XPLOR-NIH version 2.10-pre1 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: [unknown] on: x86/Linux at: 09-Mar-05 12:10:10 X-PLOR>remarks file rxcv.inp X-PLOR>remarks tests for cross-validation features X-PLOR> X-PLOR> X-PLOR>{====>} X-PLOR>evaluate ($init_t = 300) {* initial annealing temperature, in K *} EVALUATE: symbol $INIT_T set to 300.000 (real) X-PLOR> X-PLOR>{====>} X-PLOR>evaluate ($high_steps = 2000 ) {* total number of steps at high temp *} EVALUATE: symbol $HIGH_STEPS set to 2000.00 (real) X-PLOR> X-PLOR> X-PLOR>evaluate ($seed = 12344332124) EVALUATE: symbol $SEED set to 0.123443E+11 (real) X-PLOR> X-PLOR>parameter {* read the parameter file *} PARRDR>{====>} PARRDR> @TOPPAR:parallhdg.pro ASSFIL: file /home/schwitrs/xplor/toppar/parallhdg.pro opened. PARRDR>remark file parallhdg.pro PARRDR>remark NOTE: these parameters are DEPRECATED. Please instead use protein.par. PARRDR>remark geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR> PARRDR>set message off echo off end PARRDR> nbonds NBDSET> atom nbxmod -3 tolerance 0.5 NBDSET> wmin 1.5 repel 0.80 rcon 4.0 rexp 2 cutnb 5.0 NBDSET> end PARRDR>end X-PLOR> X-PLOR>{====>} X-PLOR>structure STRUcture>PSF REMARKS FILENAME="generate.psf" REMARKS CMTI-I, 1st structure REMARKS DATE:28-Feb-93 12:52:14 created by user: brunger XPLOR: current counts (number in parenthesis is maximum) NATOM= 436(MAXA= 800) NBOND= 441(MAXB= 800) NTHETA= 802(MAXT= 1600) NGRP= 37(MAXGRP= 100) NPHI= 53(MAXP= 100) NIMPHI= 151(MAXIMP= 200) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 156(MAXNB= 200) STRUcture> STRUcture>end X-PLOR> X-PLOR>coor COOR>REMARK FILENAME="/usr/steroid4/brunger/cmti/traj_21.pdb" COOR>REMARK c30.sff final structure COOR>REMARK DATE:21-Apr-93 00:33:31 created by user: brunger COOR>ATOM 1 CA ARG 1 -9.899 5.511 -8.800 0.00 0.00 COOR>ATOM 2 HA ARG 1 -10.139 4.459 -8.781 0.00 0.00 X-PLOR> X-PLOR> X-PLOR> X-PLOR>relaxation {* intensity restraints *} RELAx> nrestraints 2500 { expected number of restraints } RELAX: allocating space for 2500 intensities. RELAx> RELAx> RELAx>{ ==================== specify the physical parameters of the system } RELAx> RELAx> group CMTI { a group of spectra, CMTI is defined } RELAx> RELAx> RELAx> unresolved CMTI EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> RELAx> average 3 { r-3 average to methyl groups } RELAx> RELAx> omega CMTI 500.0e6 { spectrometer frequency in Hz } RELAx> RELAx> taucorrel CMTI isotropic 2.3e-9 end { correlation time ( in s) } RELAx> RELAx> set message off echo off end RELAx> RELAx> clgroup T150 CMTI { which belongs to group CMTI } RELAx> taumix T150 0.15 { mixing time, in s } RELAx> minint T150 0.05 { minimum measurable intensity } RELAx> RELAx> weight * 0.0 RELAx> weight T150 1.0 RELAx> RELAx> cutoff { cutoff used for gradient and relaxation matrix } CUTOff> mode all value 4. CUTOff> end RELAx> RELAx> tolerance 0.05 RELAx> RELAx> potential parabola { error estimates are not used } RELAx> iexp 0.1666666667 { Dev = I_calc^iexp - I_obs^iexp } RELAx> eexp 2 { E = Dev^eexp } RELAx> RELAx> unresolved CMTI EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> RELAx>end X-PLOR> X-PLOR> X-PLOR>vector do (fbeta=50) (all) {* friction coefficient for MD heatbath, in 1/ps *} SELRPN: 436 atoms have been selected out of 436 X-PLOR>vector do (mass=100) (all) {* uniform heavy masses to speed md *} SELRPN: 436 atoms have been selected out of 436 X-PLOR> X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR> X-PLOR> {* outer loop over the weights *} X-PLOR>evaluate ($factor=2000.) EVALUATE: symbol $FACTOR set to 2000.00 (real) X-PLOR> X-PLOR> relax RELAx> CUTOff ! use cutoff CUTOff> MODE all ! for energy AND gradient CUTOff> VALUe 4. ! at 4 A CUTOff> end RELAx> RELAx> TOLErance 0.0 ! recalculate if moved > TOLE RELAx> RELAx> POTEntial parabola ! RELAx> EEXP = 2 ! E = Dev^EEXP RELAx> IEXP = 0.1666666667 ! Dev = I_calc^IEXP - I_obs^IEXP RELAx> RELAx> partition 10 {* partition intensity data into 10 testsets *} For set 1 there are 34 active intensity restraints. For set 2 there are 45 active intensity restraints. For set 3 there are 45 active intensity restraints. For set 4 there are 45 active intensity restraints. For set 5 there are 57 active intensity restraints. For set 6 there are 45 active intensity restraints. For set 7 there are 36 active intensity restraints. For set 8 there are 42 active intensity restraints. For set 9 there are 41 active intensity restraints. For set 10 there are 38 active intensity restraints. RELAx> RELAx> cv 2 {* use 2nd test set *} Using test set 2 with 45 intensity restraints. RELAx> RELAx> calibrate CALIbrate> automatic off CALIbrate> exclude = 3.0 CALIbrate> reference = all CALIbrate> group = class CALIbrate> end RELAX: intensities updated for calibration class N(reference) N(all) calibration --------------------------------------------- T150 0 267 0.3506E+00 --------------------------------------------- RELAx> RELAx> PRINt LIMIt= 9999 end ! calculate R-factor Class T150: R-factor: 0.8437E-01 R.m.s. difference: 0.1421E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 10 0.2155E-01 0.5275E-01 0.2419E+02 0.4838E+02 39 0.4835E-01 0.1108E+00 0.1209E+02 0.2419E+02 53 0.6092E-01 0.1519E+00 0.6047E+01 0.1209E+02 58 0.7756E-01 0.1342E+00 0.3023E+01 0.6047E+01 43 0.8260E-01 0.1378E+00 0.1512E+01 0.3023E+01 38 0.1074E+00 0.1460E+00 0.7559E+00 0.1512E+01 40 0.1018E+00 0.1351E+00 0.3779E+00 0.7559E+00 27 0.1565E+00 0.1684E+00 0.1890E+00 0.3779E+00 22 0.1494E+00 0.1580E+00 0.9448E-01 0.1890E+00 17 0.1698E+00 0.1754E+00 0.4724E-01 0.9448E-01 36 0.1185E+00 0.1457E+00 ------------------------------------------------------ 0.0000E+00 0.9675E+02 383 0.8437E-01 0.1421E+00 ------------------------------------------------------ Statistics for EXCLUDED peaks Class T150: R-factor: 0.6173E-01 R.m.s. difference: 0.1053E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 2 0.6434E-02 0.1854E-01 0.2419E+02 0.4838E+02 5 0.4159E-01 0.9313E-01 0.1209E+02 0.2419E+02 4 0.3998E-01 0.8244E-01 0.6047E+01 0.1209E+02 6 0.5465E-01 0.9781E-01 0.3023E+01 0.6047E+01 8 0.6801E-01 0.1177E+00 0.1512E+01 0.3023E+01 7 0.8248E-01 0.1061E+00 0.7559E+00 0.1512E+01 3 0.1189E+00 0.1307E+00 0.3779E+00 0.7559E+00 4 0.1508E+00 0.1747E+00 0.1890E+00 0.3779E+00 0 0.0000E+00 0.0000E+00 0.9448E-01 0.1890E+00 2 0.8718E-01 0.6103E-01 0.4724E-01 0.9448E-01 4 0.2177E-02 0.2643E-02 ------------------------------------------------------ 0.0000E+00 0.9675E+02 45 0.6173E-01 0.1053E+00 ------------------------------------------------------ RELAx> RELAx> set print=rxcv1.dat end ASSFIL: file rxcv1.dat opened. RELAx> print PRINt_intensities> fset=test PRINt_intensities> icalc=true PRINt_intensities> limit=-0.1 format=list PRINt_intensities> end Class T150: R-factor: 0.8437E-01 R.m.s. difference: 0.1421E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 10 0.2155E-01 0.5275E-01 0.2419E+02 0.4838E+02 39 0.4835E-01 0.1108E+00 0.1209E+02 0.2419E+02 53 0.6092E-01 0.1519E+00 0.6047E+01 0.1209E+02 58 0.7756E-01 0.1342E+00 0.3023E+01 0.6047E+01 43 0.8260E-01 0.1378E+00 0.1512E+01 0.3023E+01 38 0.1074E+00 0.1460E+00 0.7559E+00 0.1512E+01 40 0.1018E+00 0.1351E+00 0.3779E+00 0.7559E+00 27 0.1565E+00 0.1684E+00 0.1890E+00 0.3779E+00 22 0.1494E+00 0.1580E+00 0.9448E-01 0.1890E+00 17 0.1698E+00 0.1754E+00 0.4724E-01 0.9448E-01 36 0.1185E+00 0.1457E+00 ------------------------------------------------------ 0.0000E+00 0.9675E+02 383 0.8437E-01 0.1421E+00 ------------------------------------------------------ Statistics for EXCLUDED peaks Class T150: R-factor: 0.6173E-01 R.m.s. difference: 0.1053E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 2 0.6434E-02 0.1854E-01 0.2419E+02 0.4838E+02 5 0.4159E-01 0.9313E-01 0.1209E+02 0.2419E+02 4 0.3998E-01 0.8244E-01 0.6047E+01 0.1209E+02 6 0.5465E-01 0.9781E-01 0.3023E+01 0.6047E+01 8 0.6801E-01 0.1177E+00 0.1512E+01 0.3023E+01 7 0.8248E-01 0.1061E+00 0.7559E+00 0.1512E+01 3 0.1189E+00 0.1307E+00 0.3779E+00 0.7559E+00 4 0.1508E+00 0.1747E+00 0.1890E+00 0.3779E+00 0 0.0000E+00 0.0000E+00 0.9448E-01 0.1890E+00 2 0.8718E-01 0.6103E-01 0.4724E-01 0.9448E-01 4 0.2177E-02 0.2643E-02 ------------------------------------------------------ 0.0000E+00 0.9675E+02 45 0.6173E-01 0.1053E+00 ------------------------------------------------------ RELAx> close rxcv1.dat end RELAx> RELAx> set print=rxcv2.dat end ASSFIL: file rxcv2.dat opened. RELAx> print PRINt_intensities> fset=work PRINt_intensities> icalc=true PRINt_intensities> limit=-0.1 format=list PRINt_intensities> end Class T150: R-factor: 0.8437E-01 R.m.s. difference: 0.1421E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 10 0.2155E-01 0.5275E-01 0.2419E+02 0.4838E+02 39 0.4835E-01 0.1108E+00 0.1209E+02 0.2419E+02 53 0.6092E-01 0.1519E+00 0.6047E+01 0.1209E+02 58 0.7756E-01 0.1342E+00 0.3023E+01 0.6047E+01 43 0.8260E-01 0.1378E+00 0.1512E+01 0.3023E+01 38 0.1074E+00 0.1460E+00 0.7559E+00 0.1512E+01 40 0.1018E+00 0.1351E+00 0.3779E+00 0.7559E+00 27 0.1565E+00 0.1684E+00 0.1890E+00 0.3779E+00 22 0.1494E+00 0.1580E+00 0.9448E-01 0.1890E+00 17 0.1698E+00 0.1754E+00 0.4724E-01 0.9448E-01 36 0.1185E+00 0.1457E+00 ------------------------------------------------------ 0.0000E+00 0.9675E+02 383 0.8437E-01 0.1421E+00 ------------------------------------------------------ Statistics for EXCLUDED peaks Class T150: R-factor: 0.6173E-01 R.m.s. difference: 0.1053E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 2 0.6434E-02 0.1854E-01 0.2419E+02 0.4838E+02 5 0.4159E-01 0.9313E-01 0.1209E+02 0.2419E+02 4 0.3998E-01 0.8244E-01 0.6047E+01 0.1209E+02 6 0.5465E-01 0.9781E-01 0.3023E+01 0.6047E+01 8 0.6801E-01 0.1177E+00 0.1512E+01 0.3023E+01 7 0.8248E-01 0.1061E+00 0.7559E+00 0.1512E+01 3 0.1189E+00 0.1307E+00 0.3779E+00 0.7559E+00 4 0.1508E+00 0.1747E+00 0.1890E+00 0.3779E+00 0 0.0000E+00 0.0000E+00 0.9448E-01 0.1890E+00 2 0.8718E-01 0.6103E-01 0.4724E-01 0.9448E-01 4 0.2177E-02 0.2643E-02 ------------------------------------------------------ 0.0000E+00 0.9675E+02 45 0.6173E-01 0.1053E+00 ------------------------------------------------------ RELAx> close rxcv2.dat end RELAx> RELAx>end X-PLOR> X-PLOR>relaxation {* intensity restraints *} RELAx> reset RELAx> nrestraints 2500 { expected number of restraints } RELAX: allocating space for 2500 intensities. RELAx> RELAx>{ ==================== specify the physical parameters of the system } RELAx> RELAx> group CMTI { a group of spectra, CMTI is defined } RELAx> RELAx> unresolved CMTI EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> RELAx> average 3 { r-3 average to methyl groups } RELAx> RELAx> omega CMTI 500.0e6 { spectrometer frequency in Hz } RELAx> RELAx> taucorrel CMTI isotropic 2.3e-9 end { correlation time ( in s) } RELAx> RELAx> classification T150 RELAx> error_input INPUT=UNIFORM VALUE=0.3 MODE=ABSOLUTE END RELAx> RELAx> set message off echo off end RELAx> RELAx> clgroup T150 CMTI { which belongs to group CMTI } RELAx> taumix T150 0.15 { mixing time, in s } RELAx> minint T150 0.05 { minimum measurable intensity } RELAx> RELAx> RELAx> cutoff { cutoff used for gradient and relaxation matrix } CUTOff> mode all value 4. CUTOff> end RELAx> RELAx> RELAx> potential parabola { error estimates are not used } RELAx> iexp 0.1666666667 { Dev = I_calc^iexp - I_obs^iexp } RELAx> eexp 2 { E = Dev^eexp } RELAx> RELAx> selection CMTI ( name h* ) SELRPN: 214 atoms have been selected out of 436 RELAx> RELAx> calibrate CALIbrate> update=false CALIbrate> automatic off CALIbrate> exclude = 3.0 CALIbrate> reference = all CALIbrate> group = class CALIbrate> end class N(reference) N(all) calibration --------------------------------------------- T150 0 34 0.3502E+00 --------------------------------------------- RELAx> RELAx> PRINt LIMIt= 9999 end ! calculate R-factor Class T150: R-factor: 0.6169E-01 R.m.s. difference: 0.1055E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.4838E+02 0.9675E+02 2 0.6481E-02 0.1679E-01 0.2419E+02 0.4838E+02 5 0.4139E-01 0.9234E-01 0.1209E+02 0.2419E+02 4 0.3942E-01 0.8197E-01 0.6047E+01 0.1209E+02 6 0.5475E-01 0.9860E-01 0.3023E+01 0.6047E+01 8 0.6845E-01 0.1181E+00 0.1512E+01 0.3023E+01 7 0.8202E-01 0.1058E+00 0.7559E+00 0.1512E+01 3 0.1187E+00 0.1308E+00 0.3779E+00 0.7559E+00 4 0.1510E+00 0.1757E+00 0.1890E+00 0.3779E+00 0 0.0000E+00 0.0000E+00 0.9448E-01 0.1890E+00 2 0.8785E-01 0.6139E-01 0.4724E-01 0.9448E-01 4 0.2505E-02 0.3041E-02 ------------------------------------------------------ 0.0000E+00 0.9675E+02 45 0.6169E-01 0.1055E+00 ------------------------------------------------------ RELAx> RELAx>end X-PLOR> X-PLOR>relaxation {* intensity restraints *} RELAx> reset RELAx> nrestraints 2500 { expected number of restraints } RELAX: allocating space for 2500 intensities. RELAx> RELAx> RELAx>{ ==================== specify the physical parameters of the system } RELAx> RELAx> group CMTI { a group of spectra, CMTI is defined } RELAx> RELAx> unresolved CMTI EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> RELAx> average 3 { r-3 average to methyl groups } RELAx> RELAx> omega CMTI 500.0e6 { spectrometer frequency in Hz } RELAx> RELAx> taucorrel CMTI isotropic 2.3e-9 end { correlation time ( in s) } RELAx> RELAx> classification T150 RELAx> error_input INPUT=UNIFORM VALUE=0.3 MODE=ABSOLUTE END RELAx> RELAx> set message off echo off end RELAx> RELAx> clgroup T150 CMTI { which belongs to group CMTI } RELAx> taumix T150 0.15 { mixing time, in s } RELAx> minint T150 0.05 { minimum measurable intensity } RELAx> RELAx> RELAx> cutoff { cutoff used for gradient and relaxation matrix } CUTOff> mode all value 4. CUTOff> end RELAx> RELAx> RELAx> potential parabola { error estimates are not used } RELAx> iexp 0.1666666667 { Dev = I_calc^iexp - I_obs^iexp } RELAx> eexp 2 { E = Dev^eexp } RELAx> RELAx> selection CMTI ( name h* ) SELRPN: 214 atoms have been selected out of 436 RELAx> RELAx> calibrate CALIbrate> update=false CALIbrate> automatic off CALIbrate> exclude = 3.0 CALIbrate> reference = all CALIbrate> group = class CALIbrate> end class N(reference) N(all) calibration --------------------------------------------- T150 0 267 0.3506E+00 --------------------------------------------- RELAx> RELAx> PRINt LIMIt= 9999 end ! calculate R-factor Class T150: R-factor: 0.8437E-01 R.m.s. difference: 0.1421E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.3387E+02 0.6773E+02 27 0.3703E-01 0.9215E-01 0.1693E+02 0.3387E+02 47 0.5335E-01 0.1134E+00 0.8466E+01 0.1693E+02 52 0.6740E-01 0.1568E+00 0.4233E+01 0.8466E+01 55 0.8185E-01 0.1436E+00 0.2117E+01 0.4233E+01 40 0.1003E+00 0.1394E+00 0.1058E+01 0.2117E+01 38 0.8646E-01 0.1223E+00 0.5291E+00 0.1058E+01 34 0.1248E+00 0.1502E+00 0.2646E+00 0.5291E+00 25 0.1648E+00 0.1761E+00 0.1323E+00 0.2646E+00 20 0.1623E+00 0.1676E+00 0.6614E-01 0.1323E+00 13 0.1458E+00 0.1471E+00 0.3307E-01 0.6614E-01 32 0.1244E+00 0.1535E+00 ------------------------------------------------------ 0.0000E+00 0.6773E+02 383 0.8437E-01 0.1421E+00 ------------------------------------------------------ RELAx> RELAx> set print=OUTPUT end RELAx> PRINt PRINt_intensities> LIMIt= -0.1 form=list icalc=true scale=true Iobs=false PRINt_intensities> iweight=true reference=true test=true PRINt_intensities> end ASSIgn ((segid " " and resid 12 and name HN )) ((segid " " and resid 11 and name HN )) ICALC= 0.2664E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 13 and name HN )) ((segid " " and resid 12 and name HN )) ICALC= 0.9286E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 14 and name HN )) ((segid " " and resid 13 and name HN )) ICALC= 0.4788E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 15 and name HN )) ((segid " " and resid 14 and name HN )) ICALC= 0.5553E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HN )) ((segid " " and resid 19 and name HN )) ICALC= 0.3117E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 24 and name HN )) ICALC= 0.3636E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 26 and name HN )) ((segid " " and resid 25 and name HN )) ICALC= 0.6386E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 27 and name HN )) ((segid " " and resid 26 and name HN )) ICALC= 0.2092E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 2 and name HA )) ICALC= 0.2481E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 6 and name HN )) ((segid " " and resid 5 and name HA )) ICALC= 0.1765E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 7 and name HN )) ((segid " " and resid 6 and name HA )) ICALC= 0.2467E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 8 and name HN )) ((segid " " and resid 7 and name HA )) ICALC= 0.2132E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 9 and name HA )) ICALC= 0.5310E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 12 and name HN )) ((segid " " and resid 11 and name HA )) ICALC= 0.3371E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 14 and name HN )) ((segid " " and resid 13 and name HA )) ICALC= 0.2308E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 15 and name HN )) ((segid " " and resid 14 and name HA )) ICALC= 0.2298E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 16 and name HN )) ((segid " " and resid 15 and name HA )) ICALC= 0.4426E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 18 and name HN )) ((segid " " and resid 17 and name HA )) ICALC= 0.1753E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 19 and name HN )) ((segid " " and resid 18 and name HA )) ICALC= 0.4694E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 20 and name HA )) ICALC= 0.1245E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 21 and name HA )) ICALC= 0.2315E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 24 and name HA )) ICALC= 0.2177E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 28 and name HN )) ((segid " " and resid 27 and name HA )) ICALC= 0.1809E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 29 and name HN )) ((segid " " and resid 28 and name HA )) ICALC= 0.1982E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 18 and name HN )) ((segid " " and resid 18 and name HA )) ICALC= 0.1927E+00 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " 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0.3947E-04 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 22 and name HN )) ICALC= 0.2583E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 23 and name HN )) ICALC= 0.7817E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 23 and name HD21) OR (segid " " and resid 23 and name HD22) OR (segid " " and resid 23 and name HD23)) ICALC= 0.1011E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 27 and name HB1 )) ICALC= 0.5233E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 27 and name HB2 )) ICALC= 0.7723E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 28 and name HB1 )) ICALC= 0.5225E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 10 and name HN )) ((segid " " and resid 28 and name HB2 )) ICALC= 0.3776E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 11 and name HN )) ((segid " " and resid 23 and name HD11) OR (segid " " and resid 23 and name HD12) OR (segid " " and resid 23 and name HD13)) ICALC= 0.3431E-04 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 11 and name HN )) ((segid " " and resid 23 and name HD21) OR (segid " " and resid 23 and name HD22) OR (segid " " and resid 23 and name HD23)) ICALC= 0.4423E-04 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 12 and name HN )) ((segid " " and resid 13 and name HA )) ICALC= 0.4469E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 12 and name HN )) ((segid " " and resid 22 and name HB1 )) ICALC= 0.5915E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 12 and name HN )) ((segid " " and resid 22 and name HB2 )) ICALC= 0.9494E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 13 and name HN )) ((segid " " and resid 10 and name HB1 )) ICALC= 0.1012E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 13 and name HN )) ((segid " " and resid 10 and name HB2 )) ICALC= 0.4110E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 14 and name HN )) ((segid " " and resid 21 and name HG11) OR (segid " " and resid 21 and name HG12) OR (segid " " and resid 21 and name HG13)) ICALC= 0.5844E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 14 and name HN )) ((segid " " and resid 21 and name HG21) OR (segid " " and resid 21 and name HG22) OR (segid " " and resid 21 and name HG23)) ICALC= 0.1725E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 15 and name HN )) ((segid " " and resid 17 and name HN )) ICALC= 0.5570E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 15 and name HN )) ((segid " " and resid 21 and name HG11) OR (segid " " and resid 21 and name HG12) OR (segid " " and resid 21 and name HG13)) ICALC= 0.3893E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 15 and name HN )) ((segid " " and resid 21 and name HG21) OR (segid " " and resid 21 and name HG22) OR (segid " " and resid 21 and name HG23)) ICALC= 0.1684E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 16 and name HN )) ((segid " " and resid 21 and name HB )) ICALC= 0.5849E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 16 and name HN )) ((segid " " and resid 21 and name HG11) OR (segid " " and resid 21 and name HG12) OR (segid " " and resid 21 and name HG13)) ICALC= 0.1193E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 16 and name HN )) ((segid " " and resid 21 and name HG21) OR (segid " " and resid 21 and name HG22) OR (segid " " and resid 21 and name HG23)) ICALC= 0.3856E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 18 and name HN )) ((segid " " and resid 21 and name HG11) OR (segid " " and resid 21 and name HG12) OR (segid " " and resid 21 and name HG13)) ICALC= 0.6611E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HN )) ((segid " " and resid 3 and name HA )) ICALC= 0.4406E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HN )) ((segid " " and resid 3 and name HB2 )) ICALC= 0.2295E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HN )) ((segid " " and resid 4 and name HD1 ) OR (segid " " and resid 4 and name HD2 )) ICALC= 0.3129E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 4 and name HD1 ) OR (segid " " and resid 4 and name HD2 )) ICALC= 0.1744E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 10 and name HB2 )) ICALC= 0.2234E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 13 and name HA )) ICALC= 0.8362E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 13 and name HB1 )) ICALC= 0.3228E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 13 and name HB2 )) ICALC= 0.1612E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 21 and name HN )) ((segid " " and resid 28 and name HN )) ICALC= 0.6642E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 10 and name HA )) ICALC= 0.3833E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 10 and name HB1 )) ICALC= 0.2909E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 10 and name HB2 )) ICALC= 0.1584E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 28 and name HB1 )) ICALC= 0.5901E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 28 and name HB2 )) ICALC= 0.1214E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 22 and name HN )) ((segid " " and resid 29 and name HN )) ICALC= 0.2637E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 23 and name HN )) ((segid " " and resid 29 and name HA1 ) OR (segid " " and resid 29 and name HA2 )) ICALC= 0.5598E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 23 and name HN )) ((segid " " and resid 29 and name HN )) ICALC= 0.1362E-01 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 8 and name HB1 )) ICALC= 0.4997E-05 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 8 and name HB2 )) ICALC= 0.5068E-05 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 23 and name HD11) OR (segid " " and resid 23 and name HD12) OR (segid " " and resid 23 and name HD13)) ICALC= 0.4087E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 23 and name HD21) OR (segid " " and resid 23 and name HD22) OR (segid " " and resid 23 and name HD23)) ICALC= 0.2635E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 23 and name HG )) ICALC= 0.1781E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 25 and name HN )) ((segid " " and resid 29 and name HA1 ) OR (segid " " and resid 29 and name HA2 )) ICALC= 0.3228E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 26 and name HN )) ((segid " " and resid 6 and name HB )) ICALC= 0.5635E-05 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 26 and name HN )) ((segid " " and resid 8 and name HA )) ICALC= 0.3739E-04 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 28 and name HN )) ((segid " " and resid 3 and name HB1 )) ICALC= 0.5658E-04 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 28 and name HN )) ((segid " " and resid 4 and name HD1 ) OR (segid " " and resid 4 and name HD2 )) ICALC= 0.4509E-04 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 28 and name HN )) ((segid " " and resid 7 and name HB1 )) ICALC= 0.2855E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 28 and name HN )) ((segid " " and resid 20 and name HB1 )) ICALC= 0.6408E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 28 and name HN )) ((segid " " and resid 20 and name HB2 )) ICALC= 0.1315E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 5 and name HN )) ((segid " " and resid 3 and name HN )) ICALC= 0.4871E-03 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 19 and name HB1 )) ((segid " " and resid 3 and name HB1 )) ICALC= 0.7281E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 19 and name HB2 )) ((segid " " and resid 3 and name HB2 )) ICALC= 0.6579E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HB1 )) ((segid " " and resid 3 and name HB1 )) ICALC= 0.3094E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HB2 )) ((segid " " and resid 3 and name HB1 )) ICALC= 0.2291E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HB1 )) ((segid " " and resid 3 and name HB2 )) ICALC= 0.2505E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 ASSIgn ((segid " " and resid 20 and name HB2 )) ((segid " " and resid 3 and name HB2 )) ICALC= 0.1918E-02 IWEIGHT= 0.1000E+01 REFERENCE_FLAG= 0 TESTSET_NUMBER= 1 Class T150: R-factor: 0.8437E-01 R.m.s. difference: 0.1421E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.3387E+02 0.6773E+02 27 0.3703E-01 0.9215E-01 0.1693E+02 0.3387E+02 47 0.5335E-01 0.1134E+00 0.8466E+01 0.1693E+02 52 0.6740E-01 0.1568E+00 0.4233E+01 0.8466E+01 55 0.8185E-01 0.1436E+00 0.2117E+01 0.4233E+01 40 0.1003E+00 0.1394E+00 0.1058E+01 0.2117E+01 38 0.8646E-01 0.1223E+00 0.5291E+00 0.1058E+01 34 0.1248E+00 0.1502E+00 0.2646E+00 0.5291E+00 25 0.1648E+00 0.1761E+00 0.1323E+00 0.2646E+00 20 0.1623E+00 0.1676E+00 0.6614E-01 0.1323E+00 13 0.1458E+00 0.1471E+00 0.3307E-01 0.6614E-01 32 0.1244E+00 0.1535E+00 ------------------------------------------------------ 0.0000E+00 0.6773E+02 383 0.8437E-01 0.1421E+00 ------------------------------------------------------ RELAx> RELAx> RELAx>end X-PLOR> X-PLOR>stop HEAP: maximum use= 1384267 current use= 1172917 X-PLOR: total CPU time= 0.6800 s X-PLOR: entry time at 12:10:10 09-Mar-05 X-PLOR: exit time at 12:10:11 09-Mar-05