MODELLER 7v7, Sep 12, 2004 09:15pm
PROTEIN STRUCTURE MODELLING BY SATISFACTION OF SPATIAL RESTRAINTS
Copyright(c) 1989-2004 Andrej Sali
All Rights Reserved
Written by A. Sali
with help from
B. Webb, M.S. Madhusudhan, M-Y. Shen, M.A. Marti-Renom,
N. Eswar, F. Alber, B. Oliva, A. Fiser,
R. Sanchez, B. Yerkovich, A. Badretdinov,
F. Melo, J.P. Overington, E. Feyfant
University of California, San Francisco, USA
Rockefeller University, New York, USA
Harvard University, Cambridge, USA
Imperial Cancer Research Fund, London, UK
Birkbeck College, University of London, London, UK
Kind, OS, HostName, Kernel, Processor: 4, Linux synth.compbio.ucsf.edu 2.6.8-1.521smp i686
Date and time of compilation : 09/12/2004 21:24:59
Job starting time (YY/MM/DD HH:MM:SS): 2004/09/15 18:02:55.860
check_ali___> Checking the sequence-structure alignment.
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms:
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST
----------------------------------------------
END OF TABLE
delete__443_> Restraints marked for deletion were removed.
Total number of restraints before, now: 31824 29435
>> ENERGY; Differences between the model's features and restraints:
ID1, ID2 : 9999 1
Number of all residues in MODEL : 335
Number of all, selected real atoms : 2605 2605
Number of all, selected pseudo atoms : 0 0
Number of all static, selected restraints : 29435 29435
COVALENT_CYS : F
NONBONDED_SEL_ATOMS : 1
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 5527
Dynamic pairs routine : 2, NATM x NATM cell sorting
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390
LENNARD_JONES_SWITCH : 6.500 7.500
COULOMB_JONES_SWITCH : 6.500 7.500
RESIDUE_SPAN_RANGE : 0 500
NLOGN_USE : 15
CONTACT_SHELL : 4.000
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F
SCHEDULE_STEP, N_SCHEDULE : 12 12
SPHERE_STDV : 0.050
RADII_FACTOR : 0.820
Current energy : 1648.4667
Symmetry term within energy : 0.0000
Summary of the restraint violations:
NUM ... number of restraints.
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i].
RVIOL ... relative difference from the best value.
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i].
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB).
RMS_2 ... RMS(feature, best_value, NUMB).
MOL.PDF ... scaled contribution to -Ln(Molecular pdf).
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i
------------------------------------------------------------------------------------------------------
1 Bond length potential : 2671 0 0 0.005 0.005 17.324 1.000
2 Bond angle potential : 3625 0 5 2.012 2.012 288.40 1.000
3 Stereochemical cosine torsion poten: 1743 0 39 46.731 46.731 577.86 1.000
4 Stereochemical improper torsion pot: 1121 0 1 1.197 1.197 39.064 1.000
5 Soft-sphere overlap restraints : 5527 0 0 0.002 0.002 3.8264 1.000
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000
9 Distance restraints 1 (CA-CA) : 7251 0 0 0.125 0.125 83.278 1.000
10 Distance restraints 2 (N-O) : 7174 0 0 0.213 0.213 192.55 1.000
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
13 Mainchain Omega dihedral restraints: 334 0 1 4.215 4.215 69.166 1.000
14 Sidechain Chi_1 dihedral restraints: 279 0 1 69.455 69.455 51.815 1.000
15 Sidechain Chi_2 dihedral restraints: 214 0 0 70.267 70.267 66.666 1.000
16 Sidechain Chi_3 dihedral restraints: 84 0 0 62.803 62.803 51.922 1.000
17 Sidechain Chi_4 dihedral restraints: 32 0 0 90.472 90.472 19.680 1.000
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
23 Distance restraints 3 (SDCH-MNCH) : 3468 0 0 0.372 0.372 84.420 1.000
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000
25 Phi/Psi pair of dihedral restraints: 333 11 25 25.102 34.046 11.039 1.000
26 Distance restraints 4 (SDCH-SDCH) : 1106 0 1 0.722 0.722 91.450 1.000
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000
# Heavy relative violation of each residue is written to: TvLDH.V99990001
# The profile is NOT normalized by the number of restraints.
# The profiles are smoothed over a window of residues: 1
# The sum of all numbers in the file: 28898.0332
List of the violated restraints:
A restraint is violated when the relative difference
from the best value (RVIOL) is larger than CUTOFF.
ICSR ... index of a restraint in the current set.
RESNO ... residue numbers of the first two atoms.
ATM ... IUPAC atom names of the first two atoms.
FEAT ... the value of the feature in the model.
restr ... the mean of the basis restraint with the smallest
difference from the model (local minimum).
viol ... difference from the local minimum.
rviol ... relative difference from the local minimum.
RESTR ... the best value (global minimum).
VIOL ... difference from the best value.
RVIOL ... relative difference from the best value.
-------------------------------------------------------------------------------------------------
Feature 25 : Phi/Psi pair of dihedral restraints
List of the RVIOL violations larger than : 6.5000
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL
1 9161 1M 2S C N 7 9 -61.73 -72.40 27.40 1.30 56.90 149.37 10.58
1 2S 2S N CA 9 10 127.17 152.40 36.40
2 9255 95Q 96V C N 716 718 -105.11 -125.40 69.21 2.86 -62.40 126.93 14.15
2 96V 96V N CA 718 719 77.14 143.30 -42.40
3 9256 96V 97R C N 723 725 -174.60 -63.00 126.92 23.12 -63.00 126.92 23.12
3 97R 97R N CA 725 726 -101.56 -41.10 -41.10
4 9314 154L 155S C N 1172 1174 -134.55 -64.10 89.38 8.01 -64.10 89.38 8.01
4 155S 155S N CA 1174 1175 20.00 -35.00 -35.00
5 9374 214H 215D C N 1642 1644 -82.88 -63.30 72.49 7.97 -63.30 72.49 7.97
5 215D 215D N CA 1644 1645 29.80 -40.00 -40.00
6 9378 218F 219D C N 1680 1682 -116.35 -63.30 66.67 11.30 -63.30 66.67 11.30
6 219D 219D N CA 1682 1683 -80.38 -40.00 -40.00
7 9386 226G 227H C N 1747 1749 -107.93 -63.20 77.24 8.29 -63.20 77.24 8.29
7 227H 227H N CA 1749 1750 20.67 -42.30 -42.30
8 9400 240S 241A C N 1869 1871 -92.37 -62.50 33.08 6.72 -62.50 33.08 6.72
8 241A 241A N CA 1871 1872 -55.10 -40.90 -40.90
9 9431 271V 272P C N 2091 2093 -60.94 -58.70 29.18 2.23 -64.50 148.65 10.91
9 272P 272P N CA 2093 2094 -1.41 -30.50 147.20
10 9453 293K 294E C N 2257 2259 137.43 54.60 99.14 12.95 -63.60 -150.04 25.58
10 294E 294E N CA 2259 2260 96.86 42.40 -40.30
11 9493 333Q 334G C N 2595 2597 173.63 -167.20 19.82 0.29 82.20 -166.00 13.54
11 334G 334G N CA 2597 2598 179.61 174.60 8.50
report______> Distribution of short non-bonded contacts:
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50
FREQUENCY: 0 0 0 0 0 20 26 132 159 259 219 361 392 400 424
<< end of ENERGY.
>> ENERGY; Differences between the model's features and restraints:
ID1, ID2 : 9999 2
Number of all residues in MODEL : 335
Number of all, selected real atoms : 2605 2605
Number of all, selected pseudo atoms : 0 0
Number of all static, selected restraints : 29435 29435
COVALENT_CYS : F
NONBONDED_SEL_ATOMS : 1
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 5396
Dynamic pairs routine : 2, NATM x NATM cell sorting
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390
LENNARD_JONES_SWITCH : 6.500 7.500
COULOMB_JONES_SWITCH : 6.500 7.500
RESIDUE_SPAN_RANGE : 0 500
NLOGN_USE : 15
CONTACT_SHELL : 4.000
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F
SCHEDULE_STEP, N_SCHEDULE : 12 12
SPHERE_STDV : 0.050
RADII_FACTOR : 0.820
Current energy : 1857.2813
Symmetry term within energy : 0.0000
Summary of the restraint violations:
NUM ... number of restraints.
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i].
RVIOL ... relative difference from the best value.
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i].
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB).
RMS_2 ... RMS(feature, best_value, NUMB).
MOL.PDF ... scaled contribution to -Ln(Molecular pdf).
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i
------------------------------------------------------------------------------------------------------
1 Bond length potential : 2671 0 0 0.005 0.005 19.436 1.000
2 Bond angle potential : 3625 0 7 2.123 2.123 320.59 1.000
3 Stereochemical cosine torsion poten: 1743 0 47 46.788 46.788 578.03 1.000
4 Stereochemical improper torsion pot: 1121 0 0 1.312 1.312 44.822 1.000
5 Soft-sphere overlap restraints : 5396 0 0 0.002 0.002 3.0448 1.000
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000
9 Distance restraints 1 (CA-CA) : 7251 0 0 0.152 0.152 113.94 1.000
10 Distance restraints 2 (N-O) : 7174 0 5 0.228 0.228 230.63 1.000
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
13 Mainchain Omega dihedral restraints: 334 0 3 4.562 4.562 81.182 1.000
14 Sidechain Chi_1 dihedral restraints: 279 0 2 72.376 72.376 64.258 1.000
15 Sidechain Chi_2 dihedral restraints: 214 0 3 70.442 70.442 85.043 1.000
16 Sidechain Chi_3 dihedral restraints: 84 0 0 65.297 65.297 48.896 1.000
17 Sidechain Chi_4 dihedral restraints: 32 0 0 92.509 92.509 24.476 1.000
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
23 Distance restraints 3 (SDCH-MNCH) : 3468 0 0 0.403 0.403 100.15 1.000
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000
25 Phi/Psi pair of dihedral restraints: 333 13 27 26.302 34.862 34.742 1.000
26 Distance restraints 4 (SDCH-SDCH) : 1106 0 1 0.765 0.765 108.03 1.000
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000
# Heavy relative violation of each residue is written to: TvLDH.V99990002
# The profile is NOT normalized by the number of restraints.
# The profiles are smoothed over a window of residues: 1
# The sum of all numbers in the file: 30584.9844
List of the violated restraints:
A restraint is violated when the relative difference
from the best value (RVIOL) is larger than CUTOFF.
ICSR ... index of a restraint in the current set.
RESNO ... residue numbers of the first two atoms.
ATM ... IUPAC atom names of the first two atoms.
FEAT ... the value of the feature in the model.
restr ... the mean of the basis restraint with the smallest
difference from the model (local minimum).
viol ... difference from the local minimum.
rviol ... relative difference from the local minimum.
RESTR ... the best value (global minimum).
VIOL ... difference from the best value.
RVIOL ... relative difference from the best value.
-------------------------------------------------------------------------------------------------
Feature 25 : Phi/Psi pair of dihedral restraints
List of the RVIOL violations larger than : 6.5000
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL
1 9161 1M 2S C N 7 9 -67.57 -72.40 6.07 0.31 56.90 167.65 10.71
1 2S 2S N CA 9 10 148.72 152.40 36.40
2 9255 95Q 96V C N 716 718 -103.48 -125.40 63.80 2.53 -62.40 132.32 14.84
2 96V 96V N CA 718 719 83.38 143.30 -42.40
3 9256 96V 97R C N 723 725 -179.60 -125.20 125.66 4.68 -63.00 133.51 24.33
3 97R 97R N CA 725 726 -106.13 140.60 -41.10
4 9301 141L 142H C N 1068 1070 -94.50 -63.20 71.47 7.62 -63.20 71.47 7.62
4 142H 142H N CA 1070 1071 21.95 -42.30 -42.30
5 9314 154L 155S C N 1172 1174 -135.50 -64.10 89.73 8.13 -64.10 89.73 8.13
5 155S 155S N CA 1174 1175 19.36 -35.00 -35.00
6 9374 214H 215D C N 1642 1644 -80.55 -63.30 76.38 8.53 -63.30 76.38 8.53
6 215D 215D N CA 1644 1645 34.41 -40.00 -40.00
7 9378 218F 219D C N 1680 1682 -102.71 -63.30 73.76 11.62 -63.30 73.76 11.62
7 219D 219D N CA 1682 1683 -102.35 -40.00 -40.00
8 9386 226G 227H C N 1747 1749 -107.81 -63.20 77.02 8.26 -63.20 77.02 8.26
8 227H 227H N CA 1749 1750 20.48 -42.30 -42.30
9 9400 240S 241A C N 1869 1871 -92.84 -62.50 33.95 6.90 -62.50 33.95 6.90
9 241A 241A N CA 1871 1872 -56.12 -40.90 -40.90
10 9432 272P 273E C N 2098 2100 175.42 -63.60 127.01 18.09 -63.60 127.01 18.09
10 273E 273E N CA 2100 2101 -1.64 -40.30 -40.30
11 9453 293K 294E C N 2257 2259 -158.26 -117.80 57.28 3.05 -63.60 166.15 19.23
11 294E 294E N CA 2259 2260 96.25 136.80 -40.30
12 9461 301E 302G C N 2320 2322 -82.66 -62.40 22.73 3.53 82.20 169.51 12.57
12 302G 302G N CA 2322 2323 -30.90 -41.20 8.50
13 9493 333Q 334G C N 2595 2597 157.13 -167.20 36.52 0.55 82.20 -170.65 12.67
13 334G 334G N CA 2597 2598 -177.61 174.60 8.50
report______> Distribution of short non-bonded contacts:
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50
FREQUENCY: 0 0 0 0 0 10 32 111 179 233 239 331 370 401 408
<< end of ENERGY.
>> ENERGY; Differences between the model's features and restraints:
ID1, ID2 : 9999 3
Number of all residues in MODEL : 335
Number of all, selected real atoms : 2605 2605
Number of all, selected pseudo atoms : 0 0
Number of all static, selected restraints : 29435 29435
COVALENT_CYS : F
NONBONDED_SEL_ATOMS : 1
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 5591
Dynamic pairs routine : 2, NATM x NATM cell sorting
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390
LENNARD_JONES_SWITCH : 6.500 7.500
COULOMB_JONES_SWITCH : 6.500 7.500
RESIDUE_SPAN_RANGE : 0 500
NLOGN_USE : 15
CONTACT_SHELL : 4.000
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F
SCHEDULE_STEP, N_SCHEDULE : 12 12
SPHERE_STDV : 0.050
RADII_FACTOR : 0.820
Current energy : 1820.7726
Symmetry term within energy : 0.0000
Summary of the restraint violations:
NUM ... number of restraints.
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i].
RVIOL ... relative difference from the best value.
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i].
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB).
RMS_2 ... RMS(feature, best_value, NUMB).
MOL.PDF ... scaled contribution to -Ln(Molecular pdf).
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i
------------------------------------------------------------------------------------------------------
1 Bond length potential : 2671 0 0 0.005 0.005 19.945 1.000
2 Bond angle potential : 3625 2 8 2.444 2.444 337.88 1.000
3 Stereochemical cosine torsion poten: 1743 0 47 46.766 46.766 577.50 1.000
4 Stereochemical improper torsion pot: 1121 0 0 1.316 1.316 45.412 1.000
5 Soft-sphere overlap restraints : 5591 0 0 0.002 0.002 3.6311 1.000
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000
9 Distance restraints 1 (CA-CA) : 7251 0 0 0.145 0.145 108.82 1.000
10 Distance restraints 2 (N-O) : 7174 0 2 0.220 0.220 217.65 1.000
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
13 Mainchain Omega dihedral restraints: 334 0 1 4.315 4.315 72.534 1.000
14 Sidechain Chi_1 dihedral restraints: 279 0 3 70.116 70.116 68.131 1.000
15 Sidechain Chi_2 dihedral restraints: 214 0 0 75.153 75.153 78.573 1.000
16 Sidechain Chi_3 dihedral restraints: 84 0 0 68.575 68.575 51.539 1.000
17 Sidechain Chi_4 dihedral restraints: 32 0 0 89.157 89.157 23.134 1.000
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
23 Distance restraints 3 (SDCH-MNCH) : 3468 0 1 0.381 0.381 86.386 1.000
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000
25 Phi/Psi pair of dihedral restraints: 333 16 25 26.569 36.403 33.492 1.000
26 Distance restraints 4 (SDCH-SDCH) : 1106 0 2 0.732 0.732 96.142 1.000
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000
# Heavy relative violation of each residue is written to: TvLDH.V99990003
# The profile is NOT normalized by the number of restraints.
# The profiles are smoothed over a window of residues: 1
# The sum of all numbers in the file: 30511.8047
List of the violated restraints:
A restraint is violated when the relative difference
from the best value (RVIOL) is larger than CUTOFF.
ICSR ... index of a restraint in the current set.
RESNO ... residue numbers of the first two atoms.
ATM ... IUPAC atom names of the first two atoms.
FEAT ... the value of the feature in the model.
restr ... the mean of the basis restraint with the smallest
difference from the model (local minimum).
viol ... difference from the local minimum.
rviol ... relative difference from the local minimum.
RESTR ... the best value (global minimum).
VIOL ... difference from the best value.
RVIOL ... relative difference from the best value.
-------------------------------------------------------------------------------------------------
Feature 25 : Phi/Psi pair of dihedral restraints
List of the RVIOL violations larger than : 6.5000
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL
1 9161 1M 2S C N 7 9 -73.62 -72.40 13.61 0.76 56.90 -176.09 11.01
1 2S 2S N CA 9 10 165.96 152.40 36.40
2 9189 29L 30Y C N 209 211 -116.34 -63.50 81.29 11.23 -63.50 81.29 11.23
2 30Y 30Y N CA 211 212 18.37 -43.40 -43.40
3 9252 92K 93P C N 696 698 -63.35 -58.70 26.39 1.83 -64.50 151.73 11.26
3 93P 93P N CA 698 699 -4.52 -30.50 147.20
4 9253 93P 94G C N 703 705 -71.34 -62.40 35.33 4.92 82.20 154.32 10.88
4 94G 94G N CA 705 706 -7.02 -41.20 8.50
5 9255 95Q 96V C N 716 718 -95.25 -125.40 67.82 2.46 -62.40 129.20 14.74
5 96V 96V N CA 718 719 82.55 143.30 -42.40
6 9256 96V 97R C N 723 725 176.08 -125.20 123.50 4.45 -63.00 139.55 25.44
6 97R 97R N CA 725 726 -110.76 140.60 -41.10
7 9314 154L 155S C N 1172 1174 -134.86 -64.10 89.71 8.05 -64.10 89.71 8.05
7 155S 155S N CA 1174 1175 20.14 -35.00 -35.00
8 9374 214H 215D C N 1642 1644 -90.86 -63.30 77.84 8.37 -63.30 77.84 8.37
8 215D 215D N CA 1644 1645 32.80 -40.00 -40.00
9 9378 218F 219D C N 1680 1682 -112.41 -63.30 64.16 10.81 -63.30 64.16 10.81
9 219D 219D N CA 1682 1683 -81.28 -40.00 -40.00
10 9386 226G 227H C N 1747 1749 -104.47 -63.20 74.51 7.96 -63.20 74.51 7.96
10 227H 227H N CA 1749 1750 19.74 -42.30 -42.30
11 9400 240S 241A C N 1869 1871 -92.90 -62.50 33.56 6.82 -62.50 33.56 6.82
11 241A 241A N CA 1871 1872 -55.10 -40.90 -40.90
12 9432 272P 273E C N 2098 2100 125.45 -63.60 170.96 27.08 -63.60 170.96 27.08
12 273E 273E N CA 2100 2101 -39.25 -40.30 -40.30
13 9433 273E 274G C N 2107 2109 109.25 78.70 86.32 1.37 82.20 108.10 6.56
13 274G 274G N CA 2109 2110 113.16 -166.10 8.50
14 9452 292D 293K C N 2248 2250 59.26 56.60 33.28 2.18 -62.90 130.61 22.73
14 293K 293K N CA 2250 2251 5.43 38.60 -40.80
15 9453 293K 294E C N 2257 2259 -130.75 -63.60 89.48 10.87 -63.60 89.48 10.87
15 294E 294E N CA 2259 2260 18.84 -40.30 -40.30
16 9493 333Q 334G C N 2595 2597 -95.55 -80.20 32.45 0.76 82.20 -116.92 18.75
16 334G 334G N CA 2597 2598 -157.31 174.10 8.50
report______> Distribution of short non-bonded contacts:
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50
FREQUENCY: 0 0 0 0 0 9 26 109 153 248 253 337 391 399 436
<< end of ENERGY.
>> ENERGY; Differences between the model's features and restraints:
ID1, ID2 : 9999 4
Number of all residues in MODEL : 335
Number of all, selected real atoms : 2605 2605
Number of all, selected pseudo atoms : 0 0
Number of all static, selected restraints : 29435 29435
COVALENT_CYS : F
NONBONDED_SEL_ATOMS : 1
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 5557
Dynamic pairs routine : 2, NATM x NATM cell sorting
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390
LENNARD_JONES_SWITCH : 6.500 7.500
COULOMB_JONES_SWITCH : 6.500 7.500
RESIDUE_SPAN_RANGE : 0 500
NLOGN_USE : 15
CONTACT_SHELL : 4.000
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F
SCHEDULE_STEP, N_SCHEDULE : 12 12
SPHERE_STDV : 0.050
RADII_FACTOR : 0.820
Current energy : 1721.4418
Symmetry term within energy : 0.0000
Summary of the restraint violations:
NUM ... number of restraints.
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i].
RVIOL ... relative difference from the best value.
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i].
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB).
RMS_2 ... RMS(feature, best_value, NUMB).
MOL.PDF ... scaled contribution to -Ln(Molecular pdf).
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i
------------------------------------------------------------------------------------------------------
1 Bond length potential : 2671 0 0 0.005 0.005 16.687 1.000
2 Bond angle potential : 3625 0 5 1.981 1.981 280.55 1.000
3 Stereochemical cosine torsion poten: 1743 0 43 47.027 47.027 581.96 1.000
4 Stereochemical improper torsion pot: 1121 0 0 1.252 1.252 42.423 1.000
5 Soft-sphere overlap restraints : 5557 0 0 0.002 0.002 3.5882 1.000
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000
9 Distance restraints 1 (CA-CA) : 7251 0 0 0.129 0.129 83.559 1.000
10 Distance restraints 2 (N-O) : 7174 0 3 0.230 0.230 230.40 1.000
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
13 Mainchain Omega dihedral restraints: 334 0 0 4.152 4.152 67.084 1.000
14 Sidechain Chi_1 dihedral restraints: 279 0 1 74.948 74.948 63.096 1.000
15 Sidechain Chi_2 dihedral restraints: 214 0 1 73.869 73.869 61.655 1.000
16 Sidechain Chi_3 dihedral restraints: 84 0 0 70.724 70.724 47.234 1.000
17 Sidechain Chi_4 dihedral restraints: 32 0 0 86.560 86.560 23.213 1.000
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
23 Distance restraints 3 (SDCH-MNCH) : 3468 0 0 0.375 0.375 87.740 1.000
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000
25 Phi/Psi pair of dihedral restraints: 333 17 28 27.443 38.160 42.229 1.000
26 Distance restraints 4 (SDCH-SDCH) : 1106 0 0 0.717 0.717 90.026 1.000
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000
# Heavy relative violation of each residue is written to: TvLDH.V99990004
# The profile is NOT normalized by the number of restraints.
# The profiles are smoothed over a window of residues: 1
# The sum of all numbers in the file: 30345.8398
List of the violated restraints:
A restraint is violated when the relative difference
from the best value (RVIOL) is larger than CUTOFF.
ICSR ... index of a restraint in the current set.
RESNO ... residue numbers of the first two atoms.
ATM ... IUPAC atom names of the first two atoms.
FEAT ... the value of the feature in the model.
restr ... the mean of the basis restraint with the smallest
difference from the model (local minimum).
viol ... difference from the local minimum.
rviol ... relative difference from the local minimum.
RESTR ... the best value (global minimum).
VIOL ... difference from the best value.
RVIOL ... relative difference from the best value.
-------------------------------------------------------------------------------------------------
Feature 25 : Phi/Psi pair of dihedral restraints
List of the RVIOL violations larger than : 6.5000
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL
1 9161 1M 2S C N 7 9 -67.34 -72.40 14.03 0.67 56.90 161.33 10.89
1 2S 2S N CA 9 10 139.32 152.40 36.40
2 9189 29L 30Y C N 209 211 -114.79 -63.50 78.30 10.82 -63.50 78.30 10.82
2 30Y 30Y N CA 211 212 15.77 -43.40 -43.40
3 9252 92K 93P C N 696 698 -62.55 -58.70 24.95 1.77 -64.50 153.06 11.32
3 93P 93P N CA 698 699 -5.85 -30.50 147.20
4 9253 93P 94G C N 703 705 -71.23 -62.40 34.62 4.82 82.20 154.29 10.90
4 94G 94G N CA 705 706 -7.73 -41.20 8.50
5 9255 95Q 96V C N 716 718 -97.41 -125.40 62.06 2.24 -62.40 134.94 15.37
5 96V 96V N CA 718 719 87.92 143.30 -42.40
6 9256 96V 97R C N 723 725 171.02 -125.20 126.51 4.46 -63.00 143.66 26.18
6 97R 97R N CA 725 726 -110.15 140.60 -41.10
7 9260 100L 101I C N 755 757 0.15 -97.30 110.31 7.13 -120.60 132.60 7.12
7 101I 101I N CA 757 758 75.51 127.20 130.30
8 9314 154L 155S C N 1172 1174 -133.79 -64.10 88.02 7.93 -64.10 88.02 7.93
8 155S 155S N CA 1174 1175 18.76 -35.00 -35.00
9 9374 214H 215D C N 1642 1644 -75.41 -63.30 70.61 8.05 -63.30 70.61 8.05
9 215D 215D N CA 1644 1645 29.56 -40.00 -40.00
10 9378 218F 219D C N 1680 1682 -116.93 -63.30 69.24 11.69 -63.30 69.24 11.69
10 219D 219D N CA 1682 1683 -83.80 -40.00 -40.00
11 9386 226G 227H C N 1747 1749 -109.10 -63.20 77.67 8.36 -63.20 77.67 8.36
11 227H 227H N CA 1749 1750 20.36 -42.30 -42.30
12 9400 240S 241A C N 1869 1871 -92.48 -62.50 33.70 6.85 -62.50 33.70 6.85
12 241A 241A N CA 1871 1872 -56.29 -40.90 -40.90
13 9432 272P 273E C N 2098 2100 122.21 -63.60 175.07 26.93 -63.60 175.07 26.93
13 273E 273E N CA 2100 2101 -22.77 -40.30 -40.30
14 9452 292D 293K C N 2248 2250 52.50 56.60 12.88 1.24 -62.90 133.53 23.32
14 293K 293K N CA 2250 2251 26.39 38.60 -40.80
15 9453 293K 294E C N 2257 2259 124.50 -117.80 122.93 3.77 -63.60 -133.54 38.70
15 294E 294E N CA 2259 2260 172.27 136.80 -40.30
16 9454 294E 295G C N 2266 2268 -55.85 -62.40 31.93 5.11 82.20 139.28 9.96
16 295G 295G N CA 2268 2269 -9.95 -41.20 8.50
17 9493 333Q 334G C N 2595 2597 71.86 78.70 13.78 0.21 82.20 162.97 8.43
17 334G 334G N CA 2597 2598 -154.14 -166.10 8.50
report______> Distribution of short non-bonded contacts:
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50
FREQUENCY: 0 0 0 0 0 15 37 128 175 266 254 308 403 396 432
<< end of ENERGY.
>> ENERGY; Differences between the model's features and restraints:
ID1, ID2 : 9999 5
Number of all residues in MODEL : 335
Number of all, selected real atoms : 2605 2605
Number of all, selected pseudo atoms : 0 0
Number of all static, selected restraints : 29435 29435
COVALENT_CYS : F
NONBONDED_SEL_ATOMS : 1
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 5524
Dynamic pairs routine : 2, NATM x NATM cell sorting
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390
LENNARD_JONES_SWITCH : 6.500 7.500
COULOMB_JONES_SWITCH : 6.500 7.500
RESIDUE_SPAN_RANGE : 0 500
NLOGN_USE : 15
CONTACT_SHELL : 4.000
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F
SCHEDULE_STEP, N_SCHEDULE : 12 12
SPHERE_STDV : 0.050
RADII_FACTOR : 0.820
Current energy : 1951.5554
Symmetry term within energy : 0.0000
Summary of the restraint violations:
NUM ... number of restraints.
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i].
RVIOL ... relative difference from the best value.
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i].
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB).
RMS_2 ... RMS(feature, best_value, NUMB).
MOL.PDF ... scaled contribution to -Ln(Molecular pdf).
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i
------------------------------------------------------------------------------------------------------
1 Bond length potential : 2671 0 0 0.006 0.006 24.056 1.000
2 Bond angle potential : 3625 0 8 2.235 2.235 349.88 1.000
3 Stereochemical cosine torsion poten: 1743 0 43 46.566 46.566 576.99 1.000
4 Stereochemical improper torsion pot: 1121 0 0 1.424 1.424 52.236 1.000
5 Soft-sphere overlap restraints : 5524 0 0 0.003 0.003 4.6419 1.000
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000
9 Distance restraints 1 (CA-CA) : 7251 0 0 0.162 0.162 128.67 1.000
10 Distance restraints 2 (N-O) : 7174 0 5 0.241 0.241 244.43 1.000
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000
13 Mainchain Omega dihedral restraints: 334 0 5 4.826 4.826 90.918 1.000
14 Sidechain Chi_1 dihedral restraints: 279 0 4 70.720 70.720 69.138 1.000
15 Sidechain Chi_2 dihedral restraints: 214 0 2 73.038 73.038 87.018 1.000
16 Sidechain Chi_3 dihedral restraints: 84 0 1 78.164 78.164 60.917 1.000
17 Sidechain Chi_4 dihedral restraints: 32 0 1 90.376 90.376 22.810 1.000
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
23 Distance restraints 3 (SDCH-MNCH) : 3468 0 0 0.396 0.396 92.261 1.000
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000
25 Phi/Psi pair of dihedral restraints: 333 17 29 25.556 37.830 43.002 1.000
26 Distance restraints 4 (SDCH-SDCH) : 1106 0 1 0.782 0.782 104.59 1.000
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000
# Heavy relative violation of each residue is written to: TvLDH.V99990005
# The profile is NOT normalized by the number of restraints.
# The profiles are smoothed over a window of residues: 1
# The sum of all numbers in the file: 32264.5195
List of the violated restraints:
A restraint is violated when the relative difference
from the best value (RVIOL) is larger than CUTOFF.
ICSR ... index of a restraint in the current set.
RESNO ... residue numbers of the first two atoms.
ATM ... IUPAC atom names of the first two atoms.
FEAT ... the value of the feature in the model.
restr ... the mean of the basis restraint with the smallest
difference from the model (local minimum).
viol ... difference from the local minimum.
rviol ... relative difference from the local minimum.
RESTR ... the best value (global minimum).
VIOL ... difference from the best value.
RVIOL ... relative difference from the best value.
-------------------------------------------------------------------------------------------------
Feature 25 : Phi/Psi pair of dihedral restraints
List of the RVIOL violations larger than : 6.5000
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL
1 9161 1M 2S C N 7 9 -127.58 -136.60 18.60 0.71 56.90 -158.71 25.54
1 2S 2S N CA 9 10 134.94 151.20 36.40
2 9189 29L 30Y C N 209 211 -112.53 -63.50 73.21 10.13 -63.50 73.21 10.13
2 30Y 30Y N CA 211 212 10.97 -43.40 -43.40
3 9255 95Q 96V C N 716 718 -100.21 -125.40 75.37 3.02 -62.40 120.74 13.54
3 96V 96V N CA 718 719 72.27 143.30 -42.40
4 9256 96V 97R C N 723 725 -172.38 -63.00 123.55 22.50 -63.00 123.55 22.50
4 97R 97R N CA 725 726 -98.55 -41.10 -41.10
5 9260 100L 101I C N 755 757 -4.86 -97.30 100.54 5.98 -120.60 123.35 6.97
5 101I 101I N CA 757 758 87.65 127.20 130.30
6 9314 154L 155S C N 1172 1174 -135.74 -64.10 87.73 8.17 -64.10 87.73 8.17
6 155S 155S N CA 1174 1175 15.64 -35.00 -35.00
7 9374 214H 215D C N 1642 1644 -75.70 -63.30 74.80 8.55 -63.30 74.80 8.55
7 215D 215D N CA 1644 1645 33.76 -40.00 -40.00
8 9378 218F 219D C N 1680 1682 -112.08 -63.30 71.99 11.88 -63.30 71.99 11.88
8 219D 219D N CA 1682 1683 -92.95 -40.00 -40.00
9 9386 226G 227H C N 1747 1749 -104.73 -63.20 74.26 7.94 -63.20 74.26 7.94
9 227H 227H N CA 1749 1750 19.25 -42.30 -42.30
10 9400 240S 241A C N 1869 1871 -92.17 -62.50 32.82 6.67 -62.50 32.82 6.67
10 241A 241A N CA 1871 1872 -54.93 -40.90 -40.90
11 9420 260A 261P C N 2016 2018 -62.85 -58.70 4.37 0.61 -64.50 179.09 13.28
11 261P 261P N CA 2018 2019 -31.88 -30.50 147.20
12 9421 261P 262G C N 2023 2025 -72.66 -62.40 16.08 2.22 82.20 159.30 11.82
12 262G 262G N CA 2025 2026 -28.82 -41.20 8.50
13 9432 272P 273E C N 2098 2100 34.51 -63.60 108.23 18.56 -63.60 108.23 18.56
13 273E 273E N CA 2100 2101 5.39 -40.30 -40.30
14 9433 273E 274G C N 2107 2109 -77.27 -62.40 15.34 2.86 82.20 168.20 12.77
14 274G 274G N CA 2109 2110 -44.96 -41.20 8.50
15 9453 293K 294E C N 2257 2259 -138.99 -117.80 48.84 1.95 -63.60 158.04 25.26
15 294E 294E N CA 2259 2260 -179.20 136.80 -40.30
16 9454 294E 295G C N 2266 2268 -53.80 -62.40 32.54 5.31 82.20 137.23 9.81
16 295G 295G N CA 2268 2269 -9.82 -41.20 8.50
17 9493 333Q 334G C N 2595 2597 174.34 -167.20 20.16 0.60 82.20 -177.12 12.98
17 334G 334G N CA 2597 2598 166.48 174.60 8.50
report______> Distribution of short non-bonded contacts:
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50
FREQUENCY: 0 0 0 0 0 9 30 105 167 233 268 300 361 418 436
<< end of ENERGY.
Dynamically allocated memory at finish [B,kB,MB]: 18081819 17658.027 17.244
Starting time : 2004/09/15 18:02:55.860
Closing time : 2004/09/15 18:13:11.096
Total CPU time [seconds] : 612.13