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: 28-Dec-04 08:57:42 X-PLOR>remarks Analysis protocol 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:1xxx_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_4.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 = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 20 ) EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 100 ) EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 20 ) EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (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/at1g16640/9valid/9a/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:28-Dec-04 01:57:53 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE COORDINATES ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="1xxx_4_cns.pdb" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:28-Dec-04 02:07:17 created by user: volkman COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA MET 1 2.996 -0.537 -1.092 1.00 0.00 COOR>ATOM 2 CB MET 1 1.257 -0.704 -2.331 1.00 0.00 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 NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 NOE>assign (resid 24 and name 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) 0.000 0.000 5.310 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 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 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN> (segi " " and resi 7 and name n ) SELRPN> (segi " " and resi 7 and name ca ) SELRPN> (segi " " and resi 7 and name c ) force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN> (segi " " and resi 7 and name ca ) SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) SELRPN> (segi " " and resi 10 and name ca ) SELRPN> (segi " " and resi 10 and name c ) force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN> (segi " " and resi 10 and name ca ) SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) SELRPN> (segi " " and resi 13 and name ca ) SELRPN> (segi " " and resi 13 and name c ) force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN> (segi " " and resi 13 and name ca ) SELRPN> (segi " " and resi 13 and name c ) SELRPN> (segi " " and resi 14 and name n ) force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN> (segi " " and resi 14 and name n ) SELRPN> (segi " " and resi 14 and name ca ) SELRPN> (segi " " and resi 14 and name c ) force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN> (segi " " and resi 14 and name ca ) SELRPN> (segi " " and resi 14 and name c ) SELRPN> (segi " " and resi 15 and name n ) force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN> (segi " " and resi 15 and name n ) SELRPN> (segi " " and resi 15 and name ca ) SELRPN> (segi " " and resi 15 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN> (segi " " and resi 15 and name ca ) SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) SELRPN> (segi " " and resi 41 and name ca ) SELRPN> (segi " " and resi 41 and name c ) force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN> (segi " " and resi 41 and name ca ) SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) SELRPN> (segi " " and resi 55 and name ca ) SELRPN> (segi " " and resi 55 and name c ) force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN> (segi " " and resi 55 and name ca ) SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) SELRPN> (segi " " and resi 61 and name ca ) SELRPN> (segi " " and resi 61 and name c ) force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN> (segi " " and resi 61 and name ca ) SELRPN> (segi " " and resi 61 and name c ) SELRPN> (segi " " and resi 62 and name n ) force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN> (segi " " and resi 62 and name n ) SELRPN> (segi " " and resi 62 and name ca ) SELRPN> (segi " " and resi 62 and name c ) force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN> (segi " " and resi 62 and name ca ) SELRPN> (segi " " and resi 62 and name c ) SELRPN> (segi " " and resi 63 and name n ) force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN> (segi " " and resi 63 and name n ) SELRPN> (segi " " and resi 63 and name ca ) SELRPN> (segi " " and resi 63 and name c ) force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN> (segi " " and resi 63 and name ca ) SELRPN> (segi " " and resi 63 and name c ) SELRPN> (segi " " and resi 64 and name n ) force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN> (segi " " and resi 65 and name n ) SELRPN> (segi " " and resi 65 and name ca ) SELRPN> (segi " " and resi 65 and name c ) force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN> (segi " " and resi 65 and name ca ) SELRPN> (segi " " and resi 65 and name c ) SELRPN> (segi " " and resi 66 and name n ) force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) SELRPN> (segi " " and resi 68 and name ca ) SELRPN> (segi " " and resi 68 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN> (segi " " and resi 68 and name ca ) SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) SELRPN> (segi " " and resi 73 and name ca ) SELRPN> (segi " " and resi 73 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN> (segi " " and resi 73 and name ca ) SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) SELRPN> (segi " " and resi 75 and name n ) force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) SELRPN> (segi " " and resi 79 and name n ) force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN> (segi " " and resi 90 and name n ) SELRPN> (segi " " and resi 90 and name ca ) SELRPN> (segi " " and resi 90 and name c ) force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) SELRPN> (segi " " and resi 94 and name ca ) SELRPN> (segi " " and resi 94 and name c ) force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN> (segi " " and resi 94 and name ca ) SELRPN> (segi " " and resi 94 and name c ) SELRPN> (segi " " and resi 95 and name n ) force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN> (segi " " and resi 95 and name n ) SELRPN> (segi " " and resi 95 and name ca ) SELRPN> (segi " " and resi 95 and name c ) force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN> (segi " " and resi 95 and name ca ) SELRPN> (segi " " and resi 95 and name c ) SELRPN> (segi " " and resi 96 and name n ) force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN> (segi " " and resi 96 and name n ) SELRPN> (segi " " and resi 96 and name ca ) SELRPN> (segi " " and resi 96 and name c ) force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN> (segi " " and resi 96 and name ca ) SELRPN> (segi " " and resi 96 and name c ) SELRPN> (segi " " and resi 97 and name n ) force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN> (segi " " and resi 97 and name n ) SELRPN> (segi " " and resi 97 and name ca ) SELRPN> (segi " " and resi 97 and name c ) force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN> (segi " " and resi 97 and name ca ) SELRPN> (segi " " and resi 97 and name c ) SELRPN> (segi " " and resi 98 and name n ) force-constant= 1 140 27 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> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end CONS> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>evaluate ($accept = 0) X-PLOR> X-PLOR>print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR>evaluate ($v_noe = $violations) X-PLOR>print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR>evaluate ($v_noe_0.5 = $violations) X-PLOR>print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR>evaluate ($v_noe_0.4 = $violations) X-PLOR>print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR>evaluate ($v_noe_0.3 = $violations) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 104 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.642 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.282 E(NOE)= 3.970 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.520 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.220 E(NOE)= 2.413 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1301 NOEs X-PLOR>evaluate ($v_noe_0.2 = $violations) 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 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.052 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.162 E(NOE)= 1.308 ========== spectrum 1 restraint 74 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.685 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.165 E(NOE)= 1.368 ========== spectrum 1 restraint 104 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.642 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.282 E(NOE)= 3.970 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.520 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.220 E(NOE)= 2.413 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.515 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.165 E(NOE)= 1.358 ========== spectrum 1 restraint 597 ========== set-i-atoms 44 ASP HN set-j-atoms 45 TYR HN R= 4.463 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.113 E(NOE)= 0.644 ========== spectrum 1 restraint 599 ========== set-i-atoms 46 SER HN set-j-atoms 48 ARG HN R= 4.026 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 653 ========== set-i-atoms 76 LEU HN set-j-atoms 77 GLU HN R= 4.508 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 676 ========== set-i-atoms 11 LYS HN set-j-atoms 82 LEU HN R= 4.117 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.088 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.138 E(NOE)= 0.952 ========== spectrum 1 restraint 864 ========== set-i-atoms 67 TRP HB2 set-j-atoms 67 TRP HD1 R= 3.767 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.157 E(NOE)= 1.234 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 11 of 1301 NOEs X-PLOR>evaluate ($v_noe_0.1 = $violations) X-PLOR>evaluate ($rms_noe = $result) X-PLOR> X-PLOR>print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.484 X-PLOR>evaluate ($rms_cdih=$result) X-PLOR>evaluate ($v_cdih = $violations) 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 = $result) X-PLOR>evaluate ($v_coup = $violations) 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 = $result) X-PLOR>evaluate ($v_sani = $violations) 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) X-PLOR>evaluate( $v_vean = $violations) X-PLOR> X-PLOR>if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR>if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR>else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR>end if X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN> (not resname TIP* and not resname ANI) CONS>end X-PLOR> X-PLOR>print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 31 CD1 | 31 CE1 ) 1.440 1.382 0.058 3.354 1000.000 ( 31 CD2 | 31 CE2 ) 1.440 1.382 0.058 3.354 1000.000 ( 45 CD1 | 45 CE1 ) 1.440 1.382 0.058 3.403 1000.000 ( 45 CD2 | 45 CE2 ) 1.441 1.382 0.059 3.423 1000.000 ( 48 NE | 48 HE ) 1.084 0.980 0.104 10.831 1000.000 ( 53 NE | 53 HE ) 1.310 0.980 0.330 108.956 1000.000 ( 57 NE | 57 HE ) 1.074 0.980 0.094 8.814 1000.000 ( 81 CD1 | 81 CE1 ) 1.441 1.382 0.059 3.432 1000.000 ( 81 CD2 | 81 CE2 ) 1.440 1.382 0.058 3.330 1000.000 ( 86 CD1 | 86 CE1 ) 1.440 1.382 0.058 3.352 1000.000 ( 86 CD2 | 86 CE2 ) 1.439 1.382 0.057 3.271 1000.000 ( 88 NE | 88 HE ) 1.055 0.980 0.075 5.614 1000.000 ( 90 NE | 90 HE ) 1.111 0.980 0.131 17.105 1000.000 ( 93 CD1 | 93 CE1 ) 1.441 1.382 0.059 3.444 1000.000 ( 93 CD2 | 93 CE2 ) 1.440 1.382 0.058 3.329 1000.000 ( 97 CD1 | 97 CE1 ) 1.440 1.382 0.058 3.375 1000.000 ( 97 CD2 | 97 CE2 ) 1.440 1.382 0.058 3.375 1000.000 Number of violations greater 0.050: 17 RMS deviation= 0.014 X-PLOR>evaluate ($rms_bonds=$result) X-PLOR>print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CA | 4 CB | 4 OG1 ) 104.090 109.600 -5.510 4.624 500.000 ( 4 OG1 | 4 CB | 4 CG2 ) 104.123 109.300 -5.177 4.083 500.000 ( 39 CA | 39 CB | 39 OG1 ) 104.084 109.600 -5.516 4.635 500.000 ( 39 OG1 | 39 CB | 39 CG2 ) 104.093 109.300 -5.207 4.129 500.000 ( 48 CD | 48 NE | 48 HE ) 94.664 118.099 -23.435 83.647 500.000 ( 48 HE | 48 NE | 48 CZ ) 140.477 119.249 21.228 68.638 500.000 ( 51 CA | 51 CB | 51 OG1 ) 104.144 109.600 -5.456 4.534 500.000 ( 51 OG1 | 51 CB | 51 CG2 ) 104.139 109.300 -5.161 4.057 500.000 ( 53 CD | 53 NE | 53 HE ) 79.873 118.099 -38.226 222.554 500.000 ( 57 CD | 57 NE | 57 HE ) 84.709 118.099 -33.390 169.803 500.000 ( 57 HE | 57 NE | 57 CZ ) 151.012 119.249 31.763 153.667 500.000 ( 64 CA | 64 CB | 64 OG1 ) 104.116 109.600 -5.484 4.581 500.000 ( 64 OG1 | 64 CB | 64 CG2 ) 104.111 109.300 -5.189 4.101 500.000 ( 88 CD | 88 NE | 88 HE ) 80.688 118.099 -37.411 213.163 500.000 ( 88 HE | 88 NE | 88 CZ ) 155.148 119.249 35.899 196.291 500.000 ( 90 CD | 90 NE | 90 HE ) 86.512 118.099 -31.587 151.963 500.000 ( 90 HE | 90 NE | 90 CZ ) 149.409 119.249 30.160 138.544 500.000 ( 91 CA | 91 CB | 91 OG1 ) 104.062 109.600 -5.538 4.671 500.000 ( 91 OG1 | 91 CB | 91 CG2 ) 104.083 109.300 -5.217 4.145 500.000 Number of violations greater 5.000: 19 RMS deviation= 2.053 X-PLOR>evaluate ($rms_angles=$result) X-PLOR>print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 48 NE | 48 CD | 48 CZ | 48 HE ) 5.184 0.005 -5.179 4.085 500.000 0 ( 53 NE | 53 CD | 53 CZ | 53 HE ) -46.215 0.005 46.221 325.383 500.000 0 ( 53 CZ | 53 NH2 | 53 HE | 53 NE ) -51.404 -0.012 51.392 402.262 500.000 0 Number of violations greater 5.000: 3 RMS deviation= 2.300 X-PLOR>evaluate ($rms_impropers=$result) X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 171907 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =966.573 grad(E)=77.192 E(BOND)=311.651 E(ANGL)=1966.036 | | E(DIHE)=704.102 E(IMPR)=746.192 E(VDW )=157.169 E(ELEC)=-2941.439 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | 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 | ------------------------------------------------------------------------------- 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 X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 266 current= 0 HEAP: maximum use= 1544326 current use= 822672 X-PLOR: total CPU time= 1.6900 s X-PLOR: entry time at 08:57:42 28-Dec-04 X-PLOR: exit time at 08:57:44 28-Dec-04