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: 11-Sep-04 01:13:45 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/volkman/at3g51030/9valid/c79a/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:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_6.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -725.506 COOR>REMARK E-NOE_restraints: 44.8346 COOR>REMARK E-CDIH_restraints: 2.51023 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.482505E-02 COOR>REMARK RMS-CDIH_restraints: 0.471931 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 3 22 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: 9-Sep-04 22:25:15 created by user: COOR>ATOM 1 HA MET 1 2.755 -0.836 -1.236 1.00 0.00 COOR>ATOM 2 CB MET 1 1.107 -0.153 -2.422 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 21:02:09 $ 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.008000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.639000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.937000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.529000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 61.289000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.348000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2083(MAXA= 36000) NBOND= 2067(MAXB= 36000) NTHETA= 3649(MAXT= 36000) NGRP= 169(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2092(MAXA= 36000) NBOND= 2073(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 172(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2119(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 181(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2767(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2119(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 181(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2767(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2134(MAXA= 36000) NBOND= 2101(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 186(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2782(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2227(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2440(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3088(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3340(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3340(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3361(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2884(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3532(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3106(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 4216(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 4216(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 4216(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3196(MAXA= 36000) NBOND= 2809(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3241(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3880(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3232(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3880(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3403(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3508(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4156(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3559(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 4357(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 4173(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 4389(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 4173(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 4389(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4441(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4117(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 4543(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 4390(MAXT= 36000) NGRP= 910(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4954(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4606(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4451(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4540(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5188(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4540(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5188(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4645(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5293(MAXA= 36000) NBOND= 4207(MAXB= 36000) NTHETA= 4719(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4750(MAXA= 36000) NBOND= 3845(MAXB= 36000) NTHETA= 4538(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5398(MAXA= 36000) NBOND= 4277(MAXB= 36000) NTHETA= 4754(MAXT= 36000) NGRP= 1274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5488(MAXA= 36000) NBOND= 4337(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4975(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4613(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5623(MAXA= 36000) NBOND= 4427(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4975(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4613(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5623(MAXA= 36000) NBOND= 4427(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4975(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4613(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5623(MAXA= 36000) NBOND= 4427(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5134(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4666(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5263(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5911(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 4925(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5263(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5911(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 4925(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5263(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4709(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5911(MAXA= 36000) NBOND= 4619(MAXB= 36000) NTHETA= 4925(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5920(MAXA= 36000) NBOND= 4625(MAXB= 36000) NTHETA= 4928(MAXT= 36000) NGRP= 1448(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5275(MAXA= 36000) NBOND= 4195(MAXB= 36000) NTHETA= 4713(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5923(MAXA= 36000) NBOND= 4627(MAXB= 36000) NTHETA= 4929(MAXT= 36000) NGRP= 1449(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5476(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4780(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6124(MAXA= 36000) NBOND= 4761(MAXB= 36000) NTHETA= 4996(MAXT= 36000) NGRP= 1516(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5587(MAXA= 36000) NBOND= 4403(MAXB= 36000) NTHETA= 4817(MAXT= 36000) NGRP= 1337(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6235(MAXA= 36000) NBOND= 4835(MAXB= 36000) NTHETA= 5033(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5587(MAXA= 36000) NBOND= 4403(MAXB= 36000) NTHETA= 4817(MAXT= 36000) NGRP= 1337(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6235(MAXA= 36000) NBOND= 4835(MAXB= 36000) NTHETA= 5033(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5587(MAXA= 36000) NBOND= 4403(MAXB= 36000) NTHETA= 4817(MAXT= 36000) NGRP= 1337(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6235(MAXA= 36000) NBOND= 4835(MAXB= 36000) NTHETA= 5033(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5602(MAXA= 36000) NBOND= 4413(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6250(MAXA= 36000) NBOND= 4845(MAXB= 36000) NTHETA= 5038(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4525(MAXB= 36000) NTHETA= 4878(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6418(MAXA= 36000) NBOND= 4957(MAXB= 36000) NTHETA= 5094(MAXT= 36000) NGRP= 1614(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5896(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 4920(MAXT= 36000) NGRP= 1440(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 1656(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5896(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 4920(MAXT= 36000) NGRP= 1440(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 1656(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5896(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 4920(MAXT= 36000) NGRP= 1440(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 1656(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5896(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 4920(MAXT= 36000) NGRP= 1440(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 1656(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4641(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5073(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4645(MAXB= 36000) NTHETA= 4938(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5950 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/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5950 SELRPN: 3 atoms have been selected out of 5950 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 6 atoms have been selected out of 5950 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 2 atoms have been selected out of 5950 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5950 SELRPN: 1 atoms have been selected out of 5950 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/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5950 SELRPN: 1960 atoms have been selected out of 5950 SELRPN: 1960 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5950 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11970 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 568462 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11582.131 grad(E)=13.940 E(BOND)=141.470 E(ANGL)=95.802 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1141.365 E(ELEC)=-13975.127 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11672.193 grad(E)=12.822 E(BOND)=145.445 E(ANGL)=101.655 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1132.879 E(ELEC)=-14066.530 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11834.859 grad(E)=12.141 E(BOND)=244.500 E(ANGL)=244.732 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1100.024 E(ELEC)=-14438.472 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12019.302 grad(E)=11.127 E(BOND)=381.461 E(ANGL)=159.924 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1074.885 E(ELEC)=-14649.931 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12101.806 grad(E)=11.427 E(BOND)=644.413 E(ANGL)=106.195 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1046.579 E(ELEC)=-14913.352 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12362.162 grad(E)=11.066 E(BOND)=690.589 E(ANGL)=109.132 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1046.534 E(ELEC)=-15222.776 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12526.472 grad(E)=12.672 E(BOND)=1027.023 E(ANGL)=133.834 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1062.766 E(ELEC)=-15764.453 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12933.297 grad(E)=15.128 E(BOND)=869.074 E(ANGL)=204.903 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1105.091 E(ELEC)=-16126.722 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12934.401 grad(E)=14.732 E(BOND)=869.326 E(ANGL)=189.757 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1101.446 E(ELEC)=-16109.288 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13376.145 grad(E)=13.086 E(BOND)=825.437 E(ANGL)=181.976 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1132.156 E(ELEC)=-16530.073 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13376.507 grad(E)=12.953 E(BOND)=822.531 E(ANGL)=174.956 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1130.497 E(ELEC)=-16518.849 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13549.433 grad(E)=11.827 E(BOND)=548.758 E(ANGL)=152.580 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1110.838 E(ELEC)=-16375.967 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13559.400 grad(E)=11.113 E(BOND)=585.778 E(ANGL)=129.704 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1113.956 E(ELEC)=-16403.197 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13636.506 grad(E)=10.658 E(BOND)=489.516 E(ANGL)=110.303 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1110.801 E(ELEC)=-16361.485 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13655.674 grad(E)=11.007 E(BOND)=433.741 E(ANGL)=115.414 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1108.745 E(ELEC)=-16327.933 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13722.827 grad(E)=11.288 E(BOND)=359.728 E(ANGL)=201.916 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1092.631 E(ELEC)=-16391.461 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13725.888 grad(E)=10.953 E(BOND)=369.763 E(ANGL)=175.348 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1095.127 E(ELEC)=-16380.484 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13829.274 grad(E)=10.819 E(BOND)=322.051 E(ANGL)=172.253 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1088.950 E(ELEC)=-16426.887 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13930.995 grad(E)=11.796 E(BOND)=326.861 E(ANGL)=177.839 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1085.503 E(ELEC)=-16535.555 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14154.357 grad(E)=12.241 E(BOND)=472.584 E(ANGL)=146.984 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1063.211 E(ELEC)=-16851.494 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14156.321 grad(E)=12.526 E(BOND)=496.252 E(ANGL)=154.470 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1062.533 E(ELEC)=-16883.934 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568716 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14284.514 grad(E)=11.623 E(BOND)=834.174 E(ANGL)=141.155 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1028.655 E(ELEC)=-17302.857 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14315.467 grad(E)=10.742 E(BOND)=696.446 E(ANGL)=113.045 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1036.288 E(ELEC)=-17175.605 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14364.870 grad(E)=10.538 E(BOND)=631.984 E(ANGL)=112.973 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1032.542 E(ELEC)=-17156.727 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14395.072 grad(E)=10.887 E(BOND)=566.807 E(ANGL)=123.398 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1027.200 E(ELEC)=-17126.836 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14454.893 grad(E)=11.484 E(BOND)=480.381 E(ANGL)=160.291 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1036.787 E(ELEC)=-17146.710 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14459.413 grad(E)=11.015 E(BOND)=494.247 E(ANGL)=140.225 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1034.273 E(ELEC)=-17142.517 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14549.340 grad(E)=10.928 E(BOND)=451.867 E(ANGL)=151.557 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1059.697 E(ELEC)=-17226.820 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14565.036 grad(E)=11.329 E(BOND)=450.901 E(ANGL)=171.161 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1081.971 E(ELEC)=-17283.428 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14606.867 grad(E)=11.914 E(BOND)=429.515 E(ANGL)=153.935 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1104.127 E(ELEC)=-17308.802 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14629.703 grad(E)=10.747 E(BOND)=431.935 E(ANGL)=128.140 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1095.045 E(ELEC)=-17299.182 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14684.456 grad(E)=10.551 E(BOND)=446.501 E(ANGL)=121.900 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1102.181 E(ELEC)=-17369.397 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14763.612 grad(E)=11.210 E(BOND)=580.710 E(ANGL)=139.732 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1138.999 E(ELEC)=-17637.411 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-14772.643 grad(E)=12.700 E(BOND)=818.150 E(ANGL)=196.351 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1221.093 E(ELEC)=-18022.597 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-14836.238 grad(E)=10.946 E(BOND)=673.720 E(ANGL)=134.145 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1174.769 E(ELEC)=-17833.230 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14927.171 grad(E)=10.660 E(BOND)=568.931 E(ANGL)=115.842 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1200.028 E(ELEC)=-17826.330 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-14948.981 grad(E)=11.161 E(BOND)=515.119 E(ANGL)=120.540 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1222.014 E(ELEC)=-17821.013 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569378 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-15003.093 grad(E)=11.665 E(BOND)=456.015 E(ANGL)=188.138 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1259.070 E(ELEC)=-17920.675 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-15025.293 grad(E)=10.814 E(BOND)=461.409 E(ANGL)=140.303 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1245.052 E(ELEC)=-17886.414 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-15077.945 grad(E)=10.598 E(BOND)=393.550 E(ANGL)=139.586 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1216.375 E(ELEC)=-17841.814 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | 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 | ------------------------------------------------------------------------------- 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 5950 X-PLOR> vector do (refx=x) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 569316 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 =-15077.945 grad(E)=10.598 E(BOND)=393.550 E(ANGL)=139.586 | | E(DIHE)=966.778 E(IMPR)=0.235 E(VDW )=1216.375 E(ELEC)=-17841.814 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15076.562 grad(E)=10.268 E(BOND)=386.965 E(ANGL)=138.772 | | E(DIHE)=966.709 E(IMPR)=12.086 E(VDW )=1214.712 E(ELEC)=-17843.008 | | E(HARM)=0.001 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=44.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15080.301 grad(E)=10.541 E(BOND)=392.063 E(ANGL)=139.402 | | E(DIHE)=966.763 E(IMPR)=0.235 E(VDW )=1216.003 E(ELEC)=-17842.080 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.377 grad(E)=10.441 E(BOND)=389.497 E(ANGL)=139.085 | | E(DIHE)=966.736 E(IMPR)=0.235 E(VDW )=1215.357 E(ELEC)=-17842.544 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15074.572 grad(E)=10.318 E(BOND)=388.227 E(ANGL)=138.928 | | E(DIHE)=966.723 E(IMPR)=12.063 E(VDW )=1215.034 E(ELEC)=-17842.776 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=44.749 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.464 grad(E)=10.439 E(BOND)=389.443 E(ANGL)=139.079 | | E(DIHE)=966.735 E(IMPR)=0.235 E(VDW )=1215.343 E(ELEC)=-17842.554 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15073.617 grad(E)=10.341 E(BOND)=388.834 E(ANGL)=139.003 | | E(DIHE)=966.729 E(IMPR)=12.051 E(VDW )=1215.189 E(ELEC)=-17842.665 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=44.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.484 grad(E)=10.438 E(BOND)=389.430 E(ANGL)=139.077 | | E(DIHE)=966.735 E(IMPR)=0.235 E(VDW )=1215.340 E(ELEC)=-17842.556 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15073.148 grad(E)=10.353 E(BOND)=389.132 E(ANGL)=139.040 | | E(DIHE)=966.732 E(IMPR)=12.046 E(VDW )=1215.265 E(ELEC)=-17842.611 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=44.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.489 grad(E)=10.438 E(BOND)=389.427 E(ANGL)=139.077 | | E(DIHE)=966.735 E(IMPR)=0.235 E(VDW )=1215.339 E(ELEC)=-17842.557 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.915 grad(E)=10.359 E(BOND)=389.280 E(ANGL)=139.058 | | E(DIHE)=966.734 E(IMPR)=12.043 E(VDW )=1215.302 E(ELEC)=-17842.584 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.490 grad(E)=10.438 E(BOND)=389.427 E(ANGL)=139.077 | | E(DIHE)=966.735 E(IMPR)=0.235 E(VDW )=1215.339 E(ELEC)=-17842.557 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.607 grad(E)=10.435 E(BOND)=389.353 E(ANGL)=139.067 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.321 E(ELEC)=-17842.570 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.858 grad(E)=10.360 E(BOND)=389.316 E(ANGL)=139.063 | | E(DIHE)=966.734 E(IMPR)=12.043 E(VDW )=1215.311 E(ELEC)=-17842.577 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.607 grad(E)=10.435 E(BOND)=389.353 E(ANGL)=139.067 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.321 E(ELEC)=-17842.570 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.636 grad(E)=10.435 E(BOND)=389.335 E(ANGL)=139.065 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.316 E(ELEC)=-17842.574 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.843 grad(E)=10.360 E(BOND)=389.325 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.636 grad(E)=10.435 E(BOND)=389.335 E(ANGL)=139.065 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.316 E(ELEC)=-17842.574 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.644 grad(E)=10.434 E(BOND)=389.330 E(ANGL)=139.065 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.574 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.840 grad(E)=10.361 E(BOND)=389.328 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.644 grad(E)=10.434 E(BOND)=389.330 E(ANGL)=139.065 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.574 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.644 grad(E)=10.434 E(BOND)=389.330 E(ANGL)=139.065 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.574 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.644 grad(E)=10.434 E(BOND)=389.330 E(ANGL)=139.065 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.574 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.645 grad(E)=10.434 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15083.023 grad(E)=10.107 E(BOND)=382.912 E(ANGL)=138.266 | | E(DIHE)=966.664 E(IMPR)=12.165 E(VDW )=1213.643 E(ELEC)=-17843.780 | | E(HARM)=0.001 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=44.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15075.081 grad(E)=10.306 E(BOND)=387.911 E(ANGL)=138.888 | | E(DIHE)=966.719 E(IMPR)=12.069 E(VDW )=1214.950 E(ELEC)=-17842.838 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=44.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.946 grad(E)=10.359 E(BOND)=389.260 E(ANGL)=139.056 | | E(DIHE)=966.733 E(IMPR)=12.044 E(VDW )=1215.297 E(ELEC)=-17842.587 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.314 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15072.838 grad(E)=10.361 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=12.042 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.18644 22.10342 36.16031 velocity [A/ps] : 0.00588 -0.01159 0.00796 ang. mom. [amu A/ps] : -52952.59225-184169.91175 68916.04518 kin. ener. [Kcal/mol] : 0.08252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.18644 22.10342 36.16031 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)=-13321.707 E(kin)=1762.938 temperature=99.401 | | Etotal =-15084.646 grad(E)=10.435 E(BOND)=389.329 E(ANGL)=139.064 | | E(DIHE)=966.734 E(IMPR)=0.235 E(VDW )=1215.315 E(ELEC)=-17842.575 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12974.554 E(kin)=1753.662 temperature=98.878 | | Etotal =-14728.216 grad(E)=14.812 E(BOND)=818.975 E(ANGL)=534.366 | | E(DIHE)=923.895 E(IMPR)=61.095 E(VDW )=830.467 E(ELEC)=-18717.245 | | E(HARM)=787.401 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=24.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12981.545 E(kin)=1723.733 temperature=97.190 | | Etotal =-14705.278 grad(E)=14.014 E(BOND)=718.551 E(ANGL)=440.520 | | E(DIHE)=936.498 E(IMPR)=46.879 E(VDW )=840.056 E(ELEC)=-18377.273 | | E(HARM)=665.019 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=18.434 | | 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)=133.347 E(kin)=133.052 temperature=7.502 | | Etotal =124.837 grad(E)=1.448 E(BOND)=102.614 E(ANGL)=90.122 | | E(DIHE)=11.579 E(IMPR)=14.730 E(VDW )=125.427 E(ELEC)=226.176 | | E(HARM)=307.166 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=10.288 | | 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 569649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13370.805 E(kin)=1818.738 temperature=102.547 | | Etotal =-15189.543 grad(E)=14.109 E(BOND)=786.145 E(ANGL)=519.186 | | E(DIHE)=907.046 E(IMPR)=75.250 E(VDW )=843.365 E(ELEC)=-19120.511 | | E(HARM)=779.996 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=15.245 | | 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)=-13173.196 E(kin)=1841.285 temperature=103.818 | | Etotal =-15014.481 grad(E)=13.713 E(BOND)=733.316 E(ANGL)=511.196 | | E(DIHE)=913.686 E(IMPR)=74.043 E(VDW )=847.029 E(ELEC)=-18947.928 | | E(HARM)=825.194 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=23.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.168 E(kin)=74.723 temperature=4.213 | | Etotal =128.115 grad(E)=0.985 E(BOND)=95.222 E(ANGL)=42.527 | | E(DIHE)=6.245 E(IMPR)=3.129 E(VDW )=10.295 E(ELEC)=106.042 | | E(HARM)=25.188 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=2.698 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13077.370 E(kin)=1782.509 temperature=100.504 | | Etotal =-14859.879 grad(E)=13.863 E(BOND)=725.934 E(ANGL)=475.858 | | E(DIHE)=925.092 E(IMPR)=60.461 E(VDW )=843.543 E(ELEC)=-18662.600 | | E(HARM)=745.107 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=20.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.324 E(kin)=122.873 temperature=6.928 | | Etotal =199.751 grad(E)=1.247 E(BOND)=99.262 E(ANGL)=78.829 | | E(DIHE)=14.719 E(IMPR)=17.258 E(VDW )=89.057 E(ELEC)=335.577 | | E(HARM)=232.179 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=7.919 | | 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 569045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13425.059 E(kin)=1818.403 temperature=102.528 | | Etotal =-15243.461 grad(E)=12.936 E(BOND)=642.134 E(ANGL)=450.299 | | E(DIHE)=914.366 E(IMPR)=64.281 E(VDW )=822.273 E(ELEC)=-18934.896 | | E(HARM)=778.762 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=15.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13418.750 E(kin)=1782.249 temperature=100.489 | | Etotal =-15201.000 grad(E)=13.223 E(BOND)=703.468 E(ANGL)=477.279 | | E(DIHE)=906.598 E(IMPR)=69.468 E(VDW )=853.071 E(ELEC)=-18965.414 | | E(HARM)=731.420 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=18.646 | | 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)=15.387 E(kin)=64.848 temperature=3.656 | | Etotal =61.880 grad(E)=0.898 E(BOND)=94.072 E(ANGL)=31.436 | | E(DIHE)=4.065 E(IMPR)=3.267 E(VDW )=22.488 E(ELEC)=72.963 | | E(HARM)=28.954 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=3.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13191.164 E(kin)=1782.422 temperature=100.499 | | Etotal =-14973.586 grad(E)=13.650 E(BOND)=718.445 E(ANGL)=476.332 | | E(DIHE)=918.927 E(IMPR)=63.463 E(VDW )=846.719 E(ELEC)=-18763.538 | | E(HARM)=740.545 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=20.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.582 E(kin)=107.084 temperature=6.038 | | Etotal =231.808 grad(E)=1.182 E(BOND)=98.136 E(ANGL)=66.877 | | E(DIHE)=15.031 E(IMPR)=14.838 E(VDW )=74.001 E(ELEC)=311.811 | | E(HARM)=190.418 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13464.274 E(kin)=1719.154 temperature=96.932 | | Etotal =-15183.428 grad(E)=13.171 E(BOND)=636.293 E(ANGL)=458.941 | | E(DIHE)=926.883 E(IMPR)=55.584 E(VDW )=803.389 E(ELEC)=-18801.624 | | E(HARM)=712.747 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=18.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13448.547 E(kin)=1778.219 temperature=100.262 | | Etotal =-15226.766 grad(E)=13.167 E(BOND)=678.474 E(ANGL)=456.889 | | E(DIHE)=921.449 E(IMPR)=58.464 E(VDW )=821.374 E(ELEC)=-18924.762 | | E(HARM)=739.855 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=16.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.273 E(kin)=47.170 temperature=2.660 | | Etotal =45.100 grad(E)=0.628 E(BOND)=87.273 E(ANGL)=19.451 | | E(DIHE)=5.528 E(IMPR)=3.934 E(VDW )=14.643 E(ELEC)=79.884 | | E(HARM)=38.771 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=0.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13255.510 E(kin)=1781.372 temperature=100.440 | | Etotal =-15036.881 grad(E)=13.529 E(BOND)=708.453 E(ANGL)=471.471 | | E(DIHE)=919.557 E(IMPR)=62.213 E(VDW )=840.382 E(ELEC)=-18803.844 | | E(HARM)=740.372 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=19.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.375 E(kin)=95.707 temperature=5.396 | | Etotal =229.845 grad(E)=1.091 E(BOND)=97.091 E(ANGL)=59.328 | | E(DIHE)=13.352 E(IMPR)=13.178 E(VDW )=65.431 E(ELEC)=281.760 | | E(HARM)=166.043 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=6.083 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17991 22.10721 36.16191 velocity [A/ps] : -0.02381 -0.01360 -0.00202 ang. mom. [amu A/ps] :-135060.75537 40086.78348 -72068.28783 kin. ener. [Kcal/mol] : 0.26872 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17991 22.10721 36.16191 velocity [A/ps] : 0.01853 0.00354 -0.00789 ang. mom. [amu A/ps] : 256803.85453 -63552.29358-115149.39969 kin. ener. [Kcal/mol] : 0.14860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17991 22.10721 36.16191 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)=-12312.814 E(kin)=3583.361 temperature=202.042 | | Etotal =-15896.175 grad(E)=13.002 E(BOND)=636.293 E(ANGL)=458.941 | | E(DIHE)=926.883 E(IMPR)=55.584 E(VDW )=803.389 E(ELEC)=-18801.624 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=18.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10133.010 E(kin)=3320.169 temperature=187.203 | | Etotal =-13453.179 grad(E)=22.964 E(BOND)=1464.861 E(ANGL)=978.172 | | E(DIHE)=903.506 E(IMPR)=89.732 E(VDW )=728.446 E(ELEC)=-18865.917 | | E(HARM)=1217.474 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=25.243 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10981.367 E(kin)=3192.426 temperature=180.000 | | Etotal =-14173.793 grad(E)=20.650 E(BOND)=1203.781 E(ANGL)=833.240 | | E(DIHE)=913.472 E(IMPR)=78.419 E(VDW )=795.582 E(ELEC)=-18983.284 | | E(HARM)=955.926 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=699.750 E(kin)=223.110 temperature=12.580 | | Etotal =586.467 grad(E)=2.033 E(BOND)=154.187 E(ANGL)=129.225 | | E(DIHE)=7.539 E(IMPR)=10.227 E(VDW )=32.384 E(ELEC)=112.116 | | E(HARM)=446.279 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10279.097 E(kin)=3483.967 temperature=196.438 | | Etotal =-13763.065 grad(E)=22.975 E(BOND)=1355.348 E(ANGL)=1011.051 | | E(DIHE)=898.991 E(IMPR)=91.865 E(VDW )=852.782 E(ELEC)=-19095.824 | | E(HARM)=1090.063 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=24.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10176.643 E(kin)=3577.295 temperature=201.700 | | Etotal =-13753.938 grad(E)=21.954 E(BOND)=1311.103 E(ANGL)=935.337 | | E(DIHE)=896.256 E(IMPR)=92.083 E(VDW )=768.521 E(ELEC)=-18915.804 | | E(HARM)=1126.021 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=24.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.483 E(kin)=148.602 temperature=8.379 | | Etotal =158.288 grad(E)=1.335 E(BOND)=128.636 E(ANGL)=87.943 | | E(DIHE)=4.302 E(IMPR)=1.744 E(VDW )=44.135 E(ELEC)=119.305 | | E(HARM)=27.339 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=1.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10579.005 E(kin)=3384.861 temperature=190.850 | | Etotal =-13963.866 grad(E)=21.302 E(BOND)=1257.442 E(ANGL)=884.288 | | E(DIHE)=904.864 E(IMPR)=85.251 E(VDW )=782.052 E(ELEC)=-18949.544 | | E(HARM)=1040.973 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=23.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=639.374 E(kin)=270.114 temperature=15.230 | | Etotal =478.089 grad(E)=1.839 E(BOND)=151.789 E(ANGL)=121.748 | | E(DIHE)=10.572 E(IMPR)=10.025 E(VDW )=41.004 E(ELEC)=120.583 | | E(HARM)=327.397 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=1.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10198.260 E(kin)=3597.027 temperature=202.813 | | Etotal =-13795.286 grad(E)=21.301 E(BOND)=1222.676 E(ANGL)=886.222 | | E(DIHE)=910.232 E(IMPR)=81.777 E(VDW )=759.597 E(ELEC)=-18799.400 | | E(HARM)=1111.700 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=25.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10264.805 E(kin)=3536.141 temperature=199.380 | | Etotal =-13800.946 grad(E)=21.765 E(BOND)=1288.138 E(ANGL)=914.871 | | E(DIHE)=900.622 E(IMPR)=86.555 E(VDW )=802.767 E(ELEC)=-18866.798 | | E(HARM)=1036.623 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=27.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.180 E(kin)=127.920 temperature=7.213 | | Etotal =127.911 grad(E)=1.107 E(BOND)=128.082 E(ANGL)=65.934 | | E(DIHE)=4.628 E(IMPR)=2.762 E(VDW )=38.155 E(ELEC)=95.531 | | E(HARM)=43.955 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=3.453 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10474.272 E(kin)=3435.288 temperature=193.694 | | Etotal =-13909.559 grad(E)=21.456 E(BOND)=1267.674 E(ANGL)=894.482 | | E(DIHE)=903.450 E(IMPR)=85.686 E(VDW )=788.957 E(ELEC)=-18921.962 | | E(HARM)=1039.523 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=25.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=542.913 E(kin)=243.272 temperature=13.717 | | Etotal =404.637 grad(E)=1.647 E(BOND)=145.044 E(ANGL)=107.418 | | E(DIHE)=9.255 E(IMPR)=8.362 E(VDW )=41.250 E(ELEC)=119.403 | | E(HARM)=268.529 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10289.080 E(kin)=3496.423 temperature=197.141 | | Etotal =-13785.503 grad(E)=21.878 E(BOND)=1225.847 E(ANGL)=819.789 | | E(DIHE)=922.698 E(IMPR)=70.519 E(VDW )=887.359 E(ELEC)=-18740.962 | | E(HARM)=993.946 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10248.716 E(kin)=3561.500 temperature=200.810 | | Etotal =-13810.216 grad(E)=21.821 E(BOND)=1275.550 E(ANGL)=891.603 | | E(DIHE)=913.488 E(IMPR)=78.159 E(VDW )=774.366 E(ELEC)=-18873.006 | | E(HARM)=1098.248 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=23.979 | | 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)=35.558 E(kin)=91.623 temperature=5.166 | | Etotal =91.511 grad(E)=0.672 E(BOND)=114.919 E(ANGL)=48.783 | | E(DIHE)=3.563 E(IMPR)=4.213 E(VDW )=48.694 E(ELEC)=90.190 | | E(HARM)=60.282 E(CDIH)=1.544 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10417.883 E(kin)=3466.841 temperature=195.473 | | Etotal =-13884.723 grad(E)=21.547 E(BOND)=1269.643 E(ANGL)=893.763 | | E(DIHE)=905.959 E(IMPR)=83.804 E(VDW )=785.309 E(ELEC)=-18909.723 | | E(HARM)=1054.204 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=24.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=480.543 E(kin)=222.421 temperature=12.541 | | Etotal =356.009 grad(E)=1.474 E(BOND)=138.172 E(ANGL)=96.179 | | E(DIHE)=9.290 E(IMPR)=8.216 E(VDW )=43.690 E(ELEC)=114.786 | | E(HARM)=235.872 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.18518 22.10287 36.16056 velocity [A/ps] : 0.01639 -0.01692 -0.00235 ang. mom. [amu A/ps] : -50889.00818 305894.72465-334276.94734 kin. ener. [Kcal/mol] : 0.19921 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.18518 22.10287 36.16056 velocity [A/ps] : -0.00335 0.01479 0.01682 ang. mom. [amu A/ps] :-294466.93617 200145.41525-268152.98360 kin. ener. [Kcal/mol] : 0.18232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.18518 22.10287 36.16056 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)=-9491.439 E(kin)=5288.010 temperature=298.157 | | Etotal =-14779.449 grad(E)=21.487 E(BOND)=1225.847 E(ANGL)=819.789 | | E(DIHE)=922.698 E(IMPR)=70.519 E(VDW )=887.359 E(ELEC)=-18740.962 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6710.465 E(kin)=5142.095 temperature=289.929 | | Etotal =-11852.560 grad(E)=28.966 E(BOND)=2064.738 E(ANGL)=1352.085 | | E(DIHE)=900.051 E(IMPR)=103.153 E(VDW )=729.088 E(ELEC)=-18681.755 | | E(HARM)=1628.494 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=42.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7836.469 E(kin)=4866.045 temperature=274.365 | | Etotal =-12702.514 grad(E)=27.024 E(BOND)=1814.248 E(ANGL)=1205.626 | | E(DIHE)=908.426 E(IMPR)=86.037 E(VDW )=835.710 E(ELEC)=-18845.676 | | E(HARM)=1254.766 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=28.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=901.826 E(kin)=234.674 temperature=13.232 | | Etotal =765.981 grad(E)=1.622 E(BOND)=173.431 E(ANGL)=128.908 | | E(DIHE)=7.447 E(IMPR)=8.332 E(VDW )=81.908 E(ELEC)=128.737 | | E(HARM)=564.364 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=6.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6783.469 E(kin)=5298.580 temperature=298.753 | | Etotal =-12082.048 grad(E)=28.934 E(BOND)=2069.667 E(ANGL)=1401.712 | | E(DIHE)=879.395 E(IMPR)=115.175 E(VDW )=892.449 E(ELEC)=-18970.710 | | E(HARM)=1489.027 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=29.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6747.769 E(kin)=5337.157 temperature=300.928 | | Etotal =-12084.925 grad(E)=28.487 E(BOND)=1989.938 E(ANGL)=1356.147 | | E(DIHE)=889.271 E(IMPR)=109.832 E(VDW )=818.708 E(ELEC)=-18784.732 | | E(HARM)=1494.300 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.034 E(kin)=101.508 temperature=5.723 | | Etotal =101.924 grad(E)=0.612 E(BOND)=126.720 E(ANGL)=64.715 | | E(DIHE)=4.071 E(IMPR)=6.345 E(VDW )=63.514 E(ELEC)=106.473 | | E(HARM)=34.465 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7292.119 E(kin)=5101.601 temperature=287.646 | | Etotal =-12393.720 grad(E)=27.756 E(BOND)=1902.093 E(ANGL)=1280.886 | | E(DIHE)=898.849 E(IMPR)=97.935 E(VDW )=827.209 E(ELEC)=-18815.204 | | E(HARM)=1374.533 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=29.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=838.906 E(kin)=296.942 temperature=16.743 | | Etotal =627.624 grad(E)=1.428 E(BOND)=175.457 E(ANGL)=126.755 | | E(DIHE)=11.302 E(IMPR)=14.014 E(VDW )=73.782 E(ELEC)=121.997 | | E(HARM)=417.362 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=6.452 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6855.622 E(kin)=5330.459 temperature=300.550 | | Etotal =-12186.082 grad(E)=28.245 E(BOND)=1928.570 E(ANGL)=1333.811 | | E(DIHE)=898.887 E(IMPR)=96.828 E(VDW )=787.797 E(ELEC)=-18649.268 | | E(HARM)=1368.208 E(CDIH)=15.886 E(NCS )=0.000 E(NOE )=33.198 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6819.274 E(kin)=5333.042 temperature=300.696 | | Etotal =-12152.316 grad(E)=28.377 E(BOND)=1965.963 E(ANGL)=1337.615 | | E(DIHE)=885.779 E(IMPR)=101.091 E(VDW )=875.105 E(ELEC)=-18765.909 | | E(HARM)=1404.749 E(CDIH)=12.388 E(NCS )=0.000 E(NOE )=30.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.998 E(kin)=91.107 temperature=5.137 | | Etotal =91.538 grad(E)=0.672 E(BOND)=115.844 E(ANGL)=50.543 | | E(DIHE)=5.363 E(IMPR)=5.152 E(VDW )=37.535 E(ELEC)=99.627 | | E(HARM)=41.380 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=3.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7134.504 E(kin)=5178.748 temperature=291.996 | | Etotal =-12313.252 grad(E)=27.963 E(BOND)=1923.383 E(ANGL)=1299.796 | | E(DIHE)=894.492 E(IMPR)=98.987 E(VDW )=843.174 E(ELEC)=-18798.772 | | E(HARM)=1384.605 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=30.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=720.476 E(kin)=271.023 temperature=15.281 | | Etotal =527.590 grad(E)=1.263 E(BOND)=160.945 E(ANGL)=110.805 | | E(DIHE)=11.520 E(IMPR)=11.916 E(VDW )=67.887 E(ELEC)=117.349 | | E(HARM)=341.908 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6882.769 E(kin)=5394.529 temperature=304.162 | | Etotal =-12277.298 grad(E)=27.557 E(BOND)=1806.791 E(ANGL)=1282.258 | | E(DIHE)=914.822 E(IMPR)=97.336 E(VDW )=891.706 E(ELEC)=-18645.479 | | E(HARM)=1331.188 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=31.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6849.920 E(kin)=5326.203 temperature=300.310 | | Etotal =-12176.123 grad(E)=28.344 E(BOND)=1945.992 E(ANGL)=1335.353 | | E(DIHE)=907.931 E(IMPR)=96.834 E(VDW )=817.437 E(ELEC)=-18757.564 | | E(HARM)=1435.501 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=31.179 | | 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)=17.535 E(kin)=72.174 temperature=4.069 | | Etotal =72.602 grad(E)=0.502 E(BOND)=116.904 E(ANGL)=37.808 | | E(DIHE)=5.185 E(IMPR)=3.078 E(VDW )=43.406 E(ELEC)=113.978 | | E(HARM)=52.513 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7063.358 E(kin)=5215.612 temperature=294.075 | | Etotal =-12278.970 grad(E)=28.058 E(BOND)=1929.035 E(ANGL)=1308.685 | | E(DIHE)=897.852 E(IMPR)=98.449 E(VDW )=836.740 E(ELEC)=-18788.470 | | E(HARM)=1397.329 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=30.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=636.063 E(kin)=245.904 temperature=13.865 | | Etotal =462.176 grad(E)=1.134 E(BOND)=151.459 E(ANGL)=99.009 | | E(DIHE)=11.837 E(IMPR)=10.475 E(VDW )=63.653 E(ELEC)=117.874 | | E(HARM)=298.079 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=5.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17816 22.10044 36.15431 velocity [A/ps] : -0.02191 0.00359 -0.03256 ang. mom. [amu A/ps] : -41391.75825-140263.84231 255994.15959 kin. ener. [Kcal/mol] : 0.55211 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17816 22.10044 36.15431 velocity [A/ps] : 0.03268 -0.02386 0.00264 ang. mom. [amu A/ps] : 42927.08159-206467.80126 -55448.16242 kin. ener. [Kcal/mol] : 0.58457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17816 22.10044 36.15431 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)=-6455.147 E(kin)=7153.339 temperature=403.330 | | Etotal =-13608.486 grad(E)=27.087 E(BOND)=1806.791 E(ANGL)=1282.258 | | E(DIHE)=914.822 E(IMPR)=97.336 E(VDW )=891.706 E(ELEC)=-18645.479 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=31.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3163.681 E(kin)=6917.010 temperature=390.005 | | Etotal =-10080.691 grad(E)=34.060 E(BOND)=2670.050 E(ANGL)=1776.448 | | E(DIHE)=914.838 E(IMPR)=117.449 E(VDW )=688.009 E(ELEC)=-18348.891 | | E(HARM)=2050.572 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=39.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4583.242 E(kin)=6554.332 temperature=369.556 | | Etotal =-11137.573 grad(E)=32.091 E(BOND)=2394.127 E(ANGL)=1632.485 | | E(DIHE)=910.232 E(IMPR)=108.343 E(VDW )=842.586 E(ELEC)=-18624.503 | | E(HARM)=1550.086 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1098.059 E(kin)=267.655 temperature=15.091 | | Etotal =982.532 grad(E)=1.631 E(BOND)=188.007 E(ANGL)=139.151 | | E(DIHE)=6.104 E(IMPR)=5.680 E(VDW )=110.119 E(ELEC)=198.244 | | E(HARM)=694.561 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=2.194 | | 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 571452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3255.279 E(kin)=7005.106 temperature=394.973 | | Etotal =-10260.385 grad(E)=34.400 E(BOND)=2705.810 E(ANGL)=1906.104 | | E(DIHE)=891.507 E(IMPR)=135.375 E(VDW )=948.739 E(ELEC)=-18744.177 | | E(HARM)=1850.720 E(CDIH)=12.321 E(NCS )=0.000 E(NOE )=33.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3179.325 E(kin)=7113.100 temperature=401.062 | | Etotal =-10292.425 grad(E)=33.823 E(BOND)=2626.261 E(ANGL)=1787.018 | | E(DIHE)=896.488 E(IMPR)=118.125 E(VDW )=788.957 E(ELEC)=-18414.192 | | E(HARM)=1851.021 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=39.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.638 E(kin)=113.605 temperature=6.405 | | Etotal =125.202 grad(E)=0.848 E(BOND)=139.230 E(ANGL)=85.554 | | E(DIHE)=5.741 E(IMPR)=7.154 E(VDW )=76.590 E(ELEC)=156.762 | | E(HARM)=48.559 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3881.283 E(kin)=6833.716 temperature=385.309 | | Etotal =-10714.999 grad(E)=32.957 E(BOND)=2510.194 E(ANGL)=1709.752 | | E(DIHE)=903.360 E(IMPR)=113.234 E(VDW )=815.772 E(ELEC)=-18519.347 | | E(HARM)=1700.554 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=38.614 | | 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 100 steps ----------------------- | E(kin)+E(total)=1047.328 E(kin)=346.884 temperature=19.559 | | Etotal =817.980 grad(E)=1.562 E(BOND)=202.083 E(ANGL)=138.965 | | E(DIHE)=9.074 E(IMPR)=8.102 E(VDW )=98.565 E(ELEC)=207.353 | | E(HARM)=514.808 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=2.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3283.255 E(kin)=7122.064 temperature=401.567 | | Etotal =-10405.319 grad(E)=33.425 E(BOND)=2467.268 E(ANGL)=1790.171 | | E(DIHE)=901.869 E(IMPR)=111.352 E(VDW )=833.296 E(ELEC)=-18353.876 | | E(HARM)=1787.735 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=41.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3279.904 E(kin)=7099.496 temperature=400.295 | | Etotal =-10379.400 grad(E)=33.644 E(BOND)=2596.330 E(ANGL)=1772.033 | | E(DIHE)=900.346 E(IMPR)=118.514 E(VDW )=885.442 E(ELEC)=-18487.285 | | E(HARM)=1784.272 E(CDIH)=13.155 E(NCS )=0.000 E(NOE )=37.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.180 E(kin)=85.190 temperature=4.803 | | Etotal =88.758 grad(E)=0.607 E(BOND)=117.940 E(ANGL)=73.162 | | E(DIHE)=6.345 E(IMPR)=6.768 E(VDW )=74.152 E(ELEC)=119.554 | | E(HARM)=38.071 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3680.823 E(kin)=6922.309 temperature=390.304 | | Etotal =-10603.133 grad(E)=33.186 E(BOND)=2538.906 E(ANGL)=1730.512 | | E(DIHE)=902.355 E(IMPR)=114.994 E(VDW )=838.995 E(ELEC)=-18508.660 | | E(HARM)=1728.460 E(CDIH)=12.964 E(NCS )=0.000 E(NOE )=38.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=901.110 E(kin)=313.585 temperature=17.681 | | Etotal =688.270 grad(E)=1.362 E(BOND)=183.058 E(ANGL)=124.581 | | E(DIHE)=8.386 E(IMPR)=8.076 E(VDW )=96.893 E(ELEC)=183.457 | | E(HARM)=422.759 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3482.796 E(kin)=7203.281 temperature=406.146 | | Etotal =-10686.077 grad(E)=32.542 E(BOND)=2415.899 E(ANGL)=1633.504 | | E(DIHE)=918.404 E(IMPR)=105.219 E(VDW )=841.863 E(ELEC)=-18310.239 | | E(HARM)=1660.422 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=36.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3322.249 E(kin)=7129.205 temperature=401.970 | | Etotal =-10451.454 grad(E)=33.537 E(BOND)=2564.814 E(ANGL)=1768.580 | | E(DIHE)=907.503 E(IMPR)=114.868 E(VDW )=821.055 E(ELEC)=-18496.012 | | E(HARM)=1818.142 E(CDIH)=13.030 E(NCS )=0.000 E(NOE )=36.567 | | 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)=75.102 E(kin)=86.719 temperature=4.890 | | Etotal =129.513 grad(E)=0.624 E(BOND)=133.523 E(ANGL)=62.582 | | E(DIHE)=5.548 E(IMPR)=7.201 E(VDW )=38.644 E(ELEC)=119.109 | | E(HARM)=79.392 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3591.180 E(kin)=6974.033 temperature=393.221 | | Etotal =-10565.213 grad(E)=33.274 E(BOND)=2545.383 E(ANGL)=1740.029 | | E(DIHE)=903.642 E(IMPR)=114.963 E(VDW )=834.510 E(ELEC)=-18505.498 | | E(HARM)=1750.880 E(CDIH)=12.981 E(NCS )=0.000 E(NOE )=37.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=796.566 E(kin)=289.237 temperature=16.308 | | Etotal =603.153 grad(E)=1.229 E(BOND)=172.382 E(ANGL)=113.539 | | E(DIHE)=8.088 E(IMPR)=7.867 E(VDW )=86.457 E(ELEC)=169.761 | | E(HARM)=370.308 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=3.802 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17897 22.09991 36.15632 velocity [A/ps] : 0.05591 0.00969 0.05906 ang. mom. [amu A/ps] : 159667.33011 158892.62863-189974.39461 kin. ener. [Kcal/mol] : 2.38486 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17897 22.09991 36.15632 velocity [A/ps] : -0.06797 -0.01446 0.02531 ang. mom. [amu A/ps] : 3329.34048-319776.49067-127625.28433 kin. ener. [Kcal/mol] : 1.94468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17897 22.09991 36.15632 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)=-3536.307 E(kin)=8810.193 temperature=496.750 | | Etotal =-12346.499 grad(E)=32.030 E(BOND)=2415.899 E(ANGL)=1633.504 | | E(DIHE)=918.404 E(IMPR)=105.219 E(VDW )=841.863 E(ELEC)=-18310.239 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=36.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=551.187 E(kin)=8577.304 temperature=483.619 | | Etotal =-8026.117 grad(E)=38.571 E(BOND)=3308.561 E(ANGL)=2281.711 | | E(DIHE)=906.727 E(IMPR)=152.922 E(VDW )=607.523 E(ELEC)=-17825.163 | | E(HARM)=2484.605 E(CDIH)=16.126 E(NCS )=0.000 E(NOE )=40.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1282.810 E(kin)=8195.470 temperature=462.089 | | Etotal =-9478.279 grad(E)=36.187 E(BOND)=2920.265 E(ANGL)=2055.656 | | E(DIHE)=913.171 E(IMPR)=124.557 E(VDW )=769.483 E(ELEC)=-18186.100 | | E(HARM)=1874.374 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=35.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1385.819 E(kin)=313.297 temperature=17.665 | | Etotal =1280.592 grad(E)=1.731 E(BOND)=234.306 E(ANGL)=166.926 | | E(DIHE)=4.088 E(IMPR)=15.107 E(VDW )=110.137 E(ELEC)=228.429 | | E(HARM)=865.473 E(CDIH)=2.647 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 571739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=385.863 E(kin)=8850.393 temperature=499.016 | | Etotal =-8464.531 grad(E)=38.797 E(BOND)=3302.241 E(ANGL)=2293.959 | | E(DIHE)=902.684 E(IMPR)=135.886 E(VDW )=903.228 E(ELEC)=-18229.487 | | E(HARM)=2173.363 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=38.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=501.490 E(kin)=8902.586 temperature=501.959 | | Etotal =-8401.096 grad(E)=38.228 E(BOND)=3211.201 E(ANGL)=2258.834 | | E(DIHE)=898.721 E(IMPR)=142.082 E(VDW )=751.621 E(ELEC)=-17949.148 | | E(HARM)=2228.959 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=39.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.028 E(kin)=130.299 temperature=7.347 | | Etotal =165.210 grad(E)=0.690 E(BOND)=120.403 E(ANGL)=73.595 | | E(DIHE)=3.939 E(IMPR)=7.267 E(VDW )=98.573 E(ELEC)=108.657 | | E(HARM)=88.865 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=4.382 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-390.660 E(kin)=8549.028 temperature=482.024 | | Etotal =-8939.688 grad(E)=37.208 E(BOND)=3065.733 E(ANGL)=2157.245 | | E(DIHE)=905.946 E(IMPR)=133.320 E(VDW )=760.552 E(ELEC)=-18067.624 | | E(HARM)=2051.667 E(CDIH)=15.731 E(NCS )=0.000 E(NOE )=37.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1327.288 E(kin)=427.282 temperature=24.092 | | Etotal =1060.040 grad(E)=1.667 E(BOND)=236.346 E(ANGL)=164.197 | | E(DIHE)=8.265 E(IMPR)=14.741 E(VDW )=104.896 E(ELEC)=214.545 | | E(HARM)=640.237 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=249.082 E(kin)=8837.062 temperature=498.265 | | Etotal =-8587.980 grad(E)=37.510 E(BOND)=3106.285 E(ANGL)=2245.050 | | E(DIHE)=900.033 E(IMPR)=140.526 E(VDW )=737.522 E(ELEC)=-17886.573 | | E(HARM)=2102.747 E(CDIH)=21.193 E(NCS )=0.000 E(NOE )=45.237 | | 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 50 steps ----------------------------- | E(kin)+E(total)=288.334 E(kin)=8887.597 temperature=501.114 | | Etotal =-8599.264 grad(E)=37.977 E(BOND)=3170.516 E(ANGL)=2215.403 | | E(DIHE)=893.898 E(IMPR)=127.374 E(VDW )=833.343 E(ELEC)=-18039.334 | | E(HARM)=2132.391 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=51.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.880 E(kin)=79.133 temperature=4.462 | | Etotal =78.063 grad(E)=0.443 E(BOND)=114.315 E(ANGL)=59.034 | | E(DIHE)=4.622 E(IMPR)=6.006 E(VDW )=53.808 E(ELEC)=103.258 | | E(HARM)=48.725 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-164.329 E(kin)=8661.884 temperature=488.388 | | Etotal =-8826.213 grad(E)=37.464 E(BOND)=3100.661 E(ANGL)=2176.631 | | E(DIHE)=901.930 E(IMPR)=131.338 E(VDW )=784.816 E(ELEC)=-18058.194 | | E(HARM)=2078.575 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=42.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1130.241 E(kin)=386.359 temperature=21.784 | | Etotal =881.424 grad(E)=1.431 E(BOND)=209.846 E(ANGL)=141.021 | | E(DIHE)=9.215 E(IMPR)=12.835 E(VDW )=97.355 E(ELEC)=185.522 | | E(HARM)=524.889 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=7.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=249.212 E(kin)=8965.266 temperature=505.493 | | Etotal =-8716.054 grad(E)=37.342 E(BOND)=2992.386 E(ANGL)=2175.992 | | E(DIHE)=919.491 E(IMPR)=131.439 E(VDW )=773.493 E(ELEC)=-17797.776 | | E(HARM)=2035.734 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=43.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=257.902 E(kin)=8871.586 temperature=500.211 | | Etotal =-8613.683 grad(E)=37.885 E(BOND)=3148.431 E(ANGL)=2204.990 | | E(DIHE)=906.501 E(IMPR)=132.942 E(VDW )=732.948 E(ELEC)=-17934.255 | | E(HARM)=2137.429 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=42.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.635 E(kin)=66.560 temperature=3.753 | | Etotal =65.712 grad(E)=0.358 E(BOND)=115.929 E(ANGL)=42.207 | | E(DIHE)=9.766 E(IMPR)=5.565 E(VDW )=18.104 E(ELEC)=104.653 | | E(HARM)=45.008 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-58.771 E(kin)=8714.310 temperature=491.343 | | Etotal =-8773.081 grad(E)=37.569 E(BOND)=3112.603 E(ANGL)=2183.721 | | E(DIHE)=903.073 E(IMPR)=131.739 E(VDW )=771.849 E(ELEC)=-18027.209 | | E(HARM)=2093.288 E(CDIH)=15.671 E(NCS )=0.000 E(NOE )=42.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=995.769 E(kin)=348.293 temperature=19.638 | | Etotal =769.565 grad(E)=1.266 E(BOND)=191.871 E(ANGL)=124.545 | | E(DIHE)=9.563 E(IMPR)=11.480 E(VDW )=87.720 E(ELEC)=177.291 | | E(HARM)=455.837 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=7.210 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00206 0.00095 0.04240 ang. mom. [amu A/ps] : 153845.34998 272714.50581 10054.48765 kin. ener. [Kcal/mol] : 0.64085 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.03467 0.01349 -0.01872 ang. mom. [amu A/ps] : 496809.33471-288665.09198 53771.21740 kin. ener. [Kcal/mol] : 0.61662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 571307 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)=-31.067 E(kin)=8881.739 temperature=500.784 | | Etotal =-8912.806 grad(E)=36.831 E(BOND)=2992.386 E(ANGL)=2175.992 | | E(DIHE)=2758.474 E(IMPR)=131.439 E(VDW )=773.493 E(ELEC)=-17797.776 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=43.514 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-469.929 E(kin)=8998.349 temperature=507.359 | | Etotal =-9468.278 grad(E)=36.030 E(BOND)=2805.097 E(ANGL)=2448.997 | | E(DIHE)=2247.912 E(IMPR)=171.519 E(VDW )=717.000 E(ELEC)=-17956.164 | | E(HARM)=0.000 E(CDIH)=23.451 E(NCS )=0.000 E(NOE )=73.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-179.286 E(kin)=8923.664 temperature=503.148 | | Etotal =-9102.949 grad(E)=36.538 E(BOND)=2955.498 E(ANGL)=2339.152 | | E(DIHE)=2470.909 E(IMPR)=164.030 E(VDW )=832.711 E(ELEC)=-17938.853 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=54.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.037 E(kin)=95.231 temperature=5.369 | | Etotal =169.692 grad(E)=0.228 E(BOND)=101.561 E(ANGL)=79.161 | | E(DIHE)=139.186 E(IMPR)=13.980 E(VDW )=91.873 E(ELEC)=87.632 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=9.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-964.788 E(kin)=8914.584 temperature=502.636 | | Etotal =-9879.372 grad(E)=35.814 E(BOND)=2757.206 E(ANGL)=2512.164 | | E(DIHE)=2122.478 E(IMPR)=174.229 E(VDW )=638.006 E(ELEC)=-18177.140 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=76.785 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-790.834 E(kin)=8926.709 temperature=503.319 | | Etotal =-9717.543 grad(E)=35.910 E(BOND)=2857.352 E(ANGL)=2438.154 | | E(DIHE)=2174.041 E(IMPR)=178.098 E(VDW )=600.584 E(ELEC)=-18051.464 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=68.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.663 E(kin)=64.676 temperature=3.647 | | Etotal =127.484 grad(E)=0.245 E(BOND)=85.307 E(ANGL)=38.103 | | E(DIHE)=34.223 E(IMPR)=6.633 E(VDW )=58.698 E(ELEC)=94.579 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-485.060 E(kin)=8925.186 temperature=503.233 | | Etotal =-9410.246 grad(E)=36.224 E(BOND)=2906.425 E(ANGL)=2388.653 | | E(DIHE)=2322.475 E(IMPR)=171.064 E(VDW )=716.647 E(ELEC)=-17995.159 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=61.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=332.533 E(kin)=81.414 temperature=4.590 | | Etotal =341.987 grad(E)=0.393 E(BOND)=105.850 E(ANGL)=79.432 | | E(DIHE)=179.735 E(IMPR)=13.007 E(VDW )=139.333 E(ELEC)=107.157 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=11.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1322.321 E(kin)=9007.592 temperature=507.880 | | Etotal =-10329.913 grad(E)=35.388 E(BOND)=2638.648 E(ANGL)=2469.269 | | E(DIHE)=2041.002 E(IMPR)=195.294 E(VDW )=570.501 E(ELEC)=-18321.306 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=64.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1166.943 E(kin)=8914.904 temperature=502.654 | | Etotal =-10081.847 grad(E)=35.552 E(BOND)=2804.215 E(ANGL)=2447.261 | | E(DIHE)=2053.706 E(IMPR)=185.231 E(VDW )=685.943 E(ELEC)=-18357.305 | | E(HARM)=0.000 E(CDIH)=19.640 E(NCS )=0.000 E(NOE )=79.461 | | 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 50 steps ----------------------- | E(kin)+E(total)=102.165 E(kin)=56.001 temperature=3.158 | | Etotal =109.102 grad(E)=0.231 E(BOND)=89.475 E(ANGL)=27.398 | | E(DIHE)=22.468 E(IMPR)=5.588 E(VDW )=54.630 E(ELEC)=74.029 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=10.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-712.354 E(kin)=8921.759 temperature=503.040 | | Etotal =-9634.113 grad(E)=36.000 E(BOND)=2872.355 E(ANGL)=2408.189 | | E(DIHE)=2232.885 E(IMPR)=175.786 E(VDW )=706.413 E(ELEC)=-18115.874 | | E(HARM)=0.000 E(CDIH)=18.682 E(NCS )=0.000 E(NOE )=67.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=424.881 E(kin)=74.079 temperature=4.177 | | Etotal =426.815 grad(E)=0.470 E(BOND)=111.622 E(ANGL)=72.249 | | E(DIHE)=194.312 E(IMPR)=12.954 E(VDW )=118.940 E(ELEC)=196.536 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=13.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1564.589 E(kin)=8932.552 temperature=503.649 | | Etotal =-10497.141 grad(E)=34.818 E(BOND)=2721.248 E(ANGL)=2461.701 | | E(DIHE)=2006.038 E(IMPR)=200.601 E(VDW )=739.526 E(ELEC)=-18727.091 | | E(HARM)=0.000 E(CDIH)=28.053 E(NCS )=0.000 E(NOE )=72.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1508.251 E(kin)=8895.180 temperature=501.542 | | Etotal =-10403.431 grad(E)=35.165 E(BOND)=2758.944 E(ANGL)=2459.292 | | E(DIHE)=2012.514 E(IMPR)=198.440 E(VDW )=676.555 E(ELEC)=-18601.909 | | E(HARM)=0.000 E(CDIH)=24.280 E(NCS )=0.000 E(NOE )=68.454 | | 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)=53.944 E(kin)=56.643 temperature=3.194 | | Etotal =52.897 grad(E)=0.186 E(BOND)=79.994 E(ANGL)=41.583 | | E(DIHE)=13.973 E(IMPR)=4.619 E(VDW )=58.623 E(ELEC)=85.915 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-911.329 E(kin)=8915.114 temperature=502.665 | | Etotal =-9826.443 grad(E)=35.791 E(BOND)=2844.002 E(ANGL)=2420.965 | | E(DIHE)=2177.792 E(IMPR)=181.450 E(VDW )=698.948 E(ELEC)=-18237.383 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=67.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=504.869 E(kin)=71.066 temperature=4.007 | | Etotal =498.297 grad(E)=0.552 E(BOND)=115.568 E(ANGL)=69.547 | | E(DIHE)=193.578 E(IMPR)=15.080 E(VDW )=107.872 E(ELEC)=274.059 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=12.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1759.534 E(kin)=8806.730 temperature=496.554 | | Etotal =-10566.264 grad(E)=34.903 E(BOND)=2797.873 E(ANGL)=2496.230 | | E(DIHE)=1977.640 E(IMPR)=200.560 E(VDW )=757.265 E(ELEC)=-18908.517 | | E(HARM)=0.000 E(CDIH)=43.880 E(NCS )=0.000 E(NOE )=68.805 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1677.489 E(kin)=8889.063 temperature=501.197 | | Etotal =-10566.552 grad(E)=34.966 E(BOND)=2743.762 E(ANGL)=2477.150 | | E(DIHE)=1988.449 E(IMPR)=203.577 E(VDW )=708.453 E(ELEC)=-18791.691 | | E(HARM)=0.000 E(CDIH)=24.553 E(NCS )=0.000 E(NOE )=79.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.273 E(kin)=43.729 temperature=2.466 | | Etotal =75.871 grad(E)=0.275 E(BOND)=77.522 E(ANGL)=44.272 | | E(DIHE)=8.839 E(IMPR)=7.081 E(VDW )=32.460 E(ELEC)=68.155 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1064.561 E(kin)=8909.904 temperature=502.372 | | Etotal =-9974.465 grad(E)=35.626 E(BOND)=2823.954 E(ANGL)=2432.202 | | E(DIHE)=2139.924 E(IMPR)=185.875 E(VDW )=700.849 E(ELEC)=-18348.244 | | E(HARM)=0.000 E(CDIH)=20.976 E(NCS )=0.000 E(NOE )=70.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=546.620 E(kin)=67.315 temperature=3.795 | | Etotal =536.128 grad(E)=0.607 E(BOND)=116.166 E(ANGL)=69.040 | | E(DIHE)=189.023 E(IMPR)=16.441 E(VDW )=97.644 E(ELEC)=331.929 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=12.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1660.856 E(kin)=8841.357 temperature=498.507 | | Etotal =-10502.213 grad(E)=35.314 E(BOND)=2844.836 E(ANGL)=2483.389 | | E(DIHE)=1988.770 E(IMPR)=188.364 E(VDW )=642.155 E(ELEC)=-18746.193 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=76.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1688.888 E(kin)=8858.023 temperature=499.447 | | Etotal =-10546.911 grad(E)=35.008 E(BOND)=2746.605 E(ANGL)=2475.494 | | E(DIHE)=1986.319 E(IMPR)=205.184 E(VDW )=701.057 E(ELEC)=-18756.463 | | E(HARM)=0.000 E(CDIH)=23.994 E(NCS )=0.000 E(NOE )=70.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.913 E(kin)=44.540 temperature=2.511 | | Etotal =43.776 grad(E)=0.133 E(BOND)=62.627 E(ANGL)=38.632 | | E(DIHE)=7.188 E(IMPR)=9.593 E(VDW )=48.869 E(ELEC)=89.028 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1168.615 E(kin)=8901.257 temperature=501.884 | | Etotal =-10069.872 grad(E)=35.523 E(BOND)=2811.063 E(ANGL)=2439.417 | | E(DIHE)=2114.323 E(IMPR)=189.093 E(VDW )=700.884 E(ELEC)=-18416.281 | | E(HARM)=0.000 E(CDIH)=21.479 E(NCS )=0.000 E(NOE )=70.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=550.692 E(kin)=66.937 temperature=3.774 | | Etotal =534.191 grad(E)=0.602 E(BOND)=112.828 E(ANGL)=66.941 | | E(DIHE)=181.825 E(IMPR)=17.099 E(VDW )=91.342 E(ELEC)=340.998 | | E(HARM)=0.000 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=11.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1808.959 E(kin)=8781.922 temperature=495.156 | | Etotal =-10590.881 grad(E)=35.384 E(BOND)=2883.925 E(ANGL)=2502.658 | | E(DIHE)=2015.053 E(IMPR)=186.508 E(VDW )=784.485 E(ELEC)=-19060.207 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=83.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.171 E(kin)=8884.600 temperature=500.945 | | Etotal =-10652.771 grad(E)=34.986 E(BOND)=2740.585 E(ANGL)=2467.276 | | E(DIHE)=1997.956 E(IMPR)=191.501 E(VDW )=668.700 E(ELEC)=-18820.603 | | E(HARM)=0.000 E(CDIH)=25.512 E(NCS )=0.000 E(NOE )=76.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.862 E(kin)=48.191 temperature=2.717 | | Etotal =54.110 grad(E)=0.280 E(BOND)=69.192 E(ANGL)=41.252 | | E(DIHE)=9.502 E(IMPR)=4.822 E(VDW )=51.117 E(ELEC)=96.493 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=7.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1254.266 E(kin)=8898.878 temperature=501.750 | | Etotal =-10153.144 grad(E)=35.446 E(BOND)=2800.995 E(ANGL)=2443.397 | | E(DIHE)=2097.699 E(IMPR)=189.437 E(VDW )=696.286 E(ELEC)=-18474.041 | | E(HARM)=0.000 E(CDIH)=22.055 E(NCS )=0.000 E(NOE )=71.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=551.582 E(kin)=64.855 temperature=3.657 | | Etotal =535.366 grad(E)=0.598 E(BOND)=110.470 E(ANGL)=64.646 | | E(DIHE)=173.230 E(IMPR)=15.957 E(VDW )=87.473 E(ELEC)=347.874 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=11.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1992.797 E(kin)=8899.621 temperature=501.792 | | Etotal =-10892.418 grad(E)=34.761 E(BOND)=2743.684 E(ANGL)=2466.950 | | E(DIHE)=1994.182 E(IMPR)=193.064 E(VDW )=636.567 E(ELEC)=-19021.678 | | E(HARM)=0.000 E(CDIH)=26.495 E(NCS )=0.000 E(NOE )=68.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1890.484 E(kin)=8892.839 temperature=501.410 | | Etotal =-10783.323 grad(E)=34.876 E(BOND)=2723.464 E(ANGL)=2492.869 | | E(DIHE)=2012.500 E(IMPR)=201.061 E(VDW )=670.421 E(ELEC)=-18984.491 | | E(HARM)=0.000 E(CDIH)=25.235 E(NCS )=0.000 E(NOE )=75.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.795 E(kin)=47.451 temperature=2.675 | | Etotal =83.391 grad(E)=0.320 E(BOND)=70.539 E(ANGL)=37.259 | | E(DIHE)=8.396 E(IMPR)=6.705 E(VDW )=55.161 E(ELEC)=62.674 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=9.749 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1333.793 E(kin)=8898.123 temperature=501.707 | | Etotal =-10231.916 grad(E)=35.375 E(BOND)=2791.303 E(ANGL)=2449.581 | | E(DIHE)=2087.049 E(IMPR)=190.890 E(VDW )=693.053 E(ELEC)=-18537.847 | | E(HARM)=0.000 E(CDIH)=22.452 E(NCS )=0.000 E(NOE )=71.603 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=557.696 E(kin)=62.975 temperature=3.551 | | Etotal =543.226 grad(E)=0.601 E(BOND)=109.351 E(ANGL)=64.015 | | E(DIHE)=164.500 E(IMPR)=15.595 E(VDW )=84.549 E(ELEC)=367.258 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=11.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2119.040 E(kin)=8867.159 temperature=499.962 | | Etotal =-10986.199 grad(E)=34.491 E(BOND)=2746.052 E(ANGL)=2437.709 | | E(DIHE)=1932.039 E(IMPR)=203.165 E(VDW )=554.946 E(ELEC)=-18949.402 | | E(HARM)=0.000 E(CDIH)=18.867 E(NCS )=0.000 E(NOE )=70.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2051.048 E(kin)=8881.896 temperature=500.793 | | Etotal =-10932.944 grad(E)=34.748 E(BOND)=2697.714 E(ANGL)=2479.745 | | E(DIHE)=1947.675 E(IMPR)=200.410 E(VDW )=645.844 E(ELEC)=-19003.073 | | E(HARM)=0.000 E(CDIH)=23.922 E(NCS )=0.000 E(NOE )=74.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.221 E(kin)=41.853 temperature=2.360 | | Etotal =66.830 grad(E)=0.256 E(BOND)=59.481 E(ANGL)=41.245 | | E(DIHE)=20.771 E(IMPR)=5.160 E(VDW )=45.466 E(ELEC)=48.642 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=6.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1413.488 E(kin)=8896.320 temperature=501.606 | | Etotal =-10309.808 grad(E)=35.305 E(BOND)=2780.904 E(ANGL)=2452.932 | | E(DIHE)=2071.563 E(IMPR)=191.948 E(VDW )=687.808 E(ELEC)=-18589.539 | | E(HARM)=0.000 E(CDIH)=22.616 E(NCS )=0.000 E(NOE )=71.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=572.336 E(kin)=61.203 temperature=3.451 | | Etotal =557.978 grad(E)=0.606 E(BOND)=109.028 E(ANGL)=62.622 | | E(DIHE)=161.307 E(IMPR)=15.103 E(VDW )=82.487 E(ELEC)=376.206 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=10.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2167.340 E(kin)=8880.701 temperature=500.725 | | Etotal =-11048.041 grad(E)=34.433 E(BOND)=2769.388 E(ANGL)=2404.892 | | E(DIHE)=1954.024 E(IMPR)=222.314 E(VDW )=594.526 E(ELEC)=-19096.832 | | E(HARM)=0.000 E(CDIH)=26.781 E(NCS )=0.000 E(NOE )=76.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.988 E(kin)=8873.482 temperature=500.318 | | Etotal =-10967.471 grad(E)=34.763 E(BOND)=2696.729 E(ANGL)=2474.121 | | E(DIHE)=1945.833 E(IMPR)=205.587 E(VDW )=523.070 E(ELEC)=-18920.945 | | E(HARM)=0.000 E(CDIH)=27.102 E(NCS )=0.000 E(NOE )=81.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.963 E(kin)=62.529 temperature=3.526 | | Etotal =76.449 grad(E)=0.398 E(BOND)=74.757 E(ANGL)=48.308 | | E(DIHE)=8.270 E(IMPR)=4.743 E(VDW )=29.590 E(ELEC)=86.166 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=5.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1481.538 E(kin)=8894.036 temperature=501.477 | | Etotal =-10375.574 grad(E)=35.251 E(BOND)=2772.487 E(ANGL)=2455.051 | | E(DIHE)=2058.990 E(IMPR)=193.312 E(VDW )=671.334 E(ELEC)=-18622.680 | | E(HARM)=0.000 E(CDIH)=23.064 E(NCS )=0.000 E(NOE )=72.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=580.214 E(kin)=61.719 temperature=3.480 | | Etotal =565.435 grad(E)=0.610 E(BOND)=109.064 E(ANGL)=61.670 | | E(DIHE)=157.631 E(IMPR)=14.976 E(VDW )=93.025 E(ELEC)=371.491 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=10.759 | | 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 644643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2265.576 E(kin)=8904.698 temperature=502.078 | | Etotal =-11170.273 grad(E)=34.155 E(BOND)=2710.167 E(ANGL)=2434.624 | | E(DIHE)=1950.877 E(IMPR)=177.815 E(VDW )=662.977 E(ELEC)=-19218.031 | | E(HARM)=0.000 E(CDIH)=25.281 E(NCS )=0.000 E(NOE )=86.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2205.482 E(kin)=8879.809 temperature=500.675 | | Etotal =-11085.290 grad(E)=34.676 E(BOND)=2694.152 E(ANGL)=2451.830 | | E(DIHE)=1935.381 E(IMPR)=205.873 E(VDW )=617.239 E(ELEC)=-19087.518 | | E(HARM)=0.000 E(CDIH)=26.174 E(NCS )=0.000 E(NOE )=71.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.663 E(kin)=41.025 temperature=2.313 | | Etotal =52.423 grad(E)=0.246 E(BOND)=66.981 E(ANGL)=51.058 | | E(DIHE)=12.084 E(IMPR)=17.060 E(VDW )=54.758 E(ELEC)=66.713 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1547.351 E(kin)=8892.743 temperature=501.404 | | Etotal =-10440.094 grad(E)=35.199 E(BOND)=2765.366 E(ANGL)=2454.759 | | E(DIHE)=2047.753 E(IMPR)=194.454 E(VDW )=666.416 E(ELEC)=-18664.938 | | E(HARM)=0.000 E(CDIH)=23.347 E(NCS )=0.000 E(NOE )=72.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=591.152 E(kin)=60.271 temperature=3.398 | | Etotal =576.654 grad(E)=0.610 E(BOND)=108.299 E(ANGL)=60.789 | | E(DIHE)=154.482 E(IMPR)=15.601 E(VDW )=91.550 E(ELEC)=379.106 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2423.430 E(kin)=8838.259 temperature=498.332 | | Etotal =-11261.689 grad(E)=34.659 E(BOND)=2755.882 E(ANGL)=2484.250 | | E(DIHE)=1911.867 E(IMPR)=205.374 E(VDW )=738.335 E(ELEC)=-19448.727 | | E(HARM)=0.000 E(CDIH)=17.056 E(NCS )=0.000 E(NOE )=74.273 | | 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)=-2336.565 E(kin)=8887.718 temperature=501.121 | | Etotal =-11224.283 grad(E)=34.601 E(BOND)=2693.613 E(ANGL)=2454.928 | | E(DIHE)=1942.596 E(IMPR)=184.002 E(VDW )=782.866 E(ELEC)=-19382.585 | | E(HARM)=0.000 E(CDIH)=23.480 E(NCS )=0.000 E(NOE )=76.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.152 E(kin)=50.850 temperature=2.867 | | Etotal =85.024 grad(E)=0.336 E(BOND)=70.105 E(ANGL)=42.361 | | E(DIHE)=11.156 E(IMPR)=8.966 E(VDW )=34.394 E(ELEC)=114.282 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=5.546 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1613.119 E(kin)=8892.324 temperature=501.381 | | Etotal =-10505.443 grad(E)=35.149 E(BOND)=2759.386 E(ANGL)=2454.773 | | E(DIHE)=2038.990 E(IMPR)=193.583 E(VDW )=676.120 E(ELEC)=-18724.742 | | E(HARM)=0.000 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=73.089 | | 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 600 steps ----------------------- | E(kin)+E(total)=606.891 E(kin)=59.559 temperature=3.358 | | Etotal =593.630 grad(E)=0.614 E(BOND)=107.490 E(ANGL)=59.471 | | E(DIHE)=150.768 E(IMPR)=15.432 E(VDW )=93.901 E(ELEC)=414.939 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=10.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2464.632 E(kin)=8810.534 temperature=496.769 | | Etotal =-11275.166 grad(E)=34.644 E(BOND)=2727.544 E(ANGL)=2468.297 | | E(DIHE)=1925.928 E(IMPR)=217.903 E(VDW )=601.407 E(ELEC)=-19301.792 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=69.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.927 E(kin)=8872.636 temperature=500.270 | | Etotal =-11318.563 grad(E)=34.481 E(BOND)=2672.734 E(ANGL)=2456.516 | | E(DIHE)=1928.607 E(IMPR)=209.483 E(VDW )=626.256 E(ELEC)=-19303.606 | | E(HARM)=0.000 E(CDIH)=21.009 E(NCS )=0.000 E(NOE )=70.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.937 E(kin)=37.343 temperature=2.106 | | Etotal =39.245 grad(E)=0.180 E(BOND)=55.054 E(ANGL)=40.702 | | E(DIHE)=12.722 E(IMPR)=4.426 E(VDW )=47.366 E(ELEC)=48.042 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1677.181 E(kin)=8890.810 temperature=501.295 | | Etotal =-10567.991 grad(E)=35.098 E(BOND)=2752.721 E(ANGL)=2454.907 | | E(DIHE)=2030.499 E(IMPR)=194.806 E(VDW )=672.285 E(ELEC)=-18769.270 | | E(HARM)=0.000 E(CDIH)=23.177 E(NCS )=0.000 E(NOE )=72.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=623.909 E(kin)=58.389 temperature=3.292 | | Etotal =610.209 grad(E)=0.619 E(BOND)=106.919 E(ANGL)=58.245 | | E(DIHE)=147.852 E(IMPR)=15.469 E(VDW )=92.132 E(ELEC)=427.669 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=9.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2382.473 E(kin)=8875.283 temperature=500.420 | | Etotal =-11257.756 grad(E)=34.434 E(BOND)=2721.774 E(ANGL)=2452.866 | | E(DIHE)=1935.019 E(IMPR)=219.523 E(VDW )=655.869 E(ELEC)=-19342.209 | | E(HARM)=0.000 E(CDIH)=26.853 E(NCS )=0.000 E(NOE )=72.548 | | 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)=-2446.015 E(kin)=8858.727 temperature=499.486 | | Etotal =-11304.742 grad(E)=34.431 E(BOND)=2664.421 E(ANGL)=2404.095 | | E(DIHE)=1941.931 E(IMPR)=214.645 E(VDW )=600.707 E(ELEC)=-19226.933 | | E(HARM)=0.000 E(CDIH)=21.538 E(NCS )=0.000 E(NOE )=74.854 | | 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)=42.176 E(kin)=43.633 temperature=2.460 | | Etotal =62.561 grad(E)=0.218 E(BOND)=56.843 E(ANGL)=40.540 | | E(DIHE)=12.544 E(IMPR)=5.683 E(VDW )=67.267 E(ELEC)=55.898 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=7.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1732.098 E(kin)=8888.518 temperature=501.166 | | Etotal =-10620.616 grad(E)=35.050 E(BOND)=2746.413 E(ANGL)=2451.277 | | E(DIHE)=2024.173 E(IMPR)=196.223 E(VDW )=667.172 E(ELEC)=-18801.960 | | E(HARM)=0.000 E(CDIH)=23.060 E(NCS )=0.000 E(NOE )=73.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=633.081 E(kin)=58.052 temperature=3.273 | | Etotal =618.093 grad(E)=0.623 E(BOND)=106.597 E(ANGL)=58.641 | | E(DIHE)=144.327 E(IMPR)=15.830 E(VDW )=92.439 E(ELEC)=428.896 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=9.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2453.024 E(kin)=8903.111 temperature=501.989 | | Etotal =-11356.134 grad(E)=34.600 E(BOND)=2678.393 E(ANGL)=2479.730 | | E(DIHE)=1894.130 E(IMPR)=210.850 E(VDW )=634.059 E(ELEC)=-19356.095 | | E(HARM)=0.000 E(CDIH)=20.665 E(NCS )=0.000 E(NOE )=82.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.202 E(kin)=8877.746 temperature=500.559 | | Etotal =-11312.948 grad(E)=34.475 E(BOND)=2672.304 E(ANGL)=2461.182 | | E(DIHE)=1903.021 E(IMPR)=211.415 E(VDW )=630.294 E(ELEC)=-19289.612 | | E(HARM)=0.000 E(CDIH)=21.800 E(NCS )=0.000 E(NOE )=76.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.530 E(kin)=48.173 temperature=2.716 | | Etotal =47.351 grad(E)=0.214 E(BOND)=58.389 E(ANGL)=29.761 | | E(DIHE)=17.425 E(IMPR)=5.232 E(VDW )=22.338 E(ELEC)=47.856 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1778.971 E(kin)=8887.800 temperature=501.125 | | Etotal =-10666.771 grad(E)=35.012 E(BOND)=2741.473 E(ANGL)=2451.938 | | E(DIHE)=2016.096 E(IMPR)=197.236 E(VDW )=664.713 E(ELEC)=-18834.470 | | E(HARM)=0.000 E(CDIH)=22.976 E(NCS )=0.000 E(NOE )=73.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=636.298 E(kin)=57.509 temperature=3.243 | | Etotal =621.727 grad(E)=0.621 E(BOND)=105.709 E(ANGL)=57.225 | | E(DIHE)=142.741 E(IMPR)=15.814 E(VDW )=89.962 E(ELEC)=432.016 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=9.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2465.479 E(kin)=8836.819 temperature=498.251 | | Etotal =-11302.299 grad(E)=34.631 E(BOND)=2545.901 E(ANGL)=2485.867 | | E(DIHE)=1951.873 E(IMPR)=210.867 E(VDW )=578.432 E(ELEC)=-19163.949 | | E(HARM)=0.000 E(CDIH)=24.459 E(NCS )=0.000 E(NOE )=64.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.369 E(kin)=8868.069 temperature=500.013 | | Etotal =-11383.437 grad(E)=34.376 E(BOND)=2652.699 E(ANGL)=2416.325 | | E(DIHE)=1928.497 E(IMPR)=205.661 E(VDW )=569.252 E(ELEC)=-19240.666 | | E(HARM)=0.000 E(CDIH)=20.767 E(NCS )=0.000 E(NOE )=64.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.400 E(kin)=41.355 temperature=2.332 | | Etotal =42.574 grad(E)=0.109 E(BOND)=60.278 E(ANGL)=35.232 | | E(DIHE)=29.746 E(IMPR)=10.176 E(VDW )=35.889 E(ELEC)=67.478 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=8.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1824.996 E(kin)=8886.567 temperature=501.056 | | Etotal =-10711.563 grad(E)=34.972 E(BOND)=2735.924 E(ANGL)=2449.712 | | E(DIHE)=2010.621 E(IMPR)=197.762 E(VDW )=658.747 E(ELEC)=-18859.857 | | E(HARM)=0.000 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=72.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=641.389 E(kin)=56.835 temperature=3.205 | | Etotal =626.572 grad(E)=0.621 E(BOND)=105.664 E(ANGL)=56.762 | | E(DIHE)=140.023 E(IMPR)=15.655 E(VDW )=90.564 E(ELEC)=430.030 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=9.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2515.051 E(kin)=8799.977 temperature=496.174 | | Etotal =-11315.028 grad(E)=34.983 E(BOND)=2618.096 E(ANGL)=2421.967 | | E(DIHE)=1920.063 E(IMPR)=213.156 E(VDW )=502.012 E(ELEC)=-19084.558 | | E(HARM)=0.000 E(CDIH)=28.475 E(NCS )=0.000 E(NOE )=65.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.273 E(kin)=8874.214 temperature=500.359 | | Etotal =-11380.487 grad(E)=34.432 E(BOND)=2662.890 E(ANGL)=2405.007 | | E(DIHE)=1918.221 E(IMPR)=211.815 E(VDW )=471.272 E(ELEC)=-19145.608 | | E(HARM)=0.000 E(CDIH)=25.100 E(NCS )=0.000 E(NOE )=70.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.476 E(kin)=33.517 temperature=1.890 | | Etotal =37.055 grad(E)=0.197 E(BOND)=59.064 E(ANGL)=32.182 | | E(DIHE)=12.176 E(IMPR)=3.526 E(VDW )=47.181 E(ELEC)=50.740 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=11.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1865.071 E(kin)=8885.840 temperature=501.015 | | Etotal =-10750.911 grad(E)=34.940 E(BOND)=2731.628 E(ANGL)=2447.082 | | E(DIHE)=2005.186 E(IMPR)=198.589 E(VDW )=647.719 E(ELEC)=-18876.666 | | E(HARM)=0.000 E(CDIH)=22.971 E(NCS )=0.000 E(NOE )=72.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=642.582 E(kin)=55.810 temperature=3.147 | | Etotal =627.975 grad(E)=0.618 E(BOND)=104.922 E(ANGL)=56.603 | | E(DIHE)=137.603 E(IMPR)=15.567 E(VDW )=98.976 E(ELEC)=422.752 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=9.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2602.871 E(kin)=8843.900 temperature=498.650 | | Etotal =-11446.771 grad(E)=34.755 E(BOND)=2599.503 E(ANGL)=2385.009 | | E(DIHE)=1938.878 E(IMPR)=214.036 E(VDW )=407.500 E(ELEC)=-19084.407 | | E(HARM)=0.000 E(CDIH)=27.940 E(NCS )=0.000 E(NOE )=64.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.332 E(kin)=8879.284 temperature=500.645 | | Etotal =-11447.616 grad(E)=34.440 E(BOND)=2660.697 E(ANGL)=2373.198 | | E(DIHE)=1931.993 E(IMPR)=210.198 E(VDW )=469.033 E(ELEC)=-19182.700 | | E(HARM)=0.000 E(CDIH)=25.086 E(NCS )=0.000 E(NOE )=64.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.191 E(kin)=47.087 temperature=2.655 | | Etotal =56.287 grad(E)=0.297 E(BOND)=54.001 E(ANGL)=50.571 | | E(DIHE)=15.464 E(IMPR)=2.351 E(VDW )=31.772 E(ELEC)=52.030 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=10.279 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1904.141 E(kin)=8885.476 temperature=500.994 | | Etotal =-10789.617 grad(E)=34.912 E(BOND)=2727.688 E(ANGL)=2442.978 | | E(DIHE)=2001.119 E(IMPR)=199.234 E(VDW )=637.792 E(ELEC)=-18893.668 | | E(HARM)=0.000 E(CDIH)=23.089 E(NCS )=0.000 E(NOE )=72.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=644.977 E(kin)=55.382 temperature=3.123 | | Etotal =630.943 grad(E)=0.615 E(BOND)=104.034 E(ANGL)=58.774 | | E(DIHE)=134.822 E(IMPR)=15.370 E(VDW )=104.801 E(ELEC)=416.959 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2460.556 E(kin)=8865.850 temperature=499.888 | | Etotal =-11326.405 grad(E)=34.802 E(BOND)=2638.906 E(ANGL)=2375.999 | | E(DIHE)=1898.986 E(IMPR)=206.689 E(VDW )=376.769 E(ELEC)=-18932.134 | | E(HARM)=0.000 E(CDIH)=22.079 E(NCS )=0.000 E(NOE )=86.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.351 E(kin)=8850.785 temperature=499.038 | | Etotal =-11360.135 grad(E)=34.507 E(BOND)=2664.653 E(ANGL)=2374.064 | | E(DIHE)=1912.136 E(IMPR)=206.505 E(VDW )=429.243 E(ELEC)=-19045.706 | | E(HARM)=0.000 E(CDIH)=24.010 E(NCS )=0.000 E(NOE )=74.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.299 E(kin)=36.407 temperature=2.053 | | Etotal =49.777 grad(E)=0.195 E(BOND)=46.379 E(ANGL)=36.884 | | E(DIHE)=9.526 E(IMPR)=4.739 E(VDW )=40.587 E(ELEC)=76.994 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=7.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1935.995 E(kin)=8883.650 temperature=500.891 | | Etotal =-10819.644 grad(E)=34.891 E(BOND)=2724.370 E(ANGL)=2439.350 | | E(DIHE)=1996.436 E(IMPR)=199.617 E(VDW )=626.816 E(ELEC)=-18901.670 | | E(HARM)=0.000 E(CDIH)=23.137 E(NCS )=0.000 E(NOE )=72.299 | | 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 950 steps ----------------------- | E(kin)+E(total)=642.255 E(kin)=55.095 temperature=3.106 | | Etotal =627.293 grad(E)=0.607 E(BOND)=102.785 E(ANGL)=59.842 | | E(DIHE)=132.740 E(IMPR)=15.087 E(VDW )=112.519 E(ELEC)=407.639 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=9.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2628.649 E(kin)=8902.891 temperature=501.976 | | Etotal =-11531.540 grad(E)=34.681 E(BOND)=2693.516 E(ANGL)=2380.104 | | E(DIHE)=1879.347 E(IMPR)=186.999 E(VDW )=445.245 E(ELEC)=-19248.046 | | E(HARM)=0.000 E(CDIH)=29.314 E(NCS )=0.000 E(NOE )=101.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.526 E(kin)=8890.617 temperature=501.284 | | Etotal =-11390.143 grad(E)=34.499 E(BOND)=2669.480 E(ANGL)=2430.196 | | E(DIHE)=1888.595 E(IMPR)=195.056 E(VDW )=417.129 E(ELEC)=-19086.812 | | E(HARM)=0.000 E(CDIH)=20.381 E(NCS )=0.000 E(NOE )=75.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.762 E(kin)=49.727 temperature=2.804 | | Etotal =86.814 grad(E)=0.262 E(BOND)=52.617 E(ANGL)=42.374 | | E(DIHE)=7.107 E(IMPR)=3.813 E(VDW )=35.575 E(ELEC)=105.771 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=13.512 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1964.171 E(kin)=8883.998 temperature=500.911 | | Etotal =-10848.169 grad(E)=34.871 E(BOND)=2721.626 E(ANGL)=2438.893 | | E(DIHE)=1991.044 E(IMPR)=199.389 E(VDW )=616.332 E(ELEC)=-18910.927 | | E(HARM)=0.000 E(CDIH)=22.999 E(NCS )=0.000 E(NOE )=72.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=638.037 E(kin)=54.860 temperature=3.093 | | Etotal =624.226 grad(E)=0.601 E(BOND)=101.578 E(ANGL)=59.125 | | E(DIHE)=131.506 E(IMPR)=14.764 E(VDW )=119.077 E(ELEC)=400.061 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=10.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2615.733 E(kin)=8799.848 temperature=496.166 | | Etotal =-11415.581 grad(E)=34.659 E(BOND)=2699.775 E(ANGL)=2362.467 | | E(DIHE)=1868.549 E(IMPR)=197.185 E(VDW )=375.307 E(ELEC)=-19038.091 | | E(HARM)=0.000 E(CDIH)=31.300 E(NCS )=0.000 E(NOE )=87.927 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2674.014 E(kin)=8862.712 temperature=499.711 | | Etotal =-11536.727 grad(E)=34.316 E(BOND)=2653.222 E(ANGL)=2365.911 | | E(DIHE)=1881.285 E(IMPR)=188.107 E(VDW )=429.319 E(ELEC)=-19157.708 | | E(HARM)=0.000 E(CDIH)=22.233 E(NCS )=0.000 E(NOE )=80.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.116 E(kin)=40.084 temperature=2.260 | | Etotal =52.550 grad(E)=0.284 E(BOND)=46.297 E(ANGL)=46.990 | | E(DIHE)=18.775 E(IMPR)=5.400 E(VDW )=23.184 E(ELEC)=82.716 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=12.431 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1997.973 E(kin)=8882.985 temperature=500.854 | | Etotal =-10880.958 grad(E)=34.845 E(BOND)=2718.368 E(ANGL)=2435.417 | | E(DIHE)=1985.817 E(IMPR)=198.851 E(VDW )=607.426 E(ELEC)=-18922.679 | | E(HARM)=0.000 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=72.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=640.775 E(kin)=54.437 temperature=3.069 | | Etotal =626.687 grad(E)=0.602 E(BOND)=100.703 E(ANGL)=60.630 | | E(DIHE)=130.512 E(IMPR)=14.654 E(VDW )=122.946 E(ELEC)=394.354 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=10.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2545.055 E(kin)=8939.400 temperature=504.035 | | Etotal =-11484.455 grad(E)=34.112 E(BOND)=2619.559 E(ANGL)=2348.319 | | E(DIHE)=1901.371 E(IMPR)=193.862 E(VDW )=428.423 E(ELEC)=-19068.602 | | E(HARM)=0.000 E(CDIH)=24.370 E(NCS )=0.000 E(NOE )=68.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.589 E(kin)=8860.607 temperature=499.592 | | Etotal =-11370.196 grad(E)=34.515 E(BOND)=2668.686 E(ANGL)=2416.685 | | E(DIHE)=1876.410 E(IMPR)=198.384 E(VDW )=420.466 E(ELEC)=-19046.772 | | E(HARM)=0.000 E(CDIH)=23.709 E(NCS )=0.000 E(NOE )=72.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.127 E(kin)=45.100 temperature=2.543 | | Etotal =47.572 grad(E)=0.160 E(BOND)=49.182 E(ANGL)=37.841 | | E(DIHE)=11.094 E(IMPR)=5.412 E(VDW )=28.518 E(ELEC)=34.213 | | E(HARM)=0.000 E(CDIH)=4.425 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 1100 steps ----------------------------- | E(kin)+E(total)=-2021.228 E(kin)=8881.968 temperature=500.797 | | Etotal =-10903.196 grad(E)=34.830 E(BOND)=2716.110 E(ANGL)=2434.566 | | E(DIHE)=1980.844 E(IMPR)=198.830 E(VDW )=598.928 E(ELEC)=-18928.319 | | E(HARM)=0.000 E(CDIH)=22.997 E(NCS )=0.000 E(NOE )=72.848 | | 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 1100 steps ----------------------- | E(kin)+E(total)=635.108 E(kin)=54.248 temperature=3.059 | | Etotal =620.784 grad(E)=0.593 E(BOND)=99.484 E(ANGL)=59.910 | | E(DIHE)=129.554 E(IMPR)=14.364 E(VDW )=126.421 E(ELEC)=386.222 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=10.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2482.544 E(kin)=8796.296 temperature=495.966 | | Etotal =-11278.840 grad(E)=34.669 E(BOND)=2653.231 E(ANGL)=2524.757 | | E(DIHE)=1884.865 E(IMPR)=194.511 E(VDW )=421.153 E(ELEC)=-19043.797 | | E(HARM)=0.000 E(CDIH)=19.716 E(NCS )=0.000 E(NOE )=66.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.953 E(kin)=8857.155 temperature=499.398 | | Etotal =-11379.108 grad(E)=34.590 E(BOND)=2671.144 E(ANGL)=2387.606 | | E(DIHE)=1909.400 E(IMPR)=187.634 E(VDW )=408.173 E(ELEC)=-19034.494 | | E(HARM)=0.000 E(CDIH)=21.350 E(NCS )=0.000 E(NOE )=70.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.547 E(kin)=35.470 temperature=2.000 | | Etotal =40.358 grad(E)=0.175 E(BOND)=43.217 E(ANGL)=44.512 | | E(DIHE)=11.582 E(IMPR)=6.162 E(VDW )=17.637 E(ELEC)=45.831 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2042.999 E(kin)=8880.889 temperature=500.736 | | Etotal =-10923.888 grad(E)=34.820 E(BOND)=2714.155 E(ANGL)=2432.524 | | E(DIHE)=1977.738 E(IMPR)=198.343 E(VDW )=590.634 E(ELEC)=-18932.936 | | E(HARM)=0.000 E(CDIH)=22.925 E(NCS )=0.000 E(NOE )=72.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=629.493 E(kin)=53.807 temperature=3.034 | | Etotal =614.905 grad(E)=0.583 E(BOND)=98.143 E(ANGL)=60.092 | | E(DIHE)=127.564 E(IMPR)=14.290 E(VDW )=129.670 E(ELEC)=378.473 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=10.194 | | 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 699750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2516.647 E(kin)=8843.658 temperature=498.637 | | Etotal =-11360.305 grad(E)=34.954 E(BOND)=2649.349 E(ANGL)=2492.018 | | E(DIHE)=1864.844 E(IMPR)=192.912 E(VDW )=380.469 E(ELEC)=-19034.672 | | E(HARM)=0.000 E(CDIH)=25.962 E(NCS )=0.000 E(NOE )=68.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2474.912 E(kin)=8874.788 temperature=500.392 | | Etotal =-11349.700 grad(E)=34.672 E(BOND)=2680.932 E(ANGL)=2437.461 | | E(DIHE)=1868.388 E(IMPR)=195.280 E(VDW )=416.752 E(ELEC)=-19041.689 | | E(HARM)=0.000 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=74.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.414 E(kin)=43.694 temperature=2.464 | | Etotal =48.075 grad(E)=0.216 E(BOND)=40.073 E(ANGL)=33.064 | | E(DIHE)=7.008 E(IMPR)=2.528 E(VDW )=38.234 E(ELEC)=57.871 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=7.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2060.995 E(kin)=8880.635 temperature=500.721 | | Etotal =-10941.630 grad(E)=34.813 E(BOND)=2712.771 E(ANGL)=2432.730 | | E(DIHE)=1973.182 E(IMPR)=198.216 E(VDW )=583.389 E(ELEC)=-18937.467 | | E(HARM)=0.000 E(CDIH)=22.749 E(NCS )=0.000 E(NOE )=72.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=622.270 E(kin)=53.438 temperature=3.013 | | Etotal =608.021 grad(E)=0.573 E(BOND)=96.653 E(ANGL)=59.220 | | E(DIHE)=126.783 E(IMPR)=14.012 E(VDW )=131.840 E(ELEC)=371.329 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=10.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2417.763 E(kin)=8868.126 temperature=500.016 | | Etotal =-11285.889 grad(E)=35.301 E(BOND)=2705.551 E(ANGL)=2361.918 | | E(DIHE)=1885.073 E(IMPR)=196.851 E(VDW )=309.032 E(ELEC)=-18837.990 | | E(HARM)=0.000 E(CDIH)=20.443 E(NCS )=0.000 E(NOE )=73.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2501.143 E(kin)=8858.042 temperature=499.448 | | Etotal =-11359.185 grad(E)=34.715 E(BOND)=2681.370 E(ANGL)=2404.101 | | E(DIHE)=1868.355 E(IMPR)=193.689 E(VDW )=366.507 E(ELEC)=-18962.830 | | E(HARM)=0.000 E(CDIH)=20.398 E(NCS )=0.000 E(NOE )=69.224 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.766 E(kin)=50.903 temperature=2.870 | | Etotal =70.158 grad(E)=0.367 E(BOND)=44.753 E(ANGL)=35.421 | | E(DIHE)=19.054 E(IMPR)=2.513 E(VDW )=32.832 E(ELEC)=79.090 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2078.601 E(kin)=8879.731 temperature=500.670 | | Etotal =-10958.332 grad(E)=34.809 E(BOND)=2711.515 E(ANGL)=2431.585 | | E(DIHE)=1968.989 E(IMPR)=198.035 E(VDW )=574.714 E(ELEC)=-18938.482 | | E(HARM)=0.000 E(CDIH)=22.655 E(NCS )=0.000 E(NOE )=72.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=615.831 E(kin)=53.522 temperature=3.018 | | Etotal =601.493 grad(E)=0.567 E(BOND)=95.321 E(ANGL)=58.723 | | E(DIHE)=125.967 E(IMPR)=13.767 E(VDW )=136.147 E(ELEC)=364.205 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=9.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2582.412 E(kin)=8859.698 temperature=499.541 | | Etotal =-11442.110 grad(E)=34.770 E(BOND)=2700.213 E(ANGL)=2383.470 | | E(DIHE)=1871.154 E(IMPR)=196.408 E(VDW )=360.310 E(ELEC)=-19048.246 | | E(HARM)=0.000 E(CDIH)=28.857 E(NCS )=0.000 E(NOE )=65.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2523.943 E(kin)=8885.272 temperature=500.983 | | Etotal =-11409.216 grad(E)=34.731 E(BOND)=2685.407 E(ANGL)=2400.138 | | E(DIHE)=1878.483 E(IMPR)=200.710 E(VDW )=348.854 E(ELEC)=-19010.084 | | E(HARM)=0.000 E(CDIH)=19.157 E(NCS )=0.000 E(NOE )=68.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.309 E(kin)=47.270 temperature=2.665 | | Etotal =75.203 grad(E)=0.279 E(BOND)=41.218 E(ANGL)=34.389 | | E(DIHE)=8.711 E(IMPR)=4.439 E(VDW )=45.823 E(ELEC)=79.679 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=12.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2095.730 E(kin)=8879.944 temperature=500.682 | | Etotal =-10975.674 grad(E)=34.806 E(BOND)=2710.511 E(ANGL)=2430.375 | | E(DIHE)=1965.508 E(IMPR)=198.137 E(VDW )=566.027 E(ELEC)=-18941.235 | | E(HARM)=0.000 E(CDIH)=22.520 E(NCS )=0.000 E(NOE )=72.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=610.049 E(kin)=53.306 temperature=3.006 | | Etotal =596.334 grad(E)=0.559 E(BOND)=93.953 E(ANGL)=58.291 | | E(DIHE)=124.752 E(IMPR)=13.538 E(VDW )=140.678 E(ELEC)=357.739 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=10.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2597.601 E(kin)=8918.383 temperature=502.850 | | Etotal =-11515.984 grad(E)=34.500 E(BOND)=2728.499 E(ANGL)=2315.583 | | E(DIHE)=1890.162 E(IMPR)=186.682 E(VDW )=344.883 E(ELEC)=-19088.007 | | E(HARM)=0.000 E(CDIH)=20.282 E(NCS )=0.000 E(NOE )=85.934 | | 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)=-2559.001 E(kin)=8871.683 temperature=500.217 | | Etotal =-11430.685 grad(E)=34.688 E(BOND)=2678.620 E(ANGL)=2392.752 | | E(DIHE)=1881.347 E(IMPR)=189.084 E(VDW )=348.013 E(ELEC)=-19020.531 | | E(HARM)=0.000 E(CDIH)=23.099 E(NCS )=0.000 E(NOE )=76.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.500 E(kin)=48.973 temperature=2.761 | | Etotal =61.098 grad(E)=0.157 E(BOND)=34.271 E(ANGL)=47.854 | | E(DIHE)=10.980 E(IMPR)=3.019 E(VDW )=32.925 E(ELEC)=51.635 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=10.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2112.888 E(kin)=8879.638 temperature=500.665 | | Etotal =-10992.526 grad(E)=34.802 E(BOND)=2709.329 E(ANGL)=2428.982 | | E(DIHE)=1962.391 E(IMPR)=197.802 E(VDW )=557.952 E(ELEC)=-18944.172 | | E(HARM)=0.000 E(CDIH)=22.542 E(NCS )=0.000 E(NOE )=72.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=605.055 E(kin)=53.175 temperature=2.998 | | Etotal =591.579 grad(E)=0.549 E(BOND)=92.628 E(ANGL)=58.372 | | E(DIHE)=123.466 E(IMPR)=13.407 E(VDW )=144.197 E(ELEC)=351.511 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=10.169 | | 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 699873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2519.380 E(kin)=8883.422 temperature=500.879 | | Etotal =-11402.801 grad(E)=34.126 E(BOND)=2660.077 E(ANGL)=2380.495 | | E(DIHE)=1874.549 E(IMPR)=183.326 E(VDW )=437.678 E(ELEC)=-19027.153 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=72.019 | | 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)=-2551.112 E(kin)=8855.203 temperature=499.287 | | Etotal =-11406.315 grad(E)=34.689 E(BOND)=2671.086 E(ANGL)=2378.886 | | E(DIHE)=1873.130 E(IMPR)=185.526 E(VDW )=407.624 E(ELEC)=-19015.966 | | E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=72.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.279 E(kin)=46.673 temperature=2.632 | | Etotal =59.282 grad(E)=0.308 E(BOND)=40.054 E(ANGL)=37.390 | | E(DIHE)=7.044 E(IMPR)=5.538 E(VDW )=25.211 E(ELEC)=40.605 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=9.005 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2128.539 E(kin)=8878.765 temperature=500.616 | | Etotal =-11007.304 grad(E)=34.798 E(BOND)=2707.964 E(ANGL)=2427.193 | | E(DIHE)=1959.203 E(IMPR)=197.364 E(VDW )=552.584 E(ELEC)=-18946.736 | | E(HARM)=0.000 E(CDIH)=22.473 E(NCS )=0.000 E(NOE )=72.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=599.740 E(kin)=53.150 temperature=2.997 | | Etotal =586.080 grad(E)=0.543 E(BOND)=91.549 E(ANGL)=58.498 | | E(DIHE)=122.375 E(IMPR)=13.402 E(VDW )=144.399 E(ELEC)=345.519 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=10.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2509.664 E(kin)=8894.410 temperature=501.498 | | Etotal =-11404.074 grad(E)=34.568 E(BOND)=2661.100 E(ANGL)=2389.228 | | E(DIHE)=1847.561 E(IMPR)=199.964 E(VDW )=445.290 E(ELEC)=-19031.433 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=68.895 | | 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)=-2527.955 E(kin)=8868.750 temperature=500.051 | | Etotal =-11396.705 grad(E)=34.648 E(BOND)=2679.963 E(ANGL)=2371.010 | | E(DIHE)=1853.654 E(IMPR)=189.027 E(VDW )=386.368 E(ELEC)=-18966.118 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=70.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.467 E(kin)=40.446 temperature=2.280 | | Etotal =47.482 grad(E)=0.213 E(BOND)=35.025 E(ANGL)=35.917 | | E(DIHE)=10.445 E(IMPR)=3.938 E(VDW )=35.764 E(ELEC)=61.046 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=6.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2142.312 E(kin)=8878.420 temperature=500.597 | | Etotal =-11020.732 grad(E)=34.793 E(BOND)=2706.998 E(ANGL)=2425.255 | | E(DIHE)=1955.563 E(IMPR)=197.076 E(VDW )=546.852 E(ELEC)=-18947.405 | | E(HARM)=0.000 E(CDIH)=22.346 E(NCS )=0.000 E(NOE )=72.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=593.824 E(kin)=52.795 temperature=2.977 | | Etotal =580.320 grad(E)=0.536 E(BOND)=90.336 E(ANGL)=58.767 | | E(DIHE)=121.794 E(IMPR)=13.276 E(VDW )=145.245 E(ELEC)=339.718 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2558.535 E(kin)=8832.243 temperature=497.993 | | Etotal =-11390.778 grad(E)=34.652 E(BOND)=2645.967 E(ANGL)=2374.155 | | E(DIHE)=1872.446 E(IMPR)=171.284 E(VDW )=431.611 E(ELEC)=-18971.287 | | E(HARM)=0.000 E(CDIH)=16.691 E(NCS )=0.000 E(NOE )=68.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2561.909 E(kin)=8872.952 temperature=500.288 | | Etotal =-11434.860 grad(E)=34.540 E(BOND)=2669.177 E(ANGL)=2355.182 | | E(DIHE)=1857.116 E(IMPR)=192.385 E(VDW )=420.873 E(ELEC)=-19019.472 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=71.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.526 E(kin)=35.222 temperature=1.986 | | Etotal =30.408 grad(E)=0.109 E(BOND)=36.524 E(ANGL)=29.506 | | E(DIHE)=7.492 E(IMPR)=12.458 E(VDW )=20.674 E(ELEC)=49.069 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2156.298 E(kin)=8878.238 temperature=500.586 | | Etotal =-11034.536 grad(E)=34.784 E(BOND)=2705.737 E(ANGL)=2422.920 | | E(DIHE)=1952.282 E(IMPR)=196.920 E(VDW )=542.653 E(ELEC)=-18949.807 | | E(HARM)=0.000 E(CDIH)=22.221 E(NCS )=0.000 E(NOE )=72.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=588.689 E(kin)=52.313 temperature=2.950 | | Etotal =575.415 grad(E)=0.529 E(BOND)=89.326 E(ANGL)=59.377 | | E(DIHE)=121.052 E(IMPR)=13.277 E(VDW )=144.632 E(ELEC)=334.378 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=9.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2572.992 E(kin)=8745.421 temperature=493.098 | | Etotal =-11318.412 grad(E)=34.977 E(BOND)=2709.716 E(ANGL)=2389.223 | | E(DIHE)=1891.460 E(IMPR)=181.160 E(VDW )=407.088 E(ELEC)=-18981.981 | | E(HARM)=0.000 E(CDIH)=21.041 E(NCS )=0.000 E(NOE )=63.881 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2559.281 E(kin)=8868.886 temperature=500.059 | | Etotal =-11428.167 grad(E)=34.557 E(BOND)=2669.936 E(ANGL)=2360.905 | | E(DIHE)=1873.649 E(IMPR)=181.622 E(VDW )=435.074 E(ELEC)=-19032.576 | | E(HARM)=0.000 E(CDIH)=22.043 E(NCS )=0.000 E(NOE )=61.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.522 E(kin)=61.020 temperature=3.441 | | Etotal =72.518 grad(E)=0.320 E(BOND)=49.705 E(ANGL)=33.911 | | E(DIHE)=6.836 E(IMPR)=3.889 E(VDW )=36.508 E(ELEC)=41.977 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2169.298 E(kin)=8877.936 temperature=500.569 | | Etotal =-11047.234 grad(E)=34.777 E(BOND)=2704.582 E(ANGL)=2420.919 | | E(DIHE)=1949.745 E(IMPR)=196.426 E(VDW )=539.182 E(ELEC)=-18952.477 | | E(HARM)=0.000 E(CDIH)=22.215 E(NCS )=0.000 E(NOE )=72.172 | | 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 1550 steps ----------------------- | E(kin)+E(total)=583.531 E(kin)=52.643 temperature=2.968 | | Etotal =570.463 grad(E)=0.525 E(BOND)=88.552 E(ANGL)=59.742 | | E(DIHE)=119.897 E(IMPR)=13.356 E(VDW )=143.694 E(ELEC)=329.352 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=10.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2504.537 E(kin)=8912.708 temperature=502.530 | | Etotal =-11417.245 grad(E)=34.214 E(BOND)=2582.226 E(ANGL)=2375.115 | | E(DIHE)=1850.143 E(IMPR)=209.023 E(VDW )=368.355 E(ELEC)=-18898.690 | | E(HARM)=0.000 E(CDIH)=19.622 E(NCS )=0.000 E(NOE )=76.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2500.155 E(kin)=8861.081 temperature=499.619 | | Etotal =-11361.236 grad(E)=34.622 E(BOND)=2673.048 E(ANGL)=2358.851 | | E(DIHE)=1878.109 E(IMPR)=186.277 E(VDW )=320.683 E(ELEC)=-18869.232 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=70.246 | | 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)=21.645 E(kin)=47.375 temperature=2.671 | | Etotal =43.175 grad(E)=0.191 E(BOND)=46.491 E(ANGL)=37.910 | | E(DIHE)=12.222 E(IMPR)=14.010 E(VDW )=36.674 E(ELEC)=47.208 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=4.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2179.637 E(kin)=8877.409 temperature=500.540 | | Etotal =-11057.046 grad(E)=34.772 E(BOND)=2703.597 E(ANGL)=2418.979 | | E(DIHE)=1947.506 E(IMPR)=196.109 E(VDW )=532.354 E(ELEC)=-18949.876 | | E(HARM)=0.000 E(CDIH)=22.170 E(NCS )=0.000 E(NOE )=72.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=577.232 E(kin)=52.568 temperature=2.964 | | Etotal =564.182 grad(E)=0.519 E(BOND)=87.716 E(ANGL)=60.159 | | E(DIHE)=118.685 E(IMPR)=13.493 E(VDW )=146.595 E(ELEC)=324.596 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=9.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2535.108 E(kin)=8800.050 temperature=496.178 | | Etotal =-11335.158 grad(E)=34.705 E(BOND)=2658.123 E(ANGL)=2381.116 | | E(DIHE)=1865.533 E(IMPR)=186.802 E(VDW )=368.896 E(ELEC)=-18892.314 | | E(HARM)=0.000 E(CDIH)=22.537 E(NCS )=0.000 E(NOE )=74.149 | | 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)=-2498.738 E(kin)=8869.700 temperature=500.105 | | Etotal =-11368.438 grad(E)=34.706 E(BOND)=2683.366 E(ANGL)=2370.104 | | E(DIHE)=1852.109 E(IMPR)=189.230 E(VDW )=325.344 E(ELEC)=-18874.225 | | E(HARM)=0.000 E(CDIH)=16.472 E(NCS )=0.000 E(NOE )=69.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.399 E(kin)=49.587 temperature=2.796 | | Etotal =52.999 grad(E)=0.347 E(BOND)=46.846 E(ANGL)=35.108 | | E(DIHE)=7.524 E(IMPR)=6.806 E(VDW )=30.360 E(ELEC)=48.022 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=6.497 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2189.307 E(kin)=8877.176 temperature=500.526 | | Etotal =-11066.483 grad(E)=34.770 E(BOND)=2702.984 E(ANGL)=2417.498 | | E(DIHE)=1944.616 E(IMPR)=195.901 E(VDW )=526.081 E(ELEC)=-18947.583 | | E(HARM)=0.000 E(CDIH)=21.998 E(NCS )=0.000 E(NOE )=72.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=571.050 E(kin)=52.497 temperature=2.960 | | Etotal =558.203 grad(E)=0.515 E(BOND)=86.830 E(ANGL)=60.141 | | E(DIHE)=118.019 E(IMPR)=13.391 E(VDW )=148.748 E(ELEC)=320.012 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=9.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2410.494 E(kin)=8891.852 temperature=501.354 | | Etotal =-11302.347 grad(E)=34.721 E(BOND)=2669.508 E(ANGL)=2411.828 | | E(DIHE)=1857.690 E(IMPR)=179.712 E(VDW )=390.775 E(ELEC)=-18883.125 | | E(HARM)=0.000 E(CDIH)=14.742 E(NCS )=0.000 E(NOE )=56.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.684 E(kin)=8853.979 temperature=499.218 | | Etotal =-11302.663 grad(E)=34.820 E(BOND)=2701.668 E(ANGL)=2351.961 | | E(DIHE)=1868.549 E(IMPR)=187.827 E(VDW )=372.097 E(ELEC)=-18875.513 | | E(HARM)=0.000 E(CDIH)=19.967 E(NCS )=0.000 E(NOE )=70.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.413 E(kin)=37.650 temperature=2.123 | | Etotal =40.880 grad(E)=0.201 E(BOND)=42.211 E(ANGL)=38.745 | | E(DIHE)=6.025 E(IMPR)=5.725 E(VDW )=40.010 E(ELEC)=32.134 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=15.906 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2196.936 E(kin)=8876.493 temperature=500.488 | | Etotal =-11073.429 grad(E)=34.772 E(BOND)=2702.945 E(ANGL)=2415.571 | | E(DIHE)=1942.378 E(IMPR)=195.663 E(VDW )=521.552 E(ELEC)=-18945.463 | | E(HARM)=0.000 E(CDIH)=21.938 E(NCS )=0.000 E(NOE )=71.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=564.313 E(kin)=52.268 temperature=2.947 | | Etotal =551.423 grad(E)=0.508 E(BOND)=85.850 E(ANGL)=60.641 | | E(DIHE)=116.983 E(IMPR)=13.300 E(VDW )=148.994 E(ELEC)=315.554 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2436.759 E(kin)=8874.725 temperature=500.388 | | Etotal =-11311.484 grad(E)=35.140 E(BOND)=2708.143 E(ANGL)=2335.710 | | E(DIHE)=1895.424 E(IMPR)=208.067 E(VDW )=342.727 E(ELEC)=-18907.303 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=88.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.943 E(kin)=8873.848 temperature=500.339 | | Etotal =-11322.791 grad(E)=34.828 E(BOND)=2695.460 E(ANGL)=2380.863 | | E(DIHE)=1859.191 E(IMPR)=196.478 E(VDW )=336.226 E(ELEC)=-18880.954 | | E(HARM)=0.000 E(CDIH)=19.617 E(NCS )=0.000 E(NOE )=70.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.830 E(kin)=42.011 temperature=2.369 | | Etotal =41.536 grad(E)=0.283 E(BOND)=38.505 E(ANGL)=36.745 | | E(DIHE)=15.742 E(IMPR)=8.137 E(VDW )=35.202 E(ELEC)=37.071 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=10.345 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2204.136 E(kin)=8876.418 temperature=500.484 | | Etotal =-11080.554 grad(E)=34.773 E(BOND)=2702.731 E(ANGL)=2414.579 | | E(DIHE)=1940.002 E(IMPR)=195.687 E(VDW )=516.257 E(ELEC)=-18943.620 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=71.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=557.782 E(kin)=52.005 temperature=2.932 | | Etotal =545.119 grad(E)=0.503 E(BOND)=84.873 E(ANGL)=60.368 | | E(DIHE)=116.160 E(IMPR)=13.181 E(VDW )=150.179 E(ELEC)=311.262 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2354.821 E(kin)=8850.023 temperature=498.995 | | Etotal =-11204.844 grad(E)=35.061 E(BOND)=2660.938 E(ANGL)=2381.725 | | E(DIHE)=1917.760 E(IMPR)=198.620 E(VDW )=363.438 E(ELEC)=-18814.150 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=66.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.539 E(kin)=8856.008 temperature=499.333 | | Etotal =-11239.547 grad(E)=34.908 E(BOND)=2697.573 E(ANGL)=2359.707 | | E(DIHE)=1890.082 E(IMPR)=193.316 E(VDW )=353.054 E(ELEC)=-18819.286 | | E(HARM)=0.000 E(CDIH)=20.427 E(NCS )=0.000 E(NOE )=65.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.257 E(kin)=45.658 temperature=2.574 | | Etotal =59.873 grad(E)=0.249 E(BOND)=41.891 E(ANGL)=19.648 | | E(DIHE)=9.719 E(IMPR)=8.214 E(VDW )=22.549 E(ELEC)=51.987 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=8.988 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2209.119 E(kin)=8875.851 temperature=500.452 | | Etotal =-11084.970 grad(E)=34.777 E(BOND)=2702.588 E(ANGL)=2413.055 | | E(DIHE)=1938.615 E(IMPR)=195.621 E(VDW )=511.724 E(ELEC)=-18940.167 | | E(HARM)=0.000 E(CDIH)=21.832 E(NCS )=0.000 E(NOE )=71.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=550.827 E(kin)=51.947 temperature=2.929 | | Etotal =538.222 grad(E)=0.498 E(BOND)=83.981 E(ANGL)=60.292 | | E(DIHE)=114.840 E(IMPR)=13.074 E(VDW )=150.534 E(ELEC)=307.710 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=10.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2399.276 E(kin)=8898.116 temperature=501.707 | | Etotal =-11297.393 grad(E)=34.521 E(BOND)=2693.326 E(ANGL)=2346.933 | | E(DIHE)=1874.270 E(IMPR)=217.831 E(VDW )=367.504 E(ELEC)=-18892.056 | | E(HARM)=0.000 E(CDIH)=30.249 E(NCS )=0.000 E(NOE )=64.549 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2406.343 E(kin)=8872.863 temperature=500.283 | | Etotal =-11279.206 grad(E)=34.951 E(BOND)=2705.802 E(ANGL)=2375.806 | | E(DIHE)=1878.774 E(IMPR)=203.748 E(VDW )=382.915 E(ELEC)=-18922.193 | | E(HARM)=0.000 E(CDIH)=21.900 E(NCS )=0.000 E(NOE )=74.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.008 E(kin)=39.740 temperature=2.241 | | Etotal =43.582 grad(E)=0.253 E(BOND)=45.005 E(ANGL)=28.017 | | E(DIHE)=11.934 E(IMPR)=8.663 E(VDW )=29.143 E(ELEC)=62.969 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=12.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2214.450 E(kin)=8875.770 temperature=500.447 | | Etotal =-11090.220 grad(E)=34.782 E(BOND)=2702.675 E(ANGL)=2412.048 | | E(DIHE)=1936.998 E(IMPR)=195.840 E(VDW )=508.242 E(ELEC)=-18939.681 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=71.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=544.289 E(kin)=51.657 temperature=2.913 | | Etotal =531.881 grad(E)=0.494 E(BOND)=83.170 E(ANGL)=59.955 | | E(DIHE)=113.709 E(IMPR)=13.042 E(VDW )=150.025 E(ELEC)=303.714 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=10.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2387.533 E(kin)=8944.729 temperature=504.335 | | Etotal =-11332.261 grad(E)=34.664 E(BOND)=2648.952 E(ANGL)=2324.294 | | E(DIHE)=1895.861 E(IMPR)=189.354 E(VDW )=170.646 E(ELEC)=-18637.111 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=64.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.215 E(kin)=8868.140 temperature=500.017 | | Etotal =-11238.356 grad(E)=35.024 E(BOND)=2711.911 E(ANGL)=2367.587 | | E(DIHE)=1862.951 E(IMPR)=197.953 E(VDW )=307.611 E(ELEC)=-18774.948 | | E(HARM)=0.000 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=67.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.764 E(kin)=46.034 temperature=2.596 | | Etotal =50.684 grad(E)=0.210 E(BOND)=49.580 E(ANGL)=29.211 | | E(DIHE)=17.706 E(IMPR)=5.967 E(VDW )=58.190 E(ELEC)=70.165 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2218.549 E(kin)=8875.569 temperature=500.436 | | Etotal =-11094.118 grad(E)=34.788 E(BOND)=2702.918 E(ANGL)=2410.878 | | E(DIHE)=1935.049 E(IMPR)=195.896 E(VDW )=502.963 E(ELEC)=-18935.346 | | E(HARM)=0.000 E(CDIH)=21.815 E(NCS )=0.000 E(NOE )=71.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=537.674 E(kin)=51.532 temperature=2.906 | | Etotal =525.436 grad(E)=0.490 E(BOND)=82.475 E(ANGL)=59.775 | | E(DIHE)=112.864 E(IMPR)=12.910 E(VDW )=151.775 E(ELEC)=301.064 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=10.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2340.898 E(kin)=8854.070 temperature=499.224 | | Etotal =-11194.967 grad(E)=35.447 E(BOND)=2790.952 E(ANGL)=2347.207 | | E(DIHE)=1850.636 E(IMPR)=203.177 E(VDW )=306.475 E(ELEC)=-18783.486 | | E(HARM)=0.000 E(CDIH)=26.917 E(NCS )=0.000 E(NOE )=63.154 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2330.920 E(kin)=8863.244 temperature=499.741 | | Etotal =-11194.164 grad(E)=35.046 E(BOND)=2717.116 E(ANGL)=2399.143 | | E(DIHE)=1866.685 E(IMPR)=189.624 E(VDW )=225.642 E(ELEC)=-18676.222 | | E(HARM)=0.000 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=65.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.790 E(kin)=54.831 temperature=3.092 | | Etotal =55.206 grad(E)=0.238 E(BOND)=52.515 E(ANGL)=36.612 | | E(DIHE)=17.398 E(IMPR)=7.772 E(VDW )=45.295 E(ELEC)=36.993 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=7.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2221.430 E(kin)=8875.253 temperature=500.418 | | Etotal =-11096.683 grad(E)=34.795 E(BOND)=2703.282 E(ANGL)=2410.577 | | E(DIHE)=1933.296 E(IMPR)=195.735 E(VDW )=495.852 E(ELEC)=-18928.702 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=71.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=531.055 E(kin)=51.656 temperature=2.913 | | Etotal =518.972 grad(E)=0.487 E(BOND)=81.874 E(ANGL)=59.323 | | E(DIHE)=111.965 E(IMPR)=12.842 E(VDW )=156.266 E(ELEC)=300.047 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2370.941 E(kin)=8896.449 temperature=501.613 | | Etotal =-11267.391 grad(E)=34.886 E(BOND)=2677.041 E(ANGL)=2443.049 | | E(DIHE)=1846.146 E(IMPR)=187.247 E(VDW )=346.483 E(ELEC)=-18848.370 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=62.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.280 E(kin)=8870.866 temperature=500.171 | | Etotal =-11229.146 grad(E)=35.071 E(BOND)=2721.265 E(ANGL)=2359.066 | | E(DIHE)=1859.786 E(IMPR)=197.397 E(VDW )=341.630 E(ELEC)=-18801.178 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=74.917 | | 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)=17.895 E(kin)=51.580 temperature=2.908 | | Etotal =53.106 grad(E)=0.292 E(BOND)=46.415 E(ANGL)=41.310 | | E(DIHE)=8.506 E(IMPR)=5.821 E(VDW )=25.268 E(ELEC)=42.031 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=8.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2224.851 E(kin)=8875.144 temperature=500.412 | | Etotal =-11099.995 grad(E)=34.802 E(BOND)=2703.732 E(ANGL)=2409.290 | | E(DIHE)=1931.458 E(IMPR)=195.777 E(VDW )=491.996 E(ELEC)=-18925.513 | | E(HARM)=0.000 E(CDIH)=21.633 E(NCS )=0.000 E(NOE )=71.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=524.818 E(kin)=51.658 temperature=2.913 | | Etotal =512.929 grad(E)=0.485 E(BOND)=81.226 E(ANGL)=59.486 | | E(DIHE)=111.159 E(IMPR)=12.716 E(VDW )=156.218 E(ELEC)=297.015 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=10.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.02968 -0.01986 0.02348 ang. mom. [amu A/ps] : 242437.31530 -43361.14294-266158.13374 kin. ener. [Kcal/mol] : 0.64939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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 15038 exclusions, 5050 interactions(1-4) and 9988 GB exclusions NBONDS: found 684719 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)=-1069.055 E(kin)=8875.268 temperature=500.419 | | Etotal =-9944.323 grad(E)=34.426 E(BOND)=2630.492 E(ANGL)=2507.002 | | E(DIHE)=3076.910 E(IMPR)=262.146 E(VDW )=346.483 E(ELEC)=-18848.370 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=62.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1084.929 E(kin)=8918.546 temperature=502.859 | | Etotal =-10003.476 grad(E)=35.448 E(BOND)=2778.844 E(ANGL)=2443.259 | | E(DIHE)=2921.798 E(IMPR)=233.117 E(VDW )=332.426 E(ELEC)=-18823.475 | | E(HARM)=0.000 E(CDIH)=31.507 E(NCS )=0.000 E(NOE )=79.047 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1034.615 E(kin)=8874.014 temperature=500.348 | | Etotal =-9908.628 grad(E)=35.477 E(BOND)=2768.141 E(ANGL)=2498.495 | | E(DIHE)=2968.167 E(IMPR)=245.028 E(VDW )=313.961 E(ELEC)=-18802.086 | | E(HARM)=0.000 E(CDIH)=21.229 E(NCS )=0.000 E(NOE )=78.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.172 E(kin)=59.727 temperature=3.368 | | Etotal =67.162 grad(E)=0.352 E(BOND)=48.843 E(ANGL)=44.426 | | E(DIHE)=39.492 E(IMPR)=10.223 E(VDW )=29.379 E(ELEC)=77.696 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=10.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1126.967 E(kin)=8873.673 temperature=500.329 | | Etotal =-10000.640 grad(E)=35.894 E(BOND)=2819.414 E(ANGL)=2481.644 | | E(DIHE)=2946.534 E(IMPR)=241.648 E(VDW )=370.117 E(ELEC)=-18953.564 | | E(HARM)=0.000 E(CDIH)=23.343 E(NCS )=0.000 E(NOE )=70.223 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1079.880 E(kin)=8874.500 temperature=500.376 | | Etotal =-9954.380 grad(E)=35.400 E(BOND)=2763.939 E(ANGL)=2476.183 | | E(DIHE)=2941.188 E(IMPR)=230.655 E(VDW )=426.780 E(ELEC)=-18885.324 | | E(HARM)=0.000 E(CDIH)=20.806 E(NCS )=0.000 E(NOE )=71.393 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.592 E(kin)=62.380 temperature=3.517 | | Etotal =73.707 grad(E)=0.387 E(BOND)=49.072 E(ANGL)=43.437 | | E(DIHE)=17.533 E(IMPR)=4.952 E(VDW )=50.663 E(ELEC)=36.168 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=6.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1057.247 E(kin)=8874.257 temperature=500.362 | | Etotal =-9931.504 grad(E)=35.439 E(BOND)=2766.040 E(ANGL)=2487.339 | | E(DIHE)=2954.677 E(IMPR)=237.842 E(VDW )=370.370 E(ELEC)=-18843.705 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=74.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=38.920 E(kin)=61.068 temperature=3.443 | | Etotal =74.128 grad(E)=0.372 E(BOND)=49.003 E(ANGL)=45.329 | | E(DIHE)=33.399 E(IMPR)=10.778 E(VDW )=69.979 E(ELEC)=73.516 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=9.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1261.162 E(kin)=8866.237 temperature=499.910 | | Etotal =-10127.400 grad(E)=35.376 E(BOND)=2744.781 E(ANGL)=2532.024 | | E(DIHE)=2903.598 E(IMPR)=256.805 E(VDW )=374.552 E(ELEC)=-19052.359 | | E(HARM)=0.000 E(CDIH)=25.960 E(NCS )=0.000 E(NOE )=87.237 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1241.925 E(kin)=8882.826 temperature=500.845 | | Etotal =-10124.751 grad(E)=35.246 E(BOND)=2747.716 E(ANGL)=2492.915 | | E(DIHE)=2929.909 E(IMPR)=238.456 E(VDW )=352.178 E(ELEC)=-18990.556 | | E(HARM)=0.000 E(CDIH)=21.080 E(NCS )=0.000 E(NOE )=83.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.374 E(kin)=70.567 temperature=3.979 | | Etotal =74.361 grad(E)=0.473 E(BOND)=45.449 E(ANGL)=41.376 | | E(DIHE)=8.367 E(IMPR)=11.013 E(VDW )=30.165 E(ELEC)=40.798 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=5.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1118.807 E(kin)=8877.113 temperature=500.523 | | Etotal =-9995.920 grad(E)=35.374 E(BOND)=2759.932 E(ANGL)=2489.198 | | E(DIHE)=2946.421 E(IMPR)=238.046 E(VDW )=364.306 E(ELEC)=-18892.655 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=77.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.852 E(kin)=64.517 temperature=3.638 | | Etotal =117.496 grad(E)=0.418 E(BOND)=48.621 E(ANGL)=44.129 | | E(DIHE)=30.055 E(IMPR)=10.861 E(VDW )=60.345 E(ELEC)=94.605 | | E(HARM)=0.000 E(CDIH)=6.461 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 688628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1339.371 E(kin)=8730.706 temperature=492.268 | | Etotal =-10070.077 grad(E)=35.748 E(BOND)=2799.630 E(ANGL)=2531.166 | | E(DIHE)=2937.033 E(IMPR)=228.801 E(VDW )=469.352 E(ELEC)=-19128.010 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=79.556 | | 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)=-1288.855 E(kin)=8875.945 temperature=500.457 | | Etotal =-10164.800 grad(E)=35.232 E(BOND)=2734.976 E(ANGL)=2499.676 | | E(DIHE)=2921.782 E(IMPR)=252.801 E(VDW )=366.389 E(ELEC)=-19031.005 | | E(HARM)=0.000 E(CDIH)=23.020 E(NCS )=0.000 E(NOE )=67.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.497 E(kin)=56.933 temperature=3.210 | | Etotal =70.472 grad(E)=0.377 E(BOND)=40.289 E(ANGL)=53.928 | | E(DIHE)=11.368 E(IMPR)=10.035 E(VDW )=42.708 E(ELEC)=44.769 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1161.319 E(kin)=8876.821 temperature=500.506 | | Etotal =-10038.140 grad(E)=35.339 E(BOND)=2753.693 E(ANGL)=2491.817 | | E(DIHE)=2940.261 E(IMPR)=241.735 E(VDW )=364.827 E(ELEC)=-18927.243 | | E(HARM)=0.000 E(CDIH)=21.534 E(NCS )=0.000 E(NOE )=75.235 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.794 E(kin)=62.709 temperature=3.536 | | Etotal =130.166 grad(E)=0.413 E(BOND)=47.912 E(ANGL)=46.991 | | E(DIHE)=28.699 E(IMPR)=12.428 E(VDW )=56.462 E(ELEC)=103.935 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=9.991 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.03867 0.05255 -0.01291 ang. mom. [amu A/ps] : 128580.74706 -14683.11256 -97716.53296 kin. ener. [Kcal/mol] : 1.57256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-1452.815 E(kin)=8508.419 temperature=479.735 | | Etotal =-9961.234 grad(E)=35.287 E(BOND)=2750.119 E(ANGL)=2597.999 | | E(DIHE)=2937.033 E(IMPR)=320.321 E(VDW )=469.352 E(ELEC)=-19128.010 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=79.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2058.793 E(kin)=8364.413 temperature=471.615 | | Etotal =-10423.206 grad(E)=35.258 E(BOND)=2755.244 E(ANGL)=2367.549 | | E(DIHE)=2892.947 E(IMPR)=277.639 E(VDW )=340.246 E(ELEC)=-19151.400 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=77.609 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.007 E(kin)=8497.374 temperature=479.112 | | Etotal =-10307.381 grad(E)=35.213 E(BOND)=2727.923 E(ANGL)=2420.427 | | E(DIHE)=2909.625 E(IMPR)=281.003 E(VDW )=336.103 E(ELEC)=-19073.113 | | E(HARM)=0.000 E(CDIH)=19.575 E(NCS )=0.000 E(NOE )=71.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.156 E(kin)=52.721 temperature=2.973 | | Etotal =168.325 grad(E)=0.270 E(BOND)=45.941 E(ANGL)=62.115 | | E(DIHE)=12.679 E(IMPR)=12.212 E(VDW )=58.749 E(ELEC)=37.024 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=6.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2071.214 E(kin)=8433.992 temperature=475.538 | | Etotal =-10505.205 grad(E)=35.128 E(BOND)=2777.308 E(ANGL)=2301.737 | | E(DIHE)=2920.229 E(IMPR)=261.622 E(VDW )=530.387 E(ELEC)=-19392.498 | | E(HARM)=0.000 E(CDIH)=14.087 E(NCS )=0.000 E(NOE )=81.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.313 E(kin)=8427.136 temperature=475.152 | | Etotal =-10528.450 grad(E)=34.928 E(BOND)=2708.733 E(ANGL)=2331.615 | | E(DIHE)=2898.548 E(IMPR)=261.264 E(VDW )=441.254 E(ELEC)=-19264.344 | | E(HARM)=0.000 E(CDIH)=19.253 E(NCS )=0.000 E(NOE )=75.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.449 E(kin)=46.377 temperature=2.615 | | Etotal =53.791 grad(E)=0.236 E(BOND)=49.087 E(ANGL)=38.663 | | E(DIHE)=13.904 E(IMPR)=8.977 E(VDW )=47.814 E(ELEC)=57.505 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=7.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1955.660 E(kin)=8462.255 temperature=477.132 | | Etotal =-10417.915 grad(E)=35.071 E(BOND)=2718.328 E(ANGL)=2376.021 | | E(DIHE)=2904.086 E(IMPR)=271.133 E(VDW )=388.678 E(ELEC)=-19168.728 | | E(HARM)=0.000 E(CDIH)=19.414 E(NCS )=0.000 E(NOE )=73.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.770 E(kin)=60.815 temperature=3.429 | | Etotal =166.827 grad(E)=0.291 E(BOND)=48.499 E(ANGL)=68.180 | | E(DIHE)=14.413 E(IMPR)=14.569 E(VDW )=75.054 E(ELEC)=107.150 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2085.305 E(kin)=8402.331 temperature=473.753 | | Etotal =-10487.635 grad(E)=35.009 E(BOND)=2752.979 E(ANGL)=2376.138 | | E(DIHE)=2893.088 E(IMPR)=252.904 E(VDW )=550.415 E(ELEC)=-19414.769 | | E(HARM)=0.000 E(CDIH)=23.354 E(NCS )=0.000 E(NOE )=78.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2088.513 E(kin)=8425.383 temperature=475.053 | | Etotal =-10513.895 grad(E)=34.937 E(BOND)=2703.994 E(ANGL)=2348.555 | | E(DIHE)=2895.699 E(IMPR)=265.123 E(VDW )=476.136 E(ELEC)=-19291.619 | | E(HARM)=0.000 E(CDIH)=17.838 E(NCS )=0.000 E(NOE )=70.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.462 E(kin)=36.143 temperature=2.038 | | Etotal =36.719 grad(E)=0.159 E(BOND)=36.968 E(ANGL)=26.265 | | E(DIHE)=7.456 E(IMPR)=11.661 E(VDW )=84.089 E(ELEC)=77.413 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1999.944 E(kin)=8449.964 temperature=476.439 | | Etotal =-10449.909 grad(E)=35.026 E(BOND)=2713.550 E(ANGL)=2366.866 | | E(DIHE)=2901.291 E(IMPR)=269.130 E(VDW )=417.831 E(ELEC)=-19209.692 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=72.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.188 E(kin)=56.597 temperature=3.191 | | Etotal =145.088 grad(E)=0.262 E(BOND)=45.489 E(ANGL)=59.132 | | E(DIHE)=13.139 E(IMPR)=13.959 E(VDW )=88.386 E(ELEC)=114.051 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=7.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2102.305 E(kin)=8369.787 temperature=471.918 | | Etotal =-10472.091 grad(E)=34.899 E(BOND)=2736.602 E(ANGL)=2347.040 | | E(DIHE)=2927.817 E(IMPR)=241.463 E(VDW )=356.583 E(ELEC)=-19168.522 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=63.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.286 E(kin)=8425.849 temperature=475.079 | | Etotal =-10523.135 grad(E)=34.839 E(BOND)=2698.178 E(ANGL)=2361.011 | | E(DIHE)=2904.368 E(IMPR)=250.605 E(VDW )=444.947 E(ELEC)=-19275.982 | | E(HARM)=0.000 E(CDIH)=17.792 E(NCS )=0.000 E(NOE )=75.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.004 E(kin)=50.639 temperature=2.855 | | Etotal =54.908 grad(E)=0.302 E(BOND)=39.299 E(ANGL)=47.750 | | E(DIHE)=16.800 E(IMPR)=8.420 E(VDW )=68.127 E(ELEC)=74.717 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2024.280 E(kin)=8443.935 temperature=476.099 | | Etotal =-10468.215 grad(E)=34.979 E(BOND)=2709.707 E(ANGL)=2365.402 | | E(DIHE)=2902.060 E(IMPR)=264.499 E(VDW )=424.610 E(ELEC)=-19226.264 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=73.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.128 E(kin)=56.148 temperature=3.166 | | Etotal =132.466 grad(E)=0.285 E(BOND)=44.524 E(ANGL)=56.559 | | E(DIHE)=14.206 E(IMPR)=15.107 E(VDW )=84.601 E(ELEC)=109.432 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=8.253 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.04318 -0.00932 -0.01156 ang. mom. [amu A/ps] :-226392.02967 145301.41672-279911.22305 kin. ener. [Kcal/mol] : 0.74125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-2361.328 E(kin)=7998.586 temperature=450.988 | | Etotal =-10359.914 grad(E)=34.507 E(BOND)=2689.067 E(ANGL)=2410.166 | | E(DIHE)=2927.817 E(IMPR)=338.048 E(VDW )=356.583 E(ELEC)=-19168.522 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=63.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2895.048 E(kin)=7992.225 temperature=450.630 | | Etotal =-10887.273 grad(E)=33.971 E(BOND)=2648.775 E(ANGL)=2240.568 | | E(DIHE)=2862.835 E(IMPR)=284.046 E(VDW )=413.762 E(ELEC)=-19439.723 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=81.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.894 E(kin)=8046.059 temperature=453.665 | | Etotal =-10725.953 grad(E)=34.106 E(BOND)=2629.466 E(ANGL)=2272.168 | | E(DIHE)=2909.483 E(IMPR)=303.351 E(VDW )=398.359 E(ELEC)=-19330.681 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=74.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.893 E(kin)=46.930 temperature=2.646 | | Etotal =147.777 grad(E)=0.218 E(BOND)=40.984 E(ANGL)=54.452 | | E(DIHE)=22.381 E(IMPR)=12.463 E(VDW )=37.156 E(ELEC)=97.693 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=5.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3050.395 E(kin)=7981.181 temperature=450.007 | | Etotal =-11031.576 grad(E)=33.713 E(BOND)=2612.730 E(ANGL)=2189.269 | | E(DIHE)=2901.452 E(IMPR)=298.714 E(VDW )=441.303 E(ELEC)=-19563.758 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=75.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2982.288 E(kin)=7999.786 temperature=451.056 | | Etotal =-10982.074 grad(E)=33.848 E(BOND)=2600.330 E(ANGL)=2219.609 | | E(DIHE)=2899.904 E(IMPR)=279.357 E(VDW )=442.309 E(ELEC)=-19519.995 | | E(HARM)=0.000 E(CDIH)=19.595 E(NCS )=0.000 E(NOE )=76.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.090 E(kin)=28.292 temperature=1.595 | | Etotal =47.672 grad(E)=0.148 E(BOND)=33.533 E(ANGL)=28.448 | | E(DIHE)=15.049 E(IMPR)=5.707 E(VDW )=23.860 E(ELEC)=41.930 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2831.091 E(kin)=8022.923 temperature=452.361 | | Etotal =-10854.014 grad(E)=33.977 E(BOND)=2614.898 E(ANGL)=2245.889 | | E(DIHE)=2904.694 E(IMPR)=291.354 E(VDW )=420.334 E(ELEC)=-19425.338 | | E(HARM)=0.000 E(CDIH)=18.269 E(NCS )=0.000 E(NOE )=75.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.432 E(kin)=45.130 temperature=2.545 | | Etotal =168.685 grad(E)=0.226 E(BOND)=40.178 E(ANGL)=50.772 | | E(DIHE)=19.663 E(IMPR)=15.423 E(VDW )=38.182 E(ELEC)=120.876 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=5.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3111.132 E(kin)=8008.939 temperature=451.572 | | Etotal =-11120.072 grad(E)=33.758 E(BOND)=2587.093 E(ANGL)=2204.144 | | E(DIHE)=2891.975 E(IMPR)=285.698 E(VDW )=442.902 E(ELEC)=-19605.177 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=61.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3043.527 E(kin)=7989.542 temperature=450.478 | | Etotal =-11033.069 grad(E)=33.750 E(BOND)=2595.001 E(ANGL)=2228.945 | | E(DIHE)=2899.246 E(IMPR)=299.583 E(VDW )=425.991 E(ELEC)=-19568.160 | | E(HARM)=0.000 E(CDIH)=16.062 E(NCS )=0.000 E(NOE )=70.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.461 E(kin)=36.960 temperature=2.084 | | Etotal =56.284 grad(E)=0.189 E(BOND)=30.388 E(ANGL)=27.916 | | E(DIHE)=9.120 E(IMPR)=12.211 E(VDW )=33.799 E(ELEC)=55.792 | | E(HARM)=0.000 E(CDIH)=5.311 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 150 steps ----------------------------- | E(kin)+E(total)=-2901.903 E(kin)=8011.796 temperature=451.733 | | Etotal =-10913.699 grad(E)=33.902 E(BOND)=2608.266 E(ANGL)=2240.241 | | E(DIHE)=2902.878 E(IMPR)=294.097 E(VDW )=422.220 E(ELEC)=-19472.945 | | E(HARM)=0.000 E(CDIH)=17.533 E(NCS )=0.000 E(NOE )=74.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.942 E(kin)=45.396 temperature=2.560 | | Etotal =164.774 grad(E)=0.240 E(BOND)=38.366 E(ANGL)=45.189 | | E(DIHE)=17.090 E(IMPR)=14.944 E(VDW )=36.875 E(ELEC)=123.738 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3242.664 E(kin)=8010.387 temperature=451.654 | | Etotal =-11253.051 grad(E)=33.595 E(BOND)=2599.126 E(ANGL)=2158.828 | | E(DIHE)=2891.775 E(IMPR)=285.279 E(VDW )=469.806 E(ELEC)=-19754.495 | | E(HARM)=0.000 E(CDIH)=14.221 E(NCS )=0.000 E(NOE )=82.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3165.159 E(kin)=7997.923 temperature=450.951 | | Etotal =-11163.082 grad(E)=33.630 E(BOND)=2589.418 E(ANGL)=2191.643 | | E(DIHE)=2903.142 E(IMPR)=292.076 E(VDW )=419.388 E(ELEC)=-19645.172 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=69.743 | | 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)=28.317 E(kin)=38.633 temperature=2.178 | | Etotal =51.576 grad(E)=0.205 E(BOND)=32.616 E(ANGL)=35.229 | | E(DIHE)=10.953 E(IMPR)=12.443 E(VDW )=29.982 E(ELEC)=67.583 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2967.717 E(kin)=8008.328 temperature=451.538 | | Etotal =-10976.045 grad(E)=33.834 E(BOND)=2603.554 E(ANGL)=2228.091 | | E(DIHE)=2902.944 E(IMPR)=293.592 E(VDW )=421.512 E(ELEC)=-19516.002 | | E(HARM)=0.000 E(CDIH)=17.320 E(NCS )=0.000 E(NOE )=72.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.923 E(kin)=44.213 temperature=2.493 | | Etotal =180.801 grad(E)=0.260 E(BOND)=37.902 E(ANGL)=47.798 | | E(DIHE)=15.782 E(IMPR)=14.387 E(VDW )=35.300 E(ELEC)=134.859 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.02296 0.03263 0.03346 ang. mom. [amu A/ps] : 309028.86518 289961.84714-238373.44350 kin. ener. [Kcal/mol] : 0.96396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-3549.485 E(kin)=7581.257 temperature=427.458 | | Etotal =-11130.743 grad(E)=33.265 E(BOND)=2551.681 E(ANGL)=2214.470 | | E(DIHE)=2891.775 E(IMPR)=399.391 E(VDW )=469.806 E(ELEC)=-19754.495 | | E(HARM)=0.000 E(CDIH)=14.221 E(NCS )=0.000 E(NOE )=82.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3932.764 E(kin)=7543.221 temperature=425.313 | | Etotal =-11475.985 grad(E)=33.157 E(BOND)=2513.802 E(ANGL)=2112.233 | | E(DIHE)=2872.029 E(IMPR)=335.763 E(VDW )=423.234 E(ELEC)=-19824.365 | | E(HARM)=0.000 E(CDIH)=21.559 E(NCS )=0.000 E(NOE )=69.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3792.124 E(kin)=7584.538 temperature=427.643 | | Etotal =-11376.662 grad(E)=33.159 E(BOND)=2494.512 E(ANGL)=2126.450 | | E(DIHE)=2883.550 E(IMPR)=348.212 E(VDW )=397.676 E(ELEC)=-19714.015 | | E(HARM)=0.000 E(CDIH)=22.153 E(NCS )=0.000 E(NOE )=64.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.725 E(kin)=50.986 temperature=2.875 | | Etotal =138.448 grad(E)=0.259 E(BOND)=42.490 E(ANGL)=35.634 | | E(DIHE)=11.501 E(IMPR)=15.881 E(VDW )=29.012 E(ELEC)=48.989 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=6.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4115.284 E(kin)=7524.656 temperature=424.267 | | Etotal =-11639.941 grad(E)=33.009 E(BOND)=2511.968 E(ANGL)=2129.941 | | E(DIHE)=2868.606 E(IMPR)=339.137 E(VDW )=577.299 E(ELEC)=-20149.503 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=70.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4033.520 E(kin)=7560.056 temperature=426.263 | | Etotal =-11593.576 grad(E)=32.884 E(BOND)=2476.084 E(ANGL)=2100.314 | | E(DIHE)=2870.413 E(IMPR)=318.779 E(VDW )=497.807 E(ELEC)=-19944.035 | | E(HARM)=0.000 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=70.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.535 E(kin)=34.422 temperature=1.941 | | Etotal =62.341 grad(E)=0.168 E(BOND)=34.974 E(ANGL)=29.551 | | E(DIHE)=11.519 E(IMPR)=12.001 E(VDW )=38.291 E(ELEC)=91.044 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=7.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3912.822 E(kin)=7572.297 temperature=426.953 | | Etotal =-11485.119 grad(E)=33.021 E(BOND)=2485.298 E(ANGL)=2113.382 | | E(DIHE)=2876.981 E(IMPR)=333.496 E(VDW )=447.742 E(ELEC)=-19829.025 | | E(HARM)=0.000 E(CDIH)=19.386 E(NCS )=0.000 E(NOE )=67.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.175 E(kin)=45.189 temperature=2.548 | | Etotal =152.611 grad(E)=0.258 E(BOND)=39.990 E(ANGL)=35.247 | | E(DIHE)=13.252 E(IMPR)=20.364 E(VDW )=60.502 E(ELEC)=136.278 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4199.791 E(kin)=7652.888 temperature=431.497 | | Etotal =-11852.679 grad(E)=32.566 E(BOND)=2418.893 E(ANGL)=2050.126 | | E(DIHE)=2869.726 E(IMPR)=314.140 E(VDW )=532.545 E(ELEC)=-20126.699 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=75.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4133.803 E(kin)=7550.750 temperature=425.738 | | Etotal =-11684.553 grad(E)=32.770 E(BOND)=2469.904 E(ANGL)=2072.751 | | E(DIHE)=2876.671 E(IMPR)=305.731 E(VDW )=517.556 E(ELEC)=-20016.186 | | E(HARM)=0.000 E(CDIH)=17.905 E(NCS )=0.000 E(NOE )=71.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.276 E(kin)=47.850 temperature=2.698 | | Etotal =56.361 grad(E)=0.208 E(BOND)=41.234 E(ANGL)=28.887 | | E(DIHE)=8.567 E(IMPR)=11.955 E(VDW )=22.898 E(ELEC)=59.828 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3986.482 E(kin)=7565.115 temperature=426.548 | | Etotal =-11551.597 grad(E)=32.938 E(BOND)=2480.166 E(ANGL)=2099.838 | | E(DIHE)=2876.878 E(IMPR)=324.241 E(VDW )=471.013 E(ELEC)=-19891.412 | | E(HARM)=0.000 E(CDIH)=18.892 E(NCS )=0.000 E(NOE )=68.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.738 E(kin)=47.199 temperature=2.661 | | Etotal =159.450 grad(E)=0.270 E(BOND)=41.055 E(ANGL)=38.383 | | E(DIHE)=11.898 E(IMPR)=22.258 E(VDW )=60.813 E(ELEC)=146.145 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=7.147 | | 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 697747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4200.967 E(kin)=7475.869 temperature=421.516 | | Etotal =-11676.837 grad(E)=32.981 E(BOND)=2512.881 E(ANGL)=2106.084 | | E(DIHE)=2895.398 E(IMPR)=326.275 E(VDW )=632.750 E(ELEC)=-20240.398 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=69.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4229.865 E(kin)=7534.158 temperature=424.802 | | Etotal =-11764.023 grad(E)=32.722 E(BOND)=2463.197 E(ANGL)=2068.723 | | E(DIHE)=2887.204 E(IMPR)=312.358 E(VDW )=578.026 E(ELEC)=-20166.971 | | E(HARM)=0.000 E(CDIH)=16.395 E(NCS )=0.000 E(NOE )=77.044 | | 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)=16.161 E(kin)=37.714 temperature=2.126 | | Etotal =39.541 grad(E)=0.133 E(BOND)=37.062 E(ANGL)=45.451 | | E(DIHE)=10.386 E(IMPR)=8.844 E(VDW )=33.008 E(ELEC)=53.024 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=8.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4047.328 E(kin)=7557.376 temperature=426.111 | | Etotal =-11604.704 grad(E)=32.884 E(BOND)=2475.924 E(ANGL)=2092.059 | | E(DIHE)=2879.459 E(IMPR)=321.270 E(VDW )=497.766 E(ELEC)=-19960.302 | | E(HARM)=0.000 E(CDIH)=18.268 E(NCS )=0.000 E(NOE )=70.851 | | 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 200 steps ----------------------- | E(kin)+E(total)=181.757 E(kin)=46.969 temperature=2.648 | | Etotal =167.093 grad(E)=0.260 E(BOND)=40.762 E(ANGL)=42.461 | | E(DIHE)=12.375 E(IMPR)=20.435 E(VDW )=72.064 E(ELEC)=175.952 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=8.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.00494 -0.02571 -0.02641 ang. mom. [amu A/ps] : 90183.79367-159223.26700-226725.73776 kin. ener. [Kcal/mol] : 0.49162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-4559.237 E(kin)=6972.335 temperature=393.125 | | Etotal =-11531.572 grad(E)=32.740 E(BOND)=2468.390 E(ANGL)=2165.331 | | E(DIHE)=2895.398 E(IMPR)=456.785 E(VDW )=632.750 E(ELEC)=-20240.398 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=69.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5071.106 E(kin)=7150.407 temperature=403.165 | | Etotal =-12221.513 grad(E)=31.434 E(BOND)=2408.628 E(ANGL)=1932.086 | | E(DIHE)=2895.005 E(IMPR)=336.655 E(VDW )=553.129 E(ELEC)=-20438.789 | | E(HARM)=0.000 E(CDIH)=18.589 E(NCS )=0.000 E(NOE )=73.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4821.945 E(kin)=7159.325 temperature=403.668 | | Etotal =-11981.270 grad(E)=31.841 E(BOND)=2400.851 E(ANGL)=2018.544 | | E(DIHE)=2896.624 E(IMPR)=359.381 E(VDW )=602.375 E(ELEC)=-20346.806 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=72.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.100 E(kin)=46.684 temperature=2.632 | | Etotal =173.989 grad(E)=0.308 E(BOND)=57.270 E(ANGL)=57.384 | | E(DIHE)=7.721 E(IMPR)=31.230 E(VDW )=25.892 E(ELEC)=85.108 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5212.584 E(kin)=7156.172 temperature=403.490 | | Etotal =-12368.756 grad(E)=31.305 E(BOND)=2451.368 E(ANGL)=1916.165 | | E(DIHE)=2877.411 E(IMPR)=338.557 E(VDW )=508.410 E(ELEC)=-20531.492 | | E(HARM)=0.000 E(CDIH)=12.448 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5125.592 E(kin)=7112.380 temperature=401.021 | | Etotal =-12237.972 grad(E)=31.502 E(BOND)=2363.889 E(ANGL)=1940.663 | | E(DIHE)=2898.144 E(IMPR)=337.435 E(VDW )=535.892 E(ELEC)=-20405.017 | | E(HARM)=0.000 E(CDIH)=17.186 E(NCS )=0.000 E(NOE )=73.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.443 E(kin)=44.131 temperature=2.488 | | Etotal =60.422 grad(E)=0.195 E(BOND)=56.227 E(ANGL)=28.842 | | E(DIHE)=8.653 E(IMPR)=8.018 E(VDW )=21.733 E(ELEC)=47.974 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=6.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4973.769 E(kin)=7135.852 temperature=402.344 | | Etotal =-12109.621 grad(E)=31.671 E(BOND)=2382.370 E(ANGL)=1979.604 | | E(DIHE)=2897.384 E(IMPR)=348.408 E(VDW )=569.133 E(ELEC)=-20375.911 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=72.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.248 E(kin)=51.131 temperature=2.883 | | Etotal =182.854 grad(E)=0.308 E(BOND)=59.684 E(ANGL)=59.823 | | E(DIHE)=8.235 E(IMPR)=25.303 E(VDW )=40.943 E(ELEC)=74.964 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=5.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5191.441 E(kin)=7082.575 temperature=399.341 | | Etotal =-12274.017 grad(E)=31.271 E(BOND)=2405.808 E(ANGL)=1948.507 | | E(DIHE)=2903.508 E(IMPR)=355.786 E(VDW )=585.902 E(ELEC)=-20552.384 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=68.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5200.159 E(kin)=7088.801 temperature=399.692 | | Etotal =-12288.959 grad(E)=31.402 E(BOND)=2351.352 E(ANGL)=1959.795 | | E(DIHE)=2881.170 E(IMPR)=330.006 E(VDW )=554.162 E(ELEC)=-20448.546 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=66.933 | | 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)=33.733 E(kin)=42.300 temperature=2.385 | | Etotal =50.028 grad(E)=0.152 E(BOND)=51.322 E(ANGL)=26.904 | | E(DIHE)=7.899 E(IMPR)=12.920 E(VDW )=52.929 E(ELEC)=56.200 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5049.232 E(kin)=7120.168 temperature=401.460 | | Etotal =-12169.400 grad(E)=31.582 E(BOND)=2372.031 E(ANGL)=1973.001 | | E(DIHE)=2891.980 E(IMPR)=342.274 E(VDW )=564.143 E(ELEC)=-20400.123 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=70.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.182 E(kin)=53.211 temperature=3.000 | | Etotal =173.988 grad(E)=0.295 E(BOND)=58.878 E(ANGL)=52.099 | | E(DIHE)=11.155 E(IMPR)=23.616 E(VDW )=45.839 E(ELEC)=77.276 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=6.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5343.569 E(kin)=7049.809 temperature=397.493 | | Etotal =-12393.378 grad(E)=31.341 E(BOND)=2386.528 E(ANGL)=1956.690 | | E(DIHE)=2911.106 E(IMPR)=307.221 E(VDW )=543.779 E(ELEC)=-20585.919 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=71.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5247.046 E(kin)=7113.783 temperature=401.100 | | Etotal =-12360.829 grad(E)=31.318 E(BOND)=2346.153 E(ANGL)=1939.258 | | E(DIHE)=2913.578 E(IMPR)=322.338 E(VDW )=576.460 E(ELEC)=-20539.828 | | E(HARM)=0.000 E(CDIH)=17.504 E(NCS )=0.000 E(NOE )=63.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.296 E(kin)=30.135 temperature=1.699 | | Etotal =65.032 grad(E)=0.178 E(BOND)=47.176 E(ANGL)=33.858 | | E(DIHE)=10.777 E(IMPR)=12.371 E(VDW )=15.152 E(ELEC)=57.233 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=5.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5098.685 E(kin)=7118.572 temperature=401.370 | | Etotal =-12217.257 grad(E)=31.516 E(BOND)=2365.561 E(ANGL)=1964.565 | | E(DIHE)=2897.379 E(IMPR)=337.290 E(VDW )=567.222 E(ELEC)=-20435.049 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=69.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.667 E(kin)=48.561 temperature=2.738 | | Etotal =175.020 grad(E)=0.294 E(BOND)=57.288 E(ANGL)=50.357 | | E(DIHE)=14.486 E(IMPR)=23.045 E(VDW )=40.764 E(ELEC)=94.642 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=6.865 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.02302 -0.00011 -0.00593 ang. mom. [amu A/ps] : 119774.44514 118078.69438-293317.41666 kin. ener. [Kcal/mol] : 0.20097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-5564.442 E(kin)=6690.063 temperature=377.209 | | Etotal =-12254.505 grad(E)=31.188 E(BOND)=2347.984 E(ANGL)=2011.220 | | E(DIHE)=2911.106 E(IMPR)=430.109 E(VDW )=543.779 E(ELEC)=-20585.919 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=71.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6065.276 E(kin)=6546.556 temperature=369.118 | | Etotal =-12611.832 grad(E)=30.624 E(BOND)=2302.305 E(ANGL)=1862.033 | | E(DIHE)=2904.545 E(IMPR)=337.809 E(VDW )=613.786 E(ELEC)=-20703.811 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=63.754 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5918.853 E(kin)=6708.780 temperature=378.265 | | Etotal =-12627.633 grad(E)=30.486 E(BOND)=2270.616 E(ANGL)=1855.224 | | E(DIHE)=2901.674 E(IMPR)=351.220 E(VDW )=581.184 E(ELEC)=-20673.402 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=70.089 | | 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 50 steps ----------------------- | E(kin)+E(total)=162.568 E(kin)=63.372 temperature=3.573 | | Etotal =127.228 grad(E)=0.289 E(BOND)=51.635 E(ANGL)=49.838 | | E(DIHE)=8.883 E(IMPR)=19.715 E(VDW )=18.169 E(ELEC)=49.063 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=9.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6147.894 E(kin)=6586.228 temperature=371.355 | | Etotal =-12734.122 grad(E)=30.430 E(BOND)=2324.932 E(ANGL)=1764.200 | | E(DIHE)=2877.564 E(IMPR)=318.329 E(VDW )=610.589 E(ELEC)=-20718.168 | | E(HARM)=0.000 E(CDIH)=16.416 E(NCS )=0.000 E(NOE )=72.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6050.326 E(kin)=6662.242 temperature=375.641 | | Etotal =-12712.568 grad(E)=30.343 E(BOND)=2256.348 E(ANGL)=1833.576 | | E(DIHE)=2882.096 E(IMPR)=330.625 E(VDW )=612.008 E(ELEC)=-20703.012 | | E(HARM)=0.000 E(CDIH)=12.739 E(NCS )=0.000 E(NOE )=63.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.554 E(kin)=46.527 temperature=2.623 | | Etotal =84.665 grad(E)=0.200 E(BOND)=42.766 E(ANGL)=38.807 | | E(DIHE)=7.937 E(IMPR)=8.427 E(VDW )=16.887 E(ELEC)=48.317 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5984.590 E(kin)=6685.511 temperature=376.953 | | Etotal =-12670.101 grad(E)=30.414 E(BOND)=2263.482 E(ANGL)=1844.400 | | E(DIHE)=2891.885 E(IMPR)=340.922 E(VDW )=596.596 E(ELEC)=-20688.207 | | E(HARM)=0.000 E(CDIH)=14.251 E(NCS )=0.000 E(NOE )=66.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.774 E(kin)=60.265 temperature=3.398 | | Etotal =116.108 grad(E)=0.259 E(BOND)=47.942 E(ANGL)=45.957 | | E(DIHE)=12.914 E(IMPR)=18.327 E(VDW )=23.349 E(ELEC)=50.893 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=8.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6225.585 E(kin)=6650.100 temperature=374.956 | | Etotal =-12875.686 grad(E)=30.289 E(BOND)=2305.884 E(ANGL)=1807.777 | | E(DIHE)=2881.728 E(IMPR)=319.627 E(VDW )=668.399 E(ELEC)=-20942.924 | | E(HARM)=0.000 E(CDIH)=15.124 E(NCS )=0.000 E(NOE )=68.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6144.492 E(kin)=6661.880 temperature=375.620 | | Etotal =-12806.372 grad(E)=30.265 E(BOND)=2244.977 E(ANGL)=1824.425 | | E(DIHE)=2867.248 E(IMPR)=325.186 E(VDW )=604.447 E(ELEC)=-20755.883 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=69.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.734 E(kin)=32.670 temperature=1.842 | | Etotal =64.261 grad(E)=0.141 E(BOND)=48.086 E(ANGL)=22.522 | | E(DIHE)=6.753 E(IMPR)=7.079 E(VDW )=33.891 E(ELEC)=94.471 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6037.890 E(kin)=6677.634 temperature=376.508 | | Etotal =-12715.524 grad(E)=30.365 E(BOND)=2257.314 E(ANGL)=1837.741 | | E(DIHE)=2883.673 E(IMPR)=335.677 E(VDW )=599.213 E(ELEC)=-20710.766 | | E(HARM)=0.000 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=67.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.421 E(kin)=53.862 temperature=3.037 | | Etotal =120.376 grad(E)=0.237 E(BOND)=48.777 E(ANGL)=40.814 | | E(DIHE)=16.164 E(IMPR)=17.194 E(VDW )=27.569 E(ELEC)=75.627 | | E(HARM)=0.000 E(CDIH)=3.455 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 701184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6277.052 E(kin)=6681.399 temperature=376.721 | | Etotal =-12958.451 grad(E)=30.043 E(BOND)=2227.922 E(ANGL)=1859.404 | | E(DIHE)=2867.090 E(IMPR)=306.825 E(VDW )=696.968 E(ELEC)=-20991.453 | | E(HARM)=0.000 E(CDIH)=15.146 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6245.425 E(kin)=6657.907 temperature=375.396 | | Etotal =-12903.332 grad(E)=30.141 E(BOND)=2229.676 E(ANGL)=1822.605 | | E(DIHE)=2871.892 E(IMPR)=324.769 E(VDW )=686.802 E(ELEC)=-20924.800 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=69.861 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.433 E(kin)=37.580 temperature=2.119 | | Etotal =41.163 grad(E)=0.196 E(BOND)=47.977 E(ANGL)=33.070 | | E(DIHE)=10.808 E(IMPR)=9.771 E(VDW )=22.421 E(ELEC)=39.860 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=6.167 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6089.774 E(kin)=6672.702 temperature=376.230 | | Etotal =-12762.476 grad(E)=30.309 E(BOND)=2250.404 E(ANGL)=1833.957 | | E(DIHE)=2880.728 E(IMPR)=332.950 E(VDW )=621.110 E(ELEC)=-20764.274 | | E(HARM)=0.000 E(CDIH)=14.524 E(NCS )=0.000 E(NOE )=68.124 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.490 E(kin)=51.008 temperature=2.876 | | Etotal =133.809 grad(E)=0.247 E(BOND)=50.030 E(ANGL)=39.569 | | E(DIHE)=15.849 E(IMPR)=16.368 E(VDW )=46.197 E(ELEC)=115.223 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=7.024 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00956 0.05803 0.02703 ang. mom. [amu A/ps] :-200400.68910 101183.01271 -69907.04917 kin. ener. [Kcal/mol] : 1.48967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-6650.438 E(kin)=6165.858 temperature=347.653 | | Etotal =-12816.297 grad(E)=29.978 E(BOND)=2193.026 E(ANGL)=1913.723 | | E(DIHE)=2867.090 E(IMPR)=429.555 E(VDW )=696.968 E(ELEC)=-20991.453 | | E(HARM)=0.000 E(CDIH)=15.146 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 | ------------------------------------------------------------------------------- NBONDS: found 703077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7093.480 E(kin)=6254.781 temperature=352.667 | | Etotal =-13348.261 grad(E)=29.149 E(BOND)=2159.079 E(ANGL)=1666.845 | | E(DIHE)=2863.652 E(IMPR)=303.628 E(VDW )=694.157 E(ELEC)=-21128.307 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=79.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6910.008 E(kin)=6263.552 temperature=353.161 | | Etotal =-13173.560 grad(E)=29.261 E(BOND)=2148.247 E(ANGL)=1748.451 | | E(DIHE)=2862.896 E(IMPR)=344.205 E(VDW )=663.901 E(ELEC)=-21028.173 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=71.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.776 E(kin)=40.351 temperature=2.275 | | Etotal =118.787 grad(E)=0.261 E(BOND)=36.895 E(ANGL)=46.993 | | E(DIHE)=7.903 E(IMPR)=36.190 E(VDW )=29.554 E(ELEC)=54.412 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7207.730 E(kin)=6141.433 temperature=346.276 | | Etotal =-13349.162 grad(E)=29.130 E(BOND)=2229.169 E(ANGL)=1622.575 | | E(DIHE)=2883.055 E(IMPR)=341.873 E(VDW )=751.302 E(ELEC)=-21256.138 | | E(HARM)=0.000 E(CDIH)=18.634 E(NCS )=0.000 E(NOE )=60.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7136.502 E(kin)=6218.542 temperature=350.623 | | Etotal =-13355.043 grad(E)=29.006 E(BOND)=2125.476 E(ANGL)=1681.898 | | E(DIHE)=2872.139 E(IMPR)=321.562 E(VDW )=708.430 E(ELEC)=-21153.746 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=77.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.755 E(kin)=29.956 temperature=1.689 | | Etotal =42.965 grad(E)=0.142 E(BOND)=39.648 E(ANGL)=25.213 | | E(DIHE)=11.177 E(IMPR)=9.627 E(VDW )=16.276 E(ELEC)=48.980 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=9.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7023.255 E(kin)=6241.047 temperature=351.892 | | Etotal =-13264.301 grad(E)=29.133 E(BOND)=2136.862 E(ANGL)=1715.175 | | E(DIHE)=2867.517 E(IMPR)=332.883 E(VDW )=686.165 E(ELEC)=-21090.960 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=74.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.517 E(kin)=42.062 temperature=2.372 | | Etotal =127.328 grad(E)=0.246 E(BOND)=39.953 E(ANGL)=50.293 | | E(DIHE)=10.726 E(IMPR)=28.799 E(VDW )=32.633 E(ELEC)=81.376 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=8.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7292.718 E(kin)=6167.318 temperature=347.735 | | Etotal =-13460.036 grad(E)=28.856 E(BOND)=2138.554 E(ANGL)=1697.887 | | E(DIHE)=2866.651 E(IMPR)=298.343 E(VDW )=712.669 E(ELEC)=-21264.015 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=79.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7234.809 E(kin)=6217.854 temperature=350.584 | | Etotal =-13452.663 grad(E)=28.928 E(BOND)=2119.794 E(ANGL)=1658.380 | | E(DIHE)=2886.816 E(IMPR)=317.541 E(VDW )=706.548 E(ELEC)=-21225.381 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=71.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.177 E(kin)=35.601 temperature=2.007 | | Etotal =61.870 grad(E)=0.160 E(BOND)=42.170 E(ANGL)=21.076 | | E(DIHE)=11.378 E(IMPR)=10.790 E(VDW )=25.945 E(ELEC)=44.062 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=8.190 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7093.773 E(kin)=6233.316 temperature=351.456 | | Etotal =-13327.089 grad(E)=29.065 E(BOND)=2131.172 E(ANGL)=1696.243 | | E(DIHE)=2873.950 E(IMPR)=327.769 E(VDW )=692.960 E(ELEC)=-21135.767 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=73.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.250 E(kin)=41.491 temperature=2.339 | | Etotal =141.310 grad(E)=0.241 E(BOND)=41.493 E(ANGL)=50.508 | | E(DIHE)=14.234 E(IMPR)=25.378 E(VDW )=32.041 E(ELEC)=95.274 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=8.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7327.349 E(kin)=6136.899 temperature=346.020 | | Etotal =-13464.248 grad(E)=29.225 E(BOND)=2161.572 E(ANGL)=1688.882 | | E(DIHE)=2866.610 E(IMPR)=326.669 E(VDW )=781.095 E(ELEC)=-21380.569 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=76.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7298.863 E(kin)=6212.126 temperature=350.262 | | Etotal =-13510.989 grad(E)=28.833 E(BOND)=2111.941 E(ANGL)=1670.845 | | E(DIHE)=2866.770 E(IMPR)=317.149 E(VDW )=702.060 E(ELEC)=-21267.514 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=73.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.552 E(kin)=35.814 temperature=2.019 | | Etotal =50.260 grad(E)=0.178 E(BOND)=33.708 E(ANGL)=19.040 | | E(DIHE)=10.204 E(IMPR)=15.533 E(VDW )=38.383 E(ELEC)=69.036 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=8.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7145.045 E(kin)=6228.018 temperature=351.158 | | Etotal =-13373.064 grad(E)=29.007 E(BOND)=2126.365 E(ANGL)=1689.894 | | E(DIHE)=2872.155 E(IMPR)=325.114 E(VDW )=695.235 E(ELEC)=-21168.704 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=73.465 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.162 E(kin)=41.182 temperature=2.322 | | Etotal =148.152 grad(E)=0.248 E(BOND)=40.554 E(ANGL)=46.097 | | E(DIHE)=13.699 E(IMPR)=23.759 E(VDW )=33.968 E(ELEC)=106.084 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=8.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.00962 -0.01436 0.00702 ang. mom. [amu A/ps] :-183482.18684 -56089.85727 60599.50635 kin. ener. [Kcal/mol] : 0.12377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-7587.244 E(kin)=5734.076 temperature=323.307 | | Etotal =-13321.319 grad(E)=29.246 E(BOND)=2126.706 E(ANGL)=1736.009 | | E(DIHE)=2866.610 E(IMPR)=457.337 E(VDW )=781.095 E(ELEC)=-21380.569 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=76.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8187.048 E(kin)=5711.784 temperature=322.050 | | Etotal =-13898.832 grad(E)=28.298 E(BOND)=2066.784 E(ANGL)=1651.357 | | E(DIHE)=2881.144 E(IMPR)=310.115 E(VDW )=874.131 E(ELEC)=-21770.000 | | E(HARM)=0.000 E(CDIH)=12.841 E(NCS )=0.000 E(NOE )=74.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7955.356 E(kin)=5836.167 temperature=329.064 | | Etotal =-13791.523 grad(E)=28.390 E(BOND)=2048.739 E(ANGL)=1633.283 | | E(DIHE)=2879.164 E(IMPR)=324.754 E(VDW )=749.757 E(ELEC)=-21514.213 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=71.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.897 E(kin)=51.789 temperature=2.920 | | Etotal =171.801 grad(E)=0.290 E(BOND)=57.669 E(ANGL)=36.273 | | E(DIHE)=7.250 E(IMPR)=35.320 E(VDW )=63.274 E(ELEC)=145.453 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8266.558 E(kin)=5774.937 temperature=325.611 | | Etotal =-14041.495 grad(E)=28.186 E(BOND)=2090.265 E(ANGL)=1627.018 | | E(DIHE)=2862.842 E(IMPR)=289.332 E(VDW )=848.486 E(ELEC)=-21838.669 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=72.344 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8227.208 E(kin)=5776.282 temperature=325.687 | | Etotal =-14003.490 grad(E)=28.061 E(BOND)=2029.630 E(ANGL)=1614.849 | | E(DIHE)=2873.483 E(IMPR)=309.401 E(VDW )=819.486 E(ELEC)=-21734.696 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=73.603 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.690 E(kin)=28.722 temperature=1.619 | | Etotal =39.466 grad(E)=0.222 E(BOND)=45.929 E(ANGL)=24.974 | | E(DIHE)=9.781 E(IMPR)=11.355 E(VDW )=32.831 E(ELEC)=48.673 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=5.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8091.282 E(kin)=5806.224 temperature=327.375 | | Etotal =-13897.506 grad(E)=28.225 E(BOND)=2039.184 E(ANGL)=1624.066 | | E(DIHE)=2876.324 E(IMPR)=317.077 E(VDW )=784.621 E(ELEC)=-21624.454 | | E(HARM)=0.000 E(CDIH)=13.208 E(NCS )=0.000 E(NOE )=72.467 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.640 E(kin)=51.479 temperature=2.903 | | Etotal =163.613 grad(E)=0.307 E(BOND)=52.999 E(ANGL)=32.476 | | E(DIHE)=9.065 E(IMPR)=27.334 E(VDW )=61.288 E(ELEC)=154.648 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=5.711 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8339.259 E(kin)=5791.854 temperature=326.565 | | Etotal =-14131.113 grad(E)=28.096 E(BOND)=2092.091 E(ANGL)=1559.160 | | E(DIHE)=2870.583 E(IMPR)=300.196 E(VDW )=888.716 E(ELEC)=-21918.533 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=65.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8290.445 E(kin)=5773.138 temperature=325.510 | | Etotal =-14063.583 grad(E)=28.031 E(BOND)=2025.727 E(ANGL)=1607.051 | | E(DIHE)=2867.748 E(IMPR)=294.927 E(VDW )=849.676 E(ELEC)=-21792.313 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=70.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.066 E(kin)=32.045 temperature=1.807 | | Etotal =39.254 grad(E)=0.246 E(BOND)=53.861 E(ANGL)=33.235 | | E(DIHE)=6.778 E(IMPR)=14.412 E(VDW )=22.673 E(ELEC)=59.457 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8157.670 E(kin)=5795.196 temperature=326.754 | | Etotal =-13952.865 grad(E)=28.161 E(BOND)=2034.699 E(ANGL)=1618.394 | | E(DIHE)=2873.465 E(IMPR)=309.694 E(VDW )=806.306 E(ELEC)=-21680.407 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=71.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.169 E(kin)=48.500 temperature=2.735 | | Etotal =156.489 grad(E)=0.302 E(BOND)=53.664 E(ANGL)=33.700 | | E(DIHE)=9.297 E(IMPR)=26.007 E(VDW )=60.133 E(ELEC)=152.918 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=5.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8391.276 E(kin)=5813.909 temperature=327.809 | | Etotal =-14205.184 grad(E)=27.681 E(BOND)=2069.269 E(ANGL)=1577.666 | | E(DIHE)=2869.393 E(IMPR)=311.299 E(VDW )=901.943 E(ELEC)=-22007.052 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=63.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8365.466 E(kin)=5770.342 temperature=325.352 | | Etotal =-14135.808 grad(E)=27.950 E(BOND)=2019.086 E(ANGL)=1611.638 | | E(DIHE)=2882.558 E(IMPR)=303.437 E(VDW )=879.108 E(ELEC)=-21911.679 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=68.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.515 E(kin)=31.458 temperature=1.774 | | Etotal =34.121 grad(E)=0.204 E(BOND)=49.662 E(ANGL)=31.386 | | E(DIHE)=12.561 E(IMPR)=9.795 E(VDW )=29.673 E(ELEC)=45.956 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8209.619 E(kin)=5788.982 temperature=326.403 | | Etotal =-13998.601 grad(E)=28.108 E(BOND)=2030.795 E(ANGL)=1616.705 | | E(DIHE)=2875.739 E(IMPR)=308.130 E(VDW )=824.507 E(ELEC)=-21738.225 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=70.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.759 E(kin)=46.124 temperature=2.601 | | Etotal =157.902 grad(E)=0.295 E(BOND)=53.124 E(ANGL)=33.265 | | E(DIHE)=10.944 E(IMPR)=23.208 E(VDW )=62.657 E(ELEC)=167.614 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=5.086 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.00681 -0.01698 -0.00458 ang. mom. [amu A/ps] :-331510.47793 8324.18096-346165.08572 kin. ener. [Kcal/mol] : 0.12652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-8764.276 E(kin)=5303.165 temperature=299.011 | | Etotal =-14067.441 grad(E)=27.830 E(BOND)=2035.244 E(ANGL)=1627.770 | | E(DIHE)=2869.393 E(IMPR)=432.965 E(VDW )=901.943 E(ELEC)=-22007.052 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=63.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9222.094 E(kin)=5348.529 temperature=301.569 | | Etotal =-14570.623 grad(E)=27.281 E(BOND)=1978.464 E(ANGL)=1495.702 | | E(DIHE)=2886.426 E(IMPR)=284.375 E(VDW )=798.387 E(ELEC)=-22091.347 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=69.296 | | 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)=-9061.203 E(kin)=5378.301 temperature=303.248 | | Etotal =-14439.504 grad(E)=27.186 E(BOND)=1963.923 E(ANGL)=1514.044 | | E(DIHE)=2884.414 E(IMPR)=305.822 E(VDW )=854.147 E(ELEC)=-22040.017 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=67.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.565 E(kin)=43.316 temperature=2.442 | | Etotal =121.222 grad(E)=0.272 E(BOND)=54.976 E(ANGL)=42.185 | | E(DIHE)=6.915 E(IMPR)=29.121 E(VDW )=43.243 E(ELEC)=45.868 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=7.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9322.050 E(kin)=5389.032 temperature=303.853 | | Etotal =-14711.082 grad(E)=27.003 E(BOND)=1961.949 E(ANGL)=1476.769 | | E(DIHE)=2866.504 E(IMPR)=318.874 E(VDW )=915.015 E(ELEC)=-22322.959 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=63.426 | | 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)=-9280.945 E(kin)=5333.866 temperature=300.742 | | Etotal =-14614.812 grad(E)=26.939 E(BOND)=1944.545 E(ANGL)=1472.185 | | E(DIHE)=2874.591 E(IMPR)=305.732 E(VDW )=907.562 E(ELEC)=-22202.258 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=71.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.893 E(kin)=26.716 temperature=1.506 | | Etotal =35.271 grad(E)=0.169 E(BOND)=58.305 E(ANGL)=32.424 | | E(DIHE)=10.003 E(IMPR)=14.643 E(VDW )=44.193 E(ELEC)=95.476 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=7.752 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9171.074 E(kin)=5356.084 temperature=301.995 | | Etotal =-14527.158 grad(E)=27.063 E(BOND)=1954.234 E(ANGL)=1493.114 | | E(DIHE)=2879.502 E(IMPR)=305.777 E(VDW )=880.854 E(ELEC)=-22121.137 | | E(HARM)=0.000 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=69.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.347 E(kin)=42.292 temperature=2.385 | | Etotal =125.110 grad(E)=0.258 E(BOND)=57.487 E(ANGL)=43.052 | | E(DIHE)=9.903 E(IMPR)=23.048 E(VDW )=51.233 E(ELEC)=110.410 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=7.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9347.331 E(kin)=5303.771 temperature=299.045 | | Etotal =-14651.102 grad(E)=26.618 E(BOND)=1934.251 E(ANGL)=1522.880 | | E(DIHE)=2893.782 E(IMPR)=280.413 E(VDW )=892.846 E(ELEC)=-22276.031 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=85.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9352.717 E(kin)=5320.482 temperature=299.987 | | Etotal =-14673.199 grad(E)=26.847 E(BOND)=1937.071 E(ANGL)=1475.636 | | E(DIHE)=2873.734 E(IMPR)=298.234 E(VDW )=896.402 E(ELEC)=-22240.214 | | E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=73.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.614 E(kin)=39.485 temperature=2.226 | | Etotal =42.524 grad(E)=0.313 E(BOND)=51.275 E(ANGL)=30.467 | | E(DIHE)=10.481 E(IMPR)=11.653 E(VDW )=15.077 E(ELEC)=43.709 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9231.622 E(kin)=5344.216 temperature=301.326 | | Etotal =-14575.838 grad(E)=26.991 E(BOND)=1948.513 E(ANGL)=1487.288 | | E(DIHE)=2877.580 E(IMPR)=303.262 E(VDW )=886.037 E(ELEC)=-22160.829 | | E(HARM)=0.000 E(CDIH)=11.493 E(NCS )=0.000 E(NOE )=70.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.686 E(kin)=44.652 temperature=2.518 | | Etotal =125.608 grad(E)=0.296 E(BOND)=56.081 E(ANGL)=40.161 | | E(DIHE)=10.459 E(IMPR)=20.299 E(VDW )=43.351 E(ELEC)=109.154 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9476.033 E(kin)=5302.233 temperature=298.959 | | Etotal =-14778.267 grad(E)=26.711 E(BOND)=1962.468 E(ANGL)=1466.088 | | E(DIHE)=2875.698 E(IMPR)=304.745 E(VDW )=932.223 E(ELEC)=-22400.270 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=64.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9445.686 E(kin)=5337.301 temperature=300.936 | | Etotal =-14782.987 grad(E)=26.739 E(BOND)=1931.189 E(ANGL)=1474.129 | | E(DIHE)=2881.886 E(IMPR)=299.737 E(VDW )=919.707 E(ELEC)=-22371.595 | | E(HARM)=0.000 E(CDIH)=11.106 E(NCS )=0.000 E(NOE )=70.854 | | 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)=49.988 E(kin)=36.538 temperature=2.060 | | Etotal =46.874 grad(E)=0.218 E(BOND)=49.318 E(ANGL)=20.620 | | E(DIHE)=5.954 E(IMPR)=8.027 E(VDW )=38.147 E(ELEC)=68.442 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9285.138 E(kin)=5342.487 temperature=301.228 | | Etotal =-14627.625 grad(E)=26.928 E(BOND)=1944.182 E(ANGL)=1483.999 | | E(DIHE)=2878.656 E(IMPR)=302.381 E(VDW )=894.455 E(ELEC)=-22213.521 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=70.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.007 E(kin)=42.873 temperature=2.417 | | Etotal =142.927 grad(E)=0.299 E(BOND)=54.983 E(ANGL)=36.722 | | E(DIHE)=9.715 E(IMPR)=18.097 E(VDW )=44.563 E(ELEC)=135.780 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=7.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00016 0.04484 -0.00839 ang. mom. [amu A/ps] :-274928.79341 -62443.62223 -15344.06230 kin. ener. [Kcal/mol] : 0.73992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-9897.947 E(kin)=4769.547 temperature=268.924 | | Etotal =-14667.494 grad(E)=26.959 E(BOND)=1930.080 E(ANGL)=1512.154 | | E(DIHE)=2875.698 E(IMPR)=401.840 E(VDW )=932.223 E(ELEC)=-22400.270 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=64.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10329.297 E(kin)=4822.497 temperature=271.909 | | Etotal =-15151.794 grad(E)=26.226 E(BOND)=1875.704 E(ANGL)=1416.616 | | E(DIHE)=2885.986 E(IMPR)=269.748 E(VDW )=998.160 E(ELEC)=-22691.736 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=80.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10163.321 E(kin)=4930.910 temperature=278.022 | | Etotal =-15094.230 grad(E)=26.079 E(BOND)=1858.122 E(ANGL)=1385.227 | | E(DIHE)=2881.275 E(IMPR)=293.027 E(VDW )=953.674 E(ELEC)=-22548.038 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=70.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.468 E(kin)=50.501 temperature=2.847 | | Etotal =130.883 grad(E)=0.294 E(BOND)=35.656 E(ANGL)=41.646 | | E(DIHE)=6.968 E(IMPR)=27.590 E(VDW )=19.864 E(ELEC)=73.455 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=6.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10452.803 E(kin)=4850.700 temperature=273.500 | | Etotal =-15303.503 grad(E)=25.989 E(BOND)=1865.591 E(ANGL)=1366.722 | | E(DIHE)=2867.402 E(IMPR)=295.657 E(VDW )=1063.408 E(ELEC)=-22841.265 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=67.788 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10428.079 E(kin)=4893.009 temperature=275.885 | | Etotal =-15321.088 grad(E)=25.758 E(BOND)=1829.192 E(ANGL)=1336.456 | | E(DIHE)=2870.564 E(IMPR)=279.611 E(VDW )=1044.015 E(ELEC)=-22766.428 | | E(HARM)=0.000 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=72.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.528 E(kin)=40.910 temperature=2.307 | | Etotal =45.746 grad(E)=0.194 E(BOND)=29.919 E(ANGL)=27.641 | | E(DIHE)=7.025 E(IMPR)=11.126 E(VDW )=17.590 E(ELEC)=38.883 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10295.700 E(kin)=4911.959 temperature=276.954 | | Etotal =-15207.659 grad(E)=25.919 E(BOND)=1843.657 E(ANGL)=1360.841 | | E(DIHE)=2875.920 E(IMPR)=286.319 E(VDW )=998.845 E(ELEC)=-22657.233 | | E(HARM)=0.000 E(CDIH)=12.182 E(NCS )=0.000 E(NOE )=71.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.994 E(kin)=49.710 temperature=2.803 | | Etotal =149.925 grad(E)=0.296 E(BOND)=35.951 E(ANGL)=42.940 | | E(DIHE)=8.811 E(IMPR)=22.079 E(VDW )=48.912 E(ELEC)=124.005 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10596.339 E(kin)=4903.128 temperature=276.456 | | Etotal =-15499.467 grad(E)=25.288 E(BOND)=1774.775 E(ANGL)=1307.832 | | E(DIHE)=2872.566 E(IMPR)=270.553 E(VDW )=1064.279 E(ELEC)=-22861.706 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=63.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10531.887 E(kin)=4894.886 temperature=275.991 | | Etotal =-15426.774 grad(E)=25.611 E(BOND)=1822.722 E(ANGL)=1337.313 | | E(DIHE)=2873.669 E(IMPR)=270.284 E(VDW )=1068.162 E(ELEC)=-22881.064 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=70.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.718 E(kin)=42.942 temperature=2.421 | | Etotal =50.860 grad(E)=0.237 E(BOND)=31.728 E(ANGL)=21.576 | | E(DIHE)=8.927 E(IMPR)=9.389 E(VDW )=22.582 E(ELEC)=40.658 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=7.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10374.429 E(kin)=4906.268 temperature=276.633 | | Etotal =-15280.697 grad(E)=25.816 E(BOND)=1836.679 E(ANGL)=1352.998 | | E(DIHE)=2875.170 E(IMPR)=280.974 E(VDW )=1021.950 E(ELEC)=-22731.843 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=71.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.533 E(kin)=48.237 temperature=2.720 | | Etotal =162.839 grad(E)=0.313 E(BOND)=35.981 E(ANGL)=38.826 | | E(DIHE)=8.913 E(IMPR)=20.286 E(VDW )=53.222 E(ELEC)=148.108 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=6.349 | | 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 725901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10536.584 E(kin)=4893.099 temperature=275.890 | | Etotal =-15429.683 grad(E)=25.629 E(BOND)=1829.740 E(ANGL)=1320.795 | | E(DIHE)=2886.080 E(IMPR)=273.605 E(VDW )=1031.827 E(ELEC)=-22846.863 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=63.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10565.516 E(kin)=4870.631 temperature=274.623 | | Etotal =-15436.147 grad(E)=25.564 E(BOND)=1808.559 E(ANGL)=1314.065 | | E(DIHE)=2885.444 E(IMPR)=277.390 E(VDW )=1045.801 E(ELEC)=-22845.781 | | E(HARM)=0.000 E(CDIH)=10.738 E(NCS )=0.000 E(NOE )=67.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.445 E(kin)=31.405 temperature=1.771 | | Etotal =37.716 grad(E)=0.166 E(BOND)=31.063 E(ANGL)=17.162 | | E(DIHE)=4.098 E(IMPR)=8.819 E(VDW )=27.454 E(ELEC)=15.829 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=2.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10422.201 E(kin)=4897.359 temperature=276.130 | | Etotal =-15319.560 grad(E)=25.753 E(BOND)=1829.649 E(ANGL)=1343.265 | | E(DIHE)=2877.738 E(IMPR)=280.078 E(VDW )=1027.913 E(ELEC)=-22760.328 | | E(HARM)=0.000 E(CDIH)=11.627 E(NCS )=0.000 E(NOE )=70.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.348 E(kin)=47.221 temperature=2.662 | | Etotal =157.397 grad(E)=0.304 E(BOND)=36.884 E(ANGL)=38.580 | | E(DIHE)=9.142 E(IMPR)=18.180 E(VDW )=49.189 E(ELEC)=137.654 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00491 0.00000 0.04826 ang. mom. [amu A/ps] :-201935.18574 214244.12020 -69895.00662 kin. ener. [Kcal/mol] : 0.83654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-10862.621 E(kin)=4470.631 temperature=252.070 | | Etotal =-15333.252 grad(E)=25.977 E(BOND)=1802.270 E(ANGL)=1360.348 | | E(DIHE)=2886.080 E(IMPR)=357.953 E(VDW )=1031.827 E(ELEC)=-22846.863 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=63.194 | | 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 728644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11391.584 E(kin)=4477.257 temperature=252.444 | | Etotal =-15868.841 grad(E)=24.680 E(BOND)=1751.134 E(ANGL)=1232.316 | | E(DIHE)=2891.182 E(IMPR)=246.760 E(VDW )=1064.402 E(ELEC)=-23118.871 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=56.986 | | 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)=-11192.376 E(kin)=4498.150 temperature=253.622 | | Etotal =-15690.526 grad(E)=25.205 E(BOND)=1745.519 E(ANGL)=1258.786 | | E(DIHE)=2885.770 E(IMPR)=279.281 E(VDW )=1041.523 E(ELEC)=-22980.282 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=68.194 | | 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)=159.808 E(kin)=40.288 temperature=2.272 | | Etotal =135.094 grad(E)=0.293 E(BOND)=37.047 E(ANGL)=33.156 | | E(DIHE)=6.616 E(IMPR)=17.097 E(VDW )=8.153 E(ELEC)=82.749 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11481.699 E(kin)=4385.050 temperature=247.245 | | Etotal =-15866.749 grad(E)=25.070 E(BOND)=1776.682 E(ANGL)=1248.195 | | E(DIHE)=2856.686 E(IMPR)=258.803 E(VDW )=1191.898 E(ELEC)=-23301.558 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=84.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11468.327 E(kin)=4443.243 temperature=250.526 | | Etotal =-15911.569 grad(E)=24.863 E(BOND)=1727.681 E(ANGL)=1239.590 | | E(DIHE)=2866.421 E(IMPR)=256.056 E(VDW )=1145.481 E(ELEC)=-23230.596 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=73.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.603 E(kin)=34.713 temperature=1.957 | | Etotal =35.201 grad(E)=0.218 E(BOND)=24.706 E(ANGL)=19.757 | | E(DIHE)=13.852 E(IMPR)=12.521 E(VDW )=37.018 E(ELEC)=48.766 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11330.351 E(kin)=4470.697 temperature=252.074 | | Etotal =-15801.048 grad(E)=25.034 E(BOND)=1736.600 E(ANGL)=1249.188 | | E(DIHE)=2876.095 E(IMPR)=267.669 E(VDW )=1093.502 E(ELEC)=-23105.439 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=70.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.487 E(kin)=46.559 temperature=2.625 | | Etotal =148.189 grad(E)=0.310 E(BOND)=32.726 E(ANGL)=28.931 | | E(DIHE)=14.541 E(IMPR)=18.958 E(VDW )=58.482 E(ELEC)=142.398 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=8.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11585.548 E(kin)=4441.127 temperature=250.406 | | Etotal =-16026.675 grad(E)=24.673 E(BOND)=1701.316 E(ANGL)=1217.504 | | E(DIHE)=2871.975 E(IMPR)=254.714 E(VDW )=1063.502 E(ELEC)=-23224.734 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=77.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11544.868 E(kin)=4447.893 temperature=250.788 | | Etotal =-15992.760 grad(E)=24.720 E(BOND)=1712.514 E(ANGL)=1222.666 | | E(DIHE)=2861.634 E(IMPR)=264.866 E(VDW )=1128.883 E(ELEC)=-23266.343 | | E(HARM)=0.000 E(CDIH)=12.636 E(NCS )=0.000 E(NOE )=70.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.446 E(kin)=22.915 temperature=1.292 | | Etotal =39.903 grad(E)=0.143 E(BOND)=26.521 E(ANGL)=16.689 | | E(DIHE)=4.158 E(IMPR)=9.800 E(VDW )=31.940 E(ELEC)=29.990 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11401.857 E(kin)=4463.095 temperature=251.645 | | Etotal =-15864.952 grad(E)=24.929 E(BOND)=1728.572 E(ANGL)=1240.347 | | E(DIHE)=2871.275 E(IMPR)=266.734 E(VDW )=1105.296 E(ELEC)=-23159.074 | | E(HARM)=0.000 E(CDIH)=11.317 E(NCS )=0.000 E(NOE )=70.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.578 E(kin)=41.663 temperature=2.349 | | Etotal =152.768 grad(E)=0.304 E(BOND)=32.823 E(ANGL)=28.410 | | E(DIHE)=13.899 E(IMPR)=16.533 E(VDW )=53.837 E(ELEC)=139.897 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11653.599 E(kin)=4436.146 temperature=250.125 | | Etotal =-16089.745 grad(E)=24.603 E(BOND)=1706.516 E(ANGL)=1210.236 | | E(DIHE)=2862.658 E(IMPR)=286.221 E(VDW )=1187.723 E(ELEC)=-23428.754 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=74.128 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11636.905 E(kin)=4442.849 temperature=250.503 | | Etotal =-16079.754 grad(E)=24.544 E(BOND)=1700.746 E(ANGL)=1230.100 | | E(DIHE)=2860.788 E(IMPR)=264.849 E(VDW )=1103.915 E(ELEC)=-23321.581 | | E(HARM)=0.000 E(CDIH)=11.911 E(NCS )=0.000 E(NOE )=69.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.839 E(kin)=33.673 temperature=1.899 | | Etotal =35.564 grad(E)=0.191 E(BOND)=22.044 E(ANGL)=16.508 | | E(DIHE)=5.124 E(IMPR)=10.504 E(VDW )=56.134 E(ELEC)=88.132 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11460.619 E(kin)=4458.034 temperature=251.360 | | Etotal =-15918.652 grad(E)=24.833 E(BOND)=1721.615 E(ANGL)=1237.785 | | E(DIHE)=2868.653 E(IMPR)=266.263 E(VDW )=1104.951 E(ELEC)=-23199.701 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=70.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.278 E(kin)=40.770 temperature=2.299 | | Etotal =162.699 grad(E)=0.326 E(BOND)=32.782 E(ANGL)=26.328 | | E(DIHE)=13.118 E(IMPR)=15.273 E(VDW )=54.423 E(ELEC)=146.874 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=7.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00577 0.01375 -0.00790 ang. mom. [amu A/ps] :-333091.05061 44609.71791 -44851.24105 kin. ener. [Kcal/mol] : 0.10125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-11923.209 E(kin)=4061.338 temperature=228.993 | | Etotal =-15984.547 grad(E)=25.215 E(BOND)=1680.232 E(ANGL)=1250.150 | | E(DIHE)=2862.658 E(IMPR)=377.788 E(VDW )=1187.723 E(ELEC)=-23428.754 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=74.128 | | 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 736362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12549.963 E(kin)=4056.411 temperature=228.715 | | Etotal =-16606.374 grad(E)=23.960 E(BOND)=1614.824 E(ANGL)=1118.320 | | E(DIHE)=2870.107 E(IMPR)=272.197 E(VDW )=1176.642 E(ELEC)=-23743.547 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=72.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12300.235 E(kin)=4067.221 temperature=229.324 | | Etotal =-16367.456 grad(E)=24.279 E(BOND)=1644.504 E(ANGL)=1191.348 | | E(DIHE)=2868.054 E(IMPR)=272.351 E(VDW )=1168.690 E(ELEC)=-23591.971 | | E(HARM)=0.000 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=68.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.100 E(kin)=35.371 temperature=1.994 | | Etotal =169.057 grad(E)=0.349 E(BOND)=32.078 E(ANGL)=38.690 | | E(DIHE)=6.797 E(IMPR)=17.440 E(VDW )=32.818 E(ELEC)=85.160 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=5.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12674.402 E(kin)=3947.073 temperature=222.550 | | Etotal =-16621.474 grad(E)=23.827 E(BOND)=1680.020 E(ANGL)=1133.048 | | E(DIHE)=2873.618 E(IMPR)=232.130 E(VDW )=1326.816 E(ELEC)=-23955.279 | | E(HARM)=0.000 E(CDIH)=10.017 E(NCS )=0.000 E(NOE )=78.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12643.530 E(kin)=4002.929 temperature=225.699 | | Etotal =-16646.459 grad(E)=23.747 E(BOND)=1607.562 E(ANGL)=1123.371 | | E(DIHE)=2867.902 E(IMPR)=253.837 E(VDW )=1256.649 E(ELEC)=-23841.764 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=72.297 | | 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)=27.870 E(kin)=23.161 temperature=1.306 | | Etotal =22.687 grad(E)=0.128 E(BOND)=25.526 E(ANGL)=18.587 | | E(DIHE)=6.288 E(IMPR)=10.533 E(VDW )=48.704 E(ELEC)=63.053 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=5.254 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12471.882 E(kin)=4035.075 temperature=227.512 | | Etotal =-16506.957 grad(E)=24.013 E(BOND)=1626.033 E(ANGL)=1157.359 | | E(DIHE)=2867.978 E(IMPR)=263.094 E(VDW )=1212.670 E(ELEC)=-23716.867 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=70.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.342 E(kin)=43.899 temperature=2.475 | | Etotal =184.413 grad(E)=0.374 E(BOND)=34.372 E(ANGL)=45.568 | | E(DIHE)=6.548 E(IMPR)=17.124 E(VDW )=60.487 E(ELEC)=145.647 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=5.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12735.921 E(kin)=4005.855 temperature=225.864 | | Etotal =-16741.776 grad(E)=23.526 E(BOND)=1609.048 E(ANGL)=1133.802 | | E(DIHE)=2877.175 E(IMPR)=252.262 E(VDW )=1248.931 E(ELEC)=-23937.507 | | E(HARM)=0.000 E(CDIH)=11.331 E(NCS )=0.000 E(NOE )=63.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12689.705 E(kin)=3999.341 temperature=225.497 | | Etotal =-16689.046 grad(E)=23.645 E(BOND)=1607.068 E(ANGL)=1138.775 | | E(DIHE)=2875.088 E(IMPR)=247.527 E(VDW )=1285.904 E(ELEC)=-23922.750 | | E(HARM)=0.000 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=69.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.108 E(kin)=21.756 temperature=1.227 | | Etotal =41.184 grad(E)=0.128 E(BOND)=20.392 E(ANGL)=18.541 | | E(DIHE)=10.082 E(IMPR)=8.828 E(VDW )=32.434 E(ELEC)=23.238 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=3.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12544.490 E(kin)=4023.163 temperature=226.840 | | Etotal =-16567.653 grad(E)=23.890 E(BOND)=1619.711 E(ANGL)=1151.164 | | E(DIHE)=2870.348 E(IMPR)=257.905 E(VDW )=1237.081 E(ELEC)=-23785.495 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=69.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.323 E(kin)=41.549 temperature=2.343 | | Etotal =174.944 grad(E)=0.359 E(BOND)=31.720 E(ANGL)=39.694 | | E(DIHE)=8.585 E(IMPR)=16.593 E(VDW )=63.100 E(ELEC)=154.083 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12838.239 E(kin)=3995.556 temperature=225.284 | | Etotal =-16833.795 grad(E)=23.480 E(BOND)=1612.568 E(ANGL)=1100.585 | | E(DIHE)=2897.006 E(IMPR)=250.041 E(VDW )=1372.029 E(ELEC)=-24139.322 | | E(HARM)=0.000 E(CDIH)=14.681 E(NCS )=0.000 E(NOE )=58.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12784.652 E(kin)=4002.890 temperature=225.697 | | Etotal =-16787.542 grad(E)=23.501 E(BOND)=1601.807 E(ANGL)=1117.060 | | E(DIHE)=2889.419 E(IMPR)=252.388 E(VDW )=1317.873 E(ELEC)=-24038.943 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=62.054 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.614 E(kin)=19.999 temperature=1.128 | | Etotal =44.656 grad(E)=0.137 E(BOND)=19.719 E(ANGL)=19.574 | | E(DIHE)=6.109 E(IMPR)=8.989 E(VDW )=31.866 E(ELEC)=75.329 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=6.337 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12604.530 E(kin)=4018.095 temperature=226.554 | | Etotal =-16622.626 grad(E)=23.793 E(BOND)=1615.235 E(ANGL)=1142.638 | | E(DIHE)=2875.115 E(IMPR)=256.526 E(VDW )=1257.279 E(ELEC)=-23848.857 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=67.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.433 E(kin)=38.364 temperature=2.163 | | Etotal =180.329 grad(E)=0.360 E(BOND)=30.198 E(ANGL)=38.673 | | E(DIHE)=11.524 E(IMPR)=15.245 E(VDW )=66.813 E(ELEC)=176.830 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=6.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.01236 -0.00179 -0.02308 ang. mom. [amu A/ps] : 1184.59963-300991.09265 115042.42128 kin. ener. [Kcal/mol] : 0.24487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-13257.733 E(kin)=3543.641 temperature=199.803 | | Etotal =-16801.373 grad(E)=23.613 E(BOND)=1591.357 E(ANGL)=1136.220 | | E(DIHE)=2897.006 E(IMPR)=268.038 E(VDW )=1372.029 E(ELEC)=-24139.322 | | E(HARM)=0.000 E(CDIH)=14.681 E(NCS )=0.000 E(NOE )=58.617 | | 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 744530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13656.254 E(kin)=3599.158 temperature=202.933 | | Etotal =-17255.413 grad(E)=22.515 E(BOND)=1548.394 E(ANGL)=1020.739 | | E(DIHE)=2864.872 E(IMPR)=227.978 E(VDW )=1343.781 E(ELEC)=-24339.207 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=69.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13487.513 E(kin)=3596.554 temperature=202.786 | | Etotal =-17084.067 grad(E)=23.058 E(BOND)=1558.636 E(ANGL)=1063.996 | | E(DIHE)=2885.810 E(IMPR)=239.366 E(VDW )=1319.327 E(ELEC)=-24227.287 | | E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=64.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.386 E(kin)=30.729 temperature=1.733 | | Etotal =115.730 grad(E)=0.237 E(BOND)=28.627 E(ANGL)=25.515 | | E(DIHE)=10.228 E(IMPR)=8.381 E(VDW )=33.861 E(ELEC)=69.746 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=5.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13813.442 E(kin)=3517.812 temperature=198.347 | | Etotal =-17331.254 grad(E)=22.695 E(BOND)=1570.622 E(ANGL)=1015.516 | | E(DIHE)=2870.687 E(IMPR)=217.383 E(VDW )=1414.655 E(ELEC)=-24498.563 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=70.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13742.866 E(kin)=3564.932 temperature=201.003 | | Etotal =-17307.799 grad(E)=22.670 E(BOND)=1539.650 E(ANGL)=1026.012 | | E(DIHE)=2867.856 E(IMPR)=219.061 E(VDW )=1363.062 E(ELEC)=-24400.966 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=69.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.674 E(kin)=22.597 temperature=1.274 | | Etotal =51.459 grad(E)=0.149 E(BOND)=22.123 E(ANGL)=15.444 | | E(DIHE)=5.500 E(IMPR)=9.903 E(VDW )=33.289 E(ELEC)=70.707 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=3.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13615.190 E(kin)=3580.743 temperature=201.895 | | Etotal =-17195.933 grad(E)=22.864 E(BOND)=1549.143 E(ANGL)=1045.004 | | E(DIHE)=2876.833 E(IMPR)=229.214 E(VDW )=1341.194 E(ELEC)=-24314.126 | | E(HARM)=0.000 E(CDIH)=9.690 E(NCS )=0.000 E(NOE )=67.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.912 E(kin)=31.264 temperature=1.763 | | Etotal =143.299 grad(E)=0.277 E(BOND)=27.287 E(ANGL)=28.381 | | E(DIHE)=12.166 E(IMPR)=13.683 E(VDW )=40.069 E(ELEC)=111.683 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13898.326 E(kin)=3502.297 temperature=197.472 | | Etotal =-17400.623 grad(E)=22.563 E(BOND)=1536.206 E(ANGL)=1007.018 | | E(DIHE)=2866.019 E(IMPR)=233.343 E(VDW )=1401.221 E(ELEC)=-24524.161 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=70.548 | | 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)=-13874.933 E(kin)=3557.013 temperature=200.557 | | Etotal =-17431.946 grad(E)=22.479 E(BOND)=1525.941 E(ANGL)=1013.592 | | E(DIHE)=2861.830 E(IMPR)=215.266 E(VDW )=1410.816 E(ELEC)=-24538.083 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=67.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.949 E(kin)=24.948 temperature=1.407 | | Etotal =35.391 grad(E)=0.179 E(BOND)=20.044 E(ANGL)=17.230 | | E(DIHE)=4.183 E(IMPR)=8.467 E(VDW )=11.657 E(ELEC)=32.133 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=3.633 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13701.771 E(kin)=3572.833 temperature=201.449 | | Etotal =-17274.604 grad(E)=22.736 E(BOND)=1541.409 E(ANGL)=1034.533 | | E(DIHE)=2871.832 E(IMPR)=224.565 E(VDW )=1364.402 E(ELEC)=-24388.778 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=67.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.198 E(kin)=31.372 temperature=1.769 | | Etotal =162.744 grad(E)=0.308 E(BOND)=27.385 E(ANGL)=29.244 | | E(DIHE)=12.431 E(IMPR)=13.854 E(VDW )=46.828 E(ELEC)=140.732 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13841.756 E(kin)=3513.004 temperature=198.076 | | Etotal =-17354.760 grad(E)=22.859 E(BOND)=1555.706 E(ANGL)=1038.055 | | E(DIHE)=2872.938 E(IMPR)=232.908 E(VDW )=1435.458 E(ELEC)=-24574.806 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=76.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13830.754 E(kin)=3541.329 temperature=199.673 | | Etotal =-17372.083 grad(E)=22.562 E(BOND)=1538.191 E(ANGL)=1025.199 | | E(DIHE)=2861.062 E(IMPR)=224.754 E(VDW )=1435.030 E(ELEC)=-24530.704 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=65.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.661 E(kin)=29.203 temperature=1.647 | | Etotal =29.910 grad(E)=0.233 E(BOND)=16.201 E(ANGL)=17.290 | | E(DIHE)=5.834 E(IMPR)=8.809 E(VDW )=22.065 E(ELEC)=33.007 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13734.016 E(kin)=3564.957 temperature=201.005 | | Etotal =-17298.974 grad(E)=22.692 E(BOND)=1540.605 E(ANGL)=1032.200 | | E(DIHE)=2869.140 E(IMPR)=224.612 E(VDW )=1382.059 E(ELEC)=-24424.260 | | E(HARM)=0.000 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=66.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.171 E(kin)=33.726 temperature=1.902 | | Etotal =147.883 grad(E)=0.300 E(BOND)=25.100 E(ANGL)=27.064 | | E(DIHE)=12.089 E(IMPR)=12.781 E(VDW )=51.977 E(ELEC)=137.489 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00133 -0.00888 0.00628 ang. mom. [amu A/ps] : 4315.39563 -35593.63714 172276.32988 kin. ener. [Kcal/mol] : 0.04269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-14268.455 E(kin)=3062.998 temperature=172.703 | | Etotal =-17331.453 grad(E)=22.939 E(BOND)=1535.541 E(ANGL)=1070.991 | | E(DIHE)=2872.938 E(IMPR)=243.443 E(VDW )=1435.458 E(ELEC)=-24574.806 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=76.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14770.246 E(kin)=3139.731 temperature=177.029 | | Etotal =-17909.977 grad(E)=21.550 E(BOND)=1448.443 E(ANGL)=938.412 | | E(DIHE)=2865.993 E(IMPR)=229.220 E(VDW )=1414.572 E(ELEC)=-24885.979 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=66.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14561.436 E(kin)=3166.539 temperature=178.541 | | Etotal =-17727.974 grad(E)=21.751 E(BOND)=1458.068 E(ANGL)=970.983 | | E(DIHE)=2863.867 E(IMPR)=206.970 E(VDW )=1405.609 E(ELEC)=-24708.747 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=65.906 | | 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)=152.400 E(kin)=35.472 temperature=2.000 | | Etotal =136.923 grad(E)=0.367 E(BOND)=30.234 E(ANGL)=21.200 | | E(DIHE)=4.042 E(IMPR)=11.903 E(VDW )=11.077 E(ELEC)=92.956 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14859.295 E(kin)=3086.856 temperature=174.048 | | Etotal =-17946.151 grad(E)=21.190 E(BOND)=1443.857 E(ANGL)=937.247 | | E(DIHE)=2862.958 E(IMPR)=199.161 E(VDW )=1532.428 E(ELEC)=-25003.918 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=70.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14849.202 E(kin)=3112.815 temperature=175.511 | | Etotal =-17962.017 grad(E)=21.232 E(BOND)=1423.907 E(ANGL)=932.109 | | E(DIHE)=2866.142 E(IMPR)=197.369 E(VDW )=1470.506 E(ELEC)=-24929.953 | | E(HARM)=0.000 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=67.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.146 E(kin)=23.895 temperature=1.347 | | Etotal =26.047 grad(E)=0.194 E(BOND)=22.915 E(ANGL)=17.527 | | E(DIHE)=5.605 E(IMPR)=7.880 E(VDW )=46.665 E(ELEC)=46.953 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14705.319 E(kin)=3139.677 temperature=177.026 | | Etotal =-17844.996 grad(E)=21.492 E(BOND)=1440.987 E(ANGL)=951.546 | | E(DIHE)=2865.004 E(IMPR)=202.169 E(VDW )=1438.058 E(ELEC)=-24819.350 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=66.858 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.786 E(kin)=40.450 temperature=2.281 | | Etotal =152.994 grad(E)=0.392 E(BOND)=31.802 E(ANGL)=27.497 | | E(DIHE)=5.017 E(IMPR)=11.177 E(VDW )=46.937 E(ELEC)=132.875 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14915.473 E(kin)=3117.745 temperature=175.789 | | Etotal =-18033.218 grad(E)=20.868 E(BOND)=1407.609 E(ANGL)=899.080 | | E(DIHE)=2881.111 E(IMPR)=189.363 E(VDW )=1518.662 E(ELEC)=-24997.689 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=61.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14897.577 E(kin)=3111.034 temperature=175.411 | | Etotal =-18008.611 grad(E)=21.137 E(BOND)=1420.335 E(ANGL)=919.244 | | E(DIHE)=2872.808 E(IMPR)=192.057 E(VDW )=1491.776 E(ELEC)=-24981.272 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=67.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.828 E(kin)=21.410 temperature=1.207 | | Etotal =28.995 grad(E)=0.174 E(BOND)=17.988 E(ANGL)=15.129 | | E(DIHE)=4.420 E(IMPR)=7.904 E(VDW )=20.930 E(ELEC)=20.030 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=2.237 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14769.405 E(kin)=3130.129 temperature=176.488 | | Etotal =-17899.534 grad(E)=21.374 E(BOND)=1434.103 E(ANGL)=940.779 | | E(DIHE)=2867.605 E(IMPR)=198.799 E(VDW )=1455.964 E(ELEC)=-24873.324 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=67.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.806 E(kin)=37.761 temperature=2.129 | | Etotal =147.763 grad(E)=0.375 E(BOND)=29.612 E(ANGL)=28.500 | | E(DIHE)=6.068 E(IMPR)=11.262 E(VDW )=47.497 E(ELEC)=133.156 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=3.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14916.748 E(kin)=3093.778 temperature=174.438 | | Etotal =-18010.526 grad(E)=21.092 E(BOND)=1427.600 E(ANGL)=933.614 | | E(DIHE)=2884.357 E(IMPR)=205.920 E(VDW )=1542.840 E(ELEC)=-25084.728 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=67.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14901.891 E(kin)=3103.494 temperature=174.986 | | Etotal =-18005.385 grad(E)=21.128 E(BOND)=1425.256 E(ANGL)=933.584 | | E(DIHE)=2883.574 E(IMPR)=197.939 E(VDW )=1520.866 E(ELEC)=-25040.292 | | E(HARM)=0.000 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=63.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.241 E(kin)=17.660 temperature=0.996 | | Etotal =20.245 grad(E)=0.175 E(BOND)=22.774 E(ANGL)=13.124 | | E(DIHE)=2.604 E(IMPR)=6.608 E(VDW )=8.888 E(ELEC)=29.197 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14802.527 E(kin)=3123.470 temperature=176.112 | | Etotal =-17925.997 grad(E)=21.312 E(BOND)=1431.891 E(ANGL)=938.980 | | E(DIHE)=2871.598 E(IMPR)=198.584 E(VDW )=1472.189 E(ELEC)=-24915.066 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=66.106 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.181 E(kin)=35.783 temperature=2.018 | | Etotal =136.304 grad(E)=0.353 E(BOND)=28.319 E(ANGL)=25.728 | | E(DIHE)=8.782 E(IMPR)=10.305 E(VDW )=50.015 E(ELEC)=136.887 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.00004 0.00306 -0.02818 ang. mom. [amu A/ps] : 71146.79056 142652.04510 86141.18673 kin. ener. [Kcal/mol] : 0.28563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-15279.673 E(kin)=2698.635 temperature=152.159 | | Etotal =-17978.308 grad(E)=21.249 E(BOND)=1417.354 E(ANGL)=966.262 | | E(DIHE)=2884.357 E(IMPR)=215.734 E(VDW )=1542.840 E(ELEC)=-25084.728 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=67.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15787.216 E(kin)=2687.509 temperature=151.531 | | Etotal =-18474.725 grad(E)=19.842 E(BOND)=1341.097 E(ANGL)=841.206 | | E(DIHE)=2873.605 E(IMPR)=178.517 E(VDW )=1513.087 E(ELEC)=-25289.072 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=59.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15598.998 E(kin)=2721.970 temperature=153.474 | | Etotal =-18320.969 grad(E)=20.125 E(BOND)=1352.232 E(ANGL)=877.133 | | E(DIHE)=2876.630 E(IMPR)=194.406 E(VDW )=1483.178 E(ELEC)=-25176.811 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=62.754 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.169 E(kin)=32.440 temperature=1.829 | | Etotal =121.719 grad(E)=0.317 E(BOND)=24.811 E(ANGL)=26.872 | | E(DIHE)=8.182 E(IMPR)=7.848 E(VDW )=22.957 E(ELEC)=66.100 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15921.342 E(kin)=2649.752 temperature=149.402 | | Etotal =-18571.094 grad(E)=19.531 E(BOND)=1366.085 E(ANGL)=825.211 | | E(DIHE)=2853.183 E(IMPR)=177.404 E(VDW )=1652.905 E(ELEC)=-25525.199 | | E(HARM)=0.000 E(CDIH)=10.660 E(NCS )=0.000 E(NOE )=68.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15875.920 E(kin)=2675.328 temperature=150.844 | | Etotal =-18551.248 grad(E)=19.637 E(BOND)=1329.855 E(ANGL)=827.541 | | E(DIHE)=2868.035 E(IMPR)=176.743 E(VDW )=1572.174 E(ELEC)=-25401.689 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=68.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.947 E(kin)=19.405 temperature=1.094 | | Etotal =38.802 grad(E)=0.148 E(BOND)=16.846 E(ANGL)=14.413 | | E(DIHE)=7.988 E(IMPR)=6.707 E(VDW )=59.545 E(ELEC)=78.363 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15737.459 E(kin)=2698.649 temperature=152.159 | | Etotal =-18436.108 grad(E)=19.881 E(BOND)=1341.044 E(ANGL)=852.337 | | E(DIHE)=2872.333 E(IMPR)=185.574 E(VDW )=1527.676 E(ELEC)=-25289.250 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=65.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.269 E(kin)=35.473 temperature=2.000 | | Etotal =146.348 grad(E)=0.348 E(BOND)=23.976 E(ANGL)=32.860 | | E(DIHE)=9.157 E(IMPR)=11.458 E(VDW )=63.375 E(ELEC)=133.782 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=4.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15965.292 E(kin)=2662.595 temperature=150.126 | | Etotal =-18627.886 grad(E)=19.542 E(BOND)=1339.045 E(ANGL)=819.744 | | E(DIHE)=2857.374 E(IMPR)=187.659 E(VDW )=1540.638 E(ELEC)=-25450.195 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=69.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15944.717 E(kin)=2666.292 temperature=150.335 | | Etotal =-18611.009 grad(E)=19.523 E(BOND)=1319.014 E(ANGL)=832.496 | | E(DIHE)=2852.314 E(IMPR)=180.718 E(VDW )=1609.048 E(ELEC)=-25482.170 | | E(HARM)=0.000 E(CDIH)=10.097 E(NCS )=0.000 E(NOE )=67.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.077 E(kin)=16.769 temperature=0.946 | | Etotal =19.849 grad(E)=0.128 E(BOND)=20.654 E(ANGL)=12.312 | | E(DIHE)=3.034 E(IMPR)=7.833 E(VDW )=42.710 E(ELEC)=29.992 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=2.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15806.545 E(kin)=2687.863 temperature=151.551 | | Etotal =-18494.409 grad(E)=19.762 E(BOND)=1333.701 E(ANGL)=845.723 | | E(DIHE)=2865.660 E(IMPR)=183.955 E(VDW )=1554.800 E(ELEC)=-25353.557 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=66.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.142 E(kin)=34.136 temperature=1.925 | | Etotal =145.628 grad(E)=0.338 E(BOND)=25.165 E(ANGL)=29.289 | | E(DIHE)=12.166 E(IMPR)=10.640 E(VDW )=68.972 E(ELEC)=143.186 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=4.184 | | 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 759902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15911.780 E(kin)=2658.495 temperature=149.895 | | Etotal =-18570.275 grad(E)=19.578 E(BOND)=1320.010 E(ANGL)=830.618 | | E(DIHE)=2864.428 E(IMPR)=186.924 E(VDW )=1478.626 E(ELEC)=-25333.451 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=72.583 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15933.468 E(kin)=2653.565 temperature=149.617 | | Etotal =-18587.032 grad(E)=19.541 E(BOND)=1317.225 E(ANGL)=834.504 | | E(DIHE)=2866.884 E(IMPR)=183.737 E(VDW )=1522.085 E(ELEC)=-25389.121 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=70.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.652 E(kin)=16.676 temperature=0.940 | | Etotal =24.020 grad(E)=0.109 E(BOND)=19.584 E(ANGL)=10.509 | | E(DIHE)=4.111 E(IMPR)=9.629 E(VDW )=23.929 E(ELEC)=33.530 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=4.337 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15838.276 E(kin)=2679.289 temperature=151.068 | | Etotal =-18517.565 grad(E)=19.706 E(BOND)=1329.582 E(ANGL)=842.918 | | E(DIHE)=2865.966 E(IMPR)=183.901 E(VDW )=1546.621 E(ELEC)=-25362.448 | | E(HARM)=0.000 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=67.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.846 E(kin)=34.118 temperature=1.924 | | Etotal =132.886 grad(E)=0.313 E(BOND)=24.935 E(ANGL)=26.355 | | E(DIHE)=10.748 E(IMPR)=10.397 E(VDW )=62.543 E(ELEC)=126.075 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=4.561 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.00024 -0.00141 -0.01250 ang. mom. [amu A/ps] : 63893.81403 -45300.14235 -8441.46114 kin. ener. [Kcal/mol] : 0.05625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-16349.141 E(kin)=2185.751 temperature=123.240 | | Etotal =-18534.892 grad(E)=19.768 E(BOND)=1320.010 E(ANGL)=859.592 | | E(DIHE)=2864.428 E(IMPR)=193.334 E(VDW )=1478.626 E(ELEC)=-25333.451 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=72.583 | | 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 761161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16828.427 E(kin)=2241.149 temperature=126.364 | | Etotal =-19069.576 grad(E)=18.049 E(BOND)=1250.406 E(ANGL)=725.400 | | E(DIHE)=2850.611 E(IMPR)=166.648 E(VDW )=1628.148 E(ELEC)=-25764.893 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=66.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16643.075 E(kin)=2276.093 temperature=128.334 | | Etotal =-18919.168 grad(E)=18.341 E(BOND)=1237.384 E(ANGL)=757.202 | | E(DIHE)=2867.037 E(IMPR)=169.023 E(VDW )=1514.870 E(ELEC)=-25539.354 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=66.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.528 E(kin)=34.353 temperature=1.937 | | Etotal =126.091 grad(E)=0.371 E(BOND)=28.429 E(ANGL)=25.715 | | E(DIHE)=6.824 E(IMPR)=6.640 E(VDW )=54.424 E(ELEC)=134.969 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=1.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16962.520 E(kin)=2198.563 temperature=123.963 | | Etotal =-19161.083 grad(E)=17.907 E(BOND)=1276.220 E(ANGL)=705.699 | | E(DIHE)=2851.857 E(IMPR)=153.804 E(VDW )=1705.497 E(ELEC)=-25930.563 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=69.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16919.234 E(kin)=2232.186 temperature=125.859 | | Etotal =-19151.420 grad(E)=17.806 E(BOND)=1219.568 E(ANGL)=718.176 | | E(DIHE)=2850.020 E(IMPR)=157.771 E(VDW )=1684.801 E(ELEC)=-25857.168 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=67.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.304 E(kin)=16.954 temperature=0.956 | | Etotal =33.614 grad(E)=0.141 E(BOND)=25.539 E(ANGL)=12.491 | | E(DIHE)=4.965 E(IMPR)=6.571 E(VDW )=29.990 E(ELEC)=51.762 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16781.155 E(kin)=2254.139 temperature=127.096 | | Etotal =-19035.294 grad(E)=18.074 E(BOND)=1228.476 E(ANGL)=737.689 | | E(DIHE)=2858.529 E(IMPR)=163.397 E(VDW )=1599.836 E(ELEC)=-25698.261 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=67.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.386 E(kin)=34.867 temperature=1.966 | | Etotal =148.323 grad(E)=0.388 E(BOND)=28.453 E(ANGL)=28.096 | | E(DIHE)=10.393 E(IMPR)=8.677 E(VDW )=95.655 E(ELEC)=188.943 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=1.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16968.188 E(kin)=2234.580 temperature=125.993 | | Etotal =-19202.769 grad(E)=17.643 E(BOND)=1243.560 E(ANGL)=707.406 | | E(DIHE)=2874.207 E(IMPR)=153.796 E(VDW )=1608.119 E(ELEC)=-25860.693 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=62.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16964.359 E(kin)=2218.582 temperature=125.091 | | Etotal =-19182.941 grad(E)=17.702 E(BOND)=1206.174 E(ANGL)=703.458 | | E(DIHE)=2867.435 E(IMPR)=156.422 E(VDW )=1665.017 E(ELEC)=-25856.746 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=68.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.571 E(kin)=15.385 temperature=0.867 | | Etotal =15.970 grad(E)=0.156 E(BOND)=23.262 E(ANGL)=11.400 | | E(DIHE)=5.712 E(IMPR)=5.424 E(VDW )=41.101 E(ELEC)=41.410 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=3.889 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16842.223 E(kin)=2242.287 temperature=126.428 | | Etotal =-19084.510 grad(E)=17.950 E(BOND)=1221.042 E(ANGL)=726.279 | | E(DIHE)=2861.497 E(IMPR)=161.072 E(VDW )=1621.563 E(ELEC)=-25751.089 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=67.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.272 E(kin)=34.210 temperature=1.929 | | Etotal =139.985 grad(E)=0.373 E(BOND)=28.820 E(ANGL)=28.809 | | E(DIHE)=10.025 E(IMPR)=8.415 E(VDW )=87.219 E(ELEC)=173.069 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=2.732 | | 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 764116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16952.140 E(kin)=2214.665 temperature=124.871 | | Etotal =-19166.805 grad(E)=17.912 E(BOND)=1241.609 E(ANGL)=716.680 | | E(DIHE)=2874.015 E(IMPR)=164.623 E(VDW )=1660.474 E(ELEC)=-25893.535 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=62.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16972.818 E(kin)=2214.842 temperature=124.881 | | Etotal =-19187.660 grad(E)=17.703 E(BOND)=1207.648 E(ANGL)=710.138 | | E(DIHE)=2871.084 E(IMPR)=165.397 E(VDW )=1636.825 E(ELEC)=-25852.003 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=65.232 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.329 E(kin)=11.178 temperature=0.630 | | Etotal =15.032 grad(E)=0.090 E(BOND)=26.455 E(ANGL)=11.315 | | E(DIHE)=4.322 E(IMPR)=8.589 E(VDW )=11.242 E(ELEC)=30.480 | | E(HARM)=0.000 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16874.871 E(kin)=2235.426 temperature=126.041 | | Etotal =-19110.297 grad(E)=17.888 E(BOND)=1217.693 E(ANGL)=722.244 | | E(DIHE)=2863.894 E(IMPR)=162.153 E(VDW )=1625.378 E(ELEC)=-25776.318 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=66.935 | | E(COUP)=0.000 E(CARB)=0.000 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)=155.578 E(kin)=32.407 temperature=1.827 | | Etotal =129.416 grad(E)=0.343 E(BOND)=28.837 E(ANGL)=26.520 | | E(DIHE)=9.863 E(IMPR)=8.664 E(VDW )=76.030 E(ELEC)=156.864 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=3.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.00380 0.01158 -0.01447 ang. mom. [amu A/ps] : 27000.31333 38803.79036 -76139.44713 kin. ener. [Kcal/mol] : 0.12726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-17387.386 E(kin)=1756.419 temperature=99.033 | | Etotal =-19143.805 grad(E)=18.024 E(BOND)=1241.609 E(ANGL)=739.680 | | E(DIHE)=2874.015 E(IMPR)=164.623 E(VDW )=1660.474 E(ELEC)=-25893.535 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=62.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17841.104 E(kin)=1791.088 temperature=100.988 | | Etotal =-19632.192 grad(E)=16.043 E(BOND)=1141.236 E(ANGL)=600.954 | | E(DIHE)=2864.161 E(IMPR)=145.259 E(VDW )=1653.037 E(ELEC)=-26107.829 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=64.549 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17675.435 E(kin)=1828.847 temperature=103.117 | | Etotal =-19504.282 grad(E)=16.522 E(BOND)=1132.554 E(ANGL)=644.671 | | E(DIHE)=2867.248 E(IMPR)=145.965 E(VDW )=1638.870 E(ELEC)=-26006.110 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=65.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.401 E(kin)=34.084 temperature=1.922 | | Etotal =115.975 grad(E)=0.394 E(BOND)=28.152 E(ANGL)=32.915 | | E(DIHE)=3.987 E(IMPR)=5.628 E(VDW )=8.361 E(ELEC)=72.252 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=2.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17927.535 E(kin)=1787.828 temperature=100.804 | | Etotal =-19715.362 grad(E)=15.782 E(BOND)=1155.188 E(ANGL)=575.767 | | E(DIHE)=2850.844 E(IMPR)=134.907 E(VDW )=1759.757 E(ELEC)=-26272.400 | | E(HARM)=0.000 E(CDIH)=9.863 E(NCS )=0.000 E(NOE )=70.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17873.123 E(kin)=1783.901 temperature=100.583 | | Etotal =-19657.024 grad(E)=16.091 E(BOND)=1112.024 E(ANGL)=613.159 | | E(DIHE)=2860.307 E(IMPR)=136.793 E(VDW )=1737.039 E(ELEC)=-26190.586 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=66.503 | | 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)=30.329 E(kin)=17.907 temperature=1.010 | | Etotal =38.196 grad(E)=0.231 E(BOND)=22.168 E(ANGL)=13.323 | | E(DIHE)=5.006 E(IMPR)=4.917 E(VDW )=32.033 E(ELEC)=61.613 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17774.279 E(kin)=1806.374 temperature=101.850 | | Etotal =-19580.653 grad(E)=16.307 E(BOND)=1122.289 E(ANGL)=628.915 | | E(DIHE)=2863.777 E(IMPR)=141.379 E(VDW )=1687.955 E(ELEC)=-26098.348 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=65.797 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.726 E(kin)=35.302 temperature=1.990 | | Etotal =115.270 grad(E)=0.388 E(BOND)=27.338 E(ANGL)=29.643 | | E(DIHE)=5.703 E(IMPR)=6.997 E(VDW )=54.381 E(ELEC)=114.088 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17929.231 E(kin)=1792.320 temperature=101.057 | | Etotal =-19721.552 grad(E)=15.900 E(BOND)=1120.103 E(ANGL)=620.024 | | E(DIHE)=2865.915 E(IMPR)=139.858 E(VDW )=1754.319 E(ELEC)=-26287.892 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=61.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17928.957 E(kin)=1774.037 temperature=100.026 | | Etotal =-19702.994 grad(E)=15.969 E(BOND)=1108.899 E(ANGL)=617.397 | | E(DIHE)=2856.501 E(IMPR)=136.358 E(VDW )=1751.978 E(ELEC)=-26249.146 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=66.752 | | 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)=5.254 E(kin)=15.000 temperature=0.846 | | Etotal =15.944 grad(E)=0.217 E(BOND)=23.012 E(ANGL)=13.573 | | E(DIHE)=3.781 E(IMPR)=3.797 E(VDW )=6.656 E(ELEC)=25.607 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=2.487 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17825.838 E(kin)=1795.595 temperature=101.242 | | Etotal =-19621.433 grad(E)=16.194 E(BOND)=1117.826 E(ANGL)=625.076 | | E(DIHE)=2861.352 E(IMPR)=139.705 E(VDW )=1709.296 E(ELEC)=-26148.614 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=66.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.809 E(kin)=33.737 temperature=1.902 | | Etotal =110.765 grad(E)=0.376 E(BOND)=26.732 E(ANGL)=26.014 | | E(DIHE)=6.182 E(IMPR)=6.561 E(VDW )=53.825 E(ELEC)=118.107 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17924.897 E(kin)=1741.250 temperature=98.178 | | Etotal =-19666.147 grad(E)=16.309 E(BOND)=1129.336 E(ANGL)=640.546 | | E(DIHE)=2858.011 E(IMPR)=151.523 E(VDW )=1734.838 E(ELEC)=-26254.536 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17944.818 E(kin)=1772.407 temperature=99.935 | | Etotal =-19717.225 grad(E)=15.935 E(BOND)=1104.301 E(ANGL)=621.989 | | E(DIHE)=2865.960 E(IMPR)=137.508 E(VDW )=1729.256 E(ELEC)=-26245.638 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=62.375 | | 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)=7.836 E(kin)=14.508 temperature=0.818 | | Etotal =17.226 grad(E)=0.169 E(BOND)=20.301 E(ANGL)=12.316 | | E(DIHE)=3.601 E(IMPR)=4.681 E(VDW )=10.012 E(ELEC)=23.344 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=3.037 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17855.583 E(kin)=1789.798 temperature=100.915 | | Etotal =-19645.381 grad(E)=16.129 E(BOND)=1114.444 E(ANGL)=624.304 | | E(DIHE)=2862.504 E(IMPR)=139.156 E(VDW )=1714.286 E(ELEC)=-26172.870 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=65.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.256 E(kin)=31.734 temperature=1.789 | | Etotal =104.864 grad(E)=0.355 E(BOND)=25.947 E(ANGL)=23.393 | | E(DIHE)=5.990 E(IMPR)=6.218 E(VDW )=47.672 E(ELEC)=111.190 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.01027 -0.01733 0.02364 ang. mom. [amu A/ps] :-106930.62639 19932.50851-115676.86702 kin. ener. [Kcal/mol] : 0.34297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-18353.877 E(kin)=1312.270 temperature=73.990 | | Etotal =-19666.147 grad(E)=16.309 E(BOND)=1129.336 E(ANGL)=640.546 | | E(DIHE)=2858.011 E(IMPR)=151.523 E(VDW )=1734.838 E(ELEC)=-26254.536 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18841.091 E(kin)=1372.641 temperature=77.394 | | Etotal =-20213.733 grad(E)=13.954 E(BOND)=1005.187 E(ANGL)=527.640 | | E(DIHE)=2851.549 E(IMPR)=116.799 E(VDW )=1755.074 E(ELEC)=-26535.744 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=59.243 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18657.889 E(kin)=1390.310 temperature=78.391 | | Etotal =-20048.199 grad(E)=14.469 E(BOND)=1031.548 E(ANGL)=550.977 | | E(DIHE)=2856.754 E(IMPR)=120.741 E(VDW )=1711.069 E(ELEC)=-26388.911 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=63.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.604 E(kin)=33.487 temperature=1.888 | | Etotal =128.659 grad(E)=0.499 E(BOND)=22.877 E(ANGL)=26.496 | | E(DIHE)=2.267 E(IMPR)=6.588 E(VDW )=19.057 E(ELEC)=92.304 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=2.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18914.486 E(kin)=1332.699 temperature=75.142 | | Etotal =-20247.185 grad(E)=13.611 E(BOND)=1030.110 E(ANGL)=491.252 | | E(DIHE)=2849.965 E(IMPR)=116.709 E(VDW )=1892.746 E(ELEC)=-26703.648 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=66.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18893.046 E(kin)=1337.849 temperature=75.433 | | Etotal =-20230.896 grad(E)=13.882 E(BOND)=1011.208 E(ANGL)=523.813 | | E(DIHE)=2850.023 E(IMPR)=115.795 E(VDW )=1834.885 E(ELEC)=-26638.563 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=64.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.564 E(kin)=15.929 temperature=0.898 | | Etotal =20.195 grad(E)=0.268 E(BOND)=19.066 E(ANGL)=14.700 | | E(DIHE)=2.231 E(IMPR)=2.631 E(VDW )=41.352 E(ELEC)=47.531 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=2.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18775.468 E(kin)=1364.080 temperature=76.912 | | Etotal =-20139.547 grad(E)=14.175 E(BOND)=1021.378 E(ANGL)=537.395 | | E(DIHE)=2853.388 E(IMPR)=118.268 E(VDW )=1772.977 E(ELEC)=-26513.737 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=63.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.652 E(kin)=37.089 temperature=2.091 | | Etotal =129.711 grad(E)=0.497 E(BOND)=23.385 E(ANGL)=25.368 | | E(DIHE)=4.047 E(IMPR)=5.593 E(VDW )=69.780 E(ELEC)=144.814 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=2.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18909.123 E(kin)=1324.987 temperature=74.707 | | Etotal =-20234.109 grad(E)=13.771 E(BOND)=1035.214 E(ANGL)=505.989 | | E(DIHE)=2857.867 E(IMPR)=112.795 E(VDW )=1850.828 E(ELEC)=-26663.133 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=60.345 | | 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)=-18922.151 E(kin)=1329.476 temperature=74.961 | | Etotal =-20251.627 grad(E)=13.808 E(BOND)=1010.266 E(ANGL)=512.392 | | E(DIHE)=2851.722 E(IMPR)=115.050 E(VDW )=1875.680 E(ELEC)=-26684.883 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=61.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.941 E(kin)=11.561 temperature=0.652 | | Etotal =13.470 grad(E)=0.173 E(BOND)=16.899 E(ANGL)=9.069 | | E(DIHE)=3.084 E(IMPR)=4.647 E(VDW )=13.531 E(ELEC)=23.878 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=1.934 | | 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)=-18824.362 E(kin)=1352.545 temperature=76.261 | | Etotal =-20176.907 grad(E)=14.053 E(BOND)=1017.674 E(ANGL)=529.060 | | E(DIHE)=2852.833 E(IMPR)=117.195 E(VDW )=1807.211 E(ELEC)=-26570.786 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=63.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.600 E(kin)=35.039 temperature=1.976 | | Etotal =118.612 grad(E)=0.452 E(BOND)=22.073 E(ANGL)=24.400 | | E(DIHE)=3.835 E(IMPR)=5.509 E(VDW )=75.174 E(ELEC)=143.805 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18916.578 E(kin)=1309.473 temperature=73.833 | | Etotal =-20226.051 grad(E)=13.966 E(BOND)=1045.076 E(ANGL)=535.279 | | E(DIHE)=2860.186 E(IMPR)=112.003 E(VDW )=1789.156 E(ELEC)=-26638.793 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=64.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18912.394 E(kin)=1331.051 temperature=75.049 | | Etotal =-20243.445 grad(E)=13.840 E(BOND)=1010.876 E(ANGL)=522.900 | | E(DIHE)=2856.991 E(IMPR)=120.246 E(VDW )=1817.123 E(ELEC)=-26640.921 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=62.614 | | 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)=7.060 E(kin)=8.450 temperature=0.476 | | Etotal =10.370 grad(E)=0.111 E(BOND)=13.496 E(ANGL)=7.520 | | E(DIHE)=3.188 E(IMPR)=4.202 E(VDW )=24.398 E(ELEC)=24.218 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=1.726 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18846.370 E(kin)=1347.172 temperature=75.958 | | Etotal =-20193.542 grad(E)=14.000 E(BOND)=1015.975 E(ANGL)=527.520 | | E(DIHE)=2853.872 E(IMPR)=117.958 E(VDW )=1809.689 E(ELEC)=-26588.320 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=63.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.435 E(kin)=32.020 temperature=1.805 | | Etotal =106.811 grad(E)=0.406 E(BOND)=20.484 E(ANGL)=21.628 | | E(DIHE)=4.100 E(IMPR)=5.378 E(VDW )=66.375 E(ELEC)=128.759 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : -0.01257 0.00034 -0.02511 ang. mom. [amu A/ps] : 123028.24012 -42423.44392 -12402.38447 kin. ener. [Kcal/mol] : 0.28032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-19347.677 E(kin)=878.374 temperature=49.526 | | Etotal =-20226.051 grad(E)=13.966 E(BOND)=1045.076 E(ANGL)=535.279 | | E(DIHE)=2860.186 E(IMPR)=112.003 E(VDW )=1789.156 E(ELEC)=-26638.793 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=64.443 | | 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 775200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19819.681 E(kin)=901.437 temperature=50.826 | | Etotal =-20721.118 grad(E)=11.464 E(BOND)=932.208 E(ANGL)=430.419 | | E(DIHE)=2851.259 E(IMPR)=95.894 E(VDW )=1864.942 E(ELEC)=-26960.382 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=60.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19638.887 E(kin)=944.453 temperature=53.252 | | Etotal =-20583.340 grad(E)=11.890 E(BOND)=925.992 E(ANGL)=453.303 | | E(DIHE)=2853.446 E(IMPR)=103.029 E(VDW )=1807.856 E(ELEC)=-26793.360 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=60.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.901 E(kin)=30.630 temperature=1.727 | | Etotal =121.898 grad(E)=0.546 E(BOND)=22.013 E(ANGL)=22.741 | | E(DIHE)=4.171 E(IMPR)=5.863 E(VDW )=33.027 E(ELEC)=110.768 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19885.601 E(kin)=883.076 temperature=49.791 | | Etotal =-20768.677 grad(E)=11.123 E(BOND)=919.056 E(ANGL)=410.993 | | E(DIHE)=2842.788 E(IMPR)=91.623 E(VDW )=1927.219 E(ELEC)=-27034.601 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=67.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19856.102 E(kin)=894.094 temperature=50.412 | | Etotal =-20750.197 grad(E)=11.236 E(BOND)=906.748 E(ANGL)=424.290 | | E(DIHE)=2845.113 E(IMPR)=96.183 E(VDW )=1913.078 E(ELEC)=-27003.117 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=62.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.421 E(kin)=12.857 temperature=0.725 | | Etotal =20.430 grad(E)=0.203 E(BOND)=18.119 E(ANGL)=8.256 | | E(DIHE)=2.188 E(IMPR)=2.942 E(VDW )=21.550 E(ELEC)=36.021 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=2.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19747.495 E(kin)=919.274 temperature=51.832 | | Etotal =-20666.768 grad(E)=11.563 E(BOND)=916.370 E(ANGL)=438.796 | | E(DIHE)=2849.280 E(IMPR)=99.606 E(VDW )=1860.467 E(ELEC)=-26898.239 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=61.405 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.336 E(kin)=34.435 temperature=1.942 | | Etotal =120.824 grad(E)=0.526 E(BOND)=22.339 E(ANGL)=22.430 | | E(DIHE)=5.334 E(IMPR)=5.765 E(VDW )=59.544 E(ELEC)=133.353 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=2.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19886.439 E(kin)=898.792 temperature=50.677 | | Etotal =-20785.232 grad(E)=11.026 E(BOND)=900.831 E(ANGL)=416.752 | | E(DIHE)=2853.257 E(IMPR)=88.724 E(VDW )=1896.946 E(ELEC)=-27005.120 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=56.699 | | 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)=-19889.755 E(kin)=887.340 temperature=50.031 | | Etotal =-20777.095 grad(E)=11.127 E(BOND)=904.098 E(ANGL)=426.010 | | E(DIHE)=2847.841 E(IMPR)=91.607 E(VDW )=1901.857 E(ELEC)=-27015.274 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=60.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.697 E(kin)=10.110 temperature=0.570 | | Etotal =9.918 grad(E)=0.113 E(BOND)=17.354 E(ANGL)=7.440 | | E(DIHE)=2.545 E(IMPR)=2.555 E(VDW )=10.237 E(ELEC)=18.397 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=2.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19794.915 E(kin)=908.629 temperature=51.232 | | Etotal =-20703.544 grad(E)=11.418 E(BOND)=912.279 E(ANGL)=434.534 | | E(DIHE)=2848.800 E(IMPR)=96.940 E(VDW )=1874.264 E(ELEC)=-26937.251 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=61.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.174 E(kin)=32.422 temperature=1.828 | | Etotal =111.669 grad(E)=0.481 E(BOND)=21.600 E(ANGL)=19.753 | | E(DIHE)=4.646 E(IMPR)=6.209 E(VDW )=52.719 E(ELEC)=122.523 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.546 | | 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 778990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19865.250 E(kin)=861.421 temperature=48.570 | | Etotal =-20726.671 grad(E)=11.600 E(BOND)=935.875 E(ANGL)=442.459 | | E(DIHE)=2843.487 E(IMPR)=99.611 E(VDW )=1923.938 E(ELEC)=-27041.195 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=64.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19876.794 E(kin)=883.788 temperature=49.831 | | Etotal =-20760.583 grad(E)=11.171 E(BOND)=904.588 E(ANGL)=425.167 | | E(DIHE)=2848.503 E(IMPR)=91.107 E(VDW )=1916.288 E(ELEC)=-27013.722 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=61.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.236 E(kin)=9.032 temperature=0.509 | | Etotal =10.479 grad(E)=0.149 E(BOND)=15.554 E(ANGL)=8.331 | | E(DIHE)=3.036 E(IMPR)=3.702 E(VDW )=6.748 E(ELEC)=17.912 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19815.385 E(kin)=902.419 temperature=50.882 | | Etotal =-20717.804 grad(E)=11.356 E(BOND)=910.356 E(ANGL)=432.192 | | E(DIHE)=2848.726 E(IMPR)=95.482 E(VDW )=1884.770 E(ELEC)=-26956.368 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=61.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.662 E(kin)=30.405 temperature=1.714 | | Etotal =99.950 grad(E)=0.436 E(BOND)=20.530 E(ANGL)=18.068 | | E(DIHE)=4.303 E(IMPR)=6.222 E(VDW )=49.265 E(ELEC)=111.515 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=2.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 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: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 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: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 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: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 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: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 velocity [A/ps] : 0.00746 0.00839 -0.00542 ang. mom. [amu A/ps] : -22986.12805 -43032.85625 -4491.90802 kin. ener. [Kcal/mol] : 0.05527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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)=-20280.456 E(kin)=446.216 temperature=25.159 | | Etotal =-20726.671 grad(E)=11.600 E(BOND)=935.875 E(ANGL)=442.459 | | E(DIHE)=2843.487 E(IMPR)=99.611 E(VDW )=1923.938 E(ELEC)=-27041.195 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=64.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20763.319 E(kin)=462.215 temperature=26.061 | | Etotal =-21225.534 grad(E)=8.079 E(BOND)=818.055 E(ANGL)=334.465 | | E(DIHE)=2838.853 E(IMPR)=70.059 E(VDW )=1930.260 E(ELEC)=-27282.329 | | E(HARM)=0.000 E(CDIH)=5.710 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20593.573 E(kin)=502.230 temperature=28.317 | | Etotal =-21095.803 grad(E)=8.711 E(BOND)=819.946 E(ANGL)=354.397 | | E(DIHE)=2844.130 E(IMPR)=75.128 E(VDW )=1896.013 E(ELEC)=-27150.744 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=60.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.398 E(kin)=35.678 temperature=2.012 | | Etotal =116.839 grad(E)=0.738 E(BOND)=22.176 E(ANGL)=23.192 | | E(DIHE)=2.110 E(IMPR)=4.630 E(VDW )=16.951 E(ELEC)=78.213 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=1.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20826.693 E(kin)=446.090 temperature=25.152 | | Etotal =-21272.784 grad(E)=7.697 E(BOND)=812.836 E(ANGL)=318.337 | | E(DIHE)=2841.974 E(IMPR)=71.307 E(VDW )=1989.598 E(ELEC)=-27375.677 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=62.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20801.112 E(kin)=450.614 temperature=25.407 | | Etotal =-21251.726 grad(E)=7.865 E(BOND)=802.005 E(ANGL)=331.399 | | E(DIHE)=2840.803 E(IMPR)=70.277 E(VDW )=1968.338 E(ELEC)=-27330.558 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=60.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.245 E(kin)=9.447 temperature=0.533 | | Etotal =16.914 grad(E)=0.259 E(BOND)=13.886 E(ANGL)=7.108 | | E(DIHE)=1.757 E(IMPR)=1.649 E(VDW )=17.073 E(ELEC)=31.328 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20697.343 E(kin)=476.422 temperature=26.862 | | Etotal =-21173.764 grad(E)=8.288 E(BOND)=810.976 E(ANGL)=342.898 | | E(DIHE)=2842.467 E(IMPR)=72.703 E(VDW )=1932.175 E(ELEC)=-27240.651 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=60.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.527 E(kin)=36.704 temperature=2.069 | | Etotal =114.222 grad(E)=0.696 E(BOND)=20.561 E(ANGL)=20.650 | | E(DIHE)=2.557 E(IMPR)=4.238 E(VDW )=39.964 E(ELEC)=107.855 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=1.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20829.712 E(kin)=449.702 temperature=25.356 | | Etotal =-21279.414 grad(E)=7.647 E(BOND)=798.358 E(ANGL)=320.242 | | E(DIHE)=2844.461 E(IMPR)=74.290 E(VDW )=1948.236 E(ELEC)=-27330.502 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=61.338 | | 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)=-20831.596 E(kin)=443.891 temperature=25.028 | | Etotal =-21275.487 grad(E)=7.738 E(BOND)=798.787 E(ANGL)=324.832 | | E(DIHE)=2842.539 E(IMPR)=71.899 E(VDW )=1982.611 E(ELEC)=-27360.678 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=59.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.838 E(kin)=6.668 temperature=0.376 | | Etotal =6.311 grad(E)=0.121 E(BOND)=12.319 E(ANGL)=4.461 | | E(DIHE)=0.964 E(IMPR)=1.481 E(VDW )=14.232 E(ELEC)=16.047 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=0.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20742.094 E(kin)=465.578 temperature=26.251 | | Etotal =-21207.672 grad(E)=8.105 E(BOND)=806.913 E(ANGL)=336.876 | | E(DIHE)=2842.491 E(IMPR)=72.435 E(VDW )=1948.987 E(ELEC)=-27280.660 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=60.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.351 E(kin)=33.884 temperature=1.910 | | Etotal =104.931 grad(E)=0.629 E(BOND)=19.116 E(ANGL)=19.064 | | E(DIHE)=2.161 E(IMPR)=3.584 E(VDW )=41.201 E(ELEC)=105.083 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=1.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20807.712 E(kin)=434.788 temperature=24.515 | | Etotal =-21242.500 grad(E)=7.995 E(BOND)=806.325 E(ANGL)=338.496 | | E(DIHE)=2845.274 E(IMPR)=74.539 E(VDW )=1931.229 E(ELEC)=-27299.946 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=57.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20823.473 E(kin)=440.492 temperature=24.837 | | Etotal =-21263.965 grad(E)=7.775 E(BOND)=796.216 E(ANGL)=329.522 | | E(DIHE)=2844.324 E(IMPR)=74.377 E(VDW )=1931.511 E(ELEC)=-27304.674 | | E(HARM)=0.000 E(CDIH)=5.239 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)=7.313 E(kin)=4.375 temperature=0.247 | | Etotal =9.778 grad(E)=0.084 E(BOND)=12.795 E(ANGL)=5.070 | | E(DIHE)=1.112 E(IMPR)=2.224 E(VDW )=11.894 E(ELEC)=18.347 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=2.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20762.438 E(kin)=459.307 temperature=25.897 | | Etotal =-21221.745 grad(E)=8.023 E(BOND)=804.239 E(ANGL)=335.038 | | E(DIHE)=2842.949 E(IMPR)=72.921 E(VDW )=1944.618 E(ELEC)=-27286.664 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=60.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.454 E(kin)=31.366 temperature=1.769 | | Etotal =94.212 grad(E)=0.564 E(BOND)=18.343 E(ANGL)=17.004 | | E(DIHE)=2.107 E(IMPR)=3.403 E(VDW )=36.957 E(ELEC)=92.055 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.601 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.17351 22.09855 36.16215 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= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21242.500 grad(E)=7.995 E(BOND)=806.325 E(ANGL)=338.496 | | E(DIHE)=2845.274 E(IMPR)=74.539 E(VDW )=1931.229 E(ELEC)=-27299.946 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=57.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21250.378 grad(E)=7.761 E(BOND)=802.693 E(ANGL)=335.185 | | E(DIHE)=2845.249 E(IMPR)=73.842 E(VDW )=1931.089 E(ELEC)=-27299.994 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=57.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21310.690 grad(E)=5.789 E(BOND)=774.064 E(ANGL)=310.397 | | E(DIHE)=2845.057 E(IMPR)=68.954 E(VDW )=1929.912 E(ELEC)=-27300.426 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=57.306 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.341 grad(E)=4.390 E(BOND)=733.406 E(ANGL)=288.370 | | E(DIHE)=2844.806 E(IMPR)=68.097 E(VDW )=1927.473 E(ELEC)=-27301.583 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=57.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21400.520 grad(E)=6.643 E(BOND)=710.879 E(ANGL)=278.813 | | E(DIHE)=2844.128 E(IMPR)=81.958 E(VDW )=1924.753 E(ELEC)=-27302.044 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=57.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21406.420 grad(E)=4.344 E(BOND)=715.746 E(ANGL)=281.193 | | E(DIHE)=2844.317 E(IMPR)=67.658 E(VDW )=1925.560 E(ELEC)=-27301.897 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=57.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21440.318 grad(E)=2.315 E(BOND)=702.539 E(ANGL)=270.392 | | E(DIHE)=2844.171 E(IMPR)=61.617 E(VDW )=1922.900 E(ELEC)=-27302.887 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=57.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21442.267 grad(E)=2.715 E(BOND)=702.059 E(ANGL)=268.691 | | E(DIHE)=2844.156 E(IMPR)=62.879 E(VDW )=1922.171 E(ELEC)=-27303.193 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=56.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21454.954 grad(E)=2.943 E(BOND)=698.442 E(ANGL)=265.291 | | E(DIHE)=2844.401 E(IMPR)=61.802 E(VDW )=1919.994 E(ELEC)=-27305.583 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=56.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21455.067 grad(E)=2.680 E(BOND)=698.578 E(ANGL)=265.460 | | E(DIHE)=2844.376 E(IMPR)=61.004 E(VDW )=1920.174 E(ELEC)=-27305.377 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=56.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21467.936 grad(E)=2.730 E(BOND)=694.626 E(ANGL)=262.622 | | E(DIHE)=2844.272 E(IMPR)=61.368 E(VDW )=1917.560 E(ELEC)=-27308.986 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=56.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21467.949 grad(E)=2.818 E(BOND)=694.578 E(ANGL)=262.575 | | E(DIHE)=2844.270 E(IMPR)=61.653 E(VDW )=1917.479 E(ELEC)=-27309.104 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=56.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21485.054 grad(E)=1.699 E(BOND)=691.927 E(ANGL)=260.214 | | E(DIHE)=2843.889 E(IMPR)=57.555 E(VDW )=1914.650 E(ELEC)=-27314.108 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=57.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21487.117 grad(E)=2.121 E(BOND)=692.491 E(ANGL)=260.196 | | E(DIHE)=2843.742 E(IMPR)=58.629 E(VDW )=1913.403 E(ELEC)=-27316.535 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=57.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21501.607 grad(E)=1.706 E(BOND)=690.498 E(ANGL)=256.816 | | E(DIHE)=2844.110 E(IMPR)=57.720 E(VDW )=1911.153 E(ELEC)=-27323.497 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=57.420 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21503.418 grad(E)=2.329 E(BOND)=691.594 E(ANGL)=256.311 | | E(DIHE)=2844.323 E(IMPR)=59.129 E(VDW )=1910.177 E(ELEC)=-27326.954 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=57.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.346 grad(E)=3.066 E(BOND)=694.019 E(ANGL)=253.224 | | E(DIHE)=2844.383 E(IMPR)=61.680 E(VDW )=1907.836 E(ELEC)=-27342.038 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=58.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21518.453 grad(E)=2.821 E(BOND)=693.579 E(ANGL)=253.275 | | E(DIHE)=2844.374 E(IMPR)=60.713 E(VDW )=1907.979 E(ELEC)=-27340.871 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=58.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21532.963 grad(E)=2.503 E(BOND)=696.630 E(ANGL)=253.018 | | E(DIHE)=2844.041 E(IMPR)=60.843 E(VDW )=1906.668 E(ELEC)=-27356.991 | | E(HARM)=0.000 E(CDIH)=4.097 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21532.980 grad(E)=2.417 E(BOND)=696.418 E(ANGL)=252.943 | | E(DIHE)=2844.050 E(IMPR)=60.556 E(VDW )=1906.695 E(ELEC)=-27356.456 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=58.710 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.773 grad(E)=2.307 E(BOND)=697.221 E(ANGL)=252.668 | | E(DIHE)=2843.691 E(IMPR)=60.036 E(VDW )=1906.185 E(ELEC)=-27367.643 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=58.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21544.907 grad(E)=2.564 E(BOND)=697.626 E(ANGL)=252.765 | | E(DIHE)=2843.653 E(IMPR)=60.741 E(VDW )=1906.164 E(ELEC)=-27368.962 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=59.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.190 grad(E)=2.465 E(BOND)=700.946 E(ANGL)=252.832 | | E(DIHE)=2843.305 E(IMPR)=60.345 E(VDW )=1906.047 E(ELEC)=-27380.198 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=59.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21554.043 grad(E)=1.791 E(BOND)=699.502 E(ANGL)=252.503 | | E(DIHE)=2843.379 E(IMPR)=58.734 E(VDW )=1906.001 E(ELEC)=-27377.577 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=59.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21560.364 grad(E)=1.226 E(BOND)=699.148 E(ANGL)=251.731 | | E(DIHE)=2843.193 E(IMPR)=57.021 E(VDW )=1906.055 E(ELEC)=-27380.962 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=59.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21561.703 grad(E)=1.668 E(BOND)=699.742 E(ANGL)=251.654 | | E(DIHE)=2843.073 E(IMPR)=57.548 E(VDW )=1906.174 E(ELEC)=-27383.386 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=59.103 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21569.081 grad(E)=1.981 E(BOND)=698.615 E(ANGL)=250.258 | | E(DIHE)=2842.696 E(IMPR)=57.635 E(VDW )=1906.729 E(ELEC)=-27388.253 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=58.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21569.173 grad(E)=2.219 E(BOND)=698.653 E(ANGL)=250.191 | | E(DIHE)=2842.653 E(IMPR)=58.154 E(VDW )=1906.821 E(ELEC)=-27388.859 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=58.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.496 grad(E)=1.602 E(BOND)=697.916 E(ANGL)=249.386 | | E(DIHE)=2842.354 E(IMPR)=56.645 E(VDW )=1908.088 E(ELEC)=-27394.808 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=58.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21577.607 grad(E)=1.786 E(BOND)=698.022 E(ANGL)=249.419 | | E(DIHE)=2842.320 E(IMPR)=57.030 E(VDW )=1908.283 E(ELEC)=-27395.574 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=58.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.462 grad(E)=1.102 E(BOND)=695.962 E(ANGL)=248.998 | | E(DIHE)=2842.088 E(IMPR)=55.964 E(VDW )=1909.329 E(ELEC)=-27400.476 | | E(HARM)=0.000 E(CDIH)=4.288 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21587.323 grad(E)=1.382 E(BOND)=695.982 E(ANGL)=249.453 | | E(DIHE)=2841.933 E(IMPR)=56.724 E(VDW )=1910.314 E(ELEC)=-27404.280 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=58.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21593.169 grad(E)=1.417 E(BOND)=693.817 E(ANGL)=248.927 | | E(DIHE)=2841.833 E(IMPR)=56.362 E(VDW )=1911.645 E(ELEC)=-27408.068 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=58.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21593.169 grad(E)=1.425 E(BOND)=693.815 E(ANGL)=248.929 | | E(DIHE)=2841.833 E(IMPR)=56.375 E(VDW )=1911.653 E(ELEC)=-27408.089 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=58.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21596.644 grad(E)=2.618 E(BOND)=692.309 E(ANGL)=248.312 | | E(DIHE)=2841.739 E(IMPR)=58.469 E(VDW )=1912.948 E(ELEC)=-27412.641 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=58.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21597.329 grad(E)=1.816 E(BOND)=692.484 E(ANGL)=248.306 | | E(DIHE)=2841.760 E(IMPR)=56.674 E(VDW )=1912.540 E(ELEC)=-27411.331 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=58.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21602.988 grad(E)=1.195 E(BOND)=692.034 E(ANGL)=247.837 | | E(DIHE)=2841.653 E(IMPR)=55.201 E(VDW )=1913.637 E(ELEC)=-27415.604 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=58.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.831 grad(E)=1.561 E(BOND)=692.348 E(ANGL)=247.983 | | E(DIHE)=2841.608 E(IMPR)=55.613 E(VDW )=1914.334 E(ELEC)=-27417.997 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=58.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.553 grad(E)=1.299 E(BOND)=693.340 E(ANGL)=248.010 | | E(DIHE)=2841.184 E(IMPR)=54.883 E(VDW )=1915.905 E(ELEC)=-27425.193 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=58.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21609.768 grad(E)=1.561 E(BOND)=693.828 E(ANGL)=248.190 | | E(DIHE)=2841.094 E(IMPR)=55.349 E(VDW )=1916.312 E(ELEC)=-27426.879 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=58.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.824 grad(E)=2.136 E(BOND)=696.179 E(ANGL)=248.403 | | E(DIHE)=2840.641 E(IMPR)=56.668 E(VDW )=1918.452 E(ELEC)=-27436.366 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=57.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21614.276 grad(E)=1.578 E(BOND)=695.340 E(ANGL)=248.182 | | E(DIHE)=2840.744 E(IMPR)=55.426 E(VDW )=1917.899 E(ELEC)=-27434.091 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=57.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.433 grad(E)=1.157 E(BOND)=696.223 E(ANGL)=247.878 | | E(DIHE)=2840.722 E(IMPR)=54.812 E(VDW )=1919.610 E(ELEC)=-27440.547 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=57.669 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.543 grad(E)=1.324 E(BOND)=696.567 E(ANGL)=247.936 | | E(DIHE)=2840.723 E(IMPR)=55.123 E(VDW )=1919.923 E(ELEC)=-27441.630 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=57.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.082 grad(E)=1.133 E(BOND)=696.310 E(ANGL)=246.901 | | E(DIHE)=2840.579 E(IMPR)=55.136 E(VDW )=1921.265 E(ELEC)=-27445.702 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=57.359 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21624.308 grad(E)=1.401 E(BOND)=696.533 E(ANGL)=246.786 | | E(DIHE)=2840.543 E(IMPR)=55.653 E(VDW )=1921.671 E(ELEC)=-27446.828 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=57.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21626.800 grad(E)=1.884 E(BOND)=697.342 E(ANGL)=246.212 | | E(DIHE)=2840.423 E(IMPR)=56.694 E(VDW )=1923.642 E(ELEC)=-27452.162 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=56.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21627.533 grad(E)=1.194 E(BOND)=696.805 E(ANGL)=246.239 | | E(DIHE)=2840.456 E(IMPR)=55.308 E(VDW )=1922.971 E(ELEC)=-27450.447 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=57.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.761 grad(E)=0.921 E(BOND)=696.765 E(ANGL)=246.127 | | E(DIHE)=2840.375 E(IMPR)=54.723 E(VDW )=1923.983 E(ELEC)=-27453.863 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=57.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21631.289 grad(E)=1.287 E(BOND)=697.137 E(ANGL)=246.317 | | E(DIHE)=2840.333 E(IMPR)=55.053 E(VDW )=1924.630 E(ELEC)=-27455.908 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=56.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.418 grad(E)=2.012 E(BOND)=697.124 E(ANGL)=246.671 | | E(DIHE)=2840.071 E(IMPR)=56.472 E(VDW )=1926.344 E(ELEC)=-27461.248 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=56.899 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21633.910 grad(E)=1.349 E(BOND)=696.977 E(ANGL)=246.457 | | E(DIHE)=2840.146 E(IMPR)=55.199 E(VDW )=1925.804 E(ELEC)=-27459.638 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=56.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.658 grad(E)=0.878 E(BOND)=696.000 E(ANGL)=246.193 | | E(DIHE)=2839.973 E(IMPR)=54.725 E(VDW )=1926.993 E(ELEC)=-27462.619 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=56.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21638.511 grad(E)=1.156 E(BOND)=695.871 E(ANGL)=246.399 | | E(DIHE)=2839.854 E(IMPR)=55.206 E(VDW )=1927.963 E(ELEC)=-27464.860 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21641.656 grad(E)=1.287 E(BOND)=694.287 E(ANGL)=245.234 | | E(DIHE)=2840.082 E(IMPR)=55.151 E(VDW )=1929.626 E(ELEC)=-27467.048 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=56.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.671 grad(E)=1.202 E(BOND)=694.339 E(ANGL)=245.276 | | E(DIHE)=2840.065 E(IMPR)=55.030 E(VDW )=1929.514 E(ELEC)=-27466.909 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=56.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.306 grad(E)=1.606 E(BOND)=693.568 E(ANGL)=244.258 | | E(DIHE)=2840.268 E(IMPR)=55.608 E(VDW )=1931.257 E(ELEC)=-27469.383 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=56.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21643.803 grad(E)=1.009 E(BOND)=693.621 E(ANGL)=244.470 | | E(DIHE)=2840.198 E(IMPR)=54.741 E(VDW )=1930.671 E(ELEC)=-27468.580 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=56.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.965 grad(E)=0.667 E(BOND)=693.498 E(ANGL)=244.139 | | E(DIHE)=2840.105 E(IMPR)=54.272 E(VDW )=1931.588 E(ELEC)=-27470.727 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=57.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.493 grad(E)=0.888 E(BOND)=693.729 E(ANGL)=244.097 | | E(DIHE)=2840.041 E(IMPR)=54.489 E(VDW )=1932.346 E(ELEC)=-27472.433 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=57.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21649.279 grad(E)=0.740 E(BOND)=694.465 E(ANGL)=244.190 | | E(DIHE)=2839.998 E(IMPR)=54.077 E(VDW )=1933.597 E(ELEC)=-27476.888 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=57.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21649.633 grad(E)=1.020 E(BOND)=695.188 E(ANGL)=244.473 | | E(DIHE)=2839.989 E(IMPR)=54.269 E(VDW )=1934.263 E(ELEC)=-27479.136 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=57.195 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21650.884 grad(E)=2.026 E(BOND)=696.206 E(ANGL)=243.748 | | E(DIHE)=2839.966 E(IMPR)=55.871 E(VDW )=1936.358 E(ELEC)=-27484.553 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=57.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21651.594 grad(E)=1.206 E(BOND)=695.646 E(ANGL)=243.897 | | E(DIHE)=2839.969 E(IMPR)=54.434 E(VDW )=1935.547 E(ELEC)=-27482.521 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=57.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.948 grad(E)=0.762 E(BOND)=695.917 E(ANGL)=242.955 | | E(DIHE)=2839.928 E(IMPR)=54.101 E(VDW )=1936.877 E(ELEC)=-27485.332 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=57.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.047 grad(E)=0.903 E(BOND)=696.110 E(ANGL)=242.803 | | E(DIHE)=2839.923 E(IMPR)=54.275 E(VDW )=1937.224 E(ELEC)=-27486.037 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=57.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.959 grad(E)=0.667 E(BOND)=696.173 E(ANGL)=242.119 | | E(DIHE)=2839.909 E(IMPR)=54.050 E(VDW )=1938.252 E(ELEC)=-27488.169 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=57.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21656.301 grad(E)=0.929 E(BOND)=696.452 E(ANGL)=241.817 | | E(DIHE)=2839.912 E(IMPR)=54.358 E(VDW )=1938.930 E(ELEC)=-27489.525 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=57.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.058 grad(E)=1.245 E(BOND)=697.433 E(ANGL)=242.081 | | E(DIHE)=2839.879 E(IMPR)=54.636 E(VDW )=1940.739 E(ELEC)=-27494.556 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=57.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21658.148 grad(E)=1.006 E(BOND)=697.172 E(ANGL)=241.982 | | E(DIHE)=2839.883 E(IMPR)=54.333 E(VDW )=1940.403 E(ELEC)=-27493.651 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=57.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.183 grad(E)=0.825 E(BOND)=697.917 E(ANGL)=242.670 | | E(DIHE)=2839.723 E(IMPR)=53.923 E(VDW )=1942.040 E(ELEC)=-27498.154 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=57.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.204 grad(E)=0.911 E(BOND)=698.047 E(ANGL)=242.777 | | E(DIHE)=2839.707 E(IMPR)=54.000 E(VDW )=1942.231 E(ELEC)=-27498.663 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=57.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.218 grad(E)=0.815 E(BOND)=698.060 E(ANGL)=242.601 | | E(DIHE)=2839.717 E(IMPR)=53.684 E(VDW )=1943.923 E(ELEC)=-27501.985 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=57.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21662.296 grad(E)=0.987 E(BOND)=698.168 E(ANGL)=242.621 | | E(DIHE)=2839.722 E(IMPR)=53.825 E(VDW )=1944.341 E(ELEC)=-27502.780 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=57.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.895 grad(E)=1.103 E(BOND)=697.780 E(ANGL)=242.147 | | E(DIHE)=2839.679 E(IMPR)=53.875 E(VDW )=1946.595 E(ELEC)=-27505.894 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=57.888 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21663.989 grad(E)=0.872 E(BOND)=697.780 E(ANGL)=242.191 | | E(DIHE)=2839.684 E(IMPR)=53.603 E(VDW )=1946.155 E(ELEC)=-27505.302 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=57.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.822 grad(E)=0.617 E(BOND)=696.968 E(ANGL)=241.850 | | E(DIHE)=2839.555 E(IMPR)=53.274 E(VDW )=1947.592 E(ELEC)=-27506.947 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=57.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21666.145 grad(E)=0.843 E(BOND)=696.708 E(ANGL)=241.798 | | E(DIHE)=2839.480 E(IMPR)=53.432 E(VDW )=1948.527 E(ELEC)=-27507.981 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=57.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.898 grad(E)=1.641 E(BOND)=696.326 E(ANGL)=242.134 | | E(DIHE)=2839.033 E(IMPR)=54.493 E(VDW )=1951.019 E(ELEC)=-27511.725 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=57.910 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21667.386 grad(E)=0.955 E(BOND)=696.352 E(ANGL)=241.924 | | E(DIHE)=2839.202 E(IMPR)=53.538 E(VDW )=1950.045 E(ELEC)=-27510.286 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=57.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.945 grad(E)=0.589 E(BOND)=696.276 E(ANGL)=242.234 | | E(DIHE)=2838.931 E(IMPR)=53.282 E(VDW )=1951.638 E(ELEC)=-27513.124 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=57.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21669.056 grad(E)=0.719 E(BOND)=696.363 E(ANGL)=242.418 | | E(DIHE)=2838.841 E(IMPR)=53.410 E(VDW )=1952.201 E(ELEC)=-27514.105 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=57.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.426 grad(E)=0.540 E(BOND)=696.226 E(ANGL)=242.245 | | E(DIHE)=2838.887 E(IMPR)=53.227 E(VDW )=1953.420 E(ELEC)=-27516.243 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=57.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.767 grad(E)=0.784 E(BOND)=696.361 E(ANGL)=242.255 | | E(DIHE)=2838.930 E(IMPR)=53.393 E(VDW )=1954.421 E(ELEC)=-27517.959 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=57.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21671.677 grad(E)=1.318 E(BOND)=696.421 E(ANGL)=241.891 | | E(DIHE)=2838.823 E(IMPR)=54.168 E(VDW )=1956.808 E(ELEC)=-27521.548 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=57.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.931 grad(E)=0.862 E(BOND)=696.308 E(ANGL)=241.940 | | E(DIHE)=2838.854 E(IMPR)=53.556 E(VDW )=1956.038 E(ELEC)=-27520.408 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=57.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.421 grad(E)=0.578 E(BOND)=696.351 E(ANGL)=241.639 | | E(DIHE)=2838.817 E(IMPR)=53.264 E(VDW )=1957.845 E(ELEC)=-27523.041 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21673.547 grad(E)=0.729 E(BOND)=696.492 E(ANGL)=241.605 | | E(DIHE)=2838.806 E(IMPR)=53.364 E(VDW )=1958.558 E(ELEC)=-27524.058 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=57.865 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.082 grad(E)=0.546 E(BOND)=696.983 E(ANGL)=241.434 | | E(DIHE)=2838.837 E(IMPR)=53.241 E(VDW )=1960.452 E(ELEC)=-27527.697 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=57.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21675.268 grad(E)=0.731 E(BOND)=697.389 E(ANGL)=241.458 | | E(DIHE)=2838.860 E(IMPR)=53.436 E(VDW )=1961.394 E(ELEC)=-27529.471 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=57.814 | | 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= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21675.897 grad(E)=1.472 E(BOND)=698.419 E(ANGL)=241.484 | | E(DIHE)=2838.919 E(IMPR)=54.621 E(VDW )=1964.347 E(ELEC)=-27535.295 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=57.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21676.321 grad(E)=0.855 E(BOND)=697.898 E(ANGL)=241.399 | | E(DIHE)=2838.892 E(IMPR)=53.719 E(VDW )=1963.189 E(ELEC)=-27533.039 | | E(HARM)=0.000 E(CDIH)=3.815 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.465 grad(E)=0.631 E(BOND)=698.274 E(ANGL)=241.382 | | E(DIHE)=2838.949 E(IMPR)=53.703 E(VDW )=1965.055 E(ELEC)=-27536.369 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=57.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21677.474 grad(E)=0.686 E(BOND)=698.332 E(ANGL)=241.393 | | E(DIHE)=2838.955 E(IMPR)=53.763 E(VDW )=1965.234 E(ELEC)=-27536.685 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=57.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.600 grad(E)=0.501 E(BOND)=698.135 E(ANGL)=241.263 | | E(DIHE)=2838.958 E(IMPR)=53.526 E(VDW )=1966.559 E(ELEC)=-27538.514 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=57.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21679.009 grad(E)=0.730 E(BOND)=698.163 E(ANGL)=241.290 | | E(DIHE)=2838.972 E(IMPR)=53.592 E(VDW )=1967.997 E(ELEC)=-27540.458 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=57.754 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21679.982 grad(E)=1.180 E(BOND)=697.944 E(ANGL)=240.984 | | E(DIHE)=2838.789 E(IMPR)=54.063 E(VDW )=1970.961 E(ELEC)=-27544.198 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=57.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21680.133 grad(E)=0.841 E(BOND)=697.931 E(ANGL)=241.019 | | E(DIHE)=2838.836 E(IMPR)=53.661 E(VDW )=1970.157 E(ELEC)=-27543.198 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=57.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.479 grad(E)=0.593 E(BOND)=697.886 E(ANGL)=240.813 | | E(DIHE)=2838.742 E(IMPR)=53.424 E(VDW )=1972.440 E(ELEC)=-27546.290 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=57.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21681.534 grad(E)=0.709 E(BOND)=697.946 E(ANGL)=240.812 | | E(DIHE)=2838.722 E(IMPR)=53.501 E(VDW )=1973.011 E(ELEC)=-27547.050 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=57.641 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.745 grad(E)=0.602 E(BOND)=697.999 E(ANGL)=240.840 | | E(DIHE)=2838.791 E(IMPR)=53.404 E(VDW )=1974.951 E(ELEC)=-27550.163 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=57.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21682.803 grad(E)=0.741 E(BOND)=698.078 E(ANGL)=240.889 | | E(DIHE)=2838.813 E(IMPR)=53.527 E(VDW )=1975.486 E(ELEC)=-27551.007 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=57.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21683.691 grad(E)=0.880 E(BOND)=698.293 E(ANGL)=240.879 | | E(DIHE)=2838.832 E(IMPR)=53.594 E(VDW )=1977.884 E(ELEC)=-27554.519 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=57.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21683.779 grad(E)=0.655 E(BOND)=698.181 E(ANGL)=240.845 | | E(DIHE)=2838.826 E(IMPR)=53.398 E(VDW )=1977.325 E(ELEC)=-27553.710 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=57.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.752 grad(E)=0.522 E(BOND)=697.995 E(ANGL)=240.490 | | E(DIHE)=2838.744 E(IMPR)=53.316 E(VDW )=1978.704 E(ELEC)=-27555.392 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=57.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21684.832 grad(E)=0.676 E(BOND)=697.994 E(ANGL)=240.403 | | E(DIHE)=2838.717 E(IMPR)=53.442 E(VDW )=1979.234 E(ELEC)=-27556.029 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=57.657 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21685.564 grad(E)=1.007 E(BOND)=697.826 E(ANGL)=239.958 | | E(DIHE)=2838.789 E(IMPR)=53.684 E(VDW )=1981.066 E(ELEC)=-27558.352 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=57.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21685.639 grad(E)=0.755 E(BOND)=697.823 E(ANGL)=240.035 | | E(DIHE)=2838.771 E(IMPR)=53.459 E(VDW )=1980.634 E(ELEC)=-27557.810 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=57.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21686.675 grad(E)=0.477 E(BOND)=697.913 E(ANGL)=239.847 | | E(DIHE)=2838.875 E(IMPR)=53.135 E(VDW )=1982.024 E(ELEC)=-27559.906 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=57.667 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21686.765 grad(E)=0.595 E(BOND)=698.033 E(ANGL)=239.822 | | E(DIHE)=2838.919 E(IMPR)=53.175 E(VDW )=1982.582 E(ELEC)=-27560.734 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=57.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21687.774 grad(E)=0.433 E(BOND)=698.500 E(ANGL)=239.804 | | E(DIHE)=2838.789 E(IMPR)=53.165 E(VDW )=1983.790 E(ELEC)=-27563.210 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=57.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.020 grad(E)=0.616 E(BOND)=699.060 E(ANGL)=239.911 | | E(DIHE)=2838.694 E(IMPR)=53.354 E(VDW )=1984.764 E(ELEC)=-27565.170 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=57.673 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21688.922 grad(E)=0.974 E(BOND)=699.700 E(ANGL)=239.516 | | E(DIHE)=2838.680 E(IMPR)=53.674 E(VDW )=1986.922 E(ELEC)=-27568.874 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=57.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21689.000 grad(E)=0.748 E(BOND)=699.503 E(ANGL)=239.559 | | E(DIHE)=2838.681 E(IMPR)=53.445 E(VDW )=1986.443 E(ELEC)=-27568.064 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=57.720 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.875 grad(E)=0.674 E(BOND)=699.667 E(ANGL)=239.264 | | E(DIHE)=2838.744 E(IMPR)=53.171 E(VDW )=1988.163 E(ELEC)=-27570.425 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=57.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21689.885 grad(E)=0.605 E(BOND)=699.632 E(ANGL)=239.279 | | E(DIHE)=2838.737 E(IMPR)=53.142 E(VDW )=1987.997 E(ELEC)=-27570.200 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=57.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.745 grad(E)=0.428 E(BOND)=699.497 E(ANGL)=239.098 | | E(DIHE)=2838.749 E(IMPR)=52.930 E(VDW )=1989.014 E(ELEC)=-27571.534 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=57.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21691.009 grad(E)=0.603 E(BOND)=699.544 E(ANGL)=239.027 | | E(DIHE)=2838.767 E(IMPR)=52.959 E(VDW )=1989.983 E(ELEC)=-27572.782 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=57.853 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21691.751 grad(E)=1.042 E(BOND)=700.012 E(ANGL)=238.795 | | E(DIHE)=2838.752 E(IMPR)=53.272 E(VDW )=1992.069 E(ELEC)=-27576.233 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=57.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21691.845 grad(E)=0.765 E(BOND)=699.840 E(ANGL)=238.818 | | E(DIHE)=2838.754 E(IMPR)=53.015 E(VDW )=1991.540 E(ELEC)=-27575.369 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=57.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.732 grad(E)=0.571 E(BOND)=700.287 E(ANGL)=238.643 | | E(DIHE)=2838.751 E(IMPR)=52.817 E(VDW )=1993.162 E(ELEC)=-27578.071 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=57.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.735 grad(E)=0.606 E(BOND)=700.327 E(ANGL)=238.639 | | E(DIHE)=2838.751 E(IMPR)=52.837 E(VDW )=1993.267 E(ELEC)=-27578.243 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=57.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21693.579 grad(E)=0.440 E(BOND)=700.248 E(ANGL)=238.380 | | E(DIHE)=2838.714 E(IMPR)=52.704 E(VDW )=1994.309 E(ELEC)=-27579.691 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=58.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21693.885 grad(E)=0.639 E(BOND)=700.341 E(ANGL)=238.214 | | E(DIHE)=2838.682 E(IMPR)=52.826 E(VDW )=1995.436 E(ELEC)=-27581.226 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=58.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21694.527 grad(E)=1.003 E(BOND)=699.797 E(ANGL)=238.161 | | E(DIHE)=2838.566 E(IMPR)=53.177 E(VDW )=1997.393 E(ELEC)=-27583.405 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=58.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21694.683 grad(E)=0.668 E(BOND)=699.897 E(ANGL)=238.131 | | E(DIHE)=2838.599 E(IMPR)=52.847 E(VDW )=1996.786 E(ELEC)=-27582.741 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=58.070 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.494 grad(E)=0.560 E(BOND)=699.387 E(ANGL)=238.197 | | E(DIHE)=2838.602 E(IMPR)=52.678 E(VDW )=1998.080 E(ELEC)=-27584.154 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=58.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21695.494 grad(E)=0.571 E(BOND)=699.381 E(ANGL)=238.200 | | E(DIHE)=2838.603 E(IMPR)=52.683 E(VDW )=1998.105 E(ELEC)=-27584.181 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=58.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.312 grad(E)=0.418 E(BOND)=699.326 E(ANGL)=238.265 | | E(DIHE)=2838.515 E(IMPR)=52.516 E(VDW )=1999.098 E(ELEC)=-27585.725 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=58.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.457 grad(E)=0.576 E(BOND)=699.409 E(ANGL)=238.376 | | E(DIHE)=2838.464 E(IMPR)=52.573 E(VDW )=1999.738 E(ELEC)=-27586.701 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=57.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21697.072 grad(E)=0.880 E(BOND)=699.812 E(ANGL)=238.577 | | E(DIHE)=2838.381 E(IMPR)=52.867 E(VDW )=2001.338 E(ELEC)=-27589.719 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=57.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21697.164 grad(E)=0.629 E(BOND)=699.658 E(ANGL)=238.493 | | E(DIHE)=2838.402 E(IMPR)=52.623 E(VDW )=2000.911 E(ELEC)=-27588.922 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=57.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.002 grad(E)=0.486 E(BOND)=699.839 E(ANGL)=238.546 | | E(DIHE)=2838.368 E(IMPR)=52.560 E(VDW )=2001.993 E(ELEC)=-27590.917 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=57.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21698.031 grad(E)=0.578 E(BOND)=699.924 E(ANGL)=238.585 | | E(DIHE)=2838.362 E(IMPR)=52.626 E(VDW )=2002.241 E(ELEC)=-27591.366 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=57.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.657 grad(E)=0.763 E(BOND)=699.784 E(ANGL)=238.472 | | E(DIHE)=2838.329 E(IMPR)=52.828 E(VDW )=2003.208 E(ELEC)=-27592.785 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=57.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21698.671 grad(E)=0.663 E(BOND)=699.786 E(ANGL)=238.475 | | E(DIHE)=2838.332 E(IMPR)=52.742 E(VDW )=2003.085 E(ELEC)=-27592.608 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=57.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.427 grad(E)=0.460 E(BOND)=699.654 E(ANGL)=238.301 | | E(DIHE)=2838.326 E(IMPR)=52.609 E(VDW )=2003.886 E(ELEC)=-27593.695 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=57.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.454 grad(E)=0.543 E(BOND)=699.658 E(ANGL)=238.286 | | E(DIHE)=2838.326 E(IMPR)=52.657 E(VDW )=2004.068 E(ELEC)=-27593.937 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=57.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.198 grad(E)=0.377 E(BOND)=699.831 E(ANGL)=238.187 | | E(DIHE)=2838.308 E(IMPR)=52.421 E(VDW )=2004.722 E(ELEC)=-27595.233 | | E(HARM)=0.000 E(CDIH)=3.743 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21700.364 grad(E)=0.517 E(BOND)=700.078 E(ANGL)=238.188 | | E(DIHE)=2838.301 E(IMPR)=52.413 E(VDW )=2005.218 E(ELEC)=-27596.196 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=57.853 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.083 grad(E)=0.678 E(BOND)=700.707 E(ANGL)=238.634 | | E(DIHE)=2838.273 E(IMPR)=52.251 E(VDW )=2006.326 E(ELEC)=-27599.012 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=57.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.095 grad(E)=0.599 E(BOND)=700.613 E(ANGL)=238.568 | | E(DIHE)=2838.276 E(IMPR)=52.221 E(VDW )=2006.200 E(ELEC)=-27598.696 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=57.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.631 grad(E)=0.734 E(BOND)=700.894 E(ANGL)=238.791 | | E(DIHE)=2838.297 E(IMPR)=52.188 E(VDW )=2007.258 E(ELEC)=-27600.829 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=57.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.672 grad(E)=0.565 E(BOND)=700.808 E(ANGL)=238.728 | | E(DIHE)=2838.291 E(IMPR)=52.089 E(VDW )=2007.033 E(ELEC)=-27600.382 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=57.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.401 grad(E)=0.378 E(BOND)=700.610 E(ANGL)=238.535 | | E(DIHE)=2838.262 E(IMPR)=52.036 E(VDW )=2007.705 E(ELEC)=-27601.311 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=57.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.575 grad(E)=0.503 E(BOND)=700.586 E(ANGL)=238.467 | | E(DIHE)=2838.244 E(IMPR)=52.148 E(VDW )=2008.238 E(ELEC)=-27602.029 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=57.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21703.249 grad(E)=0.686 E(BOND)=700.136 E(ANGL)=238.112 | | E(DIHE)=2838.139 E(IMPR)=52.404 E(VDW )=2009.082 E(ELEC)=-27602.935 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=57.943 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21703.251 grad(E)=0.647 E(BOND)=700.151 E(ANGL)=238.125 | | E(DIHE)=2838.144 E(IMPR)=52.369 E(VDW )=2009.034 E(ELEC)=-27602.886 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=57.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.768 grad(E)=0.637 E(BOND)=699.969 E(ANGL)=238.108 | | E(DIHE)=2838.052 E(IMPR)=52.423 E(VDW )=2009.877 E(ELEC)=-27604.031 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=57.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21703.799 grad(E)=0.501 E(BOND)=699.979 E(ANGL)=238.095 | | E(DIHE)=2838.069 E(IMPR)=52.329 E(VDW )=2009.714 E(ELEC)=-27603.813 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=57.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-21704.321 grad(E)=0.362 E(BOND)=699.959 E(ANGL)=238.229 | | E(DIHE)=2838.032 E(IMPR)=52.287 E(VDW )=2010.149 E(ELEC)=-27604.761 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=57.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.618 grad(E)=0.499 E(BOND)=700.100 E(ANGL)=238.537 | | E(DIHE)=2837.983 E(IMPR)=52.404 E(VDW )=2010.820 E(ELEC)=-27606.189 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=57.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21705.095 grad(E)=0.804 E(BOND)=700.496 E(ANGL)=238.732 | | E(DIHE)=2837.897 E(IMPR)=52.614 E(VDW )=2011.886 E(ELEC)=-27608.363 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=57.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21705.191 grad(E)=0.554 E(BOND)=700.331 E(ANGL)=238.642 | | E(DIHE)=2837.920 E(IMPR)=52.412 E(VDW )=2011.573 E(ELEC)=-27607.734 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=57.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.728 grad(E)=0.534 E(BOND)=700.449 E(ANGL)=238.587 | | E(DIHE)=2837.861 E(IMPR)=52.306 E(VDW )=2012.276 E(ELEC)=-27608.845 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=57.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21705.730 grad(E)=0.501 E(BOND)=700.435 E(ANGL)=238.585 | | E(DIHE)=2837.865 E(IMPR)=52.292 E(VDW )=2012.234 E(ELEC)=-27608.780 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=57.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.308 grad(E)=0.360 E(BOND)=700.368 E(ANGL)=238.461 | | E(DIHE)=2837.803 E(IMPR)=52.136 E(VDW )=2012.726 E(ELEC)=-27609.435 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=57.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.383 grad(E)=0.477 E(BOND)=700.398 E(ANGL)=238.435 | | E(DIHE)=2837.774 E(IMPR)=52.161 E(VDW )=2012.984 E(ELEC)=-27609.771 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=57.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21706.926 grad(E)=0.630 E(BOND)=700.447 E(ANGL)=238.561 | | E(DIHE)=2837.710 E(IMPR)=52.250 E(VDW )=2013.672 E(ELEC)=-27611.204 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=57.812 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21706.931 grad(E)=0.572 E(BOND)=700.431 E(ANGL)=238.542 | | E(DIHE)=2837.715 E(IMPR)=52.211 E(VDW )=2013.609 E(ELEC)=-27611.076 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=57.808 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.438 grad(E)=0.520 E(BOND)=700.793 E(ANGL)=238.750 | | E(DIHE)=2837.706 E(IMPR)=52.180 E(VDW )=2014.256 E(ELEC)=-27612.776 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=57.858 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21707.441 grad(E)=0.483 E(BOND)=700.761 E(ANGL)=238.730 | | E(DIHE)=2837.706 E(IMPR)=52.159 E(VDW )=2014.211 E(ELEC)=-27612.659 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=57.855 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.920 grad(E)=0.394 E(BOND)=701.113 E(ANGL)=238.648 | | E(DIHE)=2837.722 E(IMPR)=52.122 E(VDW )=2014.618 E(ELEC)=-27613.812 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=57.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21707.972 grad(E)=0.528 E(BOND)=701.314 E(ANGL)=238.635 | | E(DIHE)=2837.730 E(IMPR)=52.198 E(VDW )=2014.807 E(ELEC)=-27614.336 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=57.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.471 grad(E)=0.479 E(BOND)=701.772 E(ANGL)=238.499 | | E(DIHE)=2837.716 E(IMPR)=52.041 E(VDW )=2015.350 E(ELEC)=-27615.531 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21708.472 grad(E)=0.450 E(BOND)=701.739 E(ANGL)=238.503 | | E(DIHE)=2837.717 E(IMPR)=52.032 E(VDW )=2015.318 E(ELEC)=-27615.463 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.991 grad(E)=0.314 E(BOND)=701.572 E(ANGL)=238.437 | | E(DIHE)=2837.668 E(IMPR)=51.918 E(VDW )=2015.616 E(ELEC)=-27615.845 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=57.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.106 grad(E)=0.431 E(BOND)=701.537 E(ANGL)=238.444 | | E(DIHE)=2837.634 E(IMPR)=51.943 E(VDW )=2015.842 E(ELEC)=-27616.125 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=57.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-21709.600 grad(E)=0.560 E(BOND)=701.270 E(ANGL)=238.648 | | E(DIHE)=2837.575 E(IMPR)=52.058 E(VDW )=2016.255 E(ELEC)=-27616.997 | | E(HARM)=0.000 E(CDIH)=3.785 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21709.611 grad(E)=0.486 E(BOND)=701.285 E(ANGL)=238.610 | | E(DIHE)=2837.582 E(IMPR)=52.005 E(VDW )=2016.202 E(ELEC)=-27616.887 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=57.808 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.950 grad(E)=0.652 E(BOND)=701.289 E(ANGL)=238.841 | | E(DIHE)=2837.654 E(IMPR)=52.158 E(VDW )=2016.507 E(ELEC)=-27617.974 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=57.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21709.991 grad(E)=0.476 E(BOND)=701.267 E(ANGL)=238.769 | | E(DIHE)=2837.636 E(IMPR)=52.036 E(VDW )=2016.430 E(ELEC)=-27617.707 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=57.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.476 grad(E)=0.329 E(BOND)=701.341 E(ANGL)=238.895 | | E(DIHE)=2837.650 E(IMPR)=51.986 E(VDW )=2016.639 E(ELEC)=-27618.539 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=57.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21710.541 grad(E)=0.433 E(BOND)=701.434 E(ANGL)=238.997 | | E(DIHE)=2837.660 E(IMPR)=52.047 E(VDW )=2016.752 E(ELEC)=-27618.972 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=57.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21711.000 grad(E)=0.548 E(BOND)=701.178 E(ANGL)=238.876 | | E(DIHE)=2837.639 E(IMPR)=52.105 E(VDW )=2017.063 E(ELEC)=-27619.359 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=57.726 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.000 grad(E)=0.549 E(BOND)=701.178 E(ANGL)=238.876 | | E(DIHE)=2837.639 E(IMPR)=52.106 E(VDW )=2017.064 E(ELEC)=-27619.360 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=57.726 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.417 grad(E)=0.445 E(BOND)=700.909 E(ANGL)=238.653 | | E(DIHE)=2837.689 E(IMPR)=51.953 E(VDW )=2017.439 E(ELEC)=-27619.550 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=57.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.420 grad(E)=0.405 E(BOND)=700.923 E(ANGL)=238.667 | | E(DIHE)=2837.684 E(IMPR)=51.942 E(VDW )=2017.407 E(ELEC)=-27619.534 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=57.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.788 grad(E)=0.289 E(BOND)=700.833 E(ANGL)=238.477 | | E(DIHE)=2837.732 E(IMPR)=51.832 E(VDW )=2017.615 E(ELEC)=-27619.796 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=57.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.000 grad(E)=0.383 E(BOND)=700.828 E(ANGL)=238.268 | | E(DIHE)=2837.810 E(IMPR)=51.774 E(VDW )=2017.940 E(ELEC)=-27620.191 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=57.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-21712.542 grad(E)=0.415 E(BOND)=701.250 E(ANGL)=238.376 | | E(DIHE)=2837.731 E(IMPR)=51.760 E(VDW )=2018.340 E(ELEC)=-27621.638 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=57.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21712.543 grad(E)=0.433 E(BOND)=701.278 E(ANGL)=238.386 | | E(DIHE)=2837.728 E(IMPR)=51.769 E(VDW )=2018.359 E(ELEC)=-27621.705 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=57.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21712.779 grad(E)=0.797 E(BOND)=701.591 E(ANGL)=238.389 | | E(DIHE)=2837.546 E(IMPR)=52.087 E(VDW )=2018.794 E(ELEC)=-27622.927 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=57.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21712.889 grad(E)=0.486 E(BOND)=701.442 E(ANGL)=238.367 | | E(DIHE)=2837.610 E(IMPR)=51.841 E(VDW )=2018.635 E(ELEC)=-27622.488 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=57.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.287 grad(E)=0.357 E(BOND)=701.471 E(ANGL)=238.228 | | E(DIHE)=2837.492 E(IMPR)=51.868 E(VDW )=2018.893 E(ELEC)=-27622.997 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=57.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21713.296 grad(E)=0.409 E(BOND)=701.490 E(ANGL)=238.213 | | E(DIHE)=2837.472 E(IMPR)=51.906 E(VDW )=2018.938 E(ELEC)=-27623.084 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=57.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.682 grad(E)=0.321 E(BOND)=701.417 E(ANGL)=238.054 | | E(DIHE)=2837.435 E(IMPR)=51.890 E(VDW )=2019.115 E(ELEC)=-27623.351 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=57.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21713.733 grad(E)=0.436 E(BOND)=701.419 E(ANGL)=237.996 | | E(DIHE)=2837.418 E(IMPR)=51.959 E(VDW )=2019.208 E(ELEC)=-27623.487 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=57.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.054 grad(E)=0.579 E(BOND)=701.505 E(ANGL)=238.035 | | E(DIHE)=2837.406 E(IMPR)=52.000 E(VDW )=2019.498 E(ELEC)=-27624.203 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=57.943 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21714.078 grad(E)=0.449 E(BOND)=701.470 E(ANGL)=238.016 | | E(DIHE)=2837.408 E(IMPR)=51.930 E(VDW )=2019.436 E(ELEC)=-27624.054 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=57.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.502 grad(E)=0.325 E(BOND)=701.619 E(ANGL)=238.224 | | E(DIHE)=2837.375 E(IMPR)=51.824 E(VDW )=2019.623 E(ELEC)=-27624.854 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=57.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21714.524 grad(E)=0.397 E(BOND)=701.690 E(ANGL)=238.301 | | E(DIHE)=2837.367 E(IMPR)=51.843 E(VDW )=2019.679 E(ELEC)=-27625.085 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=57.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.885 grad(E)=0.414 E(BOND)=701.739 E(ANGL)=238.436 | | E(DIHE)=2837.297 E(IMPR)=51.824 E(VDW )=2019.832 E(ELEC)=-27625.714 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=57.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.885 grad(E)=0.429 E(BOND)=701.743 E(ANGL)=238.442 | | E(DIHE)=2837.294 E(IMPR)=51.830 E(VDW )=2019.837 E(ELEC)=-27625.735 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=57.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.243 grad(E)=0.370 E(BOND)=701.682 E(ANGL)=238.401 | | E(DIHE)=2837.225 E(IMPR)=51.842 E(VDW )=2019.894 E(ELEC)=-27626.012 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=57.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.243 grad(E)=0.368 E(BOND)=701.682 E(ANGL)=238.401 | | E(DIHE)=2837.225 E(IMPR)=51.840 E(VDW )=2019.894 E(ELEC)=-27626.010 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=57.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.596 grad(E)=0.300 E(BOND)=701.531 E(ANGL)=238.188 | | E(DIHE)=2837.189 E(IMPR)=51.835 E(VDW )=2019.847 E(ELEC)=-27625.889 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=57.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21715.645 grad(E)=0.413 E(BOND)=701.492 E(ANGL)=238.101 | | E(DIHE)=2837.170 E(IMPR)=51.894 E(VDW )=2019.824 E(ELEC)=-27625.822 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=57.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21715.879 grad(E)=0.655 E(BOND)=701.430 E(ANGL)=238.021 | | E(DIHE)=2837.128 E(IMPR)=52.001 E(VDW )=2019.742 E(ELEC)=-27625.889 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=57.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21715.928 grad(E)=0.447 E(BOND)=701.428 E(ANGL)=238.032 | | E(DIHE)=2837.140 E(IMPR)=51.888 E(VDW )=2019.765 E(ELEC)=-27625.871 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=57.894 | | 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 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.834 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.234 E(NOE)= 2.732 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.414 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.244 E(NOE)= 2.978 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.469 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.299 E(NOE)= 4.479 ========== spectrum 1 restraint 282 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.253 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.213 E(NOE)= 2.269 ========== spectrum 1 restraint 323 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.751 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.201 E(NOE)= 2.030 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 6 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 6 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.928 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.152 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.834 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.119 ========== spectrum 1 restraint 53 ========== set-i-atoms 15 GLU HA set-j-atoms 16 GLY HN R= 2.741 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.680 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.234 E(NOE)= 2.732 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.347 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.608 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.158 E(NOE)= 1.243 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.203 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.188 E(NOE)= 1.763 ========== spectrum 1 restraint 128 ========== set-i-atoms 16 GLY HN set-j-atoms 65 LYS HA R= 3.234 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.641 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.452 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.152 E(NOE)= 1.163 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.155 E(NOE)= 1.203 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.583 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.163 E(NOE)= 1.331 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.185 E(NOE)= 1.715 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.414 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.244 E(NOE)= 2.978 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.108 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.359 ========== spectrum 1 restraint 277 ========== set-i-atoms 92 MET HA set-j-atoms 92 MET HG2 R= 3.469 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.299 E(NOE)= 4.479 ========== spectrum 1 restraint 282 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.253 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.213 E(NOE)= 2.269 ========== spectrum 1 restraint 323 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.751 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.201 E(NOE)= 2.030 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.667 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.483 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.804 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.601 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.908 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.219 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.179 E(NOE)= 1.600 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 36 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 36 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.282098E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.580 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.580315 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.676 250.000 ( 72 C | 73 N ) 1.278 1.329 -0.051 0.657 250.000 ( 95 N | 95 CA ) 1.406 1.458 -0.052 0.675 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.890 250.000 ( 98 N | 98 CA ) 1.403 1.458 -0.055 0.756 250.000 ( 97 C | 98 N ) 1.271 1.329 -0.058 0.828 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188517E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HA | 15 CA | 15 C ) 103.498 108.991 -5.493 0.460 50.000 ( 31 HN | 31 N | 31 CA ) 113.441 119.237 -5.795 0.512 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.242 109.283 -6.042 0.556 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.879 108.693 5.186 0.410 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.188 108.128 -5.940 0.537 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.555 109.500 -5.945 0.538 50.000 ( 73 HG | 73 CG | 73 CD1 ) 115.480 108.128 7.352 0.823 50.000 ( 80 HN | 80 N | 80 CA ) 113.552 119.237 -5.685 0.492 50.000 ( 81 CA | 81 CB | 81 CG ) 119.849 114.059 5.790 2.553 250.000 ( 81 CB | 81 CG | 81 CD ) 116.827 111.312 5.514 2.316 250.000 ( 92 HG2 | 92 CG | 92 SD ) 113.787 108.677 5.111 0.398 50.000 ( 94 CA | 94 CB | 94 HB ) 103.272 108.278 -5.005 0.382 50.000 ( 97 HN | 97 N | 97 CA ) 113.323 119.237 -5.914 0.533 50.000 ( 100 N | 100 CA | 100 HA ) 99.000 108.051 -9.051 1.248 50.000 ( 100 HA | 100 CA | 100 C ) 114.827 108.991 5.836 0.519 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.917 109.283 -5.366 0.439 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.253 109.283 -7.030 0.753 50.000 ( 123 HN | 123 N | 123 CA ) 113.204 119.237 -6.033 0.554 50.000 ( 123 CB | 123 CG | 123 HG ) 101.286 109.249 -7.963 0.966 50.000 ( 122 C | 123 N | 123 HN ) 125.098 119.249 5.849 0.521 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.047 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04665 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) -171.214 180.000 -8.786 2.352 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.731 180.000 -5.269 0.846 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.799 180.000 5.201 0.824 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -171.103 180.000 -8.897 2.411 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 173.607 180.000 6.393 1.245 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.625 180.000 5.375 0.880 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 172.675 180.000 7.325 1.634 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.905 180.000 -5.095 0.791 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -173.429 180.000 -6.571 1.315 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -172.825 180.000 -7.175 1.568 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.554 180.000 5.446 0.903 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.113 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11326 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5950 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5950 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 200317 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4379.967 grad(E)=2.518 E(BOND)=61.186 E(ANGL)=188.040 | | E(DIHE)=567.428 E(IMPR)=51.888 E(VDW )=-533.582 E(ELEC)=-4776.617 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=57.894 | | 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 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5950 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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= 5950 current= 0 HEAP: maximum use= 2554742 current use= 822672 X-PLOR: total CPU time= 1079.5400 s X-PLOR: entry time at 01:13:45 11-Sep-04 X-PLOR: exit time at 01:31:45 11-Sep-04