397.337 | | Etotal =-7265.793 grad(E)=33.083 E(BOND)=1698.411 E(ANGL)=1295.793 | | E(DIHE)=613.325 E(IMPR)=95.146 E(VDW )=523.178 E(ELEC)=-12793.950 | | E(HARM)=1266.065 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=28.248 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2562.834 E(kin)=4786.320 temperature=398.641 | | Etotal =-7349.154 grad(E)=33.170 E(BOND)=1726.350 E(ANGL)=1259.532 | | E(DIHE)=612.581 E(IMPR)=94.675 E(VDW )=578.122 E(ELEC)=-12918.163 | | E(HARM)=1264.223 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=28.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.354 E(kin)=69.977 temperature=5.828 | | Etotal =78.228 grad(E)=0.723 E(BOND)=48.639 E(ANGL)=51.796 | | E(DIHE)=3.043 E(IMPR)=4.933 E(VDW )=55.432 E(ELEC)=105.456 | | E(HARM)=21.834 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2800.168 E(kin)=4685.338 temperature=390.230 | | Etotal =-7485.506 grad(E)=32.750 E(BOND)=1698.622 E(ANGL)=1210.246 | | E(DIHE)=616.716 E(IMPR)=92.373 E(VDW )=580.202 E(ELEC)=-12931.146 | | E(HARM)=1213.107 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=28.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=596.226 E(kin)=219.169 temperature=18.254 | | Etotal =458.075 grad(E)=1.354 E(BOND)=98.175 E(ANGL)=90.377 | | E(DIHE)=5.523 E(IMPR)=6.471 E(VDW )=54.888 E(ELEC)=96.252 | | E(HARM)=307.568 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2599.406 E(kin)=4874.732 temperature=406.004 | | Etotal =-7474.138 grad(E)=32.775 E(BOND)=1730.678 E(ANGL)=1098.333 | | E(DIHE)=627.226 E(IMPR)=78.597 E(VDW )=634.524 E(ELEC)=-12799.162 | | E(HARM)=1115.085 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=35.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.480 E(kin)=4823.816 temperature=401.763 | | Etotal =-7344.296 grad(E)=33.227 E(BOND)=1732.122 E(ANGL)=1227.326 | | E(DIHE)=617.786 E(IMPR)=90.253 E(VDW )=568.009 E(ELEC)=-12882.556 | | E(HARM)=1266.207 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.201 E(kin)=52.173 temperature=4.345 | | Etotal =68.151 grad(E)=0.502 E(BOND)=46.971 E(ANGL)=54.101 | | E(DIHE)=5.777 E(IMPR)=4.618 E(VDW )=37.760 E(ELEC)=59.624 | | E(HARM)=62.819 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=3.730 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2730.246 E(kin)=4719.957 temperature=393.113 | | Etotal =-7450.203 grad(E)=32.869 E(BOND)=1706.997 E(ANGL)=1214.516 | | E(DIHE)=616.984 E(IMPR)=91.843 E(VDW )=577.153 E(ELEC)=-12918.998 | | E(HARM)=1226.382 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=29.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=530.619 E(kin)=200.755 temperature=16.720 | | Etotal =402.833 grad(E)=1.217 E(BOND)=89.391 E(ANGL)=83.141 | | E(DIHE)=5.607 E(IMPR)=6.131 E(VDW )=51.418 E(ELEC)=90.993 | | E(HARM)=269.191 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04209 -20.64583 -7.74235 velocity [A/ps] : 0.01007 -0.05999 0.00905 ang. mom. [amu A/ps] : 83370.69310-115941.89529 29097.30203 kin. ener. [Kcal/mol] : 0.91030 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: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1576 atoms have been selected out of 4028 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04209 -20.64583 -7.74235 velocity [A/ps] : 0.02320 -0.02058 0.07994 ang. mom. [amu A/ps] : -91757.61292 72779.24530-185608.62183 kin. ener. [Kcal/mol] : 1.76956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04209 -20.64583 -7.74235 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)=-2667.440 E(kin)=5921.784 temperature=493.210 | | Etotal =-8589.223 grad(E)=32.234 E(BOND)=1730.678 E(ANGL)=1098.333 | | E(DIHE)=627.226 E(IMPR)=78.597 E(VDW )=634.524 E(ELEC)=-12799.162 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=35.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-40.930 E(kin)=5829.089 temperature=485.490 | | Etotal =-5870.019 grad(E)=38.419 E(BOND)=2200.608 E(ANGL)=1589.239 | | E(DIHE)=610.675 E(IMPR)=104.321 E(VDW )=447.062 E(ELEC)=-12573.514 | | E(HARM)=1707.508 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=37.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1180.437 E(kin)=5571.846 temperature=464.065 | | Etotal =-6752.283 grad(E)=36.536 E(BOND)=2009.432 E(ANGL)=1448.789 | | E(DIHE)=613.381 E(IMPR)=94.642 E(VDW )=560.582 E(ELEC)=-12761.453 | | E(HARM)=1240.153 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=36.083 | | 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)=870.662 E(kin)=197.100 temperature=16.416 | | Etotal =783.350 grad(E)=1.562 E(BOND)=136.905 E(ANGL)=127.600 | | E(DIHE)=7.479 E(IMPR)=6.554 E(VDW )=104.607 E(ELEC)=107.230 | | E(HARM)=569.178 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-145.387 E(kin)=5956.073 temperature=496.066 | | Etotal =-6101.460 grad(E)=38.446 E(BOND)=2128.957 E(ANGL)=1653.558 | | E(DIHE)=615.864 E(IMPR)=109.202 E(VDW )=675.936 E(ELEC)=-12862.172 | | E(HARM)=1537.316 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=35.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-65.767 E(kin)=6024.242 temperature=501.744 | | Etotal =-6090.009 grad(E)=38.356 E(BOND)=2178.857 E(ANGL)=1591.402 | | E(DIHE)=613.086 E(IMPR)=107.570 E(VDW )=527.922 E(ELEC)=-12655.100 | | E(HARM)=1506.061 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=32.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.732 E(kin)=74.353 temperature=6.193 | | Etotal =97.622 grad(E)=0.542 E(BOND)=39.690 E(ANGL)=45.727 | | E(DIHE)=3.572 E(IMPR)=3.111 E(VDW )=71.624 E(ELEC)=94.428 | | E(HARM)=67.853 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=4.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-623.102 E(kin)=5798.044 temperature=482.904 | | Etotal =-6421.146 grad(E)=37.446 E(BOND)=2094.145 E(ANGL)=1520.096 | | E(DIHE)=613.234 E(IMPR)=101.106 E(VDW )=544.252 E(ELEC)=-12708.276 | | E(HARM)=1373.107 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=34.433 | | 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 100 steps ----------------------- | E(kin)+E(total)=831.751 E(kin)=270.839 temperature=22.557 | | Etotal =649.027 grad(E)=1.481 E(BOND)=131.663 E(ANGL)=119.461 | | E(DIHE)=5.863 E(IMPR)=8.252 E(VDW )=91.121 E(ELEC)=114.172 | | E(HARM)=426.568 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-180.614 E(kin)=5943.521 temperature=495.021 | | Etotal =-6124.135 grad(E)=37.700 E(BOND)=2154.939 E(ANGL)=1540.006 | | E(DIHE)=624.569 E(IMPR)=96.116 E(VDW )=541.877 E(ELEC)=-12579.151 | | E(HARM)=1444.818 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=42.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-165.983 E(kin)=6007.422 temperature=500.343 | | Etotal =-6173.405 grad(E)=38.142 E(BOND)=2158.565 E(ANGL)=1540.447 | | E(DIHE)=616.945 E(IMPR)=101.484 E(VDW )=577.639 E(ELEC)=-12704.938 | | E(HARM)=1493.305 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=35.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.214 E(kin)=56.203 temperature=4.681 | | Etotal =60.200 grad(E)=0.417 E(BOND)=35.118 E(ANGL)=40.816 | | E(DIHE)=3.056 E(IMPR)=4.682 E(VDW )=49.599 E(ELEC)=101.184 | | E(HARM)=51.684 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=4.934 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-470.729 E(kin)=5867.837 temperature=488.717 | | Etotal =-6338.565 grad(E)=37.678 E(BOND)=2115.618 E(ANGL)=1526.880 | | E(DIHE)=614.471 E(IMPR)=101.232 E(VDW )=555.381 E(ELEC)=-12707.163 | | E(HARM)=1413.173 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=34.835 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=712.703 E(kin)=244.331 temperature=20.350 | | Etotal =543.756 grad(E)=1.276 E(BOND)=113.535 E(ANGL)=100.803 | | E(DIHE)=5.393 E(IMPR)=7.262 E(VDW )=81.259 E(ELEC)=110.024 | | E(HARM)=354.130 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=4.852 | | 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 404042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-97.393 E(kin)=6129.988 temperature=510.551 | | Etotal =-6227.381 grad(E)=37.846 E(BOND)=2174.845 E(ANGL)=1507.305 | | E(DIHE)=635.721 E(IMPR)=106.611 E(VDW )=580.822 E(ELEC)=-12690.514 | | E(HARM)=1418.971 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=30.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-66.891 E(kin)=5995.516 temperature=499.351 | | Etotal =-6062.406 grad(E)=38.288 E(BOND)=2174.495 E(ANGL)=1555.876 | | E(DIHE)=630.005 E(IMPR)=108.062 E(VDW )=550.791 E(ELEC)=-12617.563 | | E(HARM)=1491.775 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=36.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.880 E(kin)=65.881 temperature=5.487 | | Etotal =60.943 grad(E)=0.381 E(BOND)=33.576 E(ANGL)=25.403 | | E(DIHE)=4.409 E(IMPR)=5.846 E(VDW )=22.873 E(ELEC)=38.304 | | E(HARM)=30.397 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=3.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-369.769 E(kin)=5899.756 temperature=491.376 | | Etotal =-6269.526 grad(E)=37.831 E(BOND)=2130.337 E(ANGL)=1534.129 | | E(DIHE)=618.354 E(IMPR)=102.939 E(VDW )=554.234 E(ELEC)=-12684.763 | | E(HARM)=1432.823 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=35.201 | | 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 200 steps ----------------------- | E(kin)+E(total)=641.749 E(kin)=221.167 temperature=18.420 | | Etotal =486.807 grad(E)=1.152 E(BOND)=102.954 E(ANGL)=89.107 | | E(DIHE)=8.481 E(IMPR)=7.540 E(VDW )=71.324 E(ELEC)=104.648 | | E(HARM)=308.942 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=4.662 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.04063 0.03614 0.04790 ang. mom. [amu A/ps] : 97969.43201 18290.48068 76646.68718 kin. ener. [Kcal/mol] : 1.26400 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: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4028 SELRPN: 0 atoms have been selected out of 4028 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.03467 -0.02453 0.03240 ang. mom. [amu A/ps] : -1099.89483 -69945.97814-128030.23327 kin. ener. [Kcal/mol] : 0.68685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 10395 exclusions, 3543 interactions(1-4) and 6852 GB exclusions NBONDS: found 404191 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)=-400.619 E(kin)=5974.291 temperature=497.584 | | Etotal =-6374.910 grad(E)=37.391 E(BOND)=2174.845 E(ANGL)=1507.305 | | E(DIHE)=1907.163 E(IMPR)=106.611 E(VDW )=580.822 E(ELEC)=-12690.514 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=30.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-669.892 E(kin)=6111.718 temperature=509.030 | | Etotal =-6781.610 grad(E)=36.741 E(BOND)=2002.218 E(ANGL)=1722.321 | | E(DIHE)=1495.909 E(IMPR)=117.200 E(VDW )=430.119 E(ELEC)=-12626.367 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=62.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-412.528 E(kin)=6038.755 temperature=502.953 | | Etotal =-6451.283 grad(E)=37.457 E(BOND)=2074.694 E(ANGL)=1685.343 | | E(DIHE)=1676.483 E(IMPR)=117.919 E(VDW )=584.518 E(ELEC)=-12645.443 | | E(HARM)=0.000 E(CDIH)=12.008 E(NCS )=0.000 E(NOE )=43.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.510 E(kin)=82.416 temperature=6.864 | | Etotal =156.894 grad(E)=0.438 E(BOND)=56.521 E(ANGL)=64.960 | | E(DIHE)=111.923 E(IMPR)=8.358 E(VDW )=77.395 E(ELEC)=38.918 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=11.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1045.960 E(kin)=5932.827 temperature=494.130 | | Etotal =-6978.787 grad(E)=37.081 E(BOND)=1983.129 E(ANGL)=1835.986 | | E(DIHE)=1477.789 E(IMPR)=114.450 E(VDW )=373.182 E(ELEC)=-12837.186 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=59.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-949.298 E(kin)=6046.983 temperature=503.638 | | Etotal =-6996.281 grad(E)=36.699 E(BOND)=1995.488 E(ANGL)=1727.183 | | E(DIHE)=1449.584 E(IMPR)=128.449 E(VDW )=385.397 E(ELEC)=-12753.686 | | E(HARM)=0.000 E(CDIH)=13.252 E(NCS )=0.000 E(NOE )=58.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.853 E(kin)=77.277 temperature=6.436 | | Etotal =105.549 grad(E)=0.457 E(BOND)=59.924 E(ANGL)=52.994 | | E(DIHE)=22.868 E(IMPR)=8.426 E(VDW )=21.939 E(ELEC)=80.193 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-680.913 E(kin)=6042.869 temperature=503.295 | | Etotal =-6723.782 grad(E)=37.078 E(BOND)=2035.091 E(ANGL)=1706.263 | | E(DIHE)=1563.034 E(IMPR)=123.184 E(VDW )=484.958 E(ELEC)=-12699.564 | | E(HARM)=0.000 E(CDIH)=12.630 E(NCS )=0.000 E(NOE )=50.623 | | 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 100 steps ----------------------- | E(kin)+E(total)=291.016 E(kin)=79.994 temperature=6.662 | | Etotal =303.535 grad(E)=0.586 E(BOND)=70.435 E(ANGL)=62.863 | | E(DIHE)=139.268 E(IMPR)=9.907 E(VDW )=114.665 E(ELEC)=83.078 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=11.358 | | 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 408059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1237.183 E(kin)=6078.888 temperature=506.295 | | Etotal =-7316.070 grad(E)=36.111 E(BOND)=1841.628 E(ANGL)=1754.560 | | E(DIHE)=1459.829 E(IMPR)=142.665 E(VDW )=496.599 E(ELEC)=-13093.032 | | E(HARM)=0.000 E(CDIH)=19.144 E(NCS )=0.000 E(NOE )=62.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1177.756 E(kin)=6029.173 temperature=502.155 | | Etotal =-7206.929 grad(E)=36.356 E(BOND)=1955.843 E(ANGL)=1742.659 | | E(DIHE)=1461.117 E(IMPR)=129.490 E(VDW )=451.609 E(ELEC)=-13023.047 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=61.787 | | 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 50 steps ----------------------- | E(kin)+E(total)=70.296 E(kin)=55.636 temperature=4.634 | | Etotal =75.039 grad(E)=0.387 E(BOND)=60.043 E(ANGL)=29.765 | | E(DIHE)=8.040 E(IMPR)=9.114 E(VDW )=31.181 E(ELEC)=79.113 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=11.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-846.528 E(kin)=6038.304 temperature=502.915 | | Etotal =-6884.831 grad(E)=36.838 E(BOND)=2008.675 E(ANGL)=1718.395 | | E(DIHE)=1529.061 E(IMPR)=125.286 E(VDW )=473.842 E(ELEC)=-12807.392 | | E(HARM)=0.000 E(CDIH)=12.957 E(NCS )=0.000 E(NOE )=54.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=336.101 E(kin)=73.072 temperature=6.086 | | Etotal =339.371 grad(E)=0.629 E(BOND)=76.842 E(ANGL)=56.782 | | E(DIHE)=123.532 E(IMPR)=10.097 E(VDW )=96.626 E(ELEC)=173.035 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=12.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 412568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1464.263 E(kin)=6069.337 temperature=505.500 | | Etotal =-7533.600 grad(E)=35.985 E(BOND)=1898.034 E(ANGL)=1701.253 | | E(DIHE)=1418.743 E(IMPR)=136.171 E(VDW )=499.616 E(ELEC)=-13261.740 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=59.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1364.520 E(kin)=6032.273 temperature=502.413 | | Etotal =-7396.793 grad(E)=36.130 E(BOND)=1931.241 E(ANGL)=1710.709 | | E(DIHE)=1435.577 E(IMPR)=142.918 E(VDW )=478.591 E(ELEC)=-13176.975 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=66.473 | | 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)=75.390 E(kin)=40.869 temperature=3.404 | | Etotal =83.400 grad(E)=0.362 E(BOND)=42.065 E(ANGL)=31.949 | | E(DIHE)=10.495 E(IMPR)=4.924 E(VDW )=35.455 E(ELEC)=87.766 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-976.026 E(kin)=6036.796 temperature=502.789 | | Etotal =-7012.821 grad(E)=36.661 E(BOND)=1989.317 E(ANGL)=1716.474 | | E(DIHE)=1505.690 E(IMPR)=129.694 E(VDW )=475.029 E(ELEC)=-12899.788 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=57.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=369.395 E(kin)=66.551 temperature=5.543 | | Etotal =370.491 grad(E)=0.650 E(BOND)=77.428 E(ANGL)=51.811 | | E(DIHE)=114.505 E(IMPR)=11.867 E(VDW )=85.562 E(ELEC)=223.590 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=13.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 418925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1717.547 E(kin)=6046.596 temperature=503.606 | | Etotal =-7764.143 grad(E)=35.280 E(BOND)=1828.955 E(ANGL)=1695.098 | | E(DIHE)=1391.815 E(IMPR)=150.809 E(VDW )=393.106 E(ELEC)=-13285.393 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=50.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1615.748 E(kin)=6032.422 temperature=502.425 | | Etotal =-7648.170 grad(E)=35.823 E(BOND)=1903.397 E(ANGL)=1726.521 | | E(DIHE)=1400.429 E(IMPR)=137.687 E(VDW )=489.093 E(ELEC)=-13377.688 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=59.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.606 E(kin)=32.558 temperature=2.712 | | Etotal =69.640 grad(E)=0.231 E(BOND)=45.381 E(ANGL)=30.606 | | E(DIHE)=13.191 E(IMPR)=5.350 E(VDW )=33.996 E(ELEC)=49.836 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1103.970 E(kin)=6035.921 temperature=502.717 | | Etotal =-7139.891 grad(E)=36.493 E(BOND)=1972.133 E(ANGL)=1718.483 | | E(DIHE)=1484.638 E(IMPR)=131.293 E(VDW )=477.842 E(ELEC)=-12995.368 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=57.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=419.126 E(kin)=61.305 temperature=5.106 | | Etotal =418.769 grad(E)=0.679 E(BOND)=79.932 E(ANGL)=48.487 | | E(DIHE)=110.890 E(IMPR)=11.340 E(VDW )=78.227 E(ELEC)=277.548 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=12.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 424898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1829.266 E(kin)=6019.281 temperature=501.331 | | Etotal =-7848.547 grad(E)=35.694 E(BOND)=1857.600 E(ANGL)=1702.683 | | E(DIHE)=1434.033 E(IMPR)=136.692 E(VDW )=476.872 E(ELEC)=-13536.441 | | E(HARM)=0.000 E(CDIH)=15.019 E(NCS )=0.000 E(NOE )=64.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1735.904 E(kin)=6017.642 temperature=501.194 | | Etotal =-7753.545 grad(E)=35.668 E(BOND)=1890.038 E(ANGL)=1745.709 | | E(DIHE)=1413.683 E(IMPR)=139.684 E(VDW )=423.288 E(ELEC)=-13442.031 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=62.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.710 E(kin)=37.629 temperature=3.134 | | Etotal =57.351 grad(E)=0.311 E(BOND)=40.177 E(ANGL)=34.180 | | E(DIHE)=10.587 E(IMPR)=3.884 E(VDW )=30.718 E(ELEC)=82.662 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1209.292 E(kin)=6032.875 temperature=502.463 | | Etotal =-7242.167 grad(E)=36.356 E(BOND)=1958.450 E(ANGL)=1723.021 | | E(DIHE)=1472.812 E(IMPR)=132.691 E(VDW )=468.749 E(ELEC)=-13069.811 | | E(HARM)=0.000 E(CDIH)=13.393 E(NCS )=0.000 E(NOE )=58.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=449.444 E(kin)=58.432 temperature=4.867 | | Etotal =446.082 grad(E)=0.704 E(BOND)=80.805 E(ANGL)=47.506 | | E(DIHE)=104.715 E(IMPR)=10.930 E(VDW )=75.301 E(ELEC)=305.028 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=11.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 432844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1936.006 E(kin)=5962.280 temperature=496.583 | | Etotal =-7898.286 grad(E)=35.638 E(BOND)=1847.750 E(ANGL)=1727.001 | | E(DIHE)=1421.699 E(IMPR)=152.915 E(VDW )=499.103 E(ELEC)=-13625.620 | | E(HARM)=0.000 E(CDIH)=19.528 E(NCS )=0.000 E(NOE )=59.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.549 E(kin)=6015.600 temperature=501.024 | | Etotal =-7931.149 grad(E)=35.259 E(BOND)=1860.918 E(ANGL)=1703.600 | | E(DIHE)=1427.290 E(IMPR)=154.695 E(VDW )=477.532 E(ELEC)=-13619.541 | | E(HARM)=0.000 E(CDIH)=11.372 E(NCS )=0.000 E(NOE )=52.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.889 E(kin)=35.661 temperature=2.970 | | Etotal =37.622 grad(E)=0.328 E(BOND)=38.303 E(ANGL)=30.466 | | E(DIHE)=7.006 E(IMPR)=7.335 E(VDW )=22.145 E(ELEC)=32.789 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1310.186 E(kin)=6030.407 temperature=502.257 | | Etotal =-7340.593 grad(E)=36.199 E(BOND)=1944.517 E(ANGL)=1720.246 | | E(DIHE)=1466.309 E(IMPR)=135.835 E(VDW )=470.004 E(ELEC)=-13148.344 | | E(HARM)=0.000 E(CDIH)=13.104 E(NCS )=0.000 E(NOE )=57.736 | | 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 350 steps ----------------------- | E(kin)+E(total)=484.104 E(kin)=56.078 temperature=4.671 | | Etotal =478.425 grad(E)=0.766 E(BOND)=83.493 E(ANGL)=45.970 | | E(DIHE)=98.282 E(IMPR)=13.014 E(VDW )=70.283 E(ELEC)=341.919 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=10.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1932.965 E(kin)=6023.421 temperature=501.675 | | Etotal =-7956.386 grad(E)=34.796 E(BOND)=1780.834 E(ANGL)=1736.994 | | E(DIHE)=1399.069 E(IMPR)=142.854 E(VDW )=482.454 E(ELEC)=-13565.077 | | E(HARM)=0.000 E(CDIH)=8.392 E(NCS )=0.000 E(NOE )=58.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.756 E(kin)=6002.842 temperature=499.962 | | Etotal =-7922.598 grad(E)=35.193 E(BOND)=1856.590 E(ANGL)=1733.709 | | E(DIHE)=1410.357 E(IMPR)=151.863 E(VDW )=468.659 E(ELEC)=-13620.039 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=62.370 | | 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)=12.843 E(kin)=28.960 temperature=2.412 | | Etotal =30.124 grad(E)=0.212 E(BOND)=30.275 E(ANGL)=31.142 | | E(DIHE)=7.636 E(IMPR)=5.235 E(VDW )=15.810 E(ELEC)=22.290 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=7.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1386.382 E(kin)=6026.961 temperature=501.970 | | Etotal =-7413.344 grad(E)=36.073 E(BOND)=1933.526 E(ANGL)=1721.929 | | E(DIHE)=1459.315 E(IMPR)=137.838 E(VDW )=469.836 E(ELEC)=-13207.306 | | E(HARM)=0.000 E(CDIH)=13.203 E(NCS )=0.000 E(NOE )=58.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=495.705 E(kin)=54.218 temperature=4.516 | | Etotal =487.279 grad(E)=0.794 E(BOND)=84.023 E(ANGL)=44.611 | | E(DIHE)=93.817 E(IMPR)=13.406 E(VDW )=65.982 E(ELEC)=355.939 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=10.694 | | 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 449094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2047.410 E(kin)=6039.089 temperature=502.980 | | Etotal =-8086.499 grad(E)=34.909 E(BOND)=1821.560 E(ANGL)=1704.198 | | E(DIHE)=1373.806 E(IMPR)=154.296 E(VDW )=508.009 E(ELEC)=-13736.542 | | E(HARM)=0.000 E(CDIH)=13.289 E(NCS )=0.000 E(NOE )=74.885 | | 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)=-1976.415 E(kin)=6018.711 temperature=501.283 | | Etotal =-7995.126 grad(E)=35.071 E(BOND)=1847.267 E(ANGL)=1708.203 | | E(DIHE)=1391.488 E(IMPR)=143.941 E(VDW )=490.280 E(ELEC)=-13656.878 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=67.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.178 E(kin)=36.628 temperature=3.051 | | Etotal =55.900 grad(E)=0.204 E(BOND)=31.834 E(ANGL)=33.269 | | E(DIHE)=11.293 E(IMPR)=5.419 E(VDW )=38.956 E(ELEC)=56.195 | | E(HARM)=0.000 E(CDIH)=4.702 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 450 steps ----------------------------- | E(kin)+E(total)=-1451.942 E(kin)=6026.045 temperature=501.894 | | Etotal =-7477.986 grad(E)=35.962 E(BOND)=1923.942 E(ANGL)=1720.404 | | E(DIHE)=1451.779 E(IMPR)=138.516 E(VDW )=472.108 E(ELEC)=-13257.258 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=59.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=502.976 E(kin)=52.619 temperature=4.383 | | Etotal =494.808 grad(E)=0.815 E(BOND)=84.397 E(ANGL)=43.710 | | E(DIHE)=91.062 E(IMPR)=12.911 E(VDW )=63.873 E(ELEC)=364.593 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=10.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2101.069 E(kin)=6001.552 temperature=499.854 | | Etotal =-8102.621 grad(E)=34.973 E(BOND)=1771.818 E(ANGL)=1762.442 | | E(DIHE)=1355.543 E(IMPR)=150.537 E(VDW )=427.758 E(ELEC)=-13629.298 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=48.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.545 E(kin)=6009.200 temperature=500.491 | | Etotal =-8130.746 grad(E)=34.885 E(BOND)=1835.628 E(ANGL)=1702.779 | | E(DIHE)=1367.939 E(IMPR)=146.087 E(VDW )=461.808 E(ELEC)=-13718.993 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=61.767 | | 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)=33.081 E(kin)=39.619 temperature=3.300 | | Etotal =43.134 grad(E)=0.205 E(BOND)=36.824 E(ANGL)=31.450 | | E(DIHE)=9.643 E(IMPR)=7.632 E(VDW )=31.172 E(ELEC)=39.747 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=8.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1518.902 E(kin)=6024.360 temperature=501.754 | | Etotal =-7543.262 grad(E)=35.854 E(BOND)=1915.110 E(ANGL)=1718.642 | | E(DIHE)=1443.395 E(IMPR)=139.273 E(VDW )=471.078 E(ELEC)=-13303.432 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=59.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=517.831 E(kin)=51.715 temperature=4.307 | | Etotal =508.809 grad(E)=0.840 E(BOND)=85.136 E(ANGL)=42.970 | | E(DIHE)=90.028 E(IMPR)=12.689 E(VDW )=61.470 E(ELEC)=372.802 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=10.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2123.535 E(kin)=5996.700 temperature=499.450 | | Etotal =-8120.235 grad(E)=34.780 E(BOND)=1833.798 E(ANGL)=1743.909 | | E(DIHE)=1387.618 E(IMPR)=138.449 E(VDW )=457.706 E(ELEC)=-13779.257 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=79.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2072.271 E(kin)=6005.916 temperature=500.218 | | Etotal =-8078.187 grad(E)=34.970 E(BOND)=1848.181 E(ANGL)=1729.112 | | E(DIHE)=1389.171 E(IMPR)=146.344 E(VDW )=425.376 E(ELEC)=-13689.149 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=61.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.027 E(kin)=50.424 temperature=4.200 | | Etotal =53.766 grad(E)=0.192 E(BOND)=36.592 E(ANGL)=33.135 | | E(DIHE)=14.085 E(IMPR)=6.886 E(VDW )=12.604 E(ELEC)=42.319 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=5.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1569.208 E(kin)=6022.683 temperature=501.614 | | Etotal =-7591.892 grad(E)=35.774 E(BOND)=1909.026 E(ANGL)=1719.593 | | E(DIHE)=1438.465 E(IMPR)=139.916 E(VDW )=466.923 E(ELEC)=-13338.497 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=59.781 | | 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 550 steps ----------------------- | E(kin)+E(total)=518.792 E(kin)=51.870 temperature=4.320 | | Etotal =509.178 grad(E)=0.842 E(BOND)=84.149 E(ANGL)=42.278 | | E(DIHE)=87.345 E(IMPR)=12.442 E(VDW )=60.184 E(ELEC)=372.566 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=10.152 | | 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 472323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2189.956 E(kin)=6023.382 temperature=501.672 | | Etotal =-8213.338 grad(E)=34.552 E(BOND)=1805.879 E(ANGL)=1732.671 | | E(DIHE)=1381.906 E(IMPR)=143.074 E(VDW )=478.190 E(ELEC)=-13804.084 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=42.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.005 E(kin)=6011.703 temperature=500.700 | | Etotal =-8188.708 grad(E)=34.778 E(BOND)=1841.112 E(ANGL)=1708.142 | | E(DIHE)=1382.733 E(IMPR)=137.820 E(VDW )=486.259 E(ELEC)=-13817.405 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=57.823 | | 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)=30.804 E(kin)=35.977 temperature=2.996 | | Etotal =41.773 grad(E)=0.237 E(BOND)=46.310 E(ANGL)=36.545 | | E(DIHE)=4.226 E(IMPR)=5.610 E(VDW )=17.409 E(ELEC)=14.042 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=12.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1619.858 E(kin)=6021.768 temperature=501.538 | | Etotal =-7641.626 grad(E)=35.691 E(BOND)=1903.366 E(ANGL)=1718.639 | | E(DIHE)=1433.821 E(IMPR)=139.741 E(VDW )=468.534 E(ELEC)=-13378.406 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=59.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=524.419 E(kin)=50.827 temperature=4.233 | | Etotal =514.793 grad(E)=0.855 E(BOND)=83.798 E(ANGL)=41.950 | | E(DIHE)=85.042 E(IMPR)=12.036 E(VDW )=58.087 E(ELEC)=380.493 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=10.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2231.354 E(kin)=6012.727 temperature=500.785 | | Etotal =-8244.081 grad(E)=34.741 E(BOND)=1839.460 E(ANGL)=1716.684 | | E(DIHE)=1313.918 E(IMPR)=144.718 E(VDW )=310.145 E(ELEC)=-13648.752 | | E(HARM)=0.000 E(CDIH)=18.293 E(NCS )=0.000 E(NOE )=61.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.657 E(kin)=6008.362 temperature=500.421 | | Etotal =-8218.019 grad(E)=34.766 E(BOND)=1834.954 E(ANGL)=1735.886 | | E(DIHE)=1340.115 E(IMPR)=150.160 E(VDW )=415.413 E(ELEC)=-13767.945 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=60.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.219 E(kin)=37.987 temperature=3.164 | | Etotal =49.949 grad(E)=0.195 E(BOND)=36.595 E(ANGL)=33.534 | | E(DIHE)=18.540 E(IMPR)=4.454 E(VDW )=59.917 E(ELEC)=57.290 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=11.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1665.227 E(kin)=6020.737 temperature=501.452 | | Etotal =-7685.964 grad(E)=35.620 E(BOND)=1898.104 E(ANGL)=1719.966 | | E(DIHE)=1426.613 E(IMPR)=140.543 E(VDW )=464.448 E(ELEC)=-13408.371 | | E(HARM)=0.000 E(CDIH)=13.084 E(NCS )=0.000 E(NOE )=59.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=527.884 E(kin)=50.084 temperature=4.171 | | Etotal =518.081 grad(E)=0.859 E(BOND)=83.170 E(ANGL)=41.618 | | E(DIHE)=85.591 E(IMPR)=11.957 E(VDW )=59.926 E(ELEC)=380.349 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=10.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2262.930 E(kin)=6077.170 temperature=506.152 | | Etotal =-8340.099 grad(E)=34.756 E(BOND)=1824.146 E(ANGL)=1705.688 | | E(DIHE)=1360.643 E(IMPR)=127.038 E(VDW )=381.415 E(ELEC)=-13807.388 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=59.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.426 E(kin)=6009.607 temperature=500.525 | | Etotal =-8256.034 grad(E)=34.758 E(BOND)=1827.376 E(ANGL)=1732.963 | | E(DIHE)=1341.194 E(IMPR)=142.737 E(VDW )=384.953 E(ELEC)=-13760.525 | | E(HARM)=0.000 E(CDIH)=11.987 E(NCS )=0.000 E(NOE )=63.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.288 E(kin)=34.215 temperature=2.850 | | Etotal =35.966 grad(E)=0.282 E(BOND)=30.629 E(ANGL)=40.262 | | E(DIHE)=9.439 E(IMPR)=6.075 E(VDW )=32.555 E(ELEC)=60.540 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1706.741 E(kin)=6019.942 temperature=501.386 | | Etotal =-7726.683 grad(E)=35.558 E(BOND)=1893.052 E(ANGL)=1720.894 | | E(DIHE)=1420.511 E(IMPR)=140.700 E(VDW )=458.770 E(ELEC)=-13433.524 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=59.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=530.252 E(kin)=49.205 temperature=4.098 | | Etotal =520.464 grad(E)=0.861 E(BOND)=82.595 E(ANGL)=41.657 | | E(DIHE)=85.398 E(IMPR)=11.649 E(VDW )=61.882 E(ELEC)=377.914 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=10.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2234.676 E(kin)=6002.222 temperature=499.910 | | Etotal =-8236.898 grad(E)=34.995 E(BOND)=1869.794 E(ANGL)=1692.500 | | E(DIHE)=1337.417 E(IMPR)=139.890 E(VDW )=382.381 E(ELEC)=-13733.873 | | E(HARM)=0.000 E(CDIH)=12.734 E(NCS )=0.000 E(NOE )=62.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2282.164 E(kin)=5998.014 temperature=499.559 | | Etotal =-8280.178 grad(E)=34.681 E(BOND)=1824.801 E(ANGL)=1720.704 | | E(DIHE)=1344.938 E(IMPR)=135.090 E(VDW )=398.633 E(ELEC)=-13773.974 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=55.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.585 E(kin)=32.567 temperature=2.712 | | Etotal =38.804 grad(E)=0.305 E(BOND)=29.823 E(ANGL)=31.121 | | E(DIHE)=9.696 E(IMPR)=4.483 E(VDW )=24.149 E(ELEC)=26.259 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.061 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1745.103 E(kin)=6018.480 temperature=501.264 | | Etotal =-7763.583 grad(E)=35.500 E(BOND)=1888.502 E(ANGL)=1720.882 | | E(DIHE)=1415.473 E(IMPR)=140.326 E(VDW )=454.761 E(ELEC)=-13456.221 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=59.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=532.019 E(kin)=48.583 temperature=4.046 | | Etotal =521.524 grad(E)=0.863 E(BOND)=81.953 E(ANGL)=41.039 | | E(DIHE)=84.666 E(IMPR)=11.400 E(VDW )=61.952 E(ELEC)=374.907 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2353.936 E(kin)=6089.163 temperature=507.151 | | Etotal =-8443.099 grad(E)=34.352 E(BOND)=1769.146 E(ANGL)=1719.315 | | E(DIHE)=1332.527 E(IMPR)=146.923 E(VDW )=421.689 E(ELEC)=-13913.523 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=65.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.713 E(kin)=6019.624 temperature=501.359 | | Etotal =-8298.337 grad(E)=34.675 E(BOND)=1829.600 E(ANGL)=1738.727 | | E(DIHE)=1333.096 E(IMPR)=149.536 E(VDW )=401.973 E(ELEC)=-13827.074 | | E(HARM)=0.000 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=62.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.713 E(kin)=34.911 temperature=2.908 | | Etotal =53.727 grad(E)=0.278 E(BOND)=31.747 E(ANGL)=28.267 | | E(DIHE)=8.372 E(IMPR)=5.047 E(VDW )=24.740 E(ELEC)=51.096 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1778.453 E(kin)=6018.552 temperature=501.270 | | Etotal =-7797.005 grad(E)=35.448 E(BOND)=1884.820 E(ANGL)=1721.997 | | E(DIHE)=1410.325 E(IMPR)=140.901 E(VDW )=451.461 E(ELEC)=-13479.399 | | E(HARM)=0.000 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=59.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=531.131 E(kin)=47.844 temperature=3.985 | | Etotal =521.463 grad(E)=0.862 E(BOND)=81.011 E(ANGL)=40.590 | | E(DIHE)=84.393 E(IMPR)=11.331 E(VDW )=61.641 E(ELEC)=374.156 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=9.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2524.763 E(kin)=5981.933 temperature=498.220 | | Etotal =-8506.696 grad(E)=34.401 E(BOND)=1808.357 E(ANGL)=1718.038 | | E(DIHE)=1326.408 E(IMPR)=151.185 E(VDW )=466.651 E(ELEC)=-14056.306 | | E(HARM)=0.000 E(CDIH)=16.020 E(NCS )=0.000 E(NOE )=62.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.803 E(kin)=6022.159 temperature=501.570 | | Etotal =-8484.962 grad(E)=34.378 E(BOND)=1814.640 E(ANGL)=1720.630 | | E(DIHE)=1335.882 E(IMPR)=147.476 E(VDW )=465.055 E(ELEC)=-14038.879 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=56.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.708 E(kin)=36.363 temperature=3.029 | | Etotal =45.004 grad(E)=0.244 E(BOND)=37.816 E(ANGL)=24.262 | | E(DIHE)=13.402 E(IMPR)=5.714 E(VDW )=44.757 E(ELEC)=71.065 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=5.311 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1818.709 E(kin)=6018.764 temperature=501.288 | | Etotal =-7837.473 grad(E)=35.385 E(BOND)=1880.692 E(ANGL)=1721.916 | | E(DIHE)=1405.946 E(IMPR)=141.288 E(VDW )=452.261 E(ELEC)=-13512.310 | | E(HARM)=0.000 E(CDIH)=13.109 E(NCS )=0.000 E(NOE )=59.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=539.933 E(kin)=47.253 temperature=3.936 | | Etotal =531.272 grad(E)=0.876 E(BOND)=80.831 E(ANGL)=39.816 | | E(DIHE)=83.789 E(IMPR)=11.187 E(VDW )=60.862 E(ELEC)=386.503 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=9.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2483.082 E(kin)=5990.147 temperature=498.904 | | Etotal =-8473.229 grad(E)=34.388 E(BOND)=1827.687 E(ANGL)=1695.169 | | E(DIHE)=1332.766 E(IMPR)=146.084 E(VDW )=411.725 E(ELEC)=-13953.626 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=59.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2498.656 E(kin)=5998.386 temperature=499.590 | | Etotal =-8497.042 grad(E)=34.356 E(BOND)=1808.367 E(ANGL)=1719.220 | | E(DIHE)=1330.518 E(IMPR)=144.348 E(VDW )=416.145 E(ELEC)=-13986.191 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=55.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.328 E(kin)=29.796 temperature=2.482 | | Etotal =31.047 grad(E)=0.158 E(BOND)=25.394 E(ANGL)=28.809 | | E(DIHE)=7.382 E(IMPR)=3.870 E(VDW )=29.127 E(ELEC)=38.023 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1856.484 E(kin)=6017.632 temperature=501.193 | | Etotal =-7874.116 grad(E)=35.328 E(BOND)=1876.674 E(ANGL)=1721.767 | | E(DIHE)=1401.755 E(IMPR)=141.458 E(VDW )=450.255 E(ELEC)=-13538.637 | | E(HARM)=0.000 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=59.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=547.363 E(kin)=46.690 temperature=3.889 | | Etotal =538.004 grad(E)=0.884 E(BOND)=80.504 E(ANGL)=39.291 | | E(DIHE)=83.260 E(IMPR)=10.933 E(VDW )=60.117 E(ELEC)=391.086 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2420.692 E(kin)=5952.312 temperature=495.753 | | Etotal =-8373.004 grad(E)=34.763 E(BOND)=1850.297 E(ANGL)=1669.986 | | E(DIHE)=1316.097 E(IMPR)=153.417 E(VDW )=281.106 E(ELEC)=-13708.247 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=56.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.107 E(kin)=5994.702 temperature=499.284 | | Etotal =-8451.809 grad(E)=34.532 E(BOND)=1814.406 E(ANGL)=1709.447 | | E(DIHE)=1323.726 E(IMPR)=152.245 E(VDW )=361.502 E(ELEC)=-13880.852 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=57.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.113 E(kin)=38.023 temperature=3.167 | | Etotal =44.122 grad(E)=0.249 E(BOND)=28.918 E(ANGL)=32.192 | | E(DIHE)=10.342 E(IMPR)=5.405 E(VDW )=38.343 E(ELEC)=68.252 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=6.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1888.096 E(kin)=6016.425 temperature=501.093 | | Etotal =-7904.521 grad(E)=35.286 E(BOND)=1873.397 E(ANGL)=1721.118 | | E(DIHE)=1397.648 E(IMPR)=142.026 E(VDW )=445.583 E(ELEC)=-13556.648 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=59.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=549.414 E(kin)=46.557 temperature=3.878 | | Etotal =539.405 grad(E)=0.880 E(BOND)=79.857 E(ANGL)=39.046 | | E(DIHE)=82.925 E(IMPR)=10.981 E(VDW )=62.401 E(ELEC)=388.565 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=9.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2341.382 E(kin)=5939.815 temperature=494.712 | | Etotal =-8281.197 grad(E)=34.940 E(BOND)=1878.121 E(ANGL)=1731.292 | | E(DIHE)=1309.729 E(IMPR)=132.738 E(VDW )=320.376 E(ELEC)=-13748.203 | | E(HARM)=0.000 E(CDIH)=22.895 E(NCS )=0.000 E(NOE )=71.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2407.302 E(kin)=5992.925 temperature=499.136 | | Etotal =-8400.228 grad(E)=34.659 E(BOND)=1814.733 E(ANGL)=1704.912 | | E(DIHE)=1312.758 E(IMPR)=143.238 E(VDW )=309.265 E(ELEC)=-13759.151 | | E(HARM)=0.000 E(CDIH)=11.918 E(NCS )=0.000 E(NOE )=62.099 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.267 E(kin)=55.900 temperature=4.656 | | Etotal =63.465 grad(E)=0.206 E(BOND)=31.505 E(ANGL)=34.279 | | E(DIHE)=6.224 E(IMPR)=10.074 E(VDW )=22.328 E(ELEC)=38.544 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=9.459 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1914.056 E(kin)=6015.250 temperature=500.995 | | Etotal =-7929.306 grad(E)=35.255 E(BOND)=1870.464 E(ANGL)=1720.308 | | E(DIHE)=1393.404 E(IMPR)=142.086 E(VDW )=438.768 E(ELEC)=-13566.773 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=59.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=547.369 E(kin)=47.346 temperature=3.943 | | Etotal =536.920 grad(E)=0.870 E(BOND)=79.192 E(ANGL)=38.982 | | E(DIHE)=82.927 E(IMPR)=10.940 E(VDW )=67.874 E(ELEC)=381.387 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=9.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2328.829 E(kin)=6077.807 temperature=506.205 | | Etotal =-8406.637 grad(E)=34.834 E(BOND)=1852.770 E(ANGL)=1714.103 | | E(DIHE)=1310.085 E(IMPR)=140.837 E(VDW )=358.834 E(ELEC)=-13854.498 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=60.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.139 E(kin)=6006.062 temperature=500.230 | | Etotal =-8330.201 grad(E)=34.769 E(BOND)=1826.751 E(ANGL)=1724.230 | | E(DIHE)=1310.491 E(IMPR)=144.283 E(VDW )=352.466 E(ELEC)=-13765.463 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=63.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.563 E(kin)=38.046 temperature=3.169 | | Etotal =40.241 grad(E)=0.260 E(BOND)=28.777 E(ANGL)=27.773 | | E(DIHE)=5.726 E(IMPR)=6.859 E(VDW )=21.630 E(ELEC)=29.613 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1933.584 E(kin)=6014.813 temperature=500.959 | | Etotal =-7948.396 grad(E)=35.232 E(BOND)=1868.382 E(ANGL)=1720.495 | | E(DIHE)=1389.456 E(IMPR)=142.191 E(VDW )=434.658 E(ELEC)=-13576.235 | | E(HARM)=0.000 E(CDIH)=13.011 E(NCS )=0.000 E(NOE )=59.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=541.285 E(kin)=46.985 temperature=3.913 | | Etotal =530.962 grad(E)=0.857 E(BOND)=78.095 E(ANGL)=38.531 | | E(DIHE)=82.842 E(IMPR)=10.791 E(VDW )=68.902 E(ELEC)=374.649 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=9.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2413.364 E(kin)=6040.330 temperature=503.084 | | Etotal =-8453.694 grad(E)=34.503 E(BOND)=1792.021 E(ANGL)=1720.323 | | E(DIHE)=1307.941 E(IMPR)=147.978 E(VDW )=258.162 E(ELEC)=-13731.493 | | E(HARM)=0.000 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=42.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2379.817 E(kin)=6011.796 temperature=500.707 | | Etotal =-8391.614 grad(E)=34.706 E(BOND)=1816.604 E(ANGL)=1730.054 | | E(DIHE)=1312.356 E(IMPR)=150.338 E(VDW )=284.753 E(ELEC)=-13749.540 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=54.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.740 E(kin)=30.578 temperature=2.547 | | Etotal =30.927 grad(E)=0.175 E(BOND)=24.692 E(ANGL)=20.113 | | E(DIHE)=6.195 E(IMPR)=5.162 E(VDW )=43.060 E(ELEC)=50.483 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=6.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1953.867 E(kin)=6014.675 temperature=500.947 | | Etotal =-7968.543 grad(E)=35.208 E(BOND)=1866.029 E(ANGL)=1720.929 | | E(DIHE)=1385.951 E(IMPR)=142.561 E(VDW )=427.844 E(ELEC)=-13584.112 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=59.393 | | 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 1100 steps ----------------------- | E(kin)+E(total)=536.953 E(kin)=46.370 temperature=3.862 | | Etotal =526.947 grad(E)=0.845 E(BOND)=77.238 E(ANGL)=37.941 | | E(DIHE)=82.526 E(IMPR)=10.735 E(VDW )=74.773 E(ELEC)=367.968 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=9.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2338.852 E(kin)=5980.368 temperature=498.090 | | Etotal =-8319.221 grad(E)=35.063 E(BOND)=1803.947 E(ANGL)=1749.613 | | E(DIHE)=1317.668 E(IMPR)=149.600 E(VDW )=232.229 E(ELEC)=-13643.896 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=61.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.600 E(kin)=5994.020 temperature=499.227 | | Etotal =-8328.621 grad(E)=34.776 E(BOND)=1817.576 E(ANGL)=1704.355 | | E(DIHE)=1327.817 E(IMPR)=153.766 E(VDW )=293.612 E(ELEC)=-13702.657 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=62.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.093 E(kin)=37.824 temperature=3.150 | | Etotal =43.604 grad(E)=0.161 E(BOND)=27.121 E(ANGL)=26.856 | | E(DIHE)=6.858 E(IMPR)=5.554 E(VDW )=59.862 E(ELEC)=58.577 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1970.421 E(kin)=6013.777 temperature=500.872 | | Etotal =-7984.198 grad(E)=35.189 E(BOND)=1863.922 E(ANGL)=1720.209 | | E(DIHE)=1383.424 E(IMPR)=143.048 E(VDW )=422.008 E(ELEC)=-13589.266 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=59.545 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=530.928 E(kin)=46.224 temperature=3.850 | | Etotal =520.649 grad(E)=0.832 E(BOND)=76.393 E(ANGL)=37.679 | | E(DIHE)=81.591 E(IMPR)=10.807 E(VDW )=79.076 E(ELEC)=360.898 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=9.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2250.207 E(kin)=6012.670 temperature=500.780 | | Etotal =-8262.877 grad(E)=34.966 E(BOND)=1824.767 E(ANGL)=1730.140 | | E(DIHE)=1317.266 E(IMPR)=136.539 E(VDW )=254.095 E(ELEC)=-13598.240 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=59.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.080 E(kin)=5992.480 temperature=499.098 | | Etotal =-8322.560 grad(E)=34.765 E(BOND)=1813.165 E(ANGL)=1706.378 | | E(DIHE)=1320.995 E(IMPR)=139.329 E(VDW )=270.965 E(ELEC)=-13636.662 | | E(HARM)=0.000 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=51.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.899 E(kin)=31.924 temperature=2.659 | | Etotal =46.314 grad(E)=0.177 E(BOND)=36.008 E(ANGL)=31.719 | | E(DIHE)=3.019 E(IMPR)=3.569 E(VDW )=24.487 E(ELEC)=21.141 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=9.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1985.407 E(kin)=6012.890 temperature=500.798 | | Etotal =-7998.297 grad(E)=35.171 E(BOND)=1861.807 E(ANGL)=1719.632 | | E(DIHE)=1380.822 E(IMPR)=142.893 E(VDW )=415.714 E(ELEC)=-13591.241 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=59.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=524.720 E(kin)=45.915 temperature=3.824 | | Etotal =514.238 grad(E)=0.820 E(BOND)=75.826 E(ANGL)=37.552 | | E(DIHE)=80.843 E(IMPR)=10.631 E(VDW )=83.237 E(ELEC)=353.452 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=9.323 | | 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 492901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2284.254 E(kin)=6046.228 temperature=503.575 | | Etotal =-8330.482 grad(E)=34.547 E(BOND)=1759.349 E(ANGL)=1746.447 | | E(DIHE)=1353.794 E(IMPR)=143.333 E(VDW )=219.758 E(ELEC)=-13617.327 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=59.382 | | 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)=-2281.846 E(kin)=6008.685 temperature=500.448 | | Etotal =-8290.531 grad(E)=34.774 E(BOND)=1813.658 E(ANGL)=1717.949 | | E(DIHE)=1342.591 E(IMPR)=140.388 E(VDW )=273.267 E(ELEC)=-13651.509 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=60.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.535 E(kin)=37.507 temperature=3.124 | | Etotal =42.107 grad(E)=0.192 E(BOND)=44.940 E(ANGL)=28.631 | | E(DIHE)=10.842 E(IMPR)=5.910 E(VDW )=32.995 E(ELEC)=30.734 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=6.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1997.264 E(kin)=6012.722 temperature=500.784 | | Etotal =-8009.986 grad(E)=35.155 E(BOND)=1859.881 E(ANGL)=1719.565 | | E(DIHE)=1379.293 E(IMPR)=142.793 E(VDW )=410.017 E(ELEC)=-13593.652 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=59.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=517.419 E(kin)=45.616 temperature=3.799 | | Etotal =507.163 grad(E)=0.808 E(BOND)=75.428 E(ANGL)=37.237 | | E(DIHE)=79.593 E(IMPR)=10.494 E(VDW )=86.453 E(ELEC)=346.567 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=9.242 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2137.579 E(kin)=6048.845 temperature=503.793 | | Etotal =-8186.424 grad(E)=34.972 E(BOND)=1859.269 E(ANGL)=1791.140 | | E(DIHE)=1320.139 E(IMPR)=143.664 E(VDW )=210.915 E(ELEC)=-13576.749 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=53.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2224.821 E(kin)=5985.506 temperature=498.518 | | Etotal =-8210.326 grad(E)=34.789 E(BOND)=1815.096 E(ANGL)=1773.442 | | E(DIHE)=1340.235 E(IMPR)=147.150 E(VDW )=233.461 E(ELEC)=-13590.757 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=60.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.824 E(kin)=39.977 temperature=3.330 | | Etotal =82.793 grad(E)=0.201 E(BOND)=38.587 E(ANGL)=33.298 | | E(DIHE)=8.441 E(IMPR)=6.582 E(VDW )=33.335 E(ELEC)=37.853 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=7.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2006.016 E(kin)=6011.675 temperature=500.697 | | Etotal =-8017.691 grad(E)=35.141 E(BOND)=1858.159 E(ANGL)=1721.637 | | E(DIHE)=1377.791 E(IMPR)=142.961 E(VDW )=403.226 E(ELEC)=-13593.541 | | E(HARM)=0.000 E(CDIH)=12.721 E(NCS )=0.000 E(NOE )=59.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=509.466 E(kin)=45.713 temperature=3.807 | | Etotal =499.068 grad(E)=0.796 E(BOND)=74.847 E(ANGL)=38.514 | | E(DIHE)=78.425 E(IMPR)=10.405 E(VDW )=91.554 E(ELEC)=339.918 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2271.367 E(kin)=6018.318 temperature=501.250 | | Etotal =-8289.685 grad(E)=35.126 E(BOND)=1806.690 E(ANGL)=1731.413 | | E(DIHE)=1292.644 E(IMPR)=149.414 E(VDW )=217.458 E(ELEC)=-13543.351 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=50.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2269.858 E(kin)=6019.851 temperature=501.378 | | Etotal =-8289.708 grad(E)=34.688 E(BOND)=1814.929 E(ANGL)=1733.289 | | E(DIHE)=1313.496 E(IMPR)=147.096 E(VDW )=250.515 E(ELEC)=-13618.047 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=57.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.406 E(kin)=39.071 temperature=3.254 | | Etotal =36.856 grad(E)=0.281 E(BOND)=29.506 E(ANGL)=36.882 | | E(DIHE)=11.943 E(IMPR)=5.513 E(VDW )=32.485 E(ELEC)=54.997 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=6.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2015.788 E(kin)=6011.978 temperature=500.722 | | Etotal =-8027.766 grad(E)=35.125 E(BOND)=1856.557 E(ANGL)=1722.069 | | E(DIHE)=1375.410 E(IMPR)=143.114 E(VDW )=397.570 E(ELEC)=-13594.448 | | E(HARM)=0.000 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=59.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=502.492 E(kin)=45.510 temperature=3.790 | | Etotal =492.477 grad(E)=0.788 E(BOND)=74.118 E(ANGL)=38.517 | | E(DIHE)=77.945 E(IMPR)=10.295 E(VDW )=94.565 E(ELEC)=333.764 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=9.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2360.211 E(kin)=6013.973 temperature=500.889 | | Etotal =-8374.184 grad(E)=34.924 E(BOND)=1798.079 E(ANGL)=1659.410 | | E(DIHE)=1326.248 E(IMPR)=138.734 E(VDW )=204.654 E(ELEC)=-13590.882 | | E(HARM)=0.000 E(CDIH)=19.117 E(NCS )=0.000 E(NOE )=70.457 | | 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)=-2273.610 E(kin)=6013.903 temperature=500.883 | | Etotal =-8287.512 grad(E)=34.697 E(BOND)=1813.662 E(ANGL)=1695.464 | | E(DIHE)=1310.905 E(IMPR)=150.461 E(VDW )=200.574 E(ELEC)=-13533.033 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=60.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.790 E(kin)=39.899 temperature=3.323 | | Etotal =58.633 grad(E)=0.251 E(BOND)=35.220 E(ANGL)=36.333 | | E(DIHE)=9.612 E(IMPR)=7.216 E(VDW )=29.267 E(ELEC)=35.647 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=9.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2024.996 E(kin)=6012.047 temperature=500.728 | | Etotal =-8037.043 grad(E)=35.109 E(BOND)=1855.025 E(ANGL)=1721.119 | | E(DIHE)=1373.106 E(IMPR)=143.376 E(VDW )=390.534 E(ELEC)=-13592.255 | | E(HARM)=0.000 E(CDIH)=12.722 E(NCS )=0.000 E(NOE )=59.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=495.790 E(kin)=45.323 temperature=3.775 | | Etotal =486.125 grad(E)=0.779 E(BOND)=73.518 E(ANGL)=38.757 | | E(DIHE)=77.492 E(IMPR)=10.292 E(VDW )=99.951 E(ELEC)=328.017 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=9.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2348.986 E(kin)=5986.447 temperature=498.596 | | Etotal =-8335.433 grad(E)=34.728 E(BOND)=1783.662 E(ANGL)=1689.090 | | E(DIHE)=1302.335 E(IMPR)=132.578 E(VDW )=184.803 E(ELEC)=-13490.218 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=52.434 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2373.055 E(kin)=6001.382 temperature=499.840 | | Etotal =-8374.437 grad(E)=34.586 E(BOND)=1793.934 E(ANGL)=1674.401 | | E(DIHE)=1317.856 E(IMPR)=131.462 E(VDW )=186.755 E(ELEC)=-13544.933 | | E(HARM)=0.000 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=55.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.084 E(kin)=30.282 temperature=2.522 | | Etotal =33.492 grad(E)=0.288 E(BOND)=33.478 E(ANGL)=37.811 | | E(DIHE)=11.403 E(IMPR)=7.005 E(VDW )=30.772 E(ELEC)=42.253 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2036.998 E(kin)=6011.679 temperature=500.698 | | Etotal =-8048.677 grad(E)=35.091 E(BOND)=1852.919 E(ANGL)=1719.508 | | E(DIHE)=1371.201 E(IMPR)=142.966 E(VDW )=383.508 E(ELEC)=-13590.623 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=59.190 | | 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 1450 steps ----------------------- | E(kin)+E(total)=491.295 E(kin)=44.931 temperature=3.742 | | Etotal =481.661 grad(E)=0.774 E(BOND)=73.359 E(ANGL)=39.652 | | E(DIHE)=76.838 E(IMPR)=10.425 E(VDW )=105.171 E(ELEC)=322.523 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=9.047 | | 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 484924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2227.956 E(kin)=6029.097 temperature=502.148 | | Etotal =-8257.054 grad(E)=34.788 E(BOND)=1790.004 E(ANGL)=1710.353 | | E(DIHE)=1294.872 E(IMPR)=140.583 E(VDW )=252.165 E(ELEC)=-13512.437 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=58.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.978 E(kin)=5988.607 temperature=498.776 | | Etotal =-8234.585 grad(E)=34.838 E(BOND)=1816.897 E(ANGL)=1731.368 | | E(DIHE)=1296.934 E(IMPR)=139.511 E(VDW )=191.519 E(ELEC)=-13482.827 | | E(HARM)=0.000 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=58.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.752 E(kin)=43.609 temperature=3.632 | | Etotal =39.257 grad(E)=0.332 E(BOND)=40.259 E(ANGL)=32.648 | | E(DIHE)=5.572 E(IMPR)=3.453 E(VDW )=36.567 E(ELEC)=53.156 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2043.964 E(kin)=6010.910 temperature=500.633 | | Etotal =-8054.874 grad(E)=35.083 E(BOND)=1851.718 E(ANGL)=1719.903 | | E(DIHE)=1368.725 E(IMPR)=142.850 E(VDW )=377.108 E(ELEC)=-13587.030 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=59.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=484.536 E(kin)=45.078 temperature=3.754 | | Etotal =474.794 grad(E)=0.764 E(BOND)=72.787 E(ANGL)=39.496 | | E(DIHE)=76.721 E(IMPR)=10.288 E(VDW )=109.199 E(ELEC)=317.840 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=8.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2105.689 E(kin)=5971.134 temperature=497.321 | | Etotal =-8076.823 grad(E)=35.036 E(BOND)=1792.589 E(ANGL)=1799.614 | | E(DIHE)=1297.454 E(IMPR)=144.367 E(VDW )=185.663 E(ELEC)=-13362.122 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=55.497 | | 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)=-2156.384 E(kin)=5987.112 temperature=498.651 | | Etotal =-8143.496 grad(E)=34.986 E(BOND)=1828.873 E(ANGL)=1751.439 | | E(DIHE)=1299.072 E(IMPR)=139.232 E(VDW )=203.860 E(ELEC)=-13434.696 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=56.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.951 E(kin)=39.040 temperature=3.252 | | Etotal =52.584 grad(E)=0.349 E(BOND)=40.739 E(ANGL)=32.668 | | E(DIHE)=8.556 E(IMPR)=4.312 E(VDW )=30.863 E(ELEC)=57.265 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2047.591 E(kin)=6010.142 temperature=500.570 | | Etotal =-8057.733 grad(E)=35.080 E(BOND)=1850.981 E(ANGL)=1720.920 | | E(DIHE)=1366.478 E(IMPR)=142.734 E(VDW )=371.519 E(ELEC)=-13582.116 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=59.083 | | 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 1550 steps ----------------------- | E(kin)+E(total)=477.127 E(kin)=45.092 temperature=3.756 | | Etotal =467.431 grad(E)=0.755 E(BOND)=72.089 E(ANGL)=39.687 | | E(DIHE)=76.485 E(IMPR)=10.171 E(VDW )=111.837 E(ELEC)=313.997 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=8.934 | | 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 487130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1966.716 E(kin)=5979.631 temperature=498.028 | | Etotal =-7946.347 grad(E)=35.388 E(BOND)=1819.885 E(ANGL)=1798.300 | | E(DIHE)=1316.216 E(IMPR)=143.066 E(VDW )=230.150 E(ELEC)=-13307.966 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=45.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.594 E(kin)=5987.082 temperature=498.649 | | Etotal =-8037.676 grad(E)=35.135 E(BOND)=1846.808 E(ANGL)=1749.137 | | E(DIHE)=1310.068 E(IMPR)=143.029 E(VDW )=178.148 E(ELEC)=-13337.335 | | E(HARM)=0.000 E(CDIH)=13.172 E(NCS )=0.000 E(NOE )=59.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.742 E(kin)=48.567 temperature=4.045 | | Etotal =75.110 grad(E)=0.182 E(BOND)=39.348 E(ANGL)=27.658 | | E(DIHE)=10.557 E(IMPR)=4.156 E(VDW )=19.765 E(ELEC)=56.289 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=9.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2047.685 E(kin)=6009.421 temperature=500.510 | | Etotal =-8057.106 grad(E)=35.081 E(BOND)=1850.851 E(ANGL)=1721.802 | | E(DIHE)=1364.715 E(IMPR)=142.743 E(VDW )=365.476 E(ELEC)=-13574.466 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=59.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=469.724 E(kin)=45.382 temperature=3.780 | | Etotal =460.274 grad(E)=0.744 E(BOND)=71.298 E(ANGL)=39.672 | | E(DIHE)=75.941 E(IMPR)=10.038 E(VDW )=115.156 E(ELEC)=312.131 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=8.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2094.524 E(kin)=5958.886 temperature=496.301 | | Etotal =-8053.411 grad(E)=35.785 E(BOND)=1882.961 E(ANGL)=1752.542 | | E(DIHE)=1291.742 E(IMPR)=153.338 E(VDW )=285.813 E(ELEC)=-13483.289 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=53.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2063.021 E(kin)=6019.508 temperature=501.350 | | Etotal =-8082.530 grad(E)=35.213 E(BOND)=1859.310 E(ANGL)=1746.427 | | E(DIHE)=1294.959 E(IMPR)=141.084 E(VDW )=245.594 E(ELEC)=-13436.555 | | E(HARM)=0.000 E(CDIH)=11.184 E(NCS )=0.000 E(NOE )=55.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.862 E(kin)=39.349 temperature=3.277 | | Etotal =56.566 grad(E)=0.346 E(BOND)=38.653 E(ANGL)=30.719 | | E(DIHE)=8.989 E(IMPR)=6.403 E(VDW )=20.980 E(ELEC)=41.128 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2048.149 E(kin)=6009.727 temperature=500.535 | | Etotal =-8057.876 grad(E)=35.085 E(BOND)=1851.107 E(ANGL)=1722.548 | | E(DIHE)=1362.602 E(IMPR)=142.693 E(VDW )=361.844 E(ELEC)=-13570.287 | | E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=58.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=462.655 E(kin)=45.245 temperature=3.768 | | Etotal =453.375 grad(E)=0.735 E(BOND)=70.546 E(ANGL)=39.656 | | E(DIHE)=75.748 E(IMPR)=9.951 E(VDW )=115.303 E(ELEC)=308.356 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=8.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2159.769 E(kin)=5984.567 temperature=498.439 | | Etotal =-8144.336 grad(E)=35.149 E(BOND)=1847.835 E(ANGL)=1716.231 | | E(DIHE)=1303.961 E(IMPR)=146.368 E(VDW )=255.933 E(ELEC)=-13500.447 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=76.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.069 E(kin)=6010.587 temperature=500.607 | | Etotal =-8144.657 grad(E)=35.174 E(BOND)=1844.191 E(ANGL)=1750.538 | | E(DIHE)=1304.068 E(IMPR)=147.079 E(VDW )=276.098 E(ELEC)=-13535.708 | | E(HARM)=0.000 E(CDIH)=12.008 E(NCS )=0.000 E(NOE )=57.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.058 E(kin)=41.511 temperature=3.457 | | Etotal =48.781 grad(E)=0.417 E(BOND)=44.233 E(ANGL)=26.142 | | E(DIHE)=10.239 E(IMPR)=2.145 E(VDW )=26.018 E(ELEC)=33.873 | | E(HARM)=0.000 E(CDIH)=4.598 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2050.676 E(kin)=6009.752 temperature=500.537 | | Etotal =-8060.429 grad(E)=35.088 E(BOND)=1850.904 E(ANGL)=1723.371 | | E(DIHE)=1360.880 E(IMPR)=142.822 E(VDW )=359.322 E(ELEC)=-13569.270 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=58.923 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=456.057 E(kin)=45.139 temperature=3.760 | | Etotal =446.977 grad(E)=0.728 E(BOND)=69.923 E(ANGL)=39.608 | | E(DIHE)=75.298 E(IMPR)=9.838 E(VDW )=114.601 E(ELEC)=303.899 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=8.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2228.128 E(kin)=6010.244 temperature=500.578 | | Etotal =-8238.372 grad(E)=34.712 E(BOND)=1811.347 E(ANGL)=1730.106 | | E(DIHE)=1306.175 E(IMPR)=145.781 E(VDW )=340.525 E(ELEC)=-13646.190 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=60.314 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2215.034 E(kin)=6011.960 temperature=500.721 | | Etotal =-8226.993 grad(E)=35.042 E(BOND)=1847.547 E(ANGL)=1700.157 | | E(DIHE)=1302.123 E(IMPR)=146.157 E(VDW )=291.031 E(ELEC)=-13581.574 | | E(HARM)=0.000 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=56.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.944 E(kin)=37.499 temperature=3.123 | | Etotal =48.607 grad(E)=0.193 E(BOND)=33.398 E(ANGL)=24.232 | | E(DIHE)=4.650 E(IMPR)=8.265 E(VDW )=70.154 E(ELEC)=59.360 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=10.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2055.372 E(kin)=6009.816 temperature=500.542 | | Etotal =-8065.188 grad(E)=35.087 E(BOND)=1850.808 E(ANGL)=1722.708 | | E(DIHE)=1359.201 E(IMPR)=142.917 E(VDW )=357.371 E(ELEC)=-13569.622 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=58.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=450.384 E(kin)=44.941 temperature=3.743 | | Etotal =441.495 grad(E)=0.718 E(BOND)=69.150 E(ANGL)=39.443 | | E(DIHE)=74.862 E(IMPR)=9.813 E(VDW )=114.142 E(ELEC)=299.702 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=9.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2265.054 E(kin)=6031.032 temperature=502.309 | | Etotal =-8296.086 grad(E)=34.454 E(BOND)=1848.060 E(ANGL)=1713.729 | | E(DIHE)=1313.873 E(IMPR)=144.811 E(VDW )=222.985 E(ELEC)=-13602.022 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=54.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2194.651 E(kin)=6008.295 temperature=500.416 | | Etotal =-8202.946 grad(E)=35.063 E(BOND)=1857.714 E(ANGL)=1726.382 | | E(DIHE)=1295.644 E(IMPR)=138.171 E(VDW )=266.734 E(ELEC)=-13553.646 | | E(HARM)=0.000 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=54.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.542 E(kin)=35.397 temperature=2.948 | | Etotal =55.619 grad(E)=0.269 E(BOND)=45.587 E(ANGL)=28.514 | | E(DIHE)=7.880 E(IMPR)=3.848 E(VDW )=29.488 E(ELEC)=38.278 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2059.241 E(kin)=6009.773 temperature=500.539 | | Etotal =-8069.014 grad(E)=35.086 E(BOND)=1851.000 E(ANGL)=1722.810 | | E(DIHE)=1357.436 E(IMPR)=142.785 E(VDW )=354.853 E(ELEC)=-13569.178 | | E(HARM)=0.000 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=58.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=444.723 E(kin)=44.704 temperature=3.723 | | Etotal =436.006 grad(E)=0.710 E(BOND)=68.614 E(ANGL)=39.185 | | E(DIHE)=74.561 E(IMPR)=9.728 E(VDW )=113.633 E(ELEC)=295.590 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2122.384 E(kin)=6002.375 temperature=499.923 | | Etotal =-8124.759 grad(E)=35.343 E(BOND)=1897.852 E(ANGL)=1707.806 | | E(DIHE)=1297.576 E(IMPR)=147.794 E(VDW )=257.002 E(ELEC)=-13496.973 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=55.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.999 E(kin)=5985.922 temperature=498.552 | | Etotal =-8150.921 grad(E)=35.227 E(BOND)=1863.994 E(ANGL)=1712.295 | | E(DIHE)=1303.570 E(IMPR)=143.510 E(VDW )=314.625 E(ELEC)=-13557.575 | | E(HARM)=0.000 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=56.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.718 E(kin)=30.577 temperature=2.547 | | Etotal =38.480 grad(E)=0.216 E(BOND)=46.316 E(ANGL)=28.191 | | E(DIHE)=9.680 E(IMPR)=7.197 E(VDW )=40.165 E(ELEC)=50.259 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2062.099 E(kin)=6009.129 temperature=500.485 | | Etotal =-8071.228 grad(E)=35.090 E(BOND)=1851.351 E(ANGL)=1722.526 | | E(DIHE)=1355.980 E(IMPR)=142.805 E(VDW )=353.766 E(ELEC)=-13568.864 | | E(HARM)=0.000 E(CDIH)=12.547 E(NCS )=0.000 E(NOE )=58.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=439.060 E(kin)=44.549 temperature=3.710 | | Etotal =430.326 grad(E)=0.701 E(BOND)=68.140 E(ANGL)=38.966 | | E(DIHE)=74.081 E(IMPR)=9.669 E(VDW )=112.470 E(ELEC)=291.691 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=8.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2149.369 E(kin)=6006.193 temperature=500.241 | | Etotal =-8155.562 grad(E)=34.774 E(BOND)=1844.925 E(ANGL)=1734.116 | | E(DIHE)=1305.114 E(IMPR)=139.784 E(VDW )=257.019 E(ELEC)=-13510.223 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=66.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2141.513 E(kin)=6005.610 temperature=500.192 | | Etotal =-8147.123 grad(E)=35.333 E(BOND)=1861.544 E(ANGL)=1703.686 | | E(DIHE)=1302.898 E(IMPR)=140.998 E(VDW )=234.459 E(ELEC)=-13453.684 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=52.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.419 E(kin)=34.711 temperature=2.891 | | Etotal =38.008 grad(E)=0.200 E(BOND)=41.896 E(ANGL)=25.396 | | E(DIHE)=9.330 E(IMPR)=3.622 E(VDW )=20.620 E(ELEC)=43.452 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=5.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2064.189 E(kin)=6009.036 temperature=500.477 | | Etotal =-8073.225 grad(E)=35.096 E(BOND)=1851.619 E(ANGL)=1722.030 | | E(DIHE)=1354.583 E(IMPR)=142.757 E(VDW )=350.626 E(ELEC)=-13565.833 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=58.493 | | 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 1900 steps ----------------------- | E(kin)+E(total)=433.448 E(kin)=44.322 temperature=3.691 | | Etotal =424.844 grad(E)=0.694 E(BOND)=67.600 E(ANGL)=38.787 | | E(DIHE)=73.607 E(IMPR)=9.563 E(VDW )=112.661 E(ELEC)=288.504 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=8.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1982.592 E(kin)=5969.850 temperature=497.214 | | Etotal =-7952.442 grad(E)=35.577 E(BOND)=1918.253 E(ANGL)=1720.562 | | E(DIHE)=1336.123 E(IMPR)=137.351 E(VDW )=242.970 E(ELEC)=-13374.983 | | E(HARM)=0.000 E(CDIH)=11.555 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.372 E(kin)=5983.394 temperature=498.342 | | Etotal =-8067.766 grad(E)=35.385 E(BOND)=1869.589 E(ANGL)=1738.588 | | E(DIHE)=1306.857 E(IMPR)=139.427 E(VDW )=270.640 E(ELEC)=-13462.781 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=58.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.544 E(kin)=43.760 temperature=3.645 | | Etotal =63.269 grad(E)=0.329 E(BOND)=44.495 E(ANGL)=28.997 | | E(DIHE)=8.863 E(IMPR)=3.694 E(VDW )=13.439 E(ELEC)=54.171 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=9.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2064.707 E(kin)=6008.379 temperature=500.423 | | Etotal =-8073.085 grad(E)=35.104 E(BOND)=1852.080 E(ANGL)=1722.455 | | E(DIHE)=1353.359 E(IMPR)=142.672 E(VDW )=348.575 E(ELEC)=-13563.191 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=58.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=427.904 E(kin)=44.493 temperature=3.706 | | Etotal =419.485 grad(E)=0.688 E(BOND)=67.167 E(ANGL)=38.656 | | E(DIHE)=73.062 E(IMPR)=9.473 E(VDW )=111.945 E(ELEC)=285.378 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2105.355 E(kin)=6025.310 temperature=501.833 | | Etotal =-8130.665 grad(E)=35.484 E(BOND)=1883.074 E(ANGL)=1716.931 | | E(DIHE)=1312.875 E(IMPR)=150.592 E(VDW )=224.778 E(ELEC)=-13480.314 | | E(HARM)=0.000 E(CDIH)=12.494 E(NCS )=0.000 E(NOE )=48.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.770 E(kin)=6020.167 temperature=501.404 | | Etotal =-8072.937 grad(E)=35.352 E(BOND)=1864.117 E(ANGL)=1701.157 | | E(DIHE)=1329.341 E(IMPR)=143.944 E(VDW )=243.034 E(ELEC)=-13419.770 | | E(HARM)=0.000 E(CDIH)=11.496 E(NCS )=0.000 E(NOE )=53.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.845 E(kin)=43.617 temperature=3.633 | | Etotal =48.422 grad(E)=0.277 E(BOND)=47.175 E(ANGL)=32.121 | | E(DIHE)=5.754 E(IMPR)=6.918 E(VDW )=32.636 E(ELEC)=58.977 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=6.506 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2064.408 E(kin)=6008.673 temperature=500.447 | | Etotal =-8073.082 grad(E)=35.110 E(BOND)=1852.381 E(ANGL)=1721.922 | | E(DIHE)=1352.759 E(IMPR)=142.704 E(VDW )=345.937 E(ELEC)=-13559.605 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=58.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=422.562 E(kin)=44.509 temperature=3.707 | | Etotal =414.279 grad(E)=0.682 E(BOND)=66.767 E(ANGL)=38.649 | | E(DIHE)=72.246 E(IMPR)=9.420 E(VDW )=111.877 E(ELEC)=282.831 | | E(HARM)=0.000 E(CDIH)=4.198 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] : 6.04487 -20.65163 -7.73753 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: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4028 SELRPN: 0 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.07764 0.00337 -0.06113 ang. mom. [amu A/ps] : 52367.50285 86006.93950 158856.44768 kin. ener. [Kcal/mol] : 2.35274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 10395 exclusions, 3543 interactions(1-4) and 6852 GB exclusions NBONDS: found 486958 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)=-1210.134 E(kin)=5971.751 temperature=497.372 | | Etotal =-7181.886 grad(E)=35.021 E(BOND)=1848.593 E(ANGL)=1764.704 | | E(DIHE)=2188.126 E(IMPR)=210.829 E(VDW )=224.778 E(ELEC)=-13480.314 | | E(HARM)=0.000 E(CDIH)=12.494 E(NCS )=0.000 E(NOE )=48.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1245.278 E(kin)=6003.749 temperature=500.037 | | Etotal =-7249.027 grad(E)=35.639 E(BOND)=1946.581 E(ANGL)=1700.500 | | E(DIHE)=2050.229 E(IMPR)=166.187 E(VDW )=209.561 E(ELEC)=-13414.956 | | E(HARM)=0.000 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=81.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1199.147 E(kin)=6009.423 temperature=500.510 | | Etotal =-7208.571 grad(E)=35.686 E(BOND)=1918.677 E(ANGL)=1731.699 | | E(DIHE)=2085.168 E(IMPR)=176.462 E(VDW )=238.731 E(ELEC)=-13430.499 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=60.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.917 E(kin)=51.425 temperature=4.283 | | Etotal =65.603 grad(E)=0.311 E(BOND)=47.467 E(ANGL)=27.872 | | E(DIHE)=46.025 E(IMPR)=13.010 E(VDW )=10.305 E(ELEC)=30.282 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=11.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1278.772 E(kin)=6036.006 temperature=502.724 | | Etotal =-7314.779 grad(E)=35.190 E(BOND)=1928.307 E(ANGL)=1706.165 | | E(DIHE)=2037.598 E(IMPR)=173.421 E(VDW )=222.358 E(ELEC)=-13448.357 | | E(HARM)=0.000 E(CDIH)=6.785 E(NCS )=0.000 E(NOE )=58.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1253.025 E(kin)=6007.313 temperature=500.334 | | Etotal =-7260.338 grad(E)=35.669 E(BOND)=1912.542 E(ANGL)=1732.146 | | E(DIHE)=2044.101 E(IMPR)=170.521 E(VDW )=261.163 E(ELEC)=-13455.135 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=64.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.841 E(kin)=47.592 temperature=3.964 | | Etotal =61.504 grad(E)=0.430 E(BOND)=35.569 E(ANGL)=34.151 | | E(DIHE)=11.832 E(IMPR)=4.452 E(VDW )=27.288 E(ELEC)=54.472 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1226.086 E(kin)=6008.368 temperature=500.422 | | Etotal =-7234.454 grad(E)=35.677 E(BOND)=1915.610 E(ANGL)=1731.922 | | E(DIHE)=2064.635 E(IMPR)=173.491 E(VDW )=249.947 E(ELEC)=-13442.817 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=62.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=49.399 E(kin)=49.557 temperature=4.127 | | Etotal =68.653 grad(E)=0.375 E(BOND)=42.054 E(ANGL)=31.171 | | E(DIHE)=39.380 E(IMPR)=10.166 E(VDW )=23.478 E(ELEC)=45.758 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=11.312 | | 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 485197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1296.924 E(kin)=6018.126 temperature=501.235 | | Etotal =-7315.050 grad(E)=35.450 E(BOND)=1927.564 E(ANGL)=1676.315 | | E(DIHE)=2061.957 E(IMPR)=171.105 E(VDW )=145.578 E(ELEC)=-13374.694 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=63.895 | | 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)=-1308.824 E(kin)=6005.336 temperature=500.169 | | Etotal =-7314.160 grad(E)=35.650 E(BOND)=1898.187 E(ANGL)=1720.718 | | E(DIHE)=2042.389 E(IMPR)=173.541 E(VDW )=178.155 E(ELEC)=-13390.789 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=52.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.825 E(kin)=53.688 temperature=4.472 | | Etotal =54.929 grad(E)=0.349 E(BOND)=36.717 E(ANGL)=38.206 | | E(DIHE)=13.966 E(IMPR)=3.044 E(VDW )=23.324 E(ELEC)=32.992 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1253.665 E(kin)=6007.358 temperature=500.338 | | Etotal =-7261.023 grad(E)=35.668 E(BOND)=1909.802 E(ANGL)=1728.188 | | E(DIHE)=2057.219 E(IMPR)=173.508 E(VDW )=226.016 E(ELEC)=-13425.474 | | E(HARM)=0.000 E(CDIH)=10.671 E(NCS )=0.000 E(NOE )=59.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=58.206 E(kin)=50.991 temperature=4.247 | | Etotal =74.563 grad(E)=0.367 E(BOND)=41.181 E(ANGL)=34.091 | | E(DIHE)=34.769 E(IMPR)=8.485 E(VDW )=41.160 E(ELEC)=48.582 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=10.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1318.653 E(kin)=5964.866 temperature=496.799 | | Etotal =-7283.519 grad(E)=35.642 E(BOND)=1932.443 E(ANGL)=1755.005 | | E(DIHE)=2036.286 E(IMPR)=170.292 E(VDW )=195.029 E(ELEC)=-13449.646 | | E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=63.153 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1283.921 E(kin)=6005.839 temperature=500.211 | | Etotal =-7289.761 grad(E)=35.685 E(BOND)=1904.755 E(ANGL)=1720.883 | | E(DIHE)=2035.967 E(IMPR)=164.083 E(VDW )=191.988 E(ELEC)=-13380.378 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=59.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.816 E(kin)=37.951 temperature=3.161 | | Etotal =41.770 grad(E)=0.341 E(BOND)=39.849 E(ANGL)=36.096 | | E(DIHE)=10.657 E(IMPR)=4.600 E(VDW )=19.499 E(ELEC)=39.480 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=7.772 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1261.229 E(kin)=6006.978 temperature=500.306 | | Etotal =-7268.207 grad(E)=35.673 E(BOND)=1908.540 E(ANGL)=1726.362 | | E(DIHE)=2051.906 E(IMPR)=171.152 E(VDW )=217.509 E(ELEC)=-13414.200 | | E(HARM)=0.000 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=59.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=52.757 E(kin)=48.068 temperature=4.003 | | Etotal =68.998 grad(E)=0.361 E(BOND)=40.910 E(ANGL)=34.747 | | E(DIHE)=31.933 E(IMPR)=8.714 E(VDW )=39.784 E(ELEC)=50.410 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=10.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.00611 -0.02662 -0.00843 ang. mom. [amu A/ps] : 33347.77569 44785.84709 -50911.54065 kin. ener. [Kcal/mol] : 0.19666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-1453.134 E(kin)=5748.545 temperature=478.782 | | Etotal =-7201.679 grad(E)=35.173 E(BOND)=1898.224 E(ANGL)=1802.948 | | E(DIHE)=2036.286 E(IMPR)=238.409 E(VDW )=195.029 E(ELEC)=-13449.646 | | E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=63.153 | | 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 484995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1845.997 E(kin)=5689.352 temperature=473.852 | | Etotal =-7535.349 grad(E)=34.472 E(BOND)=1859.720 E(ANGL)=1629.358 | | E(DIHE)=2049.075 E(IMPR)=199.629 E(VDW )=238.654 E(ELEC)=-13586.372 | | E(HARM)=0.000 E(CDIH)=17.004 E(NCS )=0.000 E(NOE )=57.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.108 E(kin)=5749.270 temperature=478.842 | | Etotal =-7459.378 grad(E)=34.711 E(BOND)=1855.113 E(ANGL)=1685.927 | | E(DIHE)=2048.625 E(IMPR)=211.908 E(VDW )=200.322 E(ELEC)=-13532.261 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=58.481 | | 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 50 steps ----------------------- | E(kin)+E(total)=126.022 E(kin)=46.635 temperature=3.884 | | Etotal =106.191 grad(E)=0.239 E(BOND)=30.055 E(ANGL)=33.374 | | E(DIHE)=6.611 E(IMPR)=11.780 E(VDW )=33.652 E(ELEC)=93.939 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1925.005 E(kin)=5709.920 temperature=475.565 | | Etotal =-7634.925 grad(E)=34.609 E(BOND)=1794.619 E(ANGL)=1687.602 | | E(DIHE)=2036.729 E(IMPR)=183.200 E(VDW )=201.998 E(ELEC)=-13615.571 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=69.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.408 E(kin)=5714.618 temperature=475.956 | | Etotal =-7541.026 grad(E)=34.554 E(BOND)=1830.181 E(ANGL)=1669.968 | | E(DIHE)=2055.803 E(IMPR)=190.093 E(VDW )=277.991 E(ELEC)=-13630.916 | | E(HARM)=0.000 E(CDIH)=10.607 E(NCS )=0.000 E(NOE )=55.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.649 E(kin)=40.280 temperature=3.355 | | Etotal =69.562 grad(E)=0.291 E(BOND)=32.160 E(ANGL)=21.934 | | E(DIHE)=15.472 E(IMPR)=4.390 E(VDW )=63.472 E(ELEC)=38.986 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1768.258 E(kin)=5731.944 temperature=477.399 | | Etotal =-7500.202 grad(E)=34.632 E(BOND)=1842.647 E(ANGL)=1677.947 | | E(DIHE)=2052.214 E(IMPR)=201.000 E(VDW )=239.157 E(ELEC)=-13581.588 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=56.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.402 E(kin)=46.892 temperature=3.905 | | Etotal =98.612 grad(E)=0.277 E(BOND)=33.529 E(ANGL)=29.345 | | E(DIHE)=12.427 E(IMPR)=14.071 E(VDW )=63.943 E(ELEC)=87.210 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1973.957 E(kin)=5632.613 temperature=469.126 | | Etotal =-7606.571 grad(E)=34.693 E(BOND)=1870.056 E(ANGL)=1649.838 | | E(DIHE)=2029.019 E(IMPR)=196.636 E(VDW )=295.078 E(ELEC)=-13714.661 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=59.697 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1927.996 E(kin)=5707.359 temperature=475.351 | | Etotal =-7635.355 grad(E)=34.418 E(BOND)=1815.404 E(ANGL)=1667.756 | | E(DIHE)=2035.577 E(IMPR)=191.741 E(VDW )=240.853 E(ELEC)=-13657.695 | | E(HARM)=0.000 E(CDIH)=11.077 E(NCS )=0.000 E(NOE )=59.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.692 E(kin)=36.106 temperature=3.007 | | Etotal =42.148 grad(E)=0.245 E(BOND)=25.942 E(ANGL)=26.112 | | E(DIHE)=5.901 E(IMPR)=11.048 E(VDW )=24.083 E(ELEC)=39.842 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=3.459 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1821.504 E(kin)=5723.749 temperature=476.717 | | Etotal =-7545.253 grad(E)=34.561 E(BOND)=1833.566 E(ANGL)=1674.550 | | E(DIHE)=2046.668 E(IMPR)=197.914 E(VDW )=239.722 E(ELEC)=-13606.957 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=57.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.746 E(kin)=45.108 temperature=3.757 | | Etotal =105.519 grad(E)=0.285 E(BOND)=33.745 E(ANGL)=28.713 | | E(DIHE)=13.269 E(IMPR)=13.847 E(VDW )=54.035 E(ELEC)=82.986 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1964.295 E(kin)=5697.285 temperature=474.512 | | Etotal =-7661.580 grad(E)=34.151 E(BOND)=1799.864 E(ANGL)=1615.897 | | E(DIHE)=2031.729 E(IMPR)=194.241 E(VDW )=323.279 E(ELEC)=-13702.036 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=62.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1970.170 E(kin)=5702.278 temperature=474.928 | | Etotal =-7672.448 grad(E)=34.367 E(BOND)=1810.687 E(ANGL)=1649.102 | | E(DIHE)=2032.017 E(IMPR)=198.071 E(VDW )=302.563 E(ELEC)=-13735.301 | | E(HARM)=0.000 E(CDIH)=11.681 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 50 steps ----------------------- | E(kin)+E(total)=42.680 E(kin)=49.192 temperature=4.097 | | Etotal =61.060 grad(E)=0.267 E(BOND)=26.885 E(ANGL)=38.620 | | E(DIHE)=12.216 E(IMPR)=2.998 E(VDW )=15.981 E(ELEC)=33.926 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=5.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1858.670 E(kin)=5718.381 temperature=476.270 | | Etotal =-7577.052 grad(E)=34.513 E(BOND)=1827.846 E(ANGL)=1668.188 | | E(DIHE)=2043.005 E(IMPR)=197.953 E(VDW )=255.432 E(ELEC)=-13639.043 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=58.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.187 E(kin)=47.090 temperature=3.922 | | Etotal =110.978 grad(E)=0.293 E(BOND)=33.658 E(ANGL)=33.356 | | E(DIHE)=14.478 E(IMPR)=12.085 E(VDW )=54.718 E(ELEC)=92.419 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=5.317 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.00815 -0.00609 0.01195 ang. mom. [amu A/ps] : -5387.97255 -91309.19874-171015.14092 kin. ener. [Kcal/mol] : 0.05927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-2170.632 E(kin)=5398.086 temperature=449.593 | | Etotal =-7568.719 grad(E)=33.786 E(BOND)=1768.356 E(ANGL)=1662.570 | | E(DIHE)=2031.729 E(IMPR)=271.938 E(VDW )=323.279 E(ELEC)=-13702.036 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=62.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2527.918 E(kin)=5457.851 temperature=454.571 | | Etotal =-7985.768 grad(E)=33.204 E(BOND)=1740.052 E(ANGL)=1571.194 | | E(DIHE)=2004.239 E(IMPR)=219.246 E(VDW )=291.663 E(ELEC)=-13879.679 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=61.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2378.417 E(kin)=5448.398 temperature=453.783 | | Etotal =-7826.815 grad(E)=33.509 E(BOND)=1738.320 E(ANGL)=1598.437 | | E(DIHE)=2028.571 E(IMPR)=232.309 E(VDW )=290.613 E(ELEC)=-13783.959 | | E(HARM)=0.000 E(CDIH)=11.647 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 50 steps ----------------------- | E(kin)+E(total)=106.778 E(kin)=38.431 temperature=3.201 | | Etotal =99.600 grad(E)=0.384 E(BOND)=41.618 E(ANGL)=26.891 | | E(DIHE)=15.002 E(IMPR)=12.294 E(VDW )=24.924 E(ELEC)=42.349 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2611.531 E(kin)=5465.264 temperature=455.188 | | Etotal =-8076.795 grad(E)=33.062 E(BOND)=1701.043 E(ANGL)=1564.291 | | E(DIHE)=2025.095 E(IMPR)=187.661 E(VDW )=234.353 E(ELEC)=-13856.873 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=59.497 | | 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)=-2573.799 E(kin)=5413.910 temperature=450.911 | | Etotal =-7987.709 grad(E)=33.172 E(BOND)=1718.033 E(ANGL)=1560.331 | | E(DIHE)=2016.498 E(IMPR)=205.957 E(VDW )=244.454 E(ELEC)=-13795.285 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=52.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.159 E(kin)=34.958 temperature=2.912 | | Etotal =42.714 grad(E)=0.331 E(BOND)=35.144 E(ANGL)=26.031 | | E(DIHE)=8.871 E(IMPR)=12.338 E(VDW )=25.821 E(ELEC)=47.473 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=8.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2476.108 E(kin)=5431.154 temperature=452.347 | | Etotal =-7907.262 grad(E)=33.340 E(BOND)=1728.177 E(ANGL)=1579.384 | | E(DIHE)=2022.535 E(IMPR)=219.133 E(VDW )=267.534 E(ELEC)=-13789.622 | | E(HARM)=0.000 E(CDIH)=10.543 E(NCS )=0.000 E(NOE )=55.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.458 E(kin)=40.581 temperature=3.380 | | Etotal =111.104 grad(E)=0.396 E(BOND)=39.830 E(ANGL)=32.610 | | E(DIHE)=13.723 E(IMPR)=18.036 E(VDW )=34.302 E(ELEC)=45.339 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2649.132 E(kin)=5425.350 temperature=451.864 | | Etotal =-8074.481 grad(E)=33.269 E(BOND)=1749.650 E(ANGL)=1581.882 | | E(DIHE)=2024.843 E(IMPR)=218.966 E(VDW )=298.171 E(ELEC)=-14016.858 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=52.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.763 E(kin)=5407.411 temperature=450.370 | | Etotal =-8021.174 grad(E)=33.113 E(BOND)=1711.998 E(ANGL)=1543.661 | | E(DIHE)=2037.109 E(IMPR)=204.368 E(VDW )=319.459 E(ELEC)=-13910.715 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=62.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.858 E(kin)=41.634 temperature=3.468 | | Etotal =48.776 grad(E)=0.349 E(BOND)=43.828 E(ANGL)=33.586 | | E(DIHE)=9.588 E(IMPR)=12.662 E(VDW )=47.669 E(ELEC)=45.197 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=8.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2521.993 E(kin)=5423.240 temperature=451.688 | | Etotal =-7945.233 grad(E)=33.264 E(BOND)=1722.784 E(ANGL)=1567.477 | | E(DIHE)=2027.393 E(IMPR)=214.211 E(VDW )=284.842 E(ELEC)=-13829.986 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=57.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.355 E(kin)=42.438 temperature=3.535 | | Etotal =109.114 grad(E)=0.396 E(BOND)=41.906 E(ANGL)=36.994 | | E(DIHE)=14.261 E(IMPR)=17.853 E(VDW )=46.271 E(ELEC)=72.869 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=8.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2648.993 E(kin)=5342.404 temperature=444.955 | | Etotal =-7991.397 grad(E)=33.616 E(BOND)=1797.463 E(ANGL)=1575.160 | | E(DIHE)=2035.942 E(IMPR)=217.480 E(VDW )=380.517 E(ELEC)=-14060.359 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=58.730 | | 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)=-2635.734 E(kin)=5401.504 temperature=449.878 | | Etotal =-8037.238 grad(E)=33.069 E(BOND)=1712.448 E(ANGL)=1565.959 | | E(DIHE)=2025.142 E(IMPR)=213.844 E(VDW )=336.062 E(ELEC)=-13959.693 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=60.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.781 E(kin)=36.022 temperature=3.000 | | Etotal =41.536 grad(E)=0.237 E(BOND)=42.391 E(ANGL)=24.836 | | E(DIHE)=5.812 E(IMPR)=6.371 E(VDW )=17.558 E(ELEC)=45.826 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2550.428 E(kin)=5417.806 temperature=451.235 | | Etotal =-7968.234 grad(E)=33.216 E(BOND)=1720.200 E(ANGL)=1567.097 | | E(DIHE)=2026.830 E(IMPR)=214.119 E(VDW )=297.647 E(ELEC)=-13862.413 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=58.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.835 E(kin)=41.997 temperature=3.498 | | Etotal =104.633 grad(E)=0.373 E(BOND)=42.265 E(ANGL)=34.366 | | E(DIHE)=12.725 E(IMPR)=15.787 E(VDW )=46.634 E(ELEC)=87.532 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.03592 -0.03891 0.00677 ang. mom. [amu A/ps] : -80400.30461 24516.40379 112745.24349 kin. ener. [Kcal/mol] : 0.68611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-2840.606 E(kin)=5050.165 temperature=420.615 | | Etotal =-7890.771 grad(E)=33.312 E(BOND)=1766.625 E(ANGL)=1619.632 | | E(DIHE)=2035.942 E(IMPR)=304.472 E(VDW )=380.517 E(ELEC)=-14060.359 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=58.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3252.084 E(kin)=5055.557 temperature=421.065 | | Etotal =-8307.640 grad(E)=32.720 E(BOND)=1758.566 E(ANGL)=1496.148 | | E(DIHE)=2035.280 E(IMPR)=243.750 E(VDW )=342.814 E(ELEC)=-14248.575 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=56.633 | | 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)=-3089.423 E(kin)=5152.834 temperature=429.167 | | Etotal =-8242.257 grad(E)=32.685 E(BOND)=1690.441 E(ANGL)=1504.932 | | E(DIHE)=2022.582 E(IMPR)=250.000 E(VDW )=337.166 E(ELEC)=-14118.115 | | E(HARM)=0.000 E(CDIH)=7.347 E(NCS )=0.000 E(NOE )=63.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.268 E(kin)=38.528 temperature=3.209 | | Etotal =114.351 grad(E)=0.264 E(BOND)=37.713 E(ANGL)=38.935 | | E(DIHE)=12.156 E(IMPR)=17.072 E(VDW )=16.538 E(ELEC)=67.844 | | E(HARM)=0.000 E(CDIH)=3.228 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 | ------------------------------------------------------------------------------- NBONDS: found 493359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3269.396 E(kin)=5168.262 temperature=430.451 | | Etotal =-8437.658 grad(E)=32.288 E(BOND)=1679.723 E(ANGL)=1481.269 | | E(DIHE)=2002.476 E(IMPR)=222.828 E(VDW )=323.695 E(ELEC)=-14219.706 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=66.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3226.790 E(kin)=5107.897 temperature=425.424 | | Etotal =-8334.687 grad(E)=32.482 E(BOND)=1673.423 E(ANGL)=1488.470 | | E(DIHE)=2024.646 E(IMPR)=229.134 E(VDW )=337.114 E(ELEC)=-14154.166 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=57.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.170 E(kin)=40.474 temperature=3.371 | | Etotal =44.384 grad(E)=0.197 E(BOND)=46.606 E(ANGL)=31.829 | | E(DIHE)=9.886 E(IMPR)=11.563 E(VDW )=11.448 E(ELEC)=35.592 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=5.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3158.107 E(kin)=5130.365 temperature=427.295 | | Etotal =-8288.472 grad(E)=32.584 E(BOND)=1681.932 E(ANGL)=1496.701 | | E(DIHE)=2023.614 E(IMPR)=239.567 E(VDW )=337.140 E(ELEC)=-14136.140 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=60.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.315 E(kin)=45.455 temperature=3.786 | | Etotal =98.280 grad(E)=0.254 E(BOND)=43.239 E(ANGL)=36.500 | | E(DIHE)=11.128 E(IMPR)=17.928 E(VDW )=14.223 E(ELEC)=57.094 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3247.513 E(kin)=5107.983 temperature=425.431 | | Etotal =-8355.496 grad(E)=32.162 E(BOND)=1649.389 E(ANGL)=1461.509 | | E(DIHE)=2021.024 E(IMPR)=231.257 E(VDW )=342.934 E(ELEC)=-14131.133 | | E(HARM)=0.000 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=62.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3296.397 E(kin)=5097.751 temperature=424.579 | | Etotal =-8394.148 grad(E)=32.369 E(BOND)=1670.775 E(ANGL)=1483.760 | | E(DIHE)=2018.731 E(IMPR)=218.859 E(VDW )=369.811 E(ELEC)=-14225.051 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=60.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.130 E(kin)=36.615 temperature=3.050 | | Etotal =47.854 grad(E)=0.184 E(BOND)=43.438 E(ANGL)=28.400 | | E(DIHE)=7.134 E(IMPR)=7.982 E(VDW )=26.738 E(ELEC)=47.590 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=5.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3204.203 E(kin)=5119.494 temperature=426.390 | | Etotal =-8323.697 grad(E)=32.512 E(BOND)=1678.213 E(ANGL)=1492.387 | | E(DIHE)=2021.986 E(IMPR)=232.664 E(VDW )=348.030 E(ELEC)=-14165.777 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=60.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.165 E(kin)=45.395 temperature=3.781 | | Etotal =98.408 grad(E)=0.254 E(BOND)=43.623 E(ANGL)=34.558 | | E(DIHE)=10.238 E(IMPR)=18.188 E(VDW )=24.705 E(ELEC)=68.445 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3376.461 E(kin)=5126.657 temperature=426.986 | | Etotal =-8503.118 grad(E)=32.160 E(BOND)=1653.097 E(ANGL)=1470.632 | | E(DIHE)=2016.915 E(IMPR)=234.767 E(VDW )=418.586 E(ELEC)=-14357.713 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=53.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3296.364 E(kin)=5120.143 temperature=426.444 | | Etotal =-8416.507 grad(E)=32.327 E(BOND)=1664.959 E(ANGL)=1465.544 | | E(DIHE)=2023.084 E(IMPR)=239.558 E(VDW )=338.172 E(ELEC)=-14212.484 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=56.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.274 E(kin)=30.544 temperature=2.544 | | Etotal =62.331 grad(E)=0.156 E(BOND)=34.506 E(ANGL)=23.545 | | E(DIHE)=9.552 E(IMPR)=8.940 E(VDW )=33.930 E(ELEC)=90.069 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3227.244 E(kin)=5119.656 temperature=426.403 | | Etotal =-8346.900 grad(E)=32.466 E(BOND)=1674.900 E(ANGL)=1485.676 | | E(DIHE)=2022.261 E(IMPR)=234.388 E(VDW )=345.566 E(ELEC)=-14177.454 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=59.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.122 E(kin)=42.176 temperature=3.513 | | Etotal =99.245 grad(E)=0.247 E(BOND)=41.927 E(ANGL)=34.196 | | E(DIHE)=10.082 E(IMPR)=16.643 E(VDW )=27.637 E(ELEC)=77.141 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.00063 0.02395 0.04443 ang. mom. [amu A/ps] : 19788.61186 -67809.20415 8095.81587 kin. ener. [Kcal/mol] : 0.61328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-3540.220 E(kin)=4854.108 temperature=404.286 | | Etotal =-8394.328 grad(E)=31.899 E(BOND)=1622.590 E(ANGL)=1516.022 | | E(DIHE)=2016.915 E(IMPR)=328.674 E(VDW )=418.586 E(ELEC)=-14357.713 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=53.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3840.004 E(kin)=4764.551 temperature=396.827 | | Etotal =-8604.555 grad(E)=31.402 E(BOND)=1624.604 E(ANGL)=1422.656 | | E(DIHE)=2030.625 E(IMPR)=238.646 E(VDW )=309.498 E(ELEC)=-14295.023 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=50.136 | | 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)=-3734.863 E(kin)=4837.221 temperature=402.880 | | Etotal =-8572.084 grad(E)=31.541 E(BOND)=1625.967 E(ANGL)=1431.933 | | E(DIHE)=2048.103 E(IMPR)=259.907 E(VDW )=341.284 E(ELEC)=-14344.908 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=56.434 | | 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)=110.668 E(kin)=42.094 temperature=3.506 | | Etotal =100.649 grad(E)=0.267 E(BOND)=32.731 E(ANGL)=32.124 | | E(DIHE)=14.317 E(IMPR)=26.995 E(VDW )=34.851 E(ELEC)=28.574 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3989.697 E(kin)=4828.129 temperature=402.123 | | Etotal =-8817.826 grad(E)=30.743 E(BOND)=1545.744 E(ANGL)=1384.493 | | E(DIHE)=2035.036 E(IMPR)=253.063 E(VDW )=390.601 E(ELEC)=-14504.866 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=72.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3915.213 E(kin)=4822.169 temperature=401.626 | | Etotal =-8737.383 grad(E)=31.275 E(BOND)=1608.741 E(ANGL)=1413.315 | | E(DIHE)=2028.948 E(IMPR)=246.053 E(VDW )=362.291 E(ELEC)=-14468.538 | | E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=61.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.818 E(kin)=27.231 temperature=2.268 | | Etotal =61.689 grad(E)=0.230 E(BOND)=28.514 E(ANGL)=17.455 | | E(DIHE)=5.745 E(IMPR)=7.511 E(VDW )=24.610 E(ELEC)=71.329 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=6.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3825.038 E(kin)=4829.695 temperature=402.253 | | Etotal =-8654.734 grad(E)=31.408 E(BOND)=1617.354 E(ANGL)=1422.624 | | E(DIHE)=2038.526 E(IMPR)=252.980 E(VDW )=351.787 E(ELEC)=-14406.723 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=59.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.432 E(kin)=36.240 temperature=3.018 | | Etotal =117.468 grad(E)=0.282 E(BOND)=31.880 E(ANGL)=27.477 | | E(DIHE)=14.516 E(IMPR)=20.990 E(VDW )=31.944 E(ELEC)=82.299 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=6.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4043.439 E(kin)=4843.783 temperature=403.426 | | Etotal =-8887.222 grad(E)=30.729 E(BOND)=1599.428 E(ANGL)=1275.381 | | E(DIHE)=2042.987 E(IMPR)=276.812 E(VDW )=478.775 E(ELEC)=-14625.049 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=56.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4011.842 E(kin)=4809.559 temperature=400.576 | | Etotal =-8821.401 grad(E)=31.109 E(BOND)=1604.944 E(ANGL)=1365.438 | | E(DIHE)=2036.096 E(IMPR)=243.629 E(VDW )=456.697 E(ELEC)=-14591.889 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=55.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.953 E(kin)=34.422 temperature=2.867 | | Etotal =46.081 grad(E)=0.317 E(BOND)=25.960 E(ANGL)=35.417 | | E(DIHE)=6.822 E(IMPR)=12.965 E(VDW )=27.407 E(ELEC)=42.756 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3887.306 E(kin)=4822.983 temperature=401.694 | | Etotal =-8710.290 grad(E)=31.308 E(BOND)=1613.217 E(ANGL)=1403.562 | | E(DIHE)=2037.716 E(IMPR)=249.863 E(VDW )=386.757 E(ELEC)=-14468.445 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=57.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.860 E(kin)=36.887 temperature=3.072 | | Etotal =126.807 grad(E)=0.326 E(BOND)=30.601 E(ANGL)=40.598 | | E(DIHE)=12.542 E(IMPR)=19.214 E(VDW )=58.107 E(ELEC)=112.890 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=7.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4100.061 E(kin)=4825.674 temperature=401.918 | | Etotal =-8925.735 grad(E)=30.963 E(BOND)=1597.650 E(ANGL)=1357.110 | | E(DIHE)=2039.546 E(IMPR)=223.832 E(VDW )=397.277 E(ELEC)=-14610.402 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=64.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4062.903 E(kin)=4809.497 temperature=400.571 | | Etotal =-8872.399 grad(E)=31.028 E(BOND)=1598.357 E(ANGL)=1351.480 | | E(DIHE)=2036.758 E(IMPR)=239.531 E(VDW )=440.707 E(ELEC)=-14610.066 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=62.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.761 E(kin)=32.081 temperature=2.672 | | Etotal =39.699 grad(E)=0.351 E(BOND)=20.130 E(ANGL)=30.549 | | E(DIHE)=11.726 E(IMPR)=17.351 E(VDW )=25.291 E(ELEC)=18.879 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=3.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3931.205 E(kin)=4819.612 temperature=401.413 | | Etotal =-8750.817 grad(E)=31.238 E(BOND)=1609.502 E(ANGL)=1390.542 | | E(DIHE)=2037.476 E(IMPR)=247.280 E(VDW )=400.245 E(ELEC)=-14503.850 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=59.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.199 E(kin)=36.220 temperature=3.017 | | Etotal =131.838 grad(E)=0.354 E(BOND)=29.069 E(ANGL)=44.475 | | E(DIHE)=12.350 E(IMPR)=19.291 E(VDW )=56.903 E(ELEC)=115.792 | | E(HARM)=0.000 E(CDIH)=2.973 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.05863 0.04259 -0.03729 ang. mom. [amu A/ps] : 63357.97757 -14552.55254 74852.69196 kin. ener. [Kcal/mol] : 1.59858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-4308.402 E(kin)=4514.098 temperature=375.968 | | Etotal =-8822.500 grad(E)=30.816 E(BOND)=1570.951 E(ANGL)=1397.512 | | E(DIHE)=2039.546 E(IMPR)=313.364 E(VDW )=397.277 E(ELEC)=-14610.402 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=64.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4600.504 E(kin)=4496.796 temperature=374.527 | | Etotal =-9097.300 grad(E)=30.268 E(BOND)=1525.594 E(ANGL)=1302.811 | | E(DIHE)=2029.942 E(IMPR)=236.792 E(VDW )=444.593 E(ELEC)=-14695.450 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=53.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4490.874 E(kin)=4538.039 temperature=377.962 | | Etotal =-9028.914 grad(E)=30.359 E(BOND)=1542.755 E(ANGL)=1336.880 | | E(DIHE)=2035.124 E(IMPR)=263.900 E(VDW )=383.641 E(ELEC)=-14658.191 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=58.906 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.594 E(kin)=35.804 temperature=2.982 | | Etotal =82.364 grad(E)=0.248 E(BOND)=26.321 E(ANGL)=36.730 | | E(DIHE)=10.193 E(IMPR)=20.006 E(VDW )=23.984 E(ELEC)=33.929 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=3.443 | | 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 499100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4632.652 E(kin)=4506.192 temperature=375.309 | | Etotal =-9138.844 grad(E)=30.063 E(BOND)=1521.313 E(ANGL)=1322.577 | | E(DIHE)=2036.567 E(IMPR)=251.227 E(VDW )=361.225 E(ELEC)=-14703.481 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=64.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4643.412 E(kin)=4506.673 temperature=375.349 | | Etotal =-9150.085 grad(E)=30.079 E(BOND)=1522.884 E(ANGL)=1305.761 | | E(DIHE)=2030.669 E(IMPR)=241.079 E(VDW )=382.469 E(ELEC)=-14703.062 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=62.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.574 E(kin)=35.776 temperature=2.980 | | Etotal =37.963 grad(E)=0.230 E(BOND)=24.841 E(ANGL)=22.454 | | E(DIHE)=4.059 E(IMPR)=16.154 E(VDW )=28.771 E(ELEC)=19.610 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4567.143 E(kin)=4522.356 temperature=376.656 | | Etotal =-9089.499 grad(E)=30.219 E(BOND)=1532.819 E(ANGL)=1321.320 | | E(DIHE)=2032.897 E(IMPR)=252.490 E(VDW )=383.055 E(ELEC)=-14680.627 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=60.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.008 E(kin)=39.075 temperature=3.254 | | Etotal =88.222 grad(E)=0.277 E(BOND)=27.452 E(ANGL)=34.187 | | E(DIHE)=8.071 E(IMPR)=21.466 E(VDW )=26.492 E(ELEC)=35.654 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=6.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4678.303 E(kin)=4520.673 temperature=376.515 | | Etotal =-9198.976 grad(E)=29.891 E(BOND)=1551.688 E(ANGL)=1287.290 | | E(DIHE)=2028.224 E(IMPR)=238.962 E(VDW )=457.539 E(ELEC)=-14839.787 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=68.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4666.135 E(kin)=4508.248 temperature=375.481 | | Etotal =-9174.384 grad(E)=30.041 E(BOND)=1523.127 E(ANGL)=1329.516 | | E(DIHE)=2037.655 E(IMPR)=253.710 E(VDW )=394.351 E(ELEC)=-14778.728 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=57.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.069 E(kin)=22.289 temperature=1.856 | | Etotal =23.757 grad(E)=0.133 E(BOND)=19.134 E(ANGL)=20.555 | | E(DIHE)=8.396 E(IMPR)=8.057 E(VDW )=30.335 E(ELEC)=27.410 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4600.140 E(kin)=4517.654 temperature=376.264 | | Etotal =-9117.794 grad(E)=30.160 E(BOND)=1529.589 E(ANGL)=1324.052 | | E(DIHE)=2034.483 E(IMPR)=252.896 E(VDW )=386.820 E(ELEC)=-14713.327 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=59.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.921 E(kin)=35.039 temperature=2.918 | | Etotal =83.535 grad(E)=0.253 E(BOND)=25.404 E(ANGL)=30.576 | | E(DIHE)=8.483 E(IMPR)=18.143 E(VDW )=28.337 E(ELEC)=56.891 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=6.597 | | 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 502496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4805.408 E(kin)=4581.539 temperature=381.585 | | Etotal =-9386.947 grad(E)=29.351 E(BOND)=1510.867 E(ANGL)=1239.968 | | E(DIHE)=2014.257 E(IMPR)=249.300 E(VDW )=442.169 E(ELEC)=-14907.643 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=54.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4752.622 E(kin)=4518.961 temperature=376.373 | | Etotal =-9271.583 grad(E)=29.901 E(BOND)=1516.367 E(ANGL)=1299.270 | | E(DIHE)=2027.364 E(IMPR)=244.030 E(VDW )=473.855 E(ELEC)=-14899.306 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=59.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.941 E(kin)=32.244 temperature=2.686 | | Etotal =56.170 grad(E)=0.345 E(BOND)=29.942 E(ANGL)=23.859 | | E(DIHE)=11.410 E(IMPR)=15.544 E(VDW )=13.842 E(ELEC)=32.475 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=3.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4638.261 E(kin)=4517.980 temperature=376.291 | | Etotal =-9156.241 grad(E)=30.095 E(BOND)=1526.283 E(ANGL)=1317.857 | | E(DIHE)=2032.703 E(IMPR)=250.680 E(VDW )=408.579 E(ELEC)=-14759.822 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=59.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.899 E(kin)=34.366 temperature=2.862 | | Etotal =102.259 grad(E)=0.300 E(BOND)=27.220 E(ANGL)=30.962 | | E(DIHE)=9.799 E(IMPR)=17.945 E(VDW )=45.502 E(ELEC)=95.793 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=6.042 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.02648 -0.02872 -0.00863 ang. mom. [amu A/ps] :-138516.43312-146371.24636 118512.80684 kin. ener. [Kcal/mol] : 0.38523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-5032.554 E(kin)=4242.637 temperature=353.359 | | Etotal =-9275.191 grad(E)=29.294 E(BOND)=1486.904 E(ANGL)=1275.968 | | E(DIHE)=2014.257 E(IMPR)=349.020 E(VDW )=442.169 E(ELEC)=-14907.643 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=54.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5310.094 E(kin)=4174.813 temperature=347.710 | | Etotal =-9484.906 grad(E)=29.222 E(BOND)=1469.457 E(ANGL)=1232.663 | | E(DIHE)=2032.611 E(IMPR)=247.702 E(VDW )=473.480 E(ELEC)=-14993.697 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=49.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5231.140 E(kin)=4235.815 temperature=352.790 | | Etotal =-9466.955 grad(E)=28.949 E(BOND)=1448.746 E(ANGL)=1236.030 | | E(DIHE)=2020.819 E(IMPR)=261.923 E(VDW )=427.240 E(ELEC)=-14923.992 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=53.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.942 E(kin)=43.384 temperature=3.613 | | Etotal =79.872 grad(E)=0.295 E(BOND)=29.388 E(ANGL)=28.009 | | E(DIHE)=3.296 E(IMPR)=23.810 E(VDW )=25.755 E(ELEC)=31.094 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=2.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5347.407 E(kin)=4178.646 temperature=348.029 | | Etotal =-9526.053 grad(E)=28.936 E(BOND)=1458.192 E(ANGL)=1237.712 | | E(DIHE)=2011.236 E(IMPR)=256.727 E(VDW )=483.293 E(ELEC)=-15066.579 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=83.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5327.421 E(kin)=4206.690 temperature=350.365 | | Etotal =-9534.111 grad(E)=28.779 E(BOND)=1446.354 E(ANGL)=1240.068 | | E(DIHE)=2024.169 E(IMPR)=249.338 E(VDW )=482.873 E(ELEC)=-15051.544 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=67.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.131 E(kin)=34.475 temperature=2.871 | | Etotal =45.940 grad(E)=0.335 E(BOND)=25.349 E(ANGL)=24.097 | | E(DIHE)=9.650 E(IMPR)=7.781 E(VDW )=10.464 E(ELEC)=35.379 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=8.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5279.281 E(kin)=4221.252 temperature=351.577 | | Etotal =-9500.533 grad(E)=28.864 E(BOND)=1447.550 E(ANGL)=1238.049 | | E(DIHE)=2022.494 E(IMPR)=255.631 E(VDW )=455.056 E(ELEC)=-14987.768 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=60.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.678 E(kin)=41.802 temperature=3.482 | | Etotal =73.297 grad(E)=0.327 E(BOND)=27.469 E(ANGL)=26.204 | | E(DIHE)=7.403 E(IMPR)=18.797 E(VDW )=34.061 E(ELEC)=71.949 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=9.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5367.332 E(kin)=4265.190 temperature=355.237 | | Etotal =-9632.521 grad(E)=28.369 E(BOND)=1426.014 E(ANGL)=1231.445 | | E(DIHE)=2025.311 E(IMPR)=232.422 E(VDW )=514.444 E(ELEC)=-15134.081 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=63.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5378.707 E(kin)=4206.218 temperature=350.325 | | Etotal =-9584.926 grad(E)=28.680 E(BOND)=1444.608 E(ANGL)=1217.768 | | E(DIHE)=2021.579 E(IMPR)=237.961 E(VDW )=506.200 E(ELEC)=-15083.427 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=61.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.272 E(kin)=32.548 temperature=2.711 | | Etotal =33.419 grad(E)=0.284 E(BOND)=24.622 E(ANGL)=26.531 | | E(DIHE)=6.406 E(IMPR)=8.574 E(VDW )=29.806 E(ELEC)=29.491 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=8.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5312.423 E(kin)=4216.241 temperature=351.160 | | Etotal =-9528.664 grad(E)=28.803 E(BOND)=1446.569 E(ANGL)=1231.289 | | E(DIHE)=2022.189 E(IMPR)=249.741 E(VDW )=472.104 E(ELEC)=-15019.654 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=60.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.864 E(kin)=39.602 temperature=3.298 | | Etotal =74.409 grad(E)=0.325 E(BOND)=26.590 E(ANGL)=27.996 | | E(DIHE)=7.099 E(IMPR)=18.151 E(VDW )=40.631 E(ELEC)=75.990 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=9.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5493.299 E(kin)=4220.709 temperature=351.532 | | Etotal =-9714.007 grad(E)=28.370 E(BOND)=1401.621 E(ANGL)=1202.910 | | E(DIHE)=2036.778 E(IMPR)=218.604 E(VDW )=419.954 E(ELEC)=-15076.658 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=71.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5446.845 E(kin)=4216.691 temperature=351.198 | | Etotal =-9663.536 grad(E)=28.612 E(BOND)=1439.123 E(ANGL)=1225.021 | | E(DIHE)=2019.316 E(IMPR)=238.529 E(VDW )=490.564 E(ELEC)=-15147.851 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=64.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.541 E(kin)=25.723 temperature=2.142 | | Etotal =38.874 grad(E)=0.313 E(BOND)=22.486 E(ANGL)=21.664 | | E(DIHE)=9.902 E(IMPR)=9.508 E(VDW )=38.998 E(ELEC)=34.245 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5346.028 E(kin)=4216.353 temperature=351.169 | | Etotal =-9562.382 grad(E)=28.755 E(BOND)=1444.708 E(ANGL)=1229.722 | | E(DIHE)=2021.471 E(IMPR)=246.938 E(VDW )=476.719 E(ELEC)=-15051.703 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=61.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.421 E(kin)=36.629 temperature=3.051 | | Etotal =89.112 grad(E)=0.333 E(BOND)=25.828 E(ANGL)=26.694 | | E(DIHE)=7.991 E(IMPR)=17.125 E(VDW )=41.015 E(ELEC)=87.781 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.00772 -0.03806 0.06369 ang. mom. [amu A/ps] : 188301.43377-102233.26830 114219.08961 kin. ener. [Kcal/mol] : 1.33911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-5729.717 E(kin)=3881.902 temperature=323.314 | | Etotal =-9611.619 grad(E)=28.371 E(BOND)=1378.288 E(ANGL)=1241.189 | | E(DIHE)=2036.778 E(IMPR)=306.046 E(VDW )=419.954 E(ELEC)=-15076.658 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=71.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5966.792 E(kin)=3955.518 temperature=329.445 | | Etotal =-9922.310 grad(E)=28.056 E(BOND)=1349.963 E(ANGL)=1183.430 | | E(DIHE)=2027.800 E(IMPR)=226.216 E(VDW )=561.560 E(ELEC)=-15345.017 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=60.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5868.281 E(kin)=3933.267 temperature=327.592 | | Etotal =-9801.548 grad(E)=28.250 E(BOND)=1402.753 E(ANGL)=1180.036 | | E(DIHE)=2035.333 E(IMPR)=236.971 E(VDW )=519.002 E(ELEC)=-15245.384 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=61.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.371 E(kin)=35.889 temperature=2.989 | | Etotal =72.034 grad(E)=0.377 E(BOND)=41.457 E(ANGL)=17.246 | | E(DIHE)=8.830 E(IMPR)=21.159 E(VDW )=46.029 E(ELEC)=74.166 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=8.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6134.151 E(kin)=3918.209 temperature=326.338 | | Etotal =-10052.360 grad(E)=27.960 E(BOND)=1422.756 E(ANGL)=1129.764 | | E(DIHE)=2037.565 E(IMPR)=216.719 E(VDW )=577.063 E(ELEC)=-15517.779 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=73.348 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6053.314 E(kin)=3922.338 temperature=326.682 | | Etotal =-9975.651 grad(E)=27.958 E(BOND)=1379.848 E(ANGL)=1149.371 | | E(DIHE)=2027.851 E(IMPR)=234.204 E(VDW )=564.765 E(ELEC)=-15402.564 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=62.503 | | 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)=54.920 E(kin)=30.733 temperature=2.560 | | Etotal =62.419 grad(E)=0.212 E(BOND)=38.278 E(ANGL)=21.001 | | E(DIHE)=12.156 E(IMPR)=8.663 E(VDW )=9.986 E(ELEC)=60.946 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5960.797 E(kin)=3927.802 temperature=327.137 | | Etotal =-9888.600 grad(E)=28.104 E(BOND)=1391.300 E(ANGL)=1164.704 | | E(DIHE)=2031.592 E(IMPR)=235.588 E(VDW )=541.884 E(ELEC)=-15323.974 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=61.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.956 E(kin)=33.854 temperature=2.820 | | Etotal =110.093 grad(E)=0.339 E(BOND)=41.511 E(ANGL)=24.583 | | E(DIHE)=11.263 E(IMPR)=16.226 E(VDW )=40.408 E(ELEC)=103.845 | | E(HARM)=0.000 E(CDIH)=2.409 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 | ------------------------------------------------------------------------------- NBONDS: found 508311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6140.664 E(kin)=3887.463 temperature=323.777 | | Etotal =-10028.127 grad(E)=27.860 E(BOND)=1417.286 E(ANGL)=1102.096 | | E(DIHE)=2050.881 E(IMPR)=246.795 E(VDW )=550.978 E(ELEC)=-15458.548 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=54.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6164.296 E(kin)=3901.851 temperature=324.975 | | Etotal =-10066.147 grad(E)=27.722 E(BOND)=1371.325 E(ANGL)=1134.803 | | E(DIHE)=2049.062 E(IMPR)=220.165 E(VDW )=547.434 E(ELEC)=-15454.913 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=60.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.658 E(kin)=27.979 temperature=2.330 | | Etotal =34.074 grad(E)=0.191 E(BOND)=41.074 E(ANGL)=20.624 | | E(DIHE)=6.481 E(IMPR)=9.160 E(VDW )=28.296 E(ELEC)=36.011 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6028.630 E(kin)=3919.152 temperature=326.416 | | Etotal =-9947.782 grad(E)=27.977 E(BOND)=1384.642 E(ANGL)=1154.737 | | E(DIHE)=2037.415 E(IMPR)=230.447 E(VDW )=543.734 E(ELEC)=-15367.620 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=61.349 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.715 E(kin)=34.273 temperature=2.855 | | Etotal =124.388 grad(E)=0.348 E(BOND)=42.424 E(ANGL)=27.264 | | E(DIHE)=12.900 E(IMPR)=16.011 E(VDW )=36.909 E(ELEC)=106.918 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=6.582 | | 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 509633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6147.226 E(kin)=3868.094 temperature=322.164 | | Etotal =-10015.319 grad(E)=28.236 E(BOND)=1444.533 E(ANGL)=1154.289 | | E(DIHE)=2033.780 E(IMPR)=205.903 E(VDW )=629.435 E(ELEC)=-15534.930 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=45.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6135.254 E(kin)=3903.581 temperature=325.119 | | Etotal =-10038.835 grad(E)=27.784 E(BOND)=1375.544 E(ANGL)=1129.071 | | E(DIHE)=2026.069 E(IMPR)=229.225 E(VDW )=579.683 E(ELEC)=-15441.721 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=54.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.838 E(kin)=34.396 temperature=2.865 | | Etotal =34.369 grad(E)=0.288 E(BOND)=37.345 E(ANGL)=22.795 | | E(DIHE)=10.804 E(IMPR)=11.251 E(VDW )=37.986 E(ELEC)=38.147 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=9.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6055.286 E(kin)=3915.259 temperature=326.092 | | Etotal =-9970.545 grad(E)=27.929 E(BOND)=1382.367 E(ANGL)=1148.320 | | E(DIHE)=2034.579 E(IMPR)=230.141 E(VDW )=552.721 E(ELEC)=-15386.145 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=59.664 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.806 E(kin)=34.961 temperature=2.912 | | Etotal =115.992 grad(E)=0.344 E(BOND)=41.401 E(ANGL)=28.477 | | E(DIHE)=13.346 E(IMPR)=14.973 E(VDW )=40.308 E(ELEC)=99.835 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=8.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.03915 0.04262 0.00546 ang. mom. [amu A/ps] : 139347.84594 67393.42760 64698.00457 kin. ener. [Kcal/mol] : 0.81338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-6274.056 E(kin)=3647.935 temperature=303.827 | | Etotal =-9921.990 grad(E)=28.305 E(BOND)=1420.533 E(ANGL)=1191.376 | | E(DIHE)=2033.780 E(IMPR)=286.145 E(VDW )=629.435 E(ELEC)=-15534.930 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=45.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6725.873 E(kin)=3648.376 temperature=303.864 | | Etotal =-10374.249 grad(E)=26.937 E(BOND)=1331.419 E(ANGL)=1071.940 | | E(DIHE)=2055.782 E(IMPR)=216.924 E(VDW )=580.612 E(ELEC)=-15699.155 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=61.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6541.193 E(kin)=3657.484 temperature=304.623 | | Etotal =-10198.677 grad(E)=27.273 E(BOND)=1315.996 E(ANGL)=1101.968 | | E(DIHE)=2044.360 E(IMPR)=230.019 E(VDW )=570.682 E(ELEC)=-15528.103 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=59.009 | | 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 50 steps ----------------------- | E(kin)+E(total)=126.083 E(kin)=31.495 temperature=2.623 | | Etotal =112.468 grad(E)=0.338 E(BOND)=35.522 E(ANGL)=35.405 | | E(DIHE)=9.705 E(IMPR)=12.785 E(VDW )=24.933 E(ELEC)=77.547 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=9.353 | | 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 510375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6865.568 E(kin)=3602.252 temperature=300.022 | | Etotal =-10467.821 grad(E)=26.515 E(BOND)=1318.957 E(ANGL)=1062.763 | | E(DIHE)=2022.647 E(IMPR)=223.116 E(VDW )=583.136 E(ELEC)=-15752.826 | | E(HARM)=0.000 E(CDIH)=10.736 E(NCS )=0.000 E(NOE )=63.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6825.788 E(kin)=3617.064 temperature=301.256 | | Etotal =-10442.851 grad(E)=26.774 E(BOND)=1290.959 E(ANGL)=1096.179 | | E(DIHE)=2042.334 E(IMPR)=214.809 E(VDW )=621.770 E(ELEC)=-15774.512 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=58.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.293 E(kin)=24.935 temperature=2.077 | | Etotal =35.232 grad(E)=0.307 E(BOND)=34.033 E(ANGL)=21.794 | | E(DIHE)=13.399 E(IMPR)=5.981 E(VDW )=24.432 E(ELEC)=45.776 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=6.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6683.491 E(kin)=3637.274 temperature=302.939 | | Etotal =-10320.764 grad(E)=27.023 E(BOND)=1303.477 E(ANGL)=1099.073 | | E(DIHE)=2043.347 E(IMPR)=222.414 E(VDW )=596.226 E(ELEC)=-15651.308 | | E(HARM)=0.000 E(CDIH)=7.449 E(NCS )=0.000 E(NOE )=58.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.088 E(kin)=34.861 temperature=2.903 | | Etotal =147.819 grad(E)=0.408 E(BOND)=36.969 E(ANGL)=29.541 | | E(DIHE)=11.743 E(IMPR)=12.548 E(VDW )=35.521 E(ELEC)=138.686 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=7.964 | | 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 509903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6868.847 E(kin)=3657.130 temperature=304.593 | | Etotal =-10525.977 grad(E)=26.314 E(BOND)=1275.134 E(ANGL)=1059.659 | | E(DIHE)=2033.894 E(IMPR)=207.233 E(VDW )=615.872 E(ELEC)=-15796.006 | | E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=67.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6877.338 E(kin)=3603.803 temperature=300.152 | | Etotal =-10481.141 grad(E)=26.648 E(BOND)=1278.673 E(ANGL)=1072.281 | | E(DIHE)=2035.329 E(IMPR)=216.649 E(VDW )=626.800 E(ELEC)=-15784.138 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=63.804 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.240 E(kin)=23.687 temperature=1.973 | | Etotal =25.645 grad(E)=0.274 E(BOND)=37.600 E(ANGL)=22.799 | | E(DIHE)=6.708 E(IMPR)=8.584 E(VDW )=23.827 E(ELEC)=38.563 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=7.934 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6748.106 E(kin)=3626.117 temperature=302.010 | | Etotal =-10374.223 grad(E)=26.898 E(BOND)=1295.209 E(ANGL)=1090.143 | | E(DIHE)=2040.674 E(IMPR)=220.492 E(VDW )=606.417 E(ELEC)=-15695.584 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=60.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.394 E(kin)=35.301 temperature=2.940 | | Etotal =143.185 grad(E)=0.409 E(BOND)=38.976 E(ANGL)=30.242 | | E(DIHE)=11.010 E(IMPR)=11.701 E(VDW )=35.187 E(ELEC)=131.298 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6881.436 E(kin)=3634.254 temperature=302.688 | | Etotal =-10515.690 grad(E)=26.451 E(BOND)=1287.732 E(ANGL)=1035.696 | | E(DIHE)=2024.405 E(IMPR)=200.523 E(VDW )=683.312 E(ELEC)=-15812.347 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=57.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6894.674 E(kin)=3603.469 temperature=300.124 | | Etotal =-10498.143 grad(E)=26.574 E(BOND)=1278.274 E(ANGL)=1062.355 | | E(DIHE)=2031.407 E(IMPR)=213.752 E(VDW )=661.092 E(ELEC)=-15814.994 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=61.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.602 E(kin)=21.214 temperature=1.767 | | Etotal =22.465 grad(E)=0.148 E(BOND)=30.916 E(ANGL)=24.349 | | E(DIHE)=5.775 E(IMPR)=9.145 E(VDW )=31.302 E(ELEC)=34.155 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=7.065 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6784.748 E(kin)=3620.455 temperature=301.539 | | Etotal =-10405.203 grad(E)=26.817 E(BOND)=1290.975 E(ANGL)=1083.196 | | E(DIHE)=2038.357 E(IMPR)=218.807 E(VDW )=620.086 E(ELEC)=-15725.437 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=60.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.605 E(kin)=33.813 temperature=2.816 | | Etotal =135.580 grad(E)=0.388 E(BOND)=37.843 E(ANGL)=31.287 | | E(DIHE)=10.740 E(IMPR)=11.494 E(VDW )=41.642 E(ELEC)=126.073 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.01371 -0.07753 0.03031 ang. mom. [amu A/ps] : 98227.96912 108402.43272 56187.03610 kin. ener. [Kcal/mol] : 1.71313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-7164.828 E(kin)=3275.984 temperature=272.848 | | Etotal =-10440.811 grad(E)=26.625 E(BOND)=1265.396 E(ANGL)=1072.285 | | E(DIHE)=2024.405 E(IMPR)=261.149 E(VDW )=683.312 E(ELEC)=-15812.347 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=57.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7510.421 E(kin)=3335.763 temperature=277.827 | | Etotal =-10846.184 grad(E)=25.555 E(BOND)=1224.221 E(ANGL)=953.205 | | E(DIHE)=2039.262 E(IMPR)=212.666 E(VDW )=645.642 E(ELEC)=-15999.396 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=74.524 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7342.110 E(kin)=3345.351 temperature=278.626 | | Etotal =-10687.462 grad(E)=25.929 E(BOND)=1237.221 E(ANGL)=1008.086 | | E(DIHE)=2036.629 E(IMPR)=211.831 E(VDW )=621.175 E(ELEC)=-15869.525 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=59.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.250 E(kin)=25.870 temperature=2.155 | | Etotal =105.567 grad(E)=0.316 E(BOND)=26.348 E(ANGL)=25.995 | | E(DIHE)=5.514 E(IMPR)=13.204 E(VDW )=32.924 E(ELEC)=85.089 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=7.661 | | 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 512131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7560.719 E(kin)=3297.408 temperature=274.633 | | Etotal =-10858.127 grad(E)=25.498 E(BOND)=1226.396 E(ANGL)=999.866 | | E(DIHE)=2043.087 E(IMPR)=197.623 E(VDW )=724.254 E(ELEC)=-16111.347 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=53.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7544.152 E(kin)=3306.645 temperature=275.402 | | Etotal =-10850.797 grad(E)=25.624 E(BOND)=1219.211 E(ANGL)=971.953 | | E(DIHE)=2044.516 E(IMPR)=210.224 E(VDW )=648.359 E(ELEC)=-16012.773 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=61.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.267 E(kin)=19.592 temperature=1.632 | | Etotal =22.576 grad(E)=0.203 E(BOND)=19.945 E(ANGL)=22.013 | | E(DIHE)=4.843 E(IMPR)=11.676 E(VDW )=27.623 E(ELEC)=38.730 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=5.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7443.131 E(kin)=3325.998 temperature=277.014 | | Etotal =-10769.129 grad(E)=25.777 E(BOND)=1228.216 E(ANGL)=990.020 | | E(DIHE)=2040.573 E(IMPR)=211.028 E(VDW )=634.767 E(ELEC)=-15941.149 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=60.547 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.358 E(kin)=30.018 temperature=2.500 | | Etotal =111.789 grad(E)=0.306 E(BOND)=25.042 E(ANGL)=30.109 | | E(DIHE)=6.518 E(IMPR)=12.489 E(VDW )=33.290 E(ELEC)=97.468 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7601.994 E(kin)=3297.569 temperature=274.646 | | Etotal =-10899.563 grad(E)=25.359 E(BOND)=1194.001 E(ANGL)=1023.613 | | E(DIHE)=2026.947 E(IMPR)=200.625 E(VDW )=678.189 E(ELEC)=-16080.363 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=52.580 | | 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)=-7606.310 E(kin)=3306.781 temperature=275.413 | | Etotal =-10913.092 grad(E)=25.573 E(BOND)=1217.111 E(ANGL)=985.728 | | E(DIHE)=2029.987 E(IMPR)=199.887 E(VDW )=720.320 E(ELEC)=-16131.353 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=57.936 | | 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)=28.106 E(kin)=27.691 temperature=2.306 | | Etotal =34.331 grad(E)=0.287 E(BOND)=23.110 E(ANGL)=19.355 | | E(DIHE)=6.229 E(IMPR)=7.429 E(VDW )=29.405 E(ELEC)=31.629 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=4.626 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7497.524 E(kin)=3319.593 temperature=276.480 | | Etotal =-10817.117 grad(E)=25.709 E(BOND)=1224.514 E(ANGL)=988.589 | | E(DIHE)=2037.044 E(IMPR)=207.314 E(VDW )=663.285 E(ELEC)=-16004.550 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=59.677 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.710 E(kin)=30.633 temperature=2.551 | | Etotal =115.454 grad(E)=0.315 E(BOND)=24.970 E(ANGL)=27.080 | | E(DIHE)=8.134 E(IMPR)=12.246 E(VDW )=51.513 E(ELEC)=121.270 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=6.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7636.786 E(kin)=3333.827 temperature=277.666 | | Etotal =-10970.612 grad(E)=25.694 E(BOND)=1233.291 E(ANGL)=968.744 | | E(DIHE)=2015.914 E(IMPR)=212.228 E(VDW )=714.541 E(ELEC)=-16176.228 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=53.802 | | 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)=-7603.619 E(kin)=3308.208 temperature=275.532 | | Etotal =-10911.826 grad(E)=25.610 E(BOND)=1222.889 E(ANGL)=980.577 | | E(DIHE)=2031.707 E(IMPR)=204.846 E(VDW )=685.213 E(ELEC)=-16102.604 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=59.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.302 E(kin)=26.363 temperature=2.196 | | Etotal =36.929 grad(E)=0.257 E(BOND)=17.381 E(ANGL)=18.311 | | E(DIHE)=6.063 E(IMPR)=9.334 E(VDW )=28.694 E(ELEC)=55.679 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=5.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7524.048 E(kin)=3316.746 temperature=276.243 | | Etotal =-10840.794 grad(E)=25.684 E(BOND)=1224.108 E(ANGL)=986.586 | | E(DIHE)=2035.710 E(IMPR)=206.697 E(VDW )=668.767 E(ELEC)=-16029.064 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=59.727 | | 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)=121.921 E(kin)=30.031 temperature=2.501 | | Etotal =109.636 grad(E)=0.304 E(BOND)=23.316 E(ANGL)=25.414 | | E(DIHE)=8.009 E(IMPR)=11.636 E(VDW )=47.814 E(ELEC)=116.651 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.04327 -0.00835 -0.01157 ang. mom. [amu A/ps] : 11139.85138 98201.48498 -21586.09666 kin. ener. [Kcal/mol] : 0.49955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-7864.030 E(kin)=3030.369 temperature=252.392 | | Etotal =-10894.399 grad(E)=26.079 E(BOND)=1213.713 E(ANGL)=1002.963 | | E(DIHE)=2015.914 E(IMPR)=273.800 E(VDW )=714.541 E(ELEC)=-16176.228 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=53.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8219.078 E(kin)=3032.347 temperature=252.556 | | Etotal =-11251.424 grad(E)=24.667 E(BOND)=1188.204 E(ANGL)=904.706 | | E(DIHE)=2022.528 E(IMPR)=193.129 E(VDW )=754.253 E(ELEC)=-16375.165 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=57.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8085.601 E(kin)=3044.481 temperature=253.567 | | Etotal =-11130.083 grad(E)=25.079 E(BOND)=1191.251 E(ANGL)=932.943 | | E(DIHE)=2022.563 E(IMPR)=203.801 E(VDW )=726.809 E(ELEC)=-16273.660 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=60.341 | | 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)=123.145 E(kin)=32.028 temperature=2.668 | | Etotal =110.729 grad(E)=0.311 E(BOND)=26.019 E(ANGL)=27.940 | | E(DIHE)=4.721 E(IMPR)=14.629 E(VDW )=14.797 E(ELEC)=66.456 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=6.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8318.444 E(kin)=3028.489 temperature=252.235 | | Etotal =-11346.933 grad(E)=24.544 E(BOND)=1174.889 E(ANGL)=922.180 | | E(DIHE)=2042.825 E(IMPR)=176.800 E(VDW )=716.349 E(ELEC)=-16438.853 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=49.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8264.563 E(kin)=3013.786 temperature=251.011 | | Etotal =-11278.349 grad(E)=24.761 E(BOND)=1169.796 E(ANGL)=900.650 | | E(DIHE)=2031.952 E(IMPR)=189.728 E(VDW )=739.599 E(ELEC)=-16374.171 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=56.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.878 E(kin)=16.523 temperature=1.376 | | Etotal =30.866 grad(E)=0.114 E(BOND)=21.196 E(ANGL)=18.227 | | E(DIHE)=7.467 E(IMPR)=7.525 E(VDW )=24.061 E(ELEC)=44.409 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=5.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8175.082 E(kin)=3029.134 temperature=252.289 | | Etotal =-11204.216 grad(E)=24.920 E(BOND)=1180.523 E(ANGL)=916.797 | | E(DIHE)=2027.257 E(IMPR)=196.764 E(VDW )=733.204 E(ELEC)=-16323.916 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=58.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.993 E(kin)=29.748 temperature=2.478 | | Etotal =110.012 grad(E)=0.283 E(BOND)=26.042 E(ANGL)=28.586 | | E(DIHE)=7.814 E(IMPR)=13.595 E(VDW )=20.972 E(ELEC)=75.630 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8364.403 E(kin)=3029.447 temperature=252.315 | | Etotal =-11393.850 grad(E)=24.247 E(BOND)=1176.542 E(ANGL)=896.411 | | E(DIHE)=2047.043 E(IMPR)=197.195 E(VDW )=716.909 E(ELEC)=-16495.361 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=62.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8332.696 E(kin)=3006.821 temperature=250.431 | | Etotal =-11339.517 grad(E)=24.633 E(BOND)=1164.779 E(ANGL)=882.734 | | E(DIHE)=2042.968 E(IMPR)=189.147 E(VDW )=744.106 E(ELEC)=-16429.050 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=59.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.910 E(kin)=19.904 temperature=1.658 | | Etotal =22.854 grad(E)=0.173 E(BOND)=21.600 E(ANGL)=15.660 | | E(DIHE)=8.506 E(IMPR)=7.986 E(VDW )=28.485 E(ELEC)=26.710 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=5.186 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8227.620 E(kin)=3021.696 temperature=251.669 | | Etotal =-11249.316 grad(E)=24.824 E(BOND)=1175.275 E(ANGL)=905.442 | | E(DIHE)=2032.494 E(IMPR)=194.225 E(VDW )=736.838 E(ELEC)=-16358.961 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=58.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.003 E(kin)=28.856 temperature=2.403 | | Etotal =110.953 grad(E)=0.286 E(BOND)=25.744 E(ANGL)=29.738 | | E(DIHE)=10.940 E(IMPR)=12.545 E(VDW )=24.292 E(ELEC)=80.668 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=5.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8444.415 E(kin)=3012.175 temperature=250.876 | | Etotal =-11456.590 grad(E)=24.526 E(BOND)=1187.426 E(ANGL)=850.330 | | E(DIHE)=2022.819 E(IMPR)=185.065 E(VDW )=855.639 E(ELEC)=-16614.136 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=47.732 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8400.180 E(kin)=3011.953 temperature=250.858 | | Etotal =-11412.133 grad(E)=24.563 E(BOND)=1165.775 E(ANGL)=880.257 | | E(DIHE)=2042.268 E(IMPR)=184.413 E(VDW )=788.010 E(ELEC)=-16534.841 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=55.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.331 E(kin)=21.392 temperature=1.782 | | Etotal =32.193 grad(E)=0.341 E(BOND)=26.429 E(ANGL)=24.348 | | E(DIHE)=10.432 E(IMPR)=9.610 E(VDW )=57.809 E(ELEC)=64.393 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8270.760 E(kin)=3019.260 temperature=251.467 | | Etotal =-11290.020 grad(E)=24.759 E(BOND)=1172.900 E(ANGL)=899.146 | | E(DIHE)=2034.938 E(IMPR)=191.772 E(VDW )=749.631 E(ELEC)=-16402.931 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=57.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.395 E(kin)=27.508 temperature=2.291 | | Etotal =120.260 grad(E)=0.321 E(BOND)=26.241 E(ANGL)=30.503 | | E(DIHE)=11.614 E(IMPR)=12.616 E(VDW )=42.060 E(ELEC)=108.246 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.00055 0.01431 -0.00455 ang. mom. [amu A/ps] : 75273.43667 113838.42063 -97702.09142 kin. ener. [Kcal/mol] : 0.05434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-8708.950 E(kin)=2682.967 temperature=223.457 | | Etotal =-11391.916 grad(E)=25.028 E(BOND)=1168.715 E(ANGL)=880.068 | | E(DIHE)=2022.819 E(IMPR)=238.711 E(VDW )=855.639 E(ELEC)=-16614.136 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=47.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9010.448 E(kin)=2668.824 temperature=222.280 | | Etotal =-11679.272 grad(E)=24.021 E(BOND)=1135.638 E(ANGL)=864.000 | | E(DIHE)=2027.242 E(IMPR)=208.006 E(VDW )=795.386 E(ELEC)=-16788.651 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=71.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8876.029 E(kin)=2737.829 temperature=228.027 | | Etotal =-11613.857 grad(E)=24.139 E(BOND)=1131.488 E(ANGL)=849.470 | | E(DIHE)=2039.960 E(IMPR)=196.292 E(VDW )=792.240 E(ELEC)=-16685.144 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=55.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.763 E(kin)=29.490 temperature=2.456 | | Etotal =95.318 grad(E)=0.406 E(BOND)=26.252 E(ANGL)=20.818 | | E(DIHE)=7.052 E(IMPR)=13.875 E(VDW )=24.014 E(ELEC)=60.176 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=6.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9077.707 E(kin)=2755.505 temperature=229.499 | | Etotal =-11833.213 grad(E)=23.538 E(BOND)=1115.557 E(ANGL)=821.130 | | E(DIHE)=2032.231 E(IMPR)=183.510 E(VDW )=854.584 E(ELEC)=-16901.944 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=54.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9021.140 E(kin)=2711.702 temperature=225.851 | | Etotal =-11732.842 grad(E)=23.813 E(BOND)=1118.315 E(ANGL)=833.461 | | E(DIHE)=2028.067 E(IMPR)=186.829 E(VDW )=865.996 E(ELEC)=-16833.418 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=61.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.588 E(kin)=25.595 temperature=2.132 | | Etotal =40.347 grad(E)=0.375 E(BOND)=22.231 E(ANGL)=17.856 | | E(DIHE)=4.536 E(IMPR)=5.665 E(VDW )=20.665 E(ELEC)=40.013 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=4.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8948.584 E(kin)=2724.765 temperature=226.939 | | Etotal =-11673.350 grad(E)=23.976 E(BOND)=1124.901 E(ANGL)=841.465 | | E(DIHE)=2034.013 E(IMPR)=191.561 E(VDW )=829.118 E(ELEC)=-16759.281 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=58.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.341 E(kin)=30.545 temperature=2.544 | | Etotal =94.319 grad(E)=0.423 E(BOND)=25.201 E(ANGL)=20.981 | | E(DIHE)=8.397 E(IMPR)=11.606 E(VDW )=43.149 E(ELEC)=90.041 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=6.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9163.817 E(kin)=2708.767 temperature=225.606 | | Etotal =-11872.584 grad(E)=23.491 E(BOND)=1114.906 E(ANGL)=841.528 | | E(DIHE)=2022.917 E(IMPR)=182.381 E(VDW )=914.853 E(ELEC)=-17010.224 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=55.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9134.041 E(kin)=2710.723 temperature=225.769 | | Etotal =-11844.765 grad(E)=23.568 E(BOND)=1109.811 E(ANGL)=829.917 | | E(DIHE)=2029.606 E(IMPR)=180.979 E(VDW )=894.894 E(ELEC)=-16953.077 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=56.205 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.972 E(kin)=15.230 temperature=1.268 | | Etotal =21.912 grad(E)=0.165 E(BOND)=19.173 E(ANGL)=15.883 | | E(DIHE)=5.684 E(IMPR)=8.530 E(VDW )=31.061 E(ELEC)=48.993 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9010.403 E(kin)=2720.085 temperature=226.549 | | Etotal =-11730.488 grad(E)=23.840 E(BOND)=1119.871 E(ANGL)=837.616 | | E(DIHE)=2032.544 E(IMPR)=188.033 E(VDW )=851.044 E(ELEC)=-16823.880 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=57.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.541 E(kin)=27.261 temperature=2.270 | | Etotal =112.340 grad(E)=0.407 E(BOND)=24.424 E(ANGL)=20.179 | | E(DIHE)=7.880 E(IMPR)=11.787 E(VDW )=50.242 E(ELEC)=120.627 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9109.859 E(kin)=2713.060 temperature=225.964 | | Etotal =-11822.919 grad(E)=23.333 E(BOND)=1085.830 E(ANGL)=832.701 | | E(DIHE)=2035.649 E(IMPR)=176.477 E(VDW )=806.714 E(ELEC)=-16820.652 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=50.177 | | 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)=-9147.773 E(kin)=2694.742 temperature=224.438 | | Etotal =-11842.515 grad(E)=23.495 E(BOND)=1102.277 E(ANGL)=816.973 | | E(DIHE)=2039.490 E(IMPR)=181.465 E(VDW )=839.223 E(ELEC)=-16887.831 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=58.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.993 E(kin)=16.122 temperature=1.343 | | Etotal =28.086 grad(E)=0.134 E(BOND)=20.370 E(ANGL)=14.957 | | E(DIHE)=7.127 E(IMPR)=7.739 E(VDW )=43.413 E(ELEC)=55.017 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9044.746 E(kin)=2713.749 temperature=226.021 | | Etotal =-11758.495 grad(E)=23.754 E(BOND)=1115.473 E(ANGL)=832.455 | | E(DIHE)=2034.281 E(IMPR)=186.391 E(VDW )=848.088 E(ELEC)=-16839.868 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=58.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.357 E(kin)=27.254 temperature=2.270 | | Etotal =109.615 grad(E)=0.388 E(BOND)=24.681 E(ANGL)=21.005 | | E(DIHE)=8.265 E(IMPR)=11.281 E(VDW )=48.894 E(ELEC)=111.520 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=5.570 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.01825 0.03442 0.02972 ang. mom. [amu A/ps] : -36513.71801 63833.34632 182666.69079 kin. ener. [Kcal/mol] : 0.57794 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-9387.384 E(kin)=2410.821 temperature=200.791 | | Etotal =-11798.205 grad(E)=23.466 E(BOND)=1068.750 E(ANGL)=861.894 | | E(DIHE)=2035.649 E(IMPR)=189.078 E(VDW )=806.714 E(ELEC)=-16820.652 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=50.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9734.582 E(kin)=2432.779 temperature=202.620 | | Etotal =-12167.361 grad(E)=22.223 E(BOND)=1051.572 E(ANGL)=772.800 | | E(DIHE)=2031.108 E(IMPR)=158.573 E(VDW )=882.642 E(ELEC)=-17127.287 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=55.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9575.733 E(kin)=2444.117 temperature=203.564 | | Etotal =-12019.850 grad(E)=22.689 E(BOND)=1059.178 E(ANGL)=775.673 | | E(DIHE)=2040.690 E(IMPR)=177.320 E(VDW )=815.798 E(ELEC)=-16952.743 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=58.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.941 E(kin)=17.519 temperature=1.459 | | Etotal =93.004 grad(E)=0.278 E(BOND)=16.054 E(ANGL)=18.575 | | E(DIHE)=9.804 E(IMPR)=8.934 E(VDW )=38.049 E(ELEC)=97.148 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9784.873 E(kin)=2391.372 temperature=199.171 | | Etotal =-12176.245 grad(E)=22.131 E(BOND)=1053.477 E(ANGL)=737.859 | | E(DIHE)=2039.726 E(IMPR)=160.622 E(VDW )=912.444 E(ELEC)=-17150.974 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=63.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9789.639 E(kin)=2406.358 temperature=200.420 | | Etotal =-12195.997 grad(E)=22.190 E(BOND)=1037.862 E(ANGL)=752.716 | | E(DIHE)=2037.940 E(IMPR)=165.591 E(VDW )=898.743 E(ELEC)=-17154.098 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=58.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.566 E(kin)=18.297 temperature=1.524 | | Etotal =20.836 grad(E)=0.146 E(BOND)=17.211 E(ANGL)=14.702 | | E(DIHE)=7.963 E(IMPR)=8.773 E(VDW )=16.586 E(ELEC)=24.798 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9682.686 E(kin)=2425.238 temperature=201.992 | | Etotal =-12107.924 grad(E)=22.440 E(BOND)=1048.520 E(ANGL)=764.195 | | E(DIHE)=2039.315 E(IMPR)=171.456 E(VDW )=857.271 E(ELEC)=-17053.420 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=58.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.710 E(kin)=26.024 temperature=2.167 | | Etotal =110.901 grad(E)=0.334 E(BOND)=19.763 E(ANGL)=20.306 | | E(DIHE)=9.036 E(IMPR)=10.620 E(VDW )=50.807 E(ELEC)=123.135 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9845.066 E(kin)=2378.779 temperature=198.122 | | Etotal =-12223.845 grad(E)=22.224 E(BOND)=1062.164 E(ANGL)=725.055 | | E(DIHE)=2033.610 E(IMPR)=172.688 E(VDW )=909.599 E(ELEC)=-17193.271 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=60.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9817.603 E(kin)=2408.494 temperature=200.597 | | Etotal =-12226.097 grad(E)=22.168 E(BOND)=1034.776 E(ANGL)=732.907 | | E(DIHE)=2033.483 E(IMPR)=169.218 E(VDW )=906.360 E(ELEC)=-17162.913 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=53.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.086 E(kin)=16.058 temperature=1.337 | | Etotal =27.766 grad(E)=0.133 E(BOND)=18.047 E(ANGL)=14.555 | | E(DIHE)=4.554 E(IMPR)=7.401 E(VDW )=9.254 E(ELEC)=25.690 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9727.658 E(kin)=2419.656 temperature=201.527 | | Etotal =-12147.315 grad(E)=22.349 E(BOND)=1043.938 E(ANGL)=753.766 | | E(DIHE)=2037.371 E(IMPR)=170.710 E(VDW )=873.634 E(ELEC)=-17089.918 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=56.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.758 E(kin)=24.490 temperature=2.040 | | Etotal =107.516 grad(E)=0.311 E(BOND)=20.271 E(ANGL)=23.728 | | E(DIHE)=8.301 E(IMPR)=9.724 E(VDW )=47.801 E(ELEC)=113.984 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=5.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9826.617 E(kin)=2422.696 temperature=201.780 | | Etotal =-12249.314 grad(E)=22.179 E(BOND)=1049.894 E(ANGL)=757.604 | | E(DIHE)=2030.048 E(IMPR)=181.074 E(VDW )=915.041 E(ELEC)=-17244.783 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=55.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9812.545 E(kin)=2400.195 temperature=199.906 | | Etotal =-12212.739 grad(E)=22.210 E(BOND)=1038.599 E(ANGL)=752.215 | | E(DIHE)=2038.758 E(IMPR)=168.054 E(VDW )=927.218 E(ELEC)=-17197.580 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=53.460 | | 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)=14.037 E(kin)=17.023 temperature=1.418 | | Etotal =19.217 grad(E)=0.128 E(BOND)=18.317 E(ANGL)=10.231 | | E(DIHE)=5.773 E(IMPR)=6.448 E(VDW )=12.550 E(ELEC)=22.972 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9748.880 E(kin)=2414.791 temperature=201.122 | | Etotal =-12163.671 grad(E)=22.314 E(BOND)=1042.603 E(ANGL)=753.378 | | E(DIHE)=2037.718 E(IMPR)=170.046 E(VDW )=887.030 E(ELEC)=-17116.833 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=56.035 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.522 E(kin)=24.357 temperature=2.029 | | Etotal =97.799 grad(E)=0.283 E(BOND)=19.935 E(ANGL)=21.187 | | E(DIHE)=7.770 E(IMPR)=9.091 E(VDW )=47.869 E(ELEC)=109.770 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.02398 0.00304 0.00766 ang. mom. [amu A/ps] : -84229.49279 3828.82703 -98786.62492 kin. ener. [Kcal/mol] : 0.15481 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-10117.309 E(kin)=2112.178 temperature=175.918 | | Etotal =-12229.488 grad(E)=22.271 E(BOND)=1034.329 E(ANGL)=786.131 | | E(DIHE)=2030.048 E(IMPR)=187.938 E(VDW )=915.041 E(ELEC)=-17244.783 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=55.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10476.358 E(kin)=2102.529 temperature=175.114 | | Etotal =-12578.887 grad(E)=21.176 E(BOND)=1002.174 E(ANGL)=699.330 | | E(DIHE)=2024.125 E(IMPR)=150.014 E(VDW )=963.556 E(ELEC)=-17474.273 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=49.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10334.896 E(kin)=2144.749 temperature=178.631 | | Etotal =-12479.645 grad(E)=21.181 E(BOND)=999.805 E(ANGL)=701.122 | | E(DIHE)=2029.609 E(IMPR)=155.321 E(VDW )=958.350 E(ELEC)=-17385.518 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=55.731 | | 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 50 steps ----------------------- | E(kin)+E(total)=107.164 E(kin)=23.488 temperature=1.956 | | Etotal =92.052 grad(E)=0.374 E(BOND)=18.026 E(ANGL)=20.122 | | E(DIHE)=5.339 E(IMPR)=5.970 E(VDW )=12.184 E(ELEC)=64.849 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=3.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10500.364 E(kin)=2092.182 temperature=174.253 | | Etotal =-12592.546 grad(E)=21.195 E(BOND)=982.024 E(ANGL)=676.752 | | E(DIHE)=2036.390 E(IMPR)=150.310 E(VDW )=1023.261 E(ELEC)=-17527.310 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=60.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10477.686 E(kin)=2104.171 temperature=175.251 | | Etotal =-12581.857 grad(E)=20.872 E(BOND)=983.333 E(ANGL)=673.136 | | E(DIHE)=2026.960 E(IMPR)=155.454 E(VDW )=1017.955 E(ELEC)=-17499.168 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=53.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.749 E(kin)=20.977 temperature=1.747 | | Etotal =26.998 grad(E)=0.304 E(BOND)=11.586 E(ANGL)=16.535 | | E(DIHE)=5.143 E(IMPR)=7.006 E(VDW )=20.961 E(ELEC)=32.555 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10406.291 E(kin)=2124.460 temperature=176.941 | | Etotal =-12530.751 grad(E)=21.027 E(BOND)=991.569 E(ANGL)=687.129 | | E(DIHE)=2028.285 E(IMPR)=155.387 E(VDW )=988.153 E(ELEC)=-17442.343 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=54.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.706 E(kin)=30.125 temperature=2.509 | | Etotal =84.930 grad(E)=0.374 E(BOND)=17.246 E(ANGL)=23.129 | | E(DIHE)=5.407 E(IMPR)=6.509 E(VDW )=34.381 E(ELEC)=76.561 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10558.570 E(kin)=2081.595 temperature=173.371 | | Etotal =-12640.165 grad(E)=20.904 E(BOND)=993.053 E(ANGL)=688.500 | | E(DIHE)=2030.521 E(IMPR)=143.331 E(VDW )=1010.475 E(ELEC)=-17565.017 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=52.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10524.932 E(kin)=2107.726 temperature=175.547 | | Etotal =-12632.658 grad(E)=20.777 E(BOND)=979.388 E(ANGL)=677.137 | | E(DIHE)=2030.511 E(IMPR)=146.632 E(VDW )=986.910 E(ELEC)=-17517.030 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=56.731 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.774 E(kin)=16.943 temperature=1.411 | | Etotal =27.361 grad(E)=0.252 E(BOND)=13.355 E(ANGL)=14.599 | | E(DIHE)=4.551 E(IMPR)=7.258 E(VDW )=17.080 E(ELEC)=31.554 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=7.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10445.838 E(kin)=2118.882 temperature=176.476 | | Etotal =-12564.720 grad(E)=20.943 E(BOND)=987.509 E(ANGL)=683.798 | | E(DIHE)=2029.027 E(IMPR)=152.469 E(VDW )=987.739 E(ELEC)=-17467.239 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=55.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.862 E(kin)=27.621 temperature=2.300 | | Etotal =85.826 grad(E)=0.358 E(BOND)=17.050 E(ANGL)=21.210 | | E(DIHE)=5.243 E(IMPR)=7.927 E(VDW )=29.760 E(ELEC)=74.022 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=5.617 | | 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 532682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10522.830 E(kin)=2115.690 temperature=176.210 | | Etotal =-12638.520 grad(E)=20.662 E(BOND)=999.604 E(ANGL)=690.544 | | E(DIHE)=2025.824 E(IMPR)=141.396 E(VDW )=1010.866 E(ELEC)=-17568.549 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=51.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10539.831 E(kin)=2097.363 temperature=174.684 | | Etotal =-12637.194 grad(E)=20.725 E(BOND)=982.641 E(ANGL)=677.293 | | E(DIHE)=2028.106 E(IMPR)=145.618 E(VDW )=1034.982 E(ELEC)=-17569.186 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=57.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.882 E(kin)=9.279 temperature=0.773 | | Etotal =13.027 grad(E)=0.141 E(BOND)=11.944 E(ANGL)=16.424 | | E(DIHE)=3.316 E(IMPR)=5.003 E(VDW )=19.884 E(ELEC)=23.168 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=3.476 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10469.336 E(kin)=2113.502 temperature=176.028 | | Etotal =-12582.838 grad(E)=20.889 E(BOND)=986.292 E(ANGL)=682.172 | | E(DIHE)=2028.796 E(IMPR)=150.756 E(VDW )=999.550 E(ELEC)=-17492.725 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=55.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.063 E(kin)=26.087 temperature=2.173 | | Etotal =80.943 grad(E)=0.332 E(BOND)=16.066 E(ANGL)=20.317 | | E(DIHE)=4.851 E(IMPR)=7.886 E(VDW )=34.374 E(ELEC)=78.691 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=5.250 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : -0.02109 0.03575 -0.00462 ang. mom. [amu A/ps] : -4062.72582 -96872.39543 79387.37541 kin. ener. [Kcal/mol] : 0.41968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-10824.549 E(kin)=1790.010 temperature=149.085 | | Etotal =-12614.559 grad(E)=20.821 E(BOND)=991.954 E(ANGL)=716.601 | | E(DIHE)=2025.824 E(IMPR)=146.949 E(VDW )=1010.866 E(ELEC)=-17568.549 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=51.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11165.053 E(kin)=1826.279 temperature=152.106 | | Etotal =-12991.331 grad(E)=19.375 E(BOND)=915.873 E(ANGL)=618.647 | | E(DIHE)=2017.106 E(IMPR)=138.768 E(VDW )=1050.877 E(ELEC)=-17789.383 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=51.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11012.315 E(kin)=1843.107 temperature=153.508 | | Etotal =-12855.422 grad(E)=19.790 E(BOND)=928.634 E(ANGL)=636.990 | | E(DIHE)=2025.557 E(IMPR)=145.139 E(VDW )=1038.007 E(ELEC)=-17692.523 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=57.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.687 E(kin)=19.113 temperature=1.592 | | Etotal =93.693 grad(E)=0.344 E(BOND)=22.524 E(ANGL)=22.759 | | E(DIHE)=4.202 E(IMPR)=7.540 E(VDW )=30.382 E(ELEC)=86.673 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11221.524 E(kin)=1824.135 temperature=151.928 | | Etotal =-13045.660 grad(E)=19.194 E(BOND)=916.264 E(ANGL)=579.196 | | E(DIHE)=2027.044 E(IMPR)=136.886 E(VDW )=1082.034 E(ELEC)=-17848.629 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=59.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11195.627 E(kin)=1807.829 temperature=150.569 | | Etotal =-13003.455 grad(E)=19.335 E(BOND)=912.788 E(ANGL)=603.865 | | E(DIHE)=2026.041 E(IMPR)=138.490 E(VDW )=1051.654 E(ELEC)=-17795.414 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=53.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.744 E(kin)=13.106 temperature=1.092 | | Etotal =17.587 grad(E)=0.152 E(BOND)=17.521 E(ANGL)=11.449 | | E(DIHE)=4.468 E(IMPR)=5.855 E(VDW )=15.356 E(ELEC)=25.086 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=4.302 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11103.971 E(kin)=1825.468 temperature=152.039 | | Etotal =-12929.439 grad(E)=19.562 E(BOND)=920.711 E(ANGL)=620.428 | | E(DIHE)=2025.799 E(IMPR)=141.815 E(VDW )=1044.831 E(ELEC)=-17743.969 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=55.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.356 E(kin)=24.077 temperature=2.005 | | Etotal =100.111 grad(E)=0.350 E(BOND)=21.678 E(ANGL)=24.471 | | E(DIHE)=4.344 E(IMPR)=7.524 E(VDW )=25.020 E(ELEC)=81.960 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11244.140 E(kin)=1817.587 temperature=151.382 | | Etotal =-13061.727 grad(E)=18.939 E(BOND)=914.438 E(ANGL)=603.070 | | E(DIHE)=2038.035 E(IMPR)=140.453 E(VDW )=1104.589 E(ELEC)=-17920.660 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=50.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11240.167 E(kin)=1803.388 temperature=150.200 | | Etotal =-13043.555 grad(E)=19.176 E(BOND)=907.662 E(ANGL)=605.389 | | E(DIHE)=2022.897 E(IMPR)=138.541 E(VDW )=1107.275 E(ELEC)=-17884.051 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=53.770 | | 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)=10.793 E(kin)=14.559 temperature=1.213 | | Etotal =16.568 grad(E)=0.172 E(BOND)=13.404 E(ANGL)=10.149 | | E(DIHE)=5.194 E(IMPR)=7.438 E(VDW )=12.652 E(ELEC)=17.647 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11149.370 E(kin)=1818.108 temperature=151.426 | | Etotal =-12967.478 grad(E)=19.434 E(BOND)=916.361 E(ANGL)=615.415 | | E(DIHE)=2024.832 E(IMPR)=140.724 E(VDW )=1065.645 E(ELEC)=-17790.663 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=54.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.833 E(kin)=23.779 temperature=1.981 | | Etotal =98.320 grad(E)=0.353 E(BOND)=20.274 E(ANGL)=21.996 | | E(DIHE)=4.842 E(IMPR)=7.653 E(VDW )=36.568 E(ELEC)=94.566 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11237.751 E(kin)=1807.464 temperature=150.539 | | Etotal =-13045.215 grad(E)=19.131 E(BOND)=951.503 E(ANGL)=584.447 | | E(DIHE)=2045.625 E(IMPR)=127.974 E(VDW )=1071.426 E(ELEC)=-17885.346 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=51.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11246.507 E(kin)=1800.158 temperature=149.931 | | Etotal =-13046.665 grad(E)=19.145 E(BOND)=905.595 E(ANGL)=601.272 | | E(DIHE)=2042.767 E(IMPR)=134.887 E(VDW )=1075.481 E(ELEC)=-17866.219 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=53.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.155 E(kin)=10.870 temperature=0.905 | | Etotal =12.918 grad(E)=0.167 E(BOND)=19.624 E(ANGL)=9.966 | | E(DIHE)=3.425 E(IMPR)=4.700 E(VDW )=11.093 E(ELEC)=19.093 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=2.736 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11173.654 E(kin)=1813.620 temperature=151.052 | | Etotal =-12987.274 grad(E)=19.362 E(BOND)=913.670 E(ANGL)=611.879 | | E(DIHE)=2029.316 E(IMPR)=139.264 E(VDW )=1068.104 E(ELEC)=-17809.552 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=54.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.037 E(kin)=22.673 temperature=1.888 | | Etotal =92.020 grad(E)=0.341 E(BOND)=20.646 E(ANGL)=20.620 | | E(DIHE)=8.990 E(IMPR)=7.472 E(VDW )=32.431 E(ELEC)=88.705 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.00258 -0.01375 -0.02392 ang. mom. [amu A/ps] : 93674.18722 -38058.60250 -84610.38429 kin. ener. [Kcal/mol] : 0.18484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-11491.795 E(kin)=1527.785 temperature=127.245 | | Etotal =-13019.580 grad(E)=19.290 E(BOND)=951.503 E(ANGL)=606.068 | | E(DIHE)=2045.625 E(IMPR)=131.989 E(VDW )=1071.426 E(ELEC)=-17885.346 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=51.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11830.018 E(kin)=1509.572 temperature=125.728 | | Etotal =-13339.590 grad(E)=18.078 E(BOND)=855.802 E(ANGL)=547.291 | | E(DIHE)=2042.621 E(IMPR)=134.901 E(VDW )=1096.268 E(ELEC)=-18072.385 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=51.618 | | 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)=-11711.035 E(kin)=1541.745 temperature=128.408 | | Etotal =-13252.780 grad(E)=18.406 E(BOND)=859.271 E(ANGL)=559.527 | | E(DIHE)=2049.302 E(IMPR)=125.129 E(VDW )=1043.968 E(ELEC)=-17946.791 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=49.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.716 E(kin)=26.339 temperature=2.194 | | Etotal =87.229 grad(E)=0.360 E(BOND)=19.844 E(ANGL)=21.240 | | E(DIHE)=4.951 E(IMPR)=5.378 E(VDW )=21.630 E(ELEC)=67.325 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=1.729 | | 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 536187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11901.085 E(kin)=1505.457 temperature=125.386 | | Etotal =-13406.542 grad(E)=18.006 E(BOND)=861.530 E(ANGL)=523.200 | | E(DIHE)=2032.837 E(IMPR)=124.375 E(VDW )=1160.192 E(ELEC)=-18171.828 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=59.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11863.368 E(kin)=1509.656 temperature=125.735 | | Etotal =-13373.024 grad(E)=17.971 E(BOND)=841.838 E(ANGL)=537.948 | | E(DIHE)=2030.018 E(IMPR)=128.456 E(VDW )=1130.569 E(ELEC)=-18099.112 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=52.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.345 E(kin)=8.447 temperature=0.704 | | Etotal =21.505 grad(E)=0.155 E(BOND)=18.865 E(ANGL)=10.820 | | E(DIHE)=4.035 E(IMPR)=3.680 E(VDW )=19.898 E(ELEC)=37.254 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=4.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11787.201 E(kin)=1525.700 temperature=127.072 | | Etotal =-13312.902 grad(E)=18.188 E(BOND)=850.555 E(ANGL)=548.737 | | E(DIHE)=2039.660 E(IMPR)=126.792 E(VDW )=1087.268 E(ELEC)=-18022.952 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=51.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.999 E(kin)=25.298 temperature=2.107 | | Etotal =87.466 grad(E)=0.352 E(BOND)=21.232 E(ANGL)=20.013 | | E(DIHE)=10.647 E(IMPR)=4.899 E(VDW )=48.030 E(ELEC)=93.598 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11915.009 E(kin)=1525.253 temperature=127.034 | | Etotal =-13440.263 grad(E)=17.550 E(BOND)=827.387 E(ANGL)=533.553 | | E(DIHE)=2035.859 E(IMPR)=124.103 E(VDW )=1145.921 E(ELEC)=-18170.674 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=56.494 | | 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)=-11910.454 E(kin)=1502.656 temperature=125.152 | | Etotal =-13413.110 grad(E)=17.808 E(BOND)=841.746 E(ANGL)=536.879 | | E(DIHE)=2029.357 E(IMPR)=126.315 E(VDW )=1170.956 E(ELEC)=-18176.413 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=53.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.635 E(kin)=12.780 temperature=1.064 | | Etotal =12.974 grad(E)=0.134 E(BOND)=14.888 E(ANGL)=9.312 | | E(DIHE)=2.448 E(IMPR)=4.917 E(VDW )=17.230 E(ELEC)=22.387 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11828.286 E(kin)=1518.019 temperature=126.432 | | Etotal =-13346.305 grad(E)=18.061 E(BOND)=847.619 E(ANGL)=544.785 | | E(DIHE)=2036.225 E(IMPR)=126.633 E(VDW )=1115.164 E(ELEC)=-18074.105 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=51.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.651 E(kin)=24.476 temperature=2.039 | | Etotal =85.952 grad(E)=0.348 E(BOND)=19.791 E(ANGL)=18.088 | | E(DIHE)=10.058 E(IMPR)=4.910 E(VDW )=56.509 E(ELEC)=106.023 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=3.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11922.099 E(kin)=1509.136 temperature=125.692 | | Etotal =-13431.235 grad(E)=17.609 E(BOND)=857.162 E(ANGL)=520.293 | | E(DIHE)=2036.478 E(IMPR)=124.720 E(VDW )=1122.401 E(ELEC)=-18153.190 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=54.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11918.696 E(kin)=1501.300 temperature=125.039 | | Etotal =-13419.996 grad(E)=17.790 E(BOND)=845.371 E(ANGL)=537.170 | | E(DIHE)=2030.598 E(IMPR)=127.838 E(VDW )=1154.722 E(ELEC)=-18175.549 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=54.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.947 E(kin)=11.733 temperature=0.977 | | Etotal =11.943 grad(E)=0.130 E(BOND)=17.023 E(ANGL)=10.748 | | E(DIHE)=2.775 E(IMPR)=5.077 E(VDW )=19.865 E(ELEC)=19.163 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11850.888 E(kin)=1513.839 temperature=126.084 | | Etotal =-13364.727 grad(E)=17.993 E(BOND)=847.057 E(ANGL)=542.881 | | E(DIHE)=2034.818 E(IMPR)=126.934 E(VDW )=1125.054 E(ELEC)=-18099.466 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=52.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.551 E(kin)=23.155 temperature=1.929 | | Etotal =81.208 grad(E)=0.330 E(BOND)=19.161 E(ANGL)=16.886 | | E(DIHE)=9.151 E(IMPR)=4.980 E(VDW )=52.792 E(ELEC)=102.235 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.871 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.00837 0.00948 0.00588 ang. mom. [amu A/ps] : 22765.58309 -9527.67388 -5815.78732 kin. ener. [Kcal/mol] : 0.04679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-12204.368 E(kin)=1208.189 temperature=100.627 | | Etotal =-13412.557 grad(E)=17.725 E(BOND)=857.162 E(ANGL)=538.971 | | E(DIHE)=2036.478 E(IMPR)=124.720 E(VDW )=1122.401 E(ELEC)=-18153.190 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=54.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12507.619 E(kin)=1205.663 temperature=100.417 | | Etotal =-13713.282 grad(E)=16.111 E(BOND)=811.186 E(ANGL)=481.099 | | E(DIHE)=2028.495 E(IMPR)=99.317 E(VDW )=1195.919 E(ELEC)=-18387.964 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=53.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12396.276 E(kin)=1237.321 temperature=103.053 | | Etotal =-13633.597 grad(E)=16.397 E(BOND)=796.644 E(ANGL)=485.012 | | E(DIHE)=2026.551 E(IMPR)=116.865 E(VDW )=1146.784 E(ELEC)=-18263.731 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=53.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.780 E(kin)=22.316 temperature=1.859 | | Etotal =78.133 grad(E)=0.393 E(BOND)=20.379 E(ANGL)=17.707 | | E(DIHE)=4.576 E(IMPR)=6.372 E(VDW )=23.101 E(ELEC)=68.981 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=3.349 | | 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 541188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12581.746 E(kin)=1196.970 temperature=99.693 | | Etotal =-13778.717 grad(E)=15.841 E(BOND)=806.143 E(ANGL)=460.133 | | E(DIHE)=2026.129 E(IMPR)=110.242 E(VDW )=1254.663 E(ELEC)=-18496.525 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=55.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12547.651 E(kin)=1209.590 temperature=100.744 | | Etotal =-13757.241 grad(E)=15.892 E(BOND)=781.416 E(ANGL)=464.606 | | E(DIHE)=2029.259 E(IMPR)=109.520 E(VDW )=1229.005 E(ELEC)=-18426.693 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=51.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.225 E(kin)=10.500 temperature=0.875 | | Etotal =20.067 grad(E)=0.161 E(BOND)=16.766 E(ANGL)=9.924 | | E(DIHE)=2.256 E(IMPR)=4.359 E(VDW )=19.049 E(ELEC)=33.893 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=3.730 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12471.963 E(kin)=1223.456 temperature=101.899 | | Etotal =-13695.419 grad(E)=16.144 E(BOND)=789.030 E(ANGL)=474.809 | | E(DIHE)=2027.905 E(IMPR)=113.193 E(VDW )=1187.895 E(ELEC)=-18345.212 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=52.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.542 E(kin)=22.280 temperature=1.856 | | Etotal =84.117 grad(E)=0.393 E(BOND)=20.154 E(ANGL)=17.610 | | E(DIHE)=3.853 E(IMPR)=6.580 E(VDW )=46.242 E(ELEC)=97.942 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12585.212 E(kin)=1211.151 temperature=100.874 | | Etotal =-13796.363 grad(E)=15.573 E(BOND)=783.986 E(ANGL)=456.798 | | E(DIHE)=2034.102 E(IMPR)=110.852 E(VDW )=1191.232 E(ELEC)=-18421.132 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=42.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12580.587 E(kin)=1201.255 temperature=100.049 | | Etotal =-13781.842 grad(E)=15.766 E(BOND)=775.603 E(ANGL)=462.130 | | E(DIHE)=2032.394 E(IMPR)=109.972 E(VDW )=1220.323 E(ELEC)=-18436.994 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=50.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.911 E(kin)=7.154 temperature=0.596 | | Etotal =7.541 grad(E)=0.094 E(BOND)=18.695 E(ANGL)=10.061 | | E(DIHE)=2.484 E(IMPR)=4.152 E(VDW )=26.521 E(ELEC)=33.879 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=3.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12508.171 E(kin)=1216.055 temperature=101.282 | | Etotal =-13724.227 grad(E)=16.018 E(BOND)=784.554 E(ANGL)=470.582 | | E(DIHE)=2029.401 E(IMPR)=112.119 E(VDW )=1198.704 E(ELEC)=-18375.806 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=51.508 | | 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 150 steps ----------------------- | E(kin)+E(total)=97.461 E(kin)=21.389 temperature=1.781 | | Etotal =79.974 grad(E)=0.371 E(BOND)=20.672 E(ANGL)=16.619 | | E(DIHE)=4.054 E(IMPR)=6.076 E(VDW )=43.517 E(ELEC)=93.004 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12572.662 E(kin)=1201.731 temperature=100.089 | | Etotal =-13774.393 grad(E)=15.839 E(BOND)=784.034 E(ANGL)=454.734 | | E(DIHE)=2037.881 E(IMPR)=114.591 E(VDW )=1184.405 E(ELEC)=-18407.057 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=52.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12579.424 E(kin)=1199.027 temperature=99.864 | | Etotal =-13778.451 grad(E)=15.767 E(BOND)=775.238 E(ANGL)=463.408 | | E(DIHE)=2038.159 E(IMPR)=110.618 E(VDW )=1193.577 E(ELEC)=-18412.576 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=47.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.997 E(kin)=9.390 temperature=0.782 | | Etotal =10.143 grad(E)=0.102 E(BOND)=16.285 E(ANGL)=10.793 | | E(DIHE)=3.074 E(IMPR)=4.739 E(VDW )=10.263 E(ELEC)=21.478 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12525.984 E(kin)=1211.798 temperature=100.928 | | Etotal =-13737.783 grad(E)=15.955 E(BOND)=782.225 E(ANGL)=468.789 | | E(DIHE)=2031.591 E(IMPR)=111.744 E(VDW )=1197.422 E(ELEC)=-18384.998 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=50.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.916 E(kin)=20.483 temperature=1.706 | | Etotal =73.307 grad(E)=0.343 E(BOND)=20.077 E(ANGL)=15.682 | | E(DIHE)=5.391 E(IMPR)=5.807 E(VDW )=38.099 E(ELEC)=82.802 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=4.164 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.01751 0.00015 -0.01449 ang. mom. [amu A/ps] : -68175.51754 29227.80439 34293.00534 kin. ener. [Kcal/mol] : 0.12433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-12899.564 E(kin)=874.829 temperature=72.862 | | Etotal =-13774.393 grad(E)=15.839 E(BOND)=784.034 E(ANGL)=454.734 | | E(DIHE)=2037.881 E(IMPR)=114.591 E(VDW )=1184.405 E(ELEC)=-18407.057 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=52.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13200.023 E(kin)=905.227 temperature=75.394 | | Etotal =-14105.250 grad(E)=13.932 E(BOND)=725.521 E(ANGL)=396.105 | | E(DIHE)=2028.011 E(IMPR)=103.573 E(VDW )=1221.412 E(ELEC)=-18630.578 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=45.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13086.066 E(kin)=937.447 temperature=78.078 | | Etotal =-14023.513 grad(E)=14.274 E(BOND)=716.557 E(ANGL)=413.015 | | E(DIHE)=2033.292 E(IMPR)=104.036 E(VDW )=1175.434 E(ELEC)=-18519.673 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=49.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.205 E(kin)=22.179 temperature=1.847 | | Etotal =83.899 grad(E)=0.447 E(BOND)=22.238 E(ANGL)=18.413 | | E(DIHE)=2.043 E(IMPR)=3.837 E(VDW )=28.627 E(ELEC)=74.814 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=3.978 | | 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 543168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13244.062 E(kin)=894.427 temperature=74.495 | | Etotal =-14138.489 grad(E)=13.769 E(BOND)=749.770 E(ANGL)=390.905 | | E(DIHE)=2024.475 E(IMPR)=98.674 E(VDW )=1283.085 E(ELEC)=-18740.705 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=51.218 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13221.513 E(kin)=905.494 temperature=75.416 | | Etotal =-14127.007 grad(E)=13.808 E(BOND)=708.890 E(ANGL)=395.988 | | E(DIHE)=2026.110 E(IMPR)=98.801 E(VDW )=1270.057 E(ELEC)=-18678.891 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=47.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.364 E(kin)=9.574 temperature=0.797 | | Etotal =17.791 grad(E)=0.171 E(BOND)=19.066 E(ANGL)=10.758 | | E(DIHE)=2.630 E(IMPR)=3.610 E(VDW )=22.787 E(ELEC)=43.295 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=2.570 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13153.790 E(kin)=921.470 temperature=76.747 | | Etotal =-14075.260 grad(E)=14.041 E(BOND)=712.723 E(ANGL)=404.502 | | E(DIHE)=2029.701 E(IMPR)=101.418 E(VDW )=1222.746 E(ELEC)=-18599.282 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=48.316 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.604 E(kin)=23.389 temperature=1.948 | | Etotal =79.722 grad(E)=0.411 E(BOND)=21.065 E(ANGL)=17.317 | | E(DIHE)=4.294 E(IMPR)=4.553 E(VDW )=53.924 E(ELEC)=100.366 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=3.422 | | 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 543804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13237.862 E(kin)=905.349 temperature=75.404 | | Etotal =-14143.210 grad(E)=13.804 E(BOND)=738.179 E(ANGL)=399.472 | | E(DIHE)=2016.877 E(IMPR)=93.685 E(VDW )=1289.346 E(ELEC)=-18731.091 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=45.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13237.374 E(kin)=900.050 temperature=74.963 | | Etotal =-14137.424 grad(E)=13.760 E(BOND)=706.046 E(ANGL)=394.066 | | E(DIHE)=2020.729 E(IMPR)=98.750 E(VDW )=1282.656 E(ELEC)=-18693.060 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=49.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.539 E(kin)=8.299 temperature=0.691 | | Etotal =9.310 grad(E)=0.141 E(BOND)=20.249 E(ANGL)=8.507 | | E(DIHE)=3.277 E(IMPR)=3.698 E(VDW )=9.492 E(ELEC)=20.341 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=3.850 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13181.651 E(kin)=914.330 temperature=76.152 | | Etotal =-14095.981 grad(E)=13.947 E(BOND)=710.497 E(ANGL)=401.023 | | E(DIHE)=2026.710 E(IMPR)=100.529 E(VDW )=1242.716 E(ELEC)=-18630.541 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=48.552 | | 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 150 steps ----------------------- | E(kin)+E(total)=88.960 E(kin)=22.127 temperature=1.843 | | Etotal =71.587 grad(E)=0.370 E(BOND)=21.033 E(ANGL)=15.755 | | E(DIHE)=5.810 E(IMPR)=4.468 E(VDW )=52.594 E(ELEC)=93.850 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13219.807 E(kin)=909.411 temperature=75.743 | | Etotal =-14129.217 grad(E)=13.843 E(BOND)=719.669 E(ANGL)=405.291 | | E(DIHE)=2025.416 E(IMPR)=99.294 E(VDW )=1227.232 E(ELEC)=-18657.571 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=46.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13225.045 E(kin)=898.469 temperature=74.831 | | Etotal =-14123.514 grad(E)=13.811 E(BOND)=708.929 E(ANGL)=400.198 | | E(DIHE)=2021.632 E(IMPR)=98.105 E(VDW )=1268.771 E(ELEC)=-18674.051 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=47.858 | | 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)=7.121 E(kin)=7.333 temperature=0.611 | | Etotal =8.661 grad(E)=0.141 E(BOND)=19.091 E(ANGL)=6.793 | | E(DIHE)=4.168 E(IMPR)=3.475 E(VDW )=17.848 E(ELEC)=22.570 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13192.499 E(kin)=910.365 temperature=75.822 | | Etotal =-14102.864 grad(E)=13.913 E(BOND)=710.105 E(ANGL)=400.817 | | E(DIHE)=2025.441 E(IMPR)=99.923 E(VDW )=1249.229 E(ELEC)=-18641.419 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=48.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.380 E(kin)=20.684 temperature=1.723 | | Etotal =63.280 grad(E)=0.333 E(BOND)=20.576 E(ANGL)=14.066 | | E(DIHE)=5.874 E(IMPR)=4.369 E(VDW )=47.765 E(ELEC)=84.191 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.00851 0.00259 0.00651 ang. mom. [amu A/ps] : -18669.98800 14748.41779 32653.75877 kin. ener. [Kcal/mol] : 0.02926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-13538.263 E(kin)=590.955 temperature=49.219 | | Etotal =-14129.217 grad(E)=13.843 E(BOND)=719.669 E(ANGL)=405.291 | | E(DIHE)=2025.416 E(IMPR)=99.294 E(VDW )=1227.232 E(ELEC)=-18657.571 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=46.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13849.872 E(kin)=609.117 temperature=50.732 | | Etotal =-14458.990 grad(E)=11.313 E(BOND)=642.602 E(ANGL)=346.254 | | E(DIHE)=2017.594 E(IMPR)=87.179 E(VDW )=1286.771 E(ELEC)=-18887.467 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=44.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13732.906 E(kin)=638.346 temperature=53.166 | | Etotal =-14371.252 grad(E)=11.796 E(BOND)=643.736 E(ANGL)=351.367 | | E(DIHE)=2021.513 E(IMPR)=88.243 E(VDW )=1237.595 E(ELEC)=-18764.643 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=45.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.488 E(kin)=21.556 temperature=1.795 | | Etotal =83.383 grad(E)=0.537 E(BOND)=21.302 E(ANGL)=13.490 | | E(DIHE)=2.720 E(IMPR)=2.569 E(VDW )=21.571 E(ELEC)=77.148 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13890.697 E(kin)=595.586 temperature=49.605 | | Etotal =-14486.284 grad(E)=11.152 E(BOND)=651.983 E(ANGL)=329.854 | | E(DIHE)=2020.370 E(IMPR)=83.046 E(VDW )=1379.056 E(ELEC)=-19002.997 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=48.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13872.286 E(kin)=604.936 temperature=50.384 | | Etotal =-14477.222 grad(E)=11.199 E(BOND)=633.046 E(ANGL)=334.255 | | E(DIHE)=2020.296 E(IMPR)=84.507 E(VDW )=1342.138 E(ELEC)=-18942.799 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=46.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.255 E(kin)=6.976 temperature=0.581 | | Etotal =12.426 grad(E)=0.168 E(BOND)=16.805 E(ANGL)=7.231 | | E(DIHE)=2.290 E(IMPR)=2.572 E(VDW )=26.510 E(ELEC)=39.941 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13802.596 E(kin)=621.641 temperature=51.775 | | Etotal =-14424.237 grad(E)=11.497 E(BOND)=638.391 E(ANGL)=342.811 | | E(DIHE)=2020.904 E(IMPR)=86.375 E(VDW )=1289.867 E(ELEC)=-18853.721 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=46.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.843 E(kin)=23.146 temperature=1.928 | | Etotal =79.755 grad(E)=0.497 E(BOND)=19.916 E(ANGL)=13.797 | | E(DIHE)=2.587 E(IMPR)=3.177 E(VDW )=57.588 E(ELEC)=108.206 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=2.353 | | 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 545709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13879.297 E(kin)=607.778 temperature=50.620 | | Etotal =-14487.075 grad(E)=11.070 E(BOND)=641.905 E(ANGL)=332.755 | | E(DIHE)=2020.178 E(IMPR)=85.054 E(VDW )=1305.271 E(ELEC)=-18918.183 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=41.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13883.129 E(kin)=599.218 temperature=49.907 | | Etotal =-14482.347 grad(E)=11.147 E(BOND)=633.770 E(ANGL)=331.918 | | E(DIHE)=2017.711 E(IMPR)=84.734 E(VDW )=1350.036 E(ELEC)=-18952.298 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=47.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.474 E(kin)=5.750 temperature=0.479 | | Etotal =6.021 grad(E)=0.104 E(BOND)=16.703 E(ANGL)=3.960 | | E(DIHE)=2.653 E(IMPR)=2.740 E(VDW )=25.949 E(ELEC)=28.306 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13829.440 E(kin)=614.166 temperature=51.152 | | Etotal =-14443.607 grad(E)=11.381 E(BOND)=636.851 E(ANGL)=339.180 | | E(DIHE)=2019.840 E(IMPR)=85.828 E(VDW )=1309.923 E(ELEC)=-18886.580 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=46.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.211 E(kin)=21.907 temperature=1.825 | | Etotal =70.733 grad(E)=0.442 E(BOND)=19.031 E(ANGL)=12.589 | | E(DIHE)=3.012 E(IMPR)=3.135 E(VDW )=56.920 E(ELEC)=101.154 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13857.069 E(kin)=583.090 temperature=48.564 | | Etotal =-14440.159 grad(E)=11.412 E(BOND)=648.307 E(ANGL)=341.600 | | E(DIHE)=2026.306 E(IMPR)=85.119 E(VDW )=1289.625 E(ELEC)=-18880.138 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=45.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13873.409 E(kin)=597.120 temperature=49.733 | | Etotal =-14470.530 grad(E)=11.184 E(BOND)=629.455 E(ANGL)=331.806 | | E(DIHE)=2024.937 E(IMPR)=85.129 E(VDW )=1283.835 E(ELEC)=-18875.265 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=45.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.938 E(kin)=6.126 temperature=0.510 | | Etotal =10.795 grad(E)=0.095 E(BOND)=14.719 E(ANGL)=7.564 | | E(DIHE)=1.543 E(IMPR)=2.309 E(VDW )=10.598 E(ELEC)=16.549 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=2.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13840.433 E(kin)=609.905 temperature=50.797 | | Etotal =-14450.338 grad(E)=11.332 E(BOND)=635.002 E(ANGL)=337.337 | | E(DIHE)=2021.114 E(IMPR)=85.653 E(VDW )=1303.401 E(ELEC)=-18883.751 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=46.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.646 E(kin)=20.586 temperature=1.715 | | Etotal =62.589 grad(E)=0.395 E(BOND)=18.332 E(ANGL)=11.974 | | E(DIHE)=3.503 E(IMPR)=2.966 E(VDW )=50.849 E(ELEC)=88.128 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=2.316 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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 4028 SELRPN: 695 atoms have been selected out of 4028 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 4028 SELRPN: 695 atoms have been selected out of 4028 SELRPN: 695 atoms have been selected out of 4028 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 SELRPN: 4028 atoms have been selected out of 4028 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 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 SELRPN: 7 atoms have been selected out of 4028 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 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 SELRPN: 8 atoms have been selected out of 4028 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 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 SELRPN: 10 atoms have been selected out of 4028 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 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 SELRPN: 3 atoms have been selected out of 4028 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 81 atoms have been selected out of 4028 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 SELRPN: 90 atoms have been selected out of 4028 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4028 atoms have been selected out of 4028 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= 12084 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 velocity [A/ps] : 0.01561 -0.00452 0.00092 ang. mom. [amu A/ps] : -24727.51860 -5600.61760 35550.94483 kin. ener. [Kcal/mol] : 0.06379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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)=-14132.877 E(kin)=307.282 temperature=25.593 | | Etotal =-14440.159 grad(E)=11.412 E(BOND)=648.307 E(ANGL)=341.600 | | E(DIHE)=2026.306 E(IMPR)=85.119 E(VDW )=1289.625 E(ELEC)=-18880.138 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=45.118 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14481.999 E(kin)=313.460 temperature=26.107 | | Etotal =-14795.460 grad(E)=7.684 E(BOND)=570.546 E(ANGL)=266.441 | | E(DIHE)=2016.974 E(IMPR)=68.217 E(VDW )=1323.085 E(ELEC)=-19089.145 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=43.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14359.084 E(kin)=342.525 temperature=28.528 | | Etotal =-14701.609 grad(E)=8.564 E(BOND)=571.678 E(ANGL)=283.546 | | E(DIHE)=2022.922 E(IMPR)=73.178 E(VDW )=1280.925 E(ELEC)=-18983.382 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=45.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.825 E(kin)=24.803 temperature=2.066 | | Etotal =84.927 grad(E)=0.730 E(BOND)=14.081 E(ANGL)=17.217 | | E(DIHE)=2.485 E(IMPR)=2.860 E(VDW )=19.377 E(ELEC)=65.403 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=2.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14513.221 E(kin)=299.595 temperature=24.953 | | Etotal =-14812.817 grad(E)=7.561 E(BOND)=573.676 E(ANGL)=266.349 | | E(DIHE)=2018.009 E(IMPR)=69.958 E(VDW )=1401.815 E(ELEC)=-19190.254 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=44.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14502.076 E(kin)=303.562 temperature=25.283 | | Etotal =-14805.638 grad(E)=7.731 E(BOND)=563.028 E(ANGL)=265.746 | | E(DIHE)=2016.756 E(IMPR)=69.041 E(VDW )=1370.538 E(ELEC)=-19138.774 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=44.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.551 E(kin)=5.444 temperature=0.453 | | Etotal =9.566 grad(E)=0.209 E(BOND)=9.970 E(ANGL)=4.172 | | E(DIHE)=1.275 E(IMPR)=1.923 E(VDW )=26.144 E(ELEC)=35.122 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=0.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14430.580 E(kin)=323.043 temperature=26.905 | | Etotal =-14753.623 grad(E)=8.147 E(BOND)=567.353 E(ANGL)=274.646 | | E(DIHE)=2019.839 E(IMPR)=71.109 E(VDW )=1325.732 E(ELEC)=-19061.078 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=45.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.715 E(kin)=26.494 temperature=2.207 | | Etotal =79.734 grad(E)=0.680 E(BOND)=12.944 E(ANGL)=15.366 | | E(DIHE)=3.661 E(IMPR)=3.197 E(VDW )=50.370 E(ELEC)=93.767 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14510.825 E(kin)=301.979 temperature=25.151 | | Etotal =-14812.805 grad(E)=7.662 E(BOND)=567.545 E(ANGL)=273.186 | | E(DIHE)=2013.179 E(IMPR)=68.504 E(VDW )=1353.137 E(ELEC)=-19133.803 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=41.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14514.346 E(kin)=300.019 temperature=24.988 | | Etotal =-14814.366 grad(E)=7.663 E(BOND)=560.492 E(ANGL)=266.360 | | E(DIHE)=2014.815 E(IMPR)=68.357 E(VDW )=1387.507 E(ELEC)=-19160.048 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=43.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.588 E(kin)=3.928 temperature=0.327 | | Etotal =4.185 grad(E)=0.133 E(BOND)=8.563 E(ANGL)=4.629 | | E(DIHE)=1.677 E(IMPR)=1.575 E(VDW )=18.103 E(ELEC)=20.081 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=1.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14458.502 E(kin)=315.369 temperature=26.266 | | Etotal =-14773.871 grad(E)=7.986 E(BOND)=565.066 E(ANGL)=271.884 | | E(DIHE)=2018.164 E(IMPR)=70.192 E(VDW )=1346.323 E(ELEC)=-19094.068 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=44.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.441 E(kin)=24.309 temperature=2.025 | | Etotal =71.163 grad(E)=0.605 E(BOND)=12.108 E(ANGL)=13.409 | | E(DIHE)=3.935 E(IMPR)=3.053 E(VDW )=51.465 E(ELEC)=90.402 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14494.487 E(kin)=293.805 temperature=24.470 | | Etotal =-14788.293 grad(E)=8.046 E(BOND)=572.561 E(ANGL)=276.024 | | E(DIHE)=2018.547 E(IMPR)=69.576 E(VDW )=1319.697 E(ELEC)=-19093.412 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=43.910 | | 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)=-14505.884 E(kin)=298.174 temperature=24.834 | | Etotal =-14804.058 grad(E)=7.719 E(BOND)=559.054 E(ANGL)=269.366 | | E(DIHE)=2015.349 E(IMPR)=69.565 E(VDW )=1318.267 E(ELEC)=-19083.909 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=44.072 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.253 E(kin)=3.583 temperature=0.298 | | Etotal =7.193 grad(E)=0.139 E(BOND)=9.058 E(ANGL)=3.877 | | E(DIHE)=3.090 E(IMPR)=1.872 E(VDW )=16.138 E(ELEC)=20.596 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14470.347 E(kin)=311.070 temperature=25.908 | | Etotal =-14781.417 grad(E)=7.919 E(BOND)=563.563 E(ANGL)=271.254 | | E(DIHE)=2017.460 E(IMPR)=70.035 E(VDW )=1339.309 E(ELEC)=-19091.528 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=44.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.524 E(kin)=22.401 temperature=1.866 | | Etotal =63.102 grad(E)=0.541 E(BOND)=11.715 E(ANGL)=11.824 | | E(DIHE)=3.935 E(IMPR)=2.818 E(VDW )=46.896 E(ELEC)=79.088 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.04487 -20.65163 -7.73753 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= 12084 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.293 grad(E)=8.046 E(BOND)=572.561 E(ANGL)=276.024 | | E(DIHE)=2018.547 E(IMPR)=69.576 E(VDW )=1319.697 E(ELEC)=-19093.412 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=43.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14796.163 grad(E)=7.698 E(BOND)=568.716 E(ANGL)=272.775 | | E(DIHE)=2018.484 E(IMPR)=68.857 E(VDW )=1319.567 E(ELEC)=-19093.267 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=43.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14851.253 grad(E)=4.949 E(BOND)=540.262 E(ANGL)=250.798 | | E(DIHE)=2017.985 E(IMPR)=64.455 E(VDW )=1318.514 E(ELEC)=-19091.956 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=43.925 | | E(COUP)=0.000 E(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 =-14880.766 grad(E)=4.499 E(BOND)=518.723 E(ANGL)=242.157 | | E(DIHE)=2017.481 E(IMPR)=64.660 E(VDW )=1317.361 E(ELEC)=-19090.063 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=43.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14896.023 grad(E)=6.655 E(BOND)=500.981 E(ANGL)=237.574 | | E(DIHE)=2017.550 E(IMPR)=72.581 E(VDW )=1315.575 E(ELEC)=-19088.922 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=43.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14900.400 grad(E)=4.288 E(BOND)=505.084 E(ANGL)=238.570 | | E(DIHE)=2017.506 E(IMPR)=62.908 E(VDW )=1316.107 E(ELEC)=-19089.288 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=43.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14924.010 grad(E)=2.204 E(BOND)=494.241 E(ANGL)=232.905 | | E(DIHE)=2017.490 E(IMPR)=57.894 E(VDW )=1314.054 E(ELEC)=-19088.968 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=43.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-14926.769 grad(E)=2.532 E(BOND)=493.043 E(ANGL)=231.913 | | E(DIHE)=2017.521 E(IMPR)=58.139 E(VDW )=1313.167 E(ELEC)=-19088.819 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=43.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14936.129 grad(E)=2.619 E(BOND)=489.379 E(ANGL)=228.769 | | E(DIHE)=2017.617 E(IMPR)=57.814 E(VDW )=1311.484 E(ELEC)=-19089.239 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=43.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14936.132 grad(E)=2.667 E(BOND)=489.343 E(ANGL)=228.730 | | E(DIHE)=2017.620 E(IMPR)=57.922 E(VDW )=1311.454 E(ELEC)=-19089.247 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=43.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14947.482 grad(E)=2.182 E(BOND)=486.018 E(ANGL)=225.152 | | E(DIHE)=2017.564 E(IMPR)=57.003 E(VDW )=1309.060 E(ELEC)=-19090.082 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=43.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14948.017 grad(E)=2.676 E(BOND)=485.835 E(ANGL)=224.590 | | E(DIHE)=2017.558 E(IMPR)=58.087 E(VDW )=1308.456 E(ELEC)=-19090.304 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=43.124 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14960.539 grad(E)=2.053 E(BOND)=483.860 E(ANGL)=221.014 | | E(DIHE)=2017.206 E(IMPR)=57.372 E(VDW )=1305.126 E(ELEC)=-19092.327 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=42.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.576 grad(E)=2.164 E(BOND)=483.937 E(ANGL)=220.942 | | E(DIHE)=2017.194 E(IMPR)=57.653 E(VDW )=1304.954 E(ELEC)=-19092.441 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=42.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14970.094 grad(E)=2.276 E(BOND)=483.791 E(ANGL)=219.268 | | E(DIHE)=2017.557 E(IMPR)=57.061 E(VDW )=1302.443 E(ELEC)=-19097.221 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=42.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14970.339 grad(E)=2.674 E(BOND)=484.226 E(ANGL)=219.203 | | E(DIHE)=2017.644 E(IMPR)=57.700 E(VDW )=1302.013 E(ELEC)=-19098.115 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=42.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14978.966 grad(E)=3.085 E(BOND)=487.003 E(ANGL)=217.754 | | E(DIHE)=2017.561 E(IMPR)=58.793 E(VDW )=1299.075 E(ELEC)=-19106.127 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=43.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14979.085 grad(E)=2.749 E(BOND)=486.541 E(ANGL)=217.781 | | E(DIHE)=2017.565 E(IMPR)=57.999 E(VDW )=1299.353 E(ELEC)=-19105.295 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=43.089 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14990.101 grad(E)=1.761 E(BOND)=488.646 E(ANGL)=216.710 | | E(DIHE)=2016.921 E(IMPR)=57.006 E(VDW )=1296.941 E(ELEC)=-19113.298 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=43.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14990.900 grad(E)=2.174 E(BOND)=490.268 E(ANGL)=216.939 | | E(DIHE)=2016.730 E(IMPR)=58.037 E(VDW )=1296.224 E(ELEC)=-19116.101 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=43.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-15000.361 grad(E)=1.341 E(BOND)=491.174 E(ANGL)=215.439 | | E(DIHE)=2016.220 E(IMPR)=56.272 E(VDW )=1295.349 E(ELEC)=-19121.624 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=43.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15001.171 grad(E)=1.660 E(BOND)=492.698 E(ANGL)=215.365 | | E(DIHE)=2016.049 E(IMPR)=56.591 E(VDW )=1295.130 E(ELEC)=-19123.772 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=43.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-15006.773 grad(E)=1.736 E(BOND)=492.057 E(ANGL)=213.890 | | E(DIHE)=2015.823 E(IMPR)=56.684 E(VDW )=1294.472 E(ELEC)=-19126.423 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=42.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15006.796 grad(E)=1.626 E(BOND)=491.975 E(ANGL)=213.912 | | E(DIHE)=2015.833 E(IMPR)=56.520 E(VDW )=1294.502 E(ELEC)=-19126.262 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=42.867 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-15012.257 grad(E)=2.037 E(BOND)=490.301 E(ANGL)=212.850 | | E(DIHE)=2015.749 E(IMPR)=56.827 E(VDW )=1294.290 E(ELEC)=-19128.717 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=42.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15012.258 grad(E)=2.060 E(BOND)=490.297 E(ANGL)=212.848 | | E(DIHE)=2015.748 E(IMPR)=56.866 E(VDW )=1294.289 E(ELEC)=-19128.745 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=42.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15017.852 grad(E)=1.962 E(BOND)=488.650 E(ANGL)=212.730 | | E(DIHE)=2015.380 E(IMPR)=57.090 E(VDW )=1294.487 E(ELEC)=-19132.311 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=42.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15017.855 grad(E)=2.010 E(BOND)=488.638 E(ANGL)=212.746 | | E(DIHE)=2015.372 E(IMPR)=57.176 E(VDW )=1294.496 E(ELEC)=-19132.400 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=42.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15023.597 grad(E)=1.478 E(BOND)=487.240 E(ANGL)=213.380 | | E(DIHE)=2015.205 E(IMPR)=56.819 E(VDW )=1294.971 E(ELEC)=-19137.096 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=42.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15023.630 grad(E)=1.591 E(BOND)=487.244 E(ANGL)=213.498 | | E(DIHE)=2015.194 E(IMPR)=57.021 E(VDW )=1295.026 E(ELEC)=-19137.480 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=42.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15027.501 grad(E)=1.440 E(BOND)=486.263 E(ANGL)=212.941 | | E(DIHE)=2015.125 E(IMPR)=56.542 E(VDW )=1295.743 E(ELEC)=-19140.054 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=42.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15027.521 grad(E)=1.546 E(BOND)=486.263 E(ANGL)=212.942 | | E(DIHE)=2015.121 E(IMPR)=56.652 E(VDW )=1295.805 E(ELEC)=-19140.251 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=42.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-15030.531 grad(E)=1.706 E(BOND)=485.946 E(ANGL)=212.365 | | E(DIHE)=2014.671 E(IMPR)=56.602 E(VDW )=1296.799 E(ELEC)=-19142.967 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=42.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15030.633 grad(E)=1.425 E(BOND)=485.887 E(ANGL)=212.385 | | E(DIHE)=2014.737 E(IMPR)=56.241 E(VDW )=1296.635 E(ELEC)=-19142.552 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=42.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15034.539 grad(E)=1.110 E(BOND)=485.577 E(ANGL)=211.641 | | E(DIHE)=2014.558 E(IMPR)=55.949 E(VDW )=1297.555 E(ELEC)=-19145.855 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=42.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-15035.682 grad(E)=1.676 E(BOND)=486.050 E(ANGL)=211.492 | | E(DIHE)=2014.420 E(IMPR)=56.637 E(VDW )=1298.484 E(ELEC)=-19148.841 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=42.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-15037.870 grad(E)=2.745 E(BOND)=487.258 E(ANGL)=211.319 | | E(DIHE)=2014.410 E(IMPR)=58.502 E(VDW )=1301.212 E(ELEC)=-19156.813 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=42.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15038.904 grad(E)=1.645 E(BOND)=486.526 E(ANGL)=211.190 | | E(DIHE)=2014.399 E(IMPR)=56.569 E(VDW )=1300.178 E(ELEC)=-19153.936 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=42.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15042.748 grad(E)=1.113 E(BOND)=487.079 E(ANGL)=210.584 | | E(DIHE)=2014.235 E(IMPR)=56.524 E(VDW )=1302.127 E(ELEC)=-19159.597 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=42.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15042.981 grad(E)=1.368 E(BOND)=487.536 E(ANGL)=210.579 | | E(DIHE)=2014.196 E(IMPR)=56.945 E(VDW )=1302.772 E(ELEC)=-19161.367 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=42.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15046.716 grad(E)=0.998 E(BOND)=487.892 E(ANGL)=209.816 | | E(DIHE)=2014.250 E(IMPR)=56.915 E(VDW )=1304.719 E(ELEC)=-19166.607 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=42.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-15047.157 grad(E)=1.323 E(BOND)=488.489 E(ANGL)=209.714 | | E(DIHE)=2014.320 E(IMPR)=57.443 E(VDW )=1305.707 E(ELEC)=-19169.120 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=42.865 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-15050.571 grad(E)=1.532 E(BOND)=489.985 E(ANGL)=208.884 | | E(DIHE)=2014.195 E(IMPR)=57.436 E(VDW )=1308.905 E(ELEC)=-19176.261 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=42.899 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15050.627 grad(E)=1.352 E(BOND)=489.682 E(ANGL)=208.904 | | E(DIHE)=2014.201 E(IMPR)=57.237 E(VDW )=1308.531 E(ELEC)=-19175.462 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=42.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-15052.563 grad(E)=1.915 E(BOND)=491.332 E(ANGL)=208.955 | | E(DIHE)=2014.087 E(IMPR)=57.429 E(VDW )=1311.660 E(ELEC)=-19182.486 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=42.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-15053.032 grad(E)=1.263 E(BOND)=490.620 E(ANGL)=208.810 | | E(DIHE)=2014.115 E(IMPR)=56.689 E(VDW )=1310.674 E(ELEC)=-19180.338 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=42.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15055.638 grad(E)=0.936 E(BOND)=490.956 E(ANGL)=209.131 | | E(DIHE)=2013.921 E(IMPR)=55.920 E(VDW )=1312.635 E(ELEC)=-19184.750 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=42.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-15055.800 grad(E)=1.167 E(BOND)=491.261 E(ANGL)=209.361 | | E(DIHE)=2013.872 E(IMPR)=55.974 E(VDW )=1313.281 E(ELEC)=-19186.155 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=42.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-15058.313 grad(E)=1.354 E(BOND)=490.562 E(ANGL)=209.122 | | E(DIHE)=2013.585 E(IMPR)=56.479 E(VDW )=1315.501 E(ELEC)=-19190.160 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=43.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15058.322 grad(E)=1.441 E(BOND)=490.554 E(ANGL)=209.129 | | E(DIHE)=2013.568 E(IMPR)=56.597 E(VDW )=1315.652 E(ELEC)=-19190.423 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=43.057 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15060.482 grad(E)=1.347 E(BOND)=489.603 E(ANGL)=208.598 | | E(DIHE)=2013.906 E(IMPR)=56.535 E(VDW )=1318.039 E(ELEC)=-19193.750 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=43.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-15060.528 grad(E)=1.164 E(BOND)=489.660 E(ANGL)=208.622 | | E(DIHE)=2013.861 E(IMPR)=56.347 E(VDW )=1317.731 E(ELEC)=-19193.333 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=43.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15062.581 grad(E)=0.745 E(BOND)=488.513 E(ANGL)=208.149 | | E(DIHE)=2013.909 E(IMPR)=56.023 E(VDW )=1319.049 E(ELEC)=-19194.795 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=43.099 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-15063.040 grad(E)=0.968 E(BOND)=488.001 E(ANGL)=208.011 | | E(DIHE)=2013.977 E(IMPR)=56.201 E(VDW )=1320.068 E(ELEC)=-19195.882 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=43.105 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15065.009 grad(E)=0.788 E(BOND)=487.381 E(ANGL)=208.600 | | E(DIHE)=2013.441 E(IMPR)=56.010 E(VDW )=1321.751 E(ELEC)=-19198.716 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=43.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-15065.043 grad(E)=0.895 E(BOND)=487.383 E(ANGL)=208.743 | | E(DIHE)=2013.367 E(IMPR)=56.077 E(VDW )=1322.013 E(ELEC)=-19199.146 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=43.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-15066.615 grad(E)=1.249 E(BOND)=487.600 E(ANGL)=209.324 | | E(DIHE)=2013.217 E(IMPR)=56.129 E(VDW )=1323.703 E(ELEC)=-19203.023 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=43.014 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15066.625 grad(E)=1.153 E(BOND)=487.553 E(ANGL)=209.259 | | E(DIHE)=2013.227 E(IMPR)=56.055 E(VDW )=1323.573 E(ELEC)=-19202.733 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=43.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.219 grad(E)=1.002 E(BOND)=487.922 E(ANGL)=209.628 | | E(DIHE)=2013.121 E(IMPR)=55.734 E(VDW )=1325.102 E(ELEC)=-19206.129 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=42.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15068.219 grad(E)=1.009 E(BOND)=487.927 E(ANGL)=209.632 | | E(DIHE)=2013.121 E(IMPR)=55.738 E(VDW )=1325.113 E(ELEC)=-19206.152 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=42.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15069.922 grad(E)=0.720 E(BOND)=487.841 E(ANGL)=209.636 | | E(DIHE)=2012.858 E(IMPR)=55.624 E(VDW )=1326.207 E(ELEC)=-19208.420 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=42.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-15070.253 grad(E)=0.995 E(BOND)=488.044 E(ANGL)=209.799 | | E(DIHE)=2012.689 E(IMPR)=55.887 E(VDW )=1326.974 E(ELEC)=-19209.948 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=42.853 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15071.161 grad(E)=1.603 E(BOND)=488.603 E(ANGL)=209.976 | | E(DIHE)=2012.582 E(IMPR)=56.468 E(VDW )=1328.972 E(ELEC)=-19213.792 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=42.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15071.538 grad(E)=0.979 E(BOND)=488.276 E(ANGL)=209.835 | | E(DIHE)=2012.616 E(IMPR)=55.804 E(VDW )=1328.253 E(ELEC)=-19212.443 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=42.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15073.112 grad(E)=0.693 E(BOND)=488.827 E(ANGL)=209.787 | | E(DIHE)=2012.652 E(IMPR)=55.583 E(VDW )=1329.573 E(ELEC)=-19215.461 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=42.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15073.233 grad(E)=0.875 E(BOND)=489.170 E(ANGL)=209.850 | | E(DIHE)=2012.670 E(IMPR)=55.694 E(VDW )=1330.067 E(ELEC)=-19216.555 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=42.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15074.834 grad(E)=0.866 E(BOND)=489.801 E(ANGL)=209.780 | | E(DIHE)=2012.899 E(IMPR)=55.669 E(VDW )=1331.674 E(ELEC)=-19220.469 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=42.443 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-15074.888 grad(E)=1.040 E(BOND)=490.026 E(ANGL)=209.824 | | E(DIHE)=2012.952 E(IMPR)=55.795 E(VDW )=1332.041 E(ELEC)=-19221.336 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=42.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15075.728 grad(E)=1.477 E(BOND)=490.403 E(ANGL)=210.005 | | E(DIHE)=2013.263 E(IMPR)=55.972 E(VDW )=1334.278 E(ELEC)=-19225.402 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=42.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-15075.997 grad(E)=0.927 E(BOND)=490.197 E(ANGL)=209.881 | | E(DIHE)=2013.157 E(IMPR)=55.534 E(VDW )=1333.526 E(ELEC)=-19224.061 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=42.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15077.259 grad(E)=0.615 E(BOND)=489.733 E(ANGL)=209.833 | | E(DIHE)=2013.129 E(IMPR)=55.363 E(VDW )=1334.693 E(ELEC)=-19225.670 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=42.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15077.557 grad(E)=0.820 E(BOND)=489.583 E(ANGL)=209.937 | | E(DIHE)=2013.114 E(IMPR)=55.499 E(VDW )=1335.625 E(ELEC)=-19226.915 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=42.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15078.914 grad(E)=0.718 E(BOND)=489.204 E(ANGL)=209.920 | | E(DIHE)=2013.085 E(IMPR)=55.252 E(VDW )=1337.151 E(ELEC)=-19229.161 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=42.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.931 grad(E)=0.800 E(BOND)=489.199 E(ANGL)=209.944 | | E(DIHE)=2013.084 E(IMPR)=55.294 E(VDW )=1337.344 E(ELEC)=-19229.436 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=42.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15080.140 grad(E)=0.844 E(BOND)=489.320 E(ANGL)=209.876 | | E(DIHE)=2012.762 E(IMPR)=55.036 E(VDW )=1339.275 E(ELEC)=-19232.189 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=42.294 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-15080.146 grad(E)=0.785 E(BOND)=489.288 E(ANGL)=209.863 | | E(DIHE)=2012.783 E(IMPR)=55.013 E(VDW )=1339.141 E(ELEC)=-19232.003 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=42.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-15080.967 grad(E)=1.111 E(BOND)=489.258 E(ANGL)=209.615 | | E(DIHE)=2012.793 E(IMPR)=55.245 E(VDW )=1341.116 E(ELEC)=-19234.734 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=42.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-15081.049 grad(E)=0.833 E(BOND)=489.212 E(ANGL)=209.635 | | E(DIHE)=2012.789 E(IMPR)=55.019 E(VDW )=1340.652 E(ELEC)=-19234.102 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=42.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15082.104 grad(E)=0.640 E(BOND)=489.142 E(ANGL)=209.360 | | E(DIHE)=2012.601 E(IMPR)=55.109 E(VDW )=1342.265 E(ELEC)=-19236.284 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=42.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15082.135 grad(E)=0.751 E(BOND)=489.180 E(ANGL)=209.334 | | E(DIHE)=2012.564 E(IMPR)=55.215 E(VDW )=1342.598 E(ELEC)=-19236.727 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=42.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-15083.070 grad(E)=0.867 E(BOND)=489.181 E(ANGL)=208.834 | | E(DIHE)=2012.423 E(IMPR)=55.298 E(VDW )=1344.299 E(ELEC)=-19238.885 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=42.330 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15083.073 grad(E)=0.917 E(BOND)=489.193 E(ANGL)=208.812 | | E(DIHE)=2012.415 E(IMPR)=55.333 E(VDW )=1344.402 E(ELEC)=-19239.013 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=42.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15084.071 grad(E)=0.666 E(BOND)=489.493 E(ANGL)=208.524 | | E(DIHE)=2012.299 E(IMPR)=55.106 E(VDW )=1346.274 E(ELEC)=-19241.672 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=42.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.076 grad(E)=0.710 E(BOND)=489.529 E(ANGL)=208.514 | | E(DIHE)=2012.292 E(IMPR)=55.126 E(VDW )=1346.406 E(ELEC)=-19241.857 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=42.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15084.987 grad(E)=0.496 E(BOND)=489.630 E(ANGL)=208.440 | | E(DIHE)=2012.416 E(IMPR)=55.105 E(VDW )=1347.616 E(ELEC)=-19244.048 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=42.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-15085.315 grad(E)=0.689 E(BOND)=489.970 E(ANGL)=208.521 | | E(DIHE)=2012.556 E(IMPR)=55.262 E(VDW )=1348.921 E(ELEC)=-19246.368 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=42.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-15086.161 grad(E)=1.038 E(BOND)=490.488 E(ANGL)=208.591 | | E(DIHE)=2012.575 E(IMPR)=55.295 E(VDW )=1351.463 E(ELEC)=-19250.477 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=42.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15086.231 grad(E)=0.799 E(BOND)=490.311 E(ANGL)=208.535 | | E(DIHE)=2012.565 E(IMPR)=55.158 E(VDW )=1350.905 E(ELEC)=-19249.588 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=42.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15086.887 grad(E)=0.934 E(BOND)=490.894 E(ANGL)=208.321 | | E(DIHE)=2012.447 E(IMPR)=55.215 E(VDW )=1352.890 E(ELEC)=-19252.638 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=42.455 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-15086.944 grad(E)=0.706 E(BOND)=490.722 E(ANGL)=208.343 | | E(DIHE)=2012.472 E(IMPR)=55.078 E(VDW )=1352.447 E(ELEC)=-19251.966 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=42.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15087.735 grad(E)=0.521 E(BOND)=490.883 E(ANGL)=207.935 | | E(DIHE)=2012.364 E(IMPR)=55.113 E(VDW )=1353.665 E(ELEC)=-19253.672 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=42.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-15087.891 grad(E)=0.734 E(BOND)=491.105 E(ANGL)=207.724 | | E(DIHE)=2012.300 E(IMPR)=55.313 E(VDW )=1354.508 E(ELEC)=-19254.834 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=42.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-15088.805 grad(E)=0.803 E(BOND)=491.244 E(ANGL)=207.329 | | E(DIHE)=2012.320 E(IMPR)=55.494 E(VDW )=1356.723 E(ELEC)=-19257.953 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=42.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15088.806 grad(E)=0.776 E(BOND)=491.232 E(ANGL)=207.337 | | E(DIHE)=2012.319 E(IMPR)=55.471 E(VDW )=1356.647 E(ELEC)=-19257.848 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=42.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-15089.666 grad(E)=0.737 E(BOND)=491.135 E(ANGL)=207.431 | | E(DIHE)=2012.291 E(IMPR)=55.419 E(VDW )=1358.906 E(ELEC)=-19260.987 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=42.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15089.669 grad(E)=0.693 E(BOND)=491.129 E(ANGL)=207.417 | | E(DIHE)=2012.292 E(IMPR)=55.393 E(VDW )=1358.776 E(ELEC)=-19260.808 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=42.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15090.499 grad(E)=0.511 E(BOND)=490.905 E(ANGL)=207.602 | | E(DIHE)=2012.116 E(IMPR)=55.444 E(VDW )=1360.405 E(ELEC)=-19263.149 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=42.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15090.538 grad(E)=0.620 E(BOND)=490.901 E(ANGL)=207.685 | | E(DIHE)=2012.076 E(IMPR)=55.535 E(VDW )=1360.850 E(ELEC)=-19263.779 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=42.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15091.272 grad(E)=0.689 E(BOND)=490.485 E(ANGL)=207.526 | | E(DIHE)=2012.218 E(IMPR)=55.568 E(VDW )=1362.449 E(ELEC)=-19265.610 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=42.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-15091.274 grad(E)=0.726 E(BOND)=490.472 E(ANGL)=207.524 | | E(DIHE)=2012.226 E(IMPR)=55.589 E(VDW )=1362.539 E(ELEC)=-19265.711 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=42.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15091.753 grad(E)=0.918 E(BOND)=490.039 E(ANGL)=207.354 | | E(DIHE)=2012.350 E(IMPR)=55.725 E(VDW )=1364.222 E(ELEC)=-19267.453 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=42.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-15091.820 grad(E)=0.654 E(BOND)=490.121 E(ANGL)=207.378 | | E(DIHE)=2012.316 E(IMPR)=55.558 E(VDW )=1363.783 E(ELEC)=-19267.004 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=42.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15092.505 grad(E)=0.447 E(BOND)=489.841 E(ANGL)=207.202 | | E(DIHE)=2012.336 E(IMPR)=55.518 E(VDW )=1364.803 E(ELEC)=-19268.205 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=42.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-15092.806 grad(E)=0.585 E(BOND)=489.700 E(ANGL)=207.113 | | E(DIHE)=2012.369 E(IMPR)=55.632 E(VDW )=1366.077 E(ELEC)=-19269.677 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=42.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-15093.743 grad(E)=0.507 E(BOND)=490.081 E(ANGL)=207.167 | | E(DIHE)=2012.491 E(IMPR)=55.737 E(VDW )=1367.764 E(ELEC)=-19272.804 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=42.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-15093.777 grad(E)=0.608 E(BOND)=490.238 E(ANGL)=207.225 | | E(DIHE)=2012.521 E(IMPR)=55.810 E(VDW )=1368.156 E(ELEC)=-19273.516 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=42.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-15094.326 grad(E)=1.059 E(BOND)=490.798 E(ANGL)=207.204 | | E(DIHE)=2012.481 E(IMPR)=56.134 E(VDW )=1370.183 E(ELEC)=-19276.896 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=42.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-15094.454 grad(E)=0.716 E(BOND)=490.565 E(ANGL)=207.171 | | E(DIHE)=2012.491 E(IMPR)=55.860 E(VDW )=1369.564 E(ELEC)=-19275.876 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=42.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15095.144 grad(E)=0.598 E(BOND)=490.858 E(ANGL)=207.159 | | E(DIHE)=2012.531 E(IMPR)=55.657 E(VDW )=1370.930 E(ELEC)=-19278.070 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=42.350 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15095.144 grad(E)=0.609 E(BOND)=490.867 E(ANGL)=207.161 | | E(DIHE)=2012.532 E(IMPR)=55.660 E(VDW )=1370.958 E(ELEC)=-19278.113 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=42.350 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-15095.741 grad(E)=0.553 E(BOND)=491.109 E(ANGL)=207.088 | | E(DIHE)=2012.574 E(IMPR)=55.638 E(VDW )=1371.880 E(ELEC)=-19279.763 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=42.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15095.765 grad(E)=0.672 E(BOND)=491.196 E(ANGL)=207.088 | | E(DIHE)=2012.585 E(IMPR)=55.703 E(VDW )=1372.106 E(ELEC)=-19280.163 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=42.321 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15096.347 grad(E)=0.699 E(BOND)=491.770 E(ANGL)=207.105 | | E(DIHE)=2012.419 E(IMPR)=55.733 E(VDW )=1373.206 E(ELEC)=-19282.247 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=42.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15096.349 grad(E)=0.658 E(BOND)=491.729 E(ANGL)=207.100 | | E(DIHE)=2012.428 E(IMPR)=55.710 E(VDW )=1373.142 E(ELEC)=-19282.128 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=42.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15097.009 grad(E)=0.516 E(BOND)=492.237 E(ANGL)=207.029 | | E(DIHE)=2012.390 E(IMPR)=55.502 E(VDW )=1374.069 E(ELEC)=-19283.921 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=42.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15097.030 grad(E)=0.609 E(BOND)=492.374 E(ANGL)=207.032 | | E(DIHE)=2012.383 E(IMPR)=55.524 E(VDW )=1374.270 E(ELEC)=-19284.301 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=42.311 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-15097.771 grad(E)=0.450 E(BOND)=492.408 E(ANGL)=206.983 | | E(DIHE)=2012.333 E(IMPR)=55.484 E(VDW )=1375.135 E(ELEC)=-19285.832 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=42.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-15097.830 grad(E)=0.573 E(BOND)=492.490 E(ANGL)=207.011 | | E(DIHE)=2012.316 E(IMPR)=55.555 E(VDW )=1375.464 E(ELEC)=-19286.400 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=42.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-15098.528 grad(E)=0.609 E(BOND)=491.745 E(ANGL)=207.051 | | E(DIHE)=2012.491 E(IMPR)=55.437 E(VDW )=1376.740 E(ELEC)=-19287.640 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=42.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15098.528 grad(E)=0.598 E(BOND)=491.754 E(ANGL)=207.048 | | E(DIHE)=2012.487 E(IMPR)=55.434 E(VDW )=1376.717 E(ELEC)=-19287.618 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=42.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15098.800 grad(E)=1.011 E(BOND)=491.353 E(ANGL)=207.288 | | E(DIHE)=2012.394 E(IMPR)=55.723 E(VDW )=1377.980 E(ELEC)=-19289.242 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=42.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-15098.961 grad(E)=0.587 E(BOND)=491.459 E(ANGL)=207.166 | | E(DIHE)=2012.427 E(IMPR)=55.437 E(VDW )=1377.497 E(ELEC)=-19288.629 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=42.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15099.501 grad(E)=0.436 E(BOND)=491.370 E(ANGL)=207.201 | | E(DIHE)=2012.388 E(IMPR)=55.389 E(VDW )=1378.247 E(ELEC)=-19289.910 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=42.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-15099.546 grad(E)=0.560 E(BOND)=491.380 E(ANGL)=207.245 | | E(DIHE)=2012.376 E(IMPR)=55.446 E(VDW )=1378.534 E(ELEC)=-19290.394 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=42.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15100.047 grad(E)=0.637 E(BOND)=491.346 E(ANGL)=207.068 | | E(DIHE)=2012.588 E(IMPR)=55.353 E(VDW )=1379.655 E(ELEC)=-19292.038 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=42.547 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15100.048 grad(E)=0.612 E(BOND)=491.343 E(ANGL)=207.072 | | E(DIHE)=2012.579 E(IMPR)=55.345 E(VDW )=1379.611 E(ELEC)=-19291.975 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=42.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15100.555 grad(E)=0.545 E(BOND)=491.204 E(ANGL)=206.792 | | E(DIHE)=2012.719 E(IMPR)=55.163 E(VDW )=1380.832 E(ELEC)=-19293.293 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=42.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15100.555 grad(E)=0.550 E(BOND)=491.204 E(ANGL)=206.790 | | E(DIHE)=2012.721 E(IMPR)=55.164 E(VDW )=1380.843 E(ELEC)=-19293.305 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=42.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15101.114 grad(E)=0.380 E(BOND)=491.108 E(ANGL)=206.583 | | E(DIHE)=2012.648 E(IMPR)=55.118 E(VDW )=1381.858 E(ELEC)=-19294.486 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=42.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-15101.208 grad(E)=0.510 E(BOND)=491.132 E(ANGL)=206.509 | | E(DIHE)=2012.609 E(IMPR)=55.182 E(VDW )=1382.488 E(ELEC)=-19295.207 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=42.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-15101.755 grad(E)=0.635 E(BOND)=491.679 E(ANGL)=206.332 | | E(DIHE)=2012.662 E(IMPR)=55.325 E(VDW )=1383.882 E(ELEC)=-19297.746 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=42.729 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-15101.756 grad(E)=0.618 E(BOND)=491.661 E(ANGL)=206.334 | | E(DIHE)=2012.661 E(IMPR)=55.315 E(VDW )=1383.846 E(ELEC)=-19297.682 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=42.729 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15102.052 grad(E)=0.819 E(BOND)=492.334 E(ANGL)=206.425 | | E(DIHE)=2012.818 E(IMPR)=55.458 E(VDW )=1385.259 E(ELEC)=-19300.397 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=42.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-15102.131 grad(E)=0.526 E(BOND)=492.093 E(ANGL)=206.378 | | E(DIHE)=2012.767 E(IMPR)=55.294 E(VDW )=1384.812 E(ELEC)=-19299.544 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=42.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15102.543 grad(E)=0.358 E(BOND)=492.241 E(ANGL)=206.500 | | E(DIHE)=2012.821 E(IMPR)=55.290 E(VDW )=1385.504 E(ELEC)=-19300.880 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=42.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-15102.706 grad(E)=0.472 E(BOND)=492.521 E(ANGL)=206.708 | | E(DIHE)=2012.886 E(IMPR)=55.382 E(VDW )=1386.299 E(ELEC)=-19302.396 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=42.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-15103.216 grad(E)=0.476 E(BOND)=492.597 E(ANGL)=206.765 | | E(DIHE)=2012.757 E(IMPR)=55.424 E(VDW )=1387.423 E(ELEC)=-19304.096 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=42.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15103.220 grad(E)=0.525 E(BOND)=492.621 E(ANGL)=206.781 | | E(DIHE)=2012.743 E(IMPR)=55.448 E(VDW )=1387.546 E(ELEC)=-19304.280 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=42.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-15103.627 grad(E)=0.671 E(BOND)=492.668 E(ANGL)=206.578 | | E(DIHE)=2012.718 E(IMPR)=55.574 E(VDW )=1388.732 E(ELEC)=-19305.785 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=42.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-15103.646 grad(E)=0.547 E(BOND)=492.641 E(ANGL)=206.602 | | E(DIHE)=2012.722 E(IMPR)=55.497 E(VDW )=1388.525 E(ELEC)=-19305.525 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=42.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15104.136 grad(E)=0.419 E(BOND)=492.613 E(ANGL)=206.436 | | E(DIHE)=2012.815 E(IMPR)=55.458 E(VDW )=1389.490 E(ELEC)=-19306.722 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=42.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15104.148 grad(E)=0.484 E(BOND)=492.630 E(ANGL)=206.421 | | E(DIHE)=2012.832 E(IMPR)=55.485 E(VDW )=1389.666 E(ELEC)=-19306.936 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=42.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15104.596 grad(E)=0.442 E(BOND)=492.587 E(ANGL)=206.545 | | E(DIHE)=2012.635 E(IMPR)=55.643 E(VDW )=1390.474 E(ELEC)=-19308.199 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=42.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15104.605 grad(E)=0.511 E(BOND)=492.600 E(ANGL)=206.578 | | E(DIHE)=2012.602 E(IMPR)=55.701 E(VDW )=1390.615 E(ELEC)=-19308.417 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=42.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-15104.884 grad(E)=0.767 E(BOND)=492.580 E(ANGL)=206.529 | | E(DIHE)=2012.386 E(IMPR)=55.997 E(VDW )=1391.562 E(ELEC)=-19309.729 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=42.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-15104.935 grad(E)=0.533 E(BOND)=492.559 E(ANGL)=206.527 | | E(DIHE)=2012.446 E(IMPR)=55.833 E(VDW )=1391.294 E(ELEC)=-19309.361 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=42.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15105.308 grad(E)=0.396 E(BOND)=492.492 E(ANGL)=206.402 | | E(DIHE)=2012.398 E(IMPR)=55.819 E(VDW )=1391.963 E(ELEC)=-19310.210 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=42.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15105.315 grad(E)=0.450 E(BOND)=492.495 E(ANGL)=206.390 | | E(DIHE)=2012.391 E(IMPR)=55.845 E(VDW )=1392.069 E(ELEC)=-19310.342 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=42.472 | | E(COUP)=0.000 E(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 =-15105.705 grad(E)=0.309 E(BOND)=492.368 E(ANGL)=206.294 | | E(DIHE)=2012.402 E(IMPR)=55.872 E(VDW )=1392.601 E(ELEC)=-19311.070 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=42.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-15105.793 grad(E)=0.420 E(BOND)=492.350 E(ANGL)=206.267 | | E(DIHE)=2012.413 E(IMPR)=55.957 E(VDW )=1393.004 E(ELEC)=-19311.613 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=42.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-15106.195 grad(E)=0.504 E(BOND)=492.521 E(ANGL)=206.405 | | E(DIHE)=2012.437 E(IMPR)=55.685 E(VDW )=1393.844 E(ELEC)=-19313.038 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=42.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15106.196 grad(E)=0.487 E(BOND)=492.511 E(ANGL)=206.398 | | E(DIHE)=2012.436 E(IMPR)=55.688 E(VDW )=1393.816 E(ELEC)=-19312.991 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=42.611 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15106.440 grad(E)=0.687 E(BOND)=492.972 E(ANGL)=206.280 | | E(DIHE)=2012.524 E(IMPR)=55.666 E(VDW )=1394.529 E(ELEC)=-19314.428 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=42.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-15106.485 grad(E)=0.476 E(BOND)=492.820 E(ANGL)=206.300 | | E(DIHE)=2012.499 E(IMPR)=55.599 E(VDW )=1394.326 E(ELEC)=-19314.024 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=42.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15106.841 grad(E)=0.371 E(BOND)=493.052 E(ANGL)=205.995 | | E(DIHE)=2012.562 E(IMPR)=55.610 E(VDW )=1394.781 E(ELEC)=-19314.800 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=42.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-15106.866 grad(E)=0.473 E(BOND)=493.160 E(ANGL)=205.906 | | E(DIHE)=2012.585 E(IMPR)=55.663 E(VDW )=1394.941 E(ELEC)=-19315.069 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=42.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-15107.208 grad(E)=0.503 E(BOND)=493.321 E(ANGL)=205.647 | | E(DIHE)=2012.575 E(IMPR)=55.738 E(VDW )=1395.555 E(ELEC)=-19315.925 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=42.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15107.210 grad(E)=0.468 E(BOND)=493.305 E(ANGL)=205.661 | | E(DIHE)=2012.575 E(IMPR)=55.719 E(VDW )=1395.512 E(ELEC)=-19315.866 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=42.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15107.538 grad(E)=0.477 E(BOND)=493.348 E(ANGL)=205.758 | | E(DIHE)=2012.495 E(IMPR)=55.776 E(VDW )=1395.987 E(ELEC)=-19316.793 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=42.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-15107.539 grad(E)=0.459 E(BOND)=493.344 E(ANGL)=205.753 | | E(DIHE)=2012.498 E(IMPR)=55.767 E(VDW )=1395.970 E(ELEC)=-19316.760 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=42.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15107.899 grad(E)=0.359 E(BOND)=493.479 E(ANGL)=205.985 | | E(DIHE)=2012.444 E(IMPR)=55.822 E(VDW )=1396.273 E(ELEC)=-19317.823 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=42.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-15107.906 grad(E)=0.411 E(BOND)=493.516 E(ANGL)=206.033 | | E(DIHE)=2012.436 E(IMPR)=55.856 E(VDW )=1396.325 E(ELEC)=-19317.997 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=42.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-15108.272 grad(E)=0.356 E(BOND)=493.540 E(ANGL)=206.066 | | E(DIHE)=2012.428 E(IMPR)=55.945 E(VDW )=1396.565 E(ELEC)=-19318.678 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=42.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15108.295 grad(E)=0.450 E(BOND)=493.580 E(ANGL)=206.097 | | E(DIHE)=2012.427 E(IMPR)=56.007 E(VDW )=1396.644 E(ELEC)=-19318.895 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=42.558 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15108.399 grad(E)=0.856 E(BOND)=493.188 E(ANGL)=205.998 | | E(DIHE)=2012.505 E(IMPR)=56.285 E(VDW )=1396.897 E(ELEC)=-19319.082 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=42.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-15108.519 grad(E)=0.456 E(BOND)=493.329 E(ANGL)=206.024 | | E(DIHE)=2012.471 E(IMPR)=56.049 E(VDW )=1396.788 E(ELEC)=-19319.005 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=42.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15108.823 grad(E)=0.301 E(BOND)=492.886 E(ANGL)=205.975 | | E(DIHE)=2012.492 E(IMPR)=56.000 E(VDW )=1396.876 E(ELEC)=-19318.892 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=42.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-15108.866 grad(E)=0.391 E(BOND)=492.686 E(ANGL)=205.974 | | E(DIHE)=2012.505 E(IMPR)=56.019 E(VDW )=1396.927 E(ELEC)=-19318.830 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=42.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-15109.188 grad(E)=0.338 E(BOND)=492.487 E(ANGL)=205.940 | | E(DIHE)=2012.545 E(IMPR)=56.020 E(VDW )=1396.960 E(ELEC)=-19319.001 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=42.538 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15109.211 grad(E)=0.435 E(BOND)=492.445 E(ANGL)=205.945 | | E(DIHE)=2012.560 E(IMPR)=56.058 E(VDW )=1396.973 E(ELEC)=-19319.059 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=42.538 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15109.428 grad(E)=0.580 E(BOND)=492.578 E(ANGL)=206.182 | | E(DIHE)=2012.493 E(IMPR)=56.197 E(VDW )=1397.040 E(ELEC)=-19319.790 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=42.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-15109.462 grad(E)=0.408 E(BOND)=492.524 E(ANGL)=206.106 | | E(DIHE)=2012.510 E(IMPR)=56.101 E(VDW )=1397.020 E(ELEC)=-19319.593 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=42.547 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15109.743 grad(E)=0.303 E(BOND)=492.606 E(ANGL)=206.263 | | E(DIHE)=2012.577 E(IMPR)=56.036 E(VDW )=1397.096 E(ELEC)=-19320.197 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=42.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-15109.763 grad(E)=0.384 E(BOND)=492.658 E(ANGL)=206.334 | | E(DIHE)=2012.601 E(IMPR)=56.049 E(VDW )=1397.124 E(ELEC)=-19320.408 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=42.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-15110.052 grad(E)=0.359 E(BOND)=492.698 E(ANGL)=206.321 | | E(DIHE)=2012.543 E(IMPR)=56.096 E(VDW )=1397.233 E(ELEC)=-19320.834 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=42.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15110.055 grad(E)=0.394 E(BOND)=492.710 E(ANGL)=206.325 | | E(DIHE)=2012.537 E(IMPR)=56.114 E(VDW )=1397.245 E(ELEC)=-19320.878 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=42.606 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15110.289 grad(E)=0.557 E(BOND)=492.898 E(ANGL)=206.193 | | E(DIHE)=2012.519 E(IMPR)=56.054 E(VDW )=1397.393 E(ELEC)=-19321.261 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-15110.298 grad(E)=0.461 E(BOND)=492.856 E(ANGL)=206.208 | | E(DIHE)=2012.521 E(IMPR)=56.037 E(VDW )=1397.368 E(ELEC)=-19321.198 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=42.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15110.543 grad(E)=0.369 E(BOND)=493.177 E(ANGL)=206.098 | | E(DIHE)=2012.455 E(IMPR)=55.980 E(VDW )=1397.485 E(ELEC)=-19321.683 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=42.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15110.543 grad(E)=0.370 E(BOND)=493.179 E(ANGL)=206.097 | | E(DIHE)=2012.455 E(IMPR)=55.981 E(VDW )=1397.485 E(ELEC)=-19321.685 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=42.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15110.789 grad(E)=0.261 E(BOND)=493.351 E(ANGL)=205.970 | | E(DIHE)=2012.453 E(IMPR)=55.954 E(VDW )=1397.568 E(ELEC)=-19322.076 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=42.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-15110.889 grad(E)=0.364 E(BOND)=493.627 E(ANGL)=205.866 | | E(DIHE)=2012.454 E(IMPR)=55.975 E(VDW )=1397.669 E(ELEC)=-19322.530 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=42.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-15111.093 grad(E)=0.635 E(BOND)=493.739 E(ANGL)=205.710 | | E(DIHE)=2012.397 E(IMPR)=56.081 E(VDW )=1397.893 E(ELEC)=-19323.018 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=42.848 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15111.130 grad(E)=0.444 E(BOND)=493.684 E(ANGL)=205.739 | | E(DIHE)=2012.412 E(IMPR)=55.999 E(VDW )=1397.829 E(ELEC)=-19322.881 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=42.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15111.334 grad(E)=0.413 E(BOND)=493.663 E(ANGL)=205.732 | | E(DIHE)=2012.374 E(IMPR)=55.977 E(VDW )=1397.947 E(ELEC)=-19323.143 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=42.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15111.339 grad(E)=0.354 E(BOND)=493.659 E(ANGL)=205.728 | | E(DIHE)=2012.379 E(IMPR)=55.961 E(VDW )=1397.930 E(ELEC)=-19323.108 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=42.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15111.537 grad(E)=0.261 E(BOND)=493.491 E(ANGL)=205.794 | | E(DIHE)=2012.318 E(IMPR)=55.964 E(VDW )=1397.942 E(ELEC)=-19323.177 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=42.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-15111.592 grad(E)=0.379 E(BOND)=493.379 E(ANGL)=205.871 | | E(DIHE)=2012.266 E(IMPR)=56.024 E(VDW )=1397.955 E(ELEC)=-19323.237 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=42.862 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15111.782 grad(E)=0.459 E(BOND)=493.059 E(ANGL)=205.987 | | E(DIHE)=2012.344 E(IMPR)=56.006 E(VDW )=1397.930 E(ELEC)=-19323.241 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=42.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-15111.795 grad(E)=0.359 E(BOND)=493.112 E(ANGL)=205.957 | | E(DIHE)=2012.328 E(IMPR)=55.978 E(VDW )=1397.934 E(ELEC)=-19323.240 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=42.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15112.008 grad(E)=0.301 E(BOND)=492.923 E(ANGL)=205.945 | | E(DIHE)=2012.379 E(IMPR)=56.013 E(VDW )=1397.862 E(ELEC)=-19323.211 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=42.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15112.014 grad(E)=0.355 E(BOND)=492.893 E(ANGL)=205.949 | | E(DIHE)=2012.389 E(IMPR)=56.040 E(VDW )=1397.848 E(ELEC)=-19323.205 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=42.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-15112.269 grad(E)=0.284 E(BOND)=492.824 E(ANGL)=205.877 | | E(DIHE)=2012.450 E(IMPR)=56.055 E(VDW )=1397.694 E(ELEC)=-19323.212 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=42.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15112.278 grad(E)=0.338 E(BOND)=492.823 E(ANGL)=205.871 | | E(DIHE)=2012.464 E(IMPR)=56.080 E(VDW )=1397.660 E(ELEC)=-19323.213 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=42.765 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15112.545 grad(E)=0.312 E(BOND)=492.819 E(ANGL)=205.731 | | E(DIHE)=2012.382 E(IMPR)=55.989 E(VDW )=1397.531 E(ELEC)=-19323.036 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=42.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-15112.549 grad(E)=0.353 E(BOND)=492.830 E(ANGL)=205.718 | | E(DIHE)=2012.370 E(IMPR)=55.989 E(VDW )=1397.513 E(ELEC)=-19323.011 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=42.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-15112.694 grad(E)=0.617 E(BOND)=492.978 E(ANGL)=205.842 | | E(DIHE)=2012.389 E(IMPR)=55.967 E(VDW )=1397.363 E(ELEC)=-19323.208 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=42.678 | | E(COUP)=0.000 E(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 =-15112.734 grad(E)=0.406 E(BOND)=492.915 E(ANGL)=205.792 | | E(DIHE)=2012.382 E(IMPR)=55.918 E(VDW )=1397.410 E(ELEC)=-19323.146 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=42.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15112.935 grad(E)=0.312 E(BOND)=493.088 E(ANGL)=205.964 | | E(DIHE)=2012.396 E(IMPR)=55.878 E(VDW )=1397.311 E(ELEC)=-19323.522 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=42.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15112.936 grad(E)=0.338 E(BOND)=493.109 E(ANGL)=205.983 | | E(DIHE)=2012.397 E(IMPR)=55.884 E(VDW )=1397.302 E(ELEC)=-19323.557 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=42.667 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.483 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.213 E(NOE)= 2.277 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.693 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.273 E(NOE)= 3.714 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.255 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.295 E(NOE)= 4.344 ========== spectrum 1 restraint 1032 ========== set-i-atoms 32 LYS HN set-j-atoms 32 LYS HE1 R= 5.738 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.238 E(NOE)= 2.842 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.486 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.093 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.193 E(NOE)= 1.860 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.353 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.296 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.420 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.150 E(NOE)= 1.121 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.824 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.144 E(NOE)= 1.030 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.697 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.127 E(NOE)= 0.808 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.483 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.213 E(NOE)= 2.277 ========== spectrum 1 restraint 177 ========== set-i-atoms 52 ASP HB1 set-j-atoms 53 GLY HN R= 3.364 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.627 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 225 ========== set-i-atoms 68 LEU HN set-j-atoms 68 LEU HG R= 3.237 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.542 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.494 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 397 ========== set-i-atoms 50 LEU HG set-j-atoms 73 VAL HA R= 4.489 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 749 ========== set-i-atoms 45 SER HB1 set-j-atoms 46 MET HN R= 4.204 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.693 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.273 E(NOE)= 3.714 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.206 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.186 E(NOE)= 1.727 ========== spectrum 1 restraint 771 ========== set-i-atoms 82 VAL HN set-j-atoms 82 VAL HB R= 3.282 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.255 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.295 E(NOE)= 4.344 ========== spectrum 1 restraint 836 ========== set-i-atoms 41 THR HB set-j-atoms 42 THR HN R= 3.347 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 837 ========== set-i-atoms 10 THR HB set-j-atoms 11 THR HN R= 2.987 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 894 ========== set-i-atoms 35 LEU HN set-j-atoms 35 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 939 ========== set-i-atoms 48 ILE HB set-j-atoms 61 LEU HN R= 4.933 NOE= 0.00 (- 0.00/+ 4.82) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 1032 ========== set-i-atoms 32 LYS HN set-j-atoms 32 LYS HE1 R= 5.738 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.238 E(NOE)= 2.842 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 24 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 24 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.221965E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.687 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.687217 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 7 C | 8 N ) 1.278 1.329 -0.051 0.640 250.000 ( 10 C | 11 N ) 1.272 1.329 -0.057 0.804 250.000 ( 11 C | 12 N ) 1.279 1.329 -0.050 0.635 250.000 ( 32 CA | 32 CB ) 1.472 1.530 -0.058 0.842 250.000 ( 32 CB | 32 CG ) 1.470 1.520 -0.050 0.626 250.000 ( 32 C | 32 O ) 1.175 1.231 -0.056 0.795 250.000 ( 62 CA | 62 CB ) 1.594 1.540 0.054 0.732 250.000 ( 79 C | 80 N ) 1.271 1.329 -0.058 0.846 250.000 ( 83 N | 83 CA ) 1.382 1.458 -0.076 1.446 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.193380E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 105.849 111.140 -5.291 2.132 250.000 ( 10 HB | 10 CB | 10 OG1 ) 115.861 108.693 7.168 0.782 50.000 ( 11 HB | 11 CB | 11 OG1 ) 115.520 108.693 6.827 0.710 50.000 ( 32 CD | 32 CE | 32 HE1 ) 99.287 108.724 -9.437 1.356 50.000 ( 32 CE | 32 NZ | 32 HZ3 ) 117.886 109.469 8.417 1.079 50.000 ( 34 HN | 34 N | 34 CA ) 113.820 119.237 -5.417 0.447 50.000 ( 34 CA | 34 CB | 34 HB1 ) 114.427 109.283 5.144 0.403 50.000 ( 34 CA | 34 CB | 34 HB2 ) 102.952 109.283 -6.331 0.611 50.000 ( 45 HN | 45 N | 45 CA ) 113.870 119.237 -5.367 0.439 50.000 ( 52 HN | 52 N | 52 CA ) 111.297 119.237 -7.939 0.960 50.000 ( 52 CA | 52 CB | 52 HB2 ) 98.791 109.283 -10.492 1.677 50.000 ( 51 C | 52 N | 52 HN ) 125.424 119.249 6.175 0.581 50.000 ( 58 CB | 58 CG | 58 CD ) 117.462 111.312 6.150 2.880 250.000 ( 61 HA | 61 CA | 61 C ) 103.919 108.991 -5.073 0.392 50.000 ( 62 N | 62 CA | 62 HA ) 101.679 108.051 -6.372 0.618 50.000 ( 62 HA | 62 CA | 62 C ) 103.056 108.991 -5.936 0.537 50.000 ( 61 C | 62 N | 62 CA ) 128.390 121.654 6.736 3.455 250.000 ( 61 C | 62 N | 62 HN ) 108.078 119.249 -11.171 1.901 50.000 ( 64 N | 64 CA | 64 HA1 ) 114.987 108.851 6.136 0.573 50.000 ( 78 HH11| 78 NH1 | 78 HH12) 114.394 120.002 -5.607 0.479 50.000 ( 80 CD2 | 80 NE2 | 80 HE2 ) 117.988 125.505 -7.517 0.861 50.000 ( 83 HN | 83 N | 83 CA ) 113.568 119.237 -5.669 0.489 50.000 ( 82 C | 83 N | 83 HN ) 124.506 119.249 5.257 0.421 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.209 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.20850 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.364 180.000 5.636 0.968 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 172.671 180.000 7.329 1.636 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -171.743 180.000 -8.257 2.077 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -173.212 180.000 -6.788 1.404 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.589 180.000 5.411 0.892 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.899 180.000 6.101 1.134 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.442 180.000 -5.558 0.941 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 170.441 180.000 9.559 2.783 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -172.337 180.000 -7.663 1.789 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) 173.109 180.000 6.891 1.446 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.280 180.000 -5.720 0.997 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.881 180.000 -7.119 1.544 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 171.919 180.000 8.081 1.989 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 174.815 180.000 5.185 0.819 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.260 180.000 -7.740 1.825 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.073 180.000 8.927 2.427 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.459 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45905 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4028 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4028 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 147691 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3287.221 grad(E)=2.994 E(BOND)=54.487 E(ANGL)=170.583 | | E(DIHE)=402.479 E(IMPR)=55.884 E(VDW )=-364.239 E(ELEC)=-3652.362 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=42.667 | | 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 | ------------------------------------------------------------------------------- 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 4028 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_6.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= 4028 current= 0 HEAP: maximum use= 2160289 current use= 822672 X-PLOR: total CPU time= 750.5900 s X-PLOR: entry time at 18:08:48 3-Mar-04 X-PLOR: exit time at 18:21:19 3-Mar-04