MODELLER 6a, Apr 22, 2000 PROTEIN STRUCTURE MODELLING BY SATISFACTION OF SPATIAL RESTRAINTS Copyright(c) 1989-2000 Andrej Sali All Rights Reserved Written by A. Sali with help from R. Sanchez, A. Badretdinov, A. Fiser, F. Melo, J.P. Overington, E. Feyfant, and M. Marti-Renom 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 oboe 2.2.14-5.0.14 i686 Date and time of compilation : 2000/04/29 20:19:04 Job starting time (YY/MM/DD HH:MM:SS): 2000/12/06 19:00:30.732 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: 37765 34756 >> ENERGY; Differences between the model's features and restraints: ID1, ID2 : 9999 1 Number of all residues in MODEL : 419 Number of all, selected real atoms : 3296 3296 Number of all, selected pseudo atoms : 0 0 Number of all static, selected restraints : 34756 34756 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7791 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 : 2226.1250 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 : 3362 0 0 0.005 0.005 21.64679 1.000 2 Bond angle potential : 4555 0 8 2.047 2.047 367.3167 1.000 3 Stereochemical cosine torsion poten: 2082 0 80 48.324 48.324 728.5007 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.356 1.356 50.54764 1.000 5 Soft-sphere overlap restraints : 7791 0 0 0.004 0.004 12.06910 1.000 6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000000 1.000 7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000000 1.000 8 H-bonding potential : 0 0 0 0.000 0.000 0.0000000 1.000 9 Distance restraints 1 (CA-CA) : 8779 0 1 0.206 0.206 152.5082 1.000 10 Distance restraints 2 (N-O) : 8581 1 18 0.303 0.303 319.7090 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 4 9.683 9.683 84.70251 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 3 74.894 74.894 98.08581 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 70.527 70.527 92.02216 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 2 70.555 70.555 81.43992 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 103.757 103.757 39.68403 1.000 18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000000 1.000 20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000000 1.000 21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 23 Distance restraints 3 (SDCH-MNCH) : 3544 0 0 0.338 0.338 53.73297 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 39 46 29.459 55.259 44.24610 1.000 26 Distance restraints 4 (SDCH-SDCH) : 888 0 2 0.815 0.815 79.91260 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990001 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 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 10 : Distance restraints 2 (N-O) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 22118 26E 22P N O 198 176 5.63 3.43 2.20 5.11 3.43 2.20 5.11 ------------------------------------------------------------------------------------------------- Feature 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 -0.07 -179.18 179.11 41.62 -179.18 179.11 41.62 ------------------------------------------------------------------------------------------------- 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 11338 12K 13P C N 94 96 -71.92 -58.70 16.55 2.30 -64.50 172.51 12.49 1 13P 13P N CA 96 97 -40.46 -30.50 147.20 2 11339 13P 14A C N 101 103 -111.70 -134.00 46.03 1.88 -62.50 155.61 23.63 2 14A 14A N CA 103 104 106.72 147.00 -40.90 3 11347 21A 22P C N 168 170 -65.76 -64.50 9.80 0.67 -58.70 172.73 14.85 3 22P 22P N CA 170 171 156.92 147.20 -30.50 4 11348 22P 23G C N 175 177 91.95 82.20 64.91 2.66 -62.40 155.03 27.07 4 23G 23G N CA 177 178 -55.67 8.50 -41.20 5 11358 32I 33E C N 251 253 57.12 54.60 14.34 0.91 -63.60 138.84 23.89 5 33E 33E N CA 253 254 28.28 42.40 -40.30 6 11361 35L 36R C N 279 281 -146.12 -125.20 42.83 2.37 -63.00 166.55 18.85 6 36R 36R N CA 281 282 103.22 140.60 -41.10 7 11362 36R 37E C N 290 292 -133.86 -117.80 26.20 1.42 -63.60 171.46 20.00 7 37E 37E N CA 292 293 116.10 136.80 -40.30 8 11363 37E 38A C N 299 301 66.62 -68.20 143.22 13.54 -62.50 -179.96 27.92 8 38A 38A N CA 301 302 -166.37 145.30 -40.90 9 11364 38A 39T C N 304 306 -58.98 -78.10 32.05 1.08 -63.20 166.24 21.59 9 39T 39T N CA 306 307 124.08 149.80 -42.10 10 11365 39T 40P C N 311 313 -43.83 -58.70 39.69 2.36 -64.50 146.96 12.08 10 40P 40P N CA 313 314 -67.30 -30.50 147.20 11 11370 44W 45D C N 363 365 -116.05 -63.30 62.90 7.81 -63.30 62.90 7.81 11 45D 45D N CA 365 366 -5.74 -40.00 -40.00 12 11386 60A 61V C N 496 498 -115.98 -62.40 80.99 9.15 -62.40 80.99 9.15 12 61V 61V N CA 498 499 18.33 -42.40 -42.40 13 11404 78A 79E C N 651 653 50.05 54.60 4.81 0.46 -63.60 141.48 24.29 13 79E 79E N CA 653 654 43.97 42.40 -40.30 14 11407 81S 82S C N 678 680 -111.41 -136.60 25.85 0.89 -64.10 -174.29 16.70 14 82S 82S N CA 680 681 145.41 151.20 -35.00 15 11413 87L 88S C N 721 723 -46.16 -72.40 50.85 2.33 -64.10 144.96 11.66 15 88S 88S N CA 723 724 108.84 152.40 -35.00 16 11418 92K 93Y C N 761 763 -109.33 -98.40 54.22 5.61 -63.50 127.24 18.13 16 93Y 93Y N CA 763 764 75.30 128.40 -43.40 17 11463 137R 138S C N 1124 1126 128.59 -136.60 129.10 4.10 -64.10 -171.80 24.96 17 138S 138S N CA 1126 1127 -121.18 151.20 -35.00 18 11464 138S 139G C N 1130 1132 162.06 82.20 86.38 6.65 -62.40 158.74 24.02 18 139G 139G N CA 1132 1133 41.43 8.50 -41.20 19 11466 140Q 141E C N 1143 1145 89.20 54.60 148.69 14.20 -63.60 -157.63 24.64 19 141E 141E N CA 1145 1146 -172.99 42.40 -40.30 20 11474 148D 149Y C N 1213 1215 -97.33 -63.50 36.06 6.70 -63.50 36.06 6.70 20 149Y 149Y N CA 1215 1216 -55.90 -43.40 -43.40 21 11493 167E 168C C N 1354 1356 166.92 57.40 126.64 10.40 57.40 126.64 10.40 21 168C 168C N CA 1356 1357 -27.57 36.00 36.00 22 11494 168C 169D C N 1360 1362 -60.93 -63.30 19.76 2.30 -70.90 150.42 7.91 22 169D 169D N CA 1362 1363 -59.61 -40.00 150.30 23 11500 174R 175F C N 1419 1421 -66.09 -124.20 95.21 5.28 -63.20 97.02 13.67 23 175F 175F N CA 1421 1422 -141.28 143.30 -44.30 24 11501 175F 176G C N 1430 1432 171.14 -167.20 70.04 2.88 82.20 133.45 10.12 24 176G 176G N CA 1432 1433 107.99 174.60 8.50 25 11502 176G 177S C N 1434 1436 -150.90 -136.60 19.56 0.62 -64.10 -177.58 19.46 25 177S 177S N CA 1436 1437 164.54 151.20 -35.00 26 11503 177S 178A C N 1440 1442 85.48 -134.00 141.17 4.18 -62.50 -143.04 33.31 26 178A 178A N CA 1442 1443 160.44 147.00 -40.90 27 11504 178A 179T C N 1445 1447 -116.15 -124.80 8.66 0.45 -63.20 -177.36 26.94 27 179T 179T N CA 1447 1448 143.10 143.50 -42.10 28 11505 179T 180A C N 1452 1454 127.35 -134.00 118.65 2.89 -62.50 -159.44 40.76 28 180A 180A N CA 1454 1455 -147.07 147.00 -40.90 29 11506 180A 181R C N 1457 1459 -56.65 -72.10 16.54 1.14 -63.00 177.22 24.37 29 181R 181R N CA 1459 1460 136.01 141.90 -41.10 30 11507 181R 182A C N 1468 1470 -69.39 -68.20 1.44 0.14 -62.50 174.76 28.98 30 182A 182A N CA 1470 1471 144.48 145.30 -40.90 31 11508 182A 183L C N 1473 1475 -122.44 -108.50 21.71 0.99 -63.50 179.59 28.58 31 183L 183L N CA 1475 1476 149.15 132.50 -41.20 32 11509 183L 184G C N 1481 1483 83.88 78.70 53.67 1.32 -62.40 -129.36 31.86 32 184G 184G N CA 1483 1484 140.48 -166.10 -41.20 33 11562 236G 237S C N 1880 1882 89.76 -136.60 145.03 4.56 -64.10 -166.42 17.51 33 237S 237S N CA 1882 1883 -152.48 151.20 -35.00 34 11660 334L 335R C N 2630 2632 -109.68 -63.00 92.34 10.45 -63.00 92.34 10.45 34 335R 335R N CA 2632 2633 38.58 -41.10 -41.10 35 11679 353S 354A C N 2786 2788 75.84 55.40 32.48 1.46 -62.50 148.45 30.07 35 354A 354A N CA 2788 2789 12.95 38.20 -40.90 36 11688 362P 363H C N 2848 2850 -101.41 -63.20 86.04 9.16 -63.20 86.04 9.16 36 363H 363H N CA 2850 2851 34.78 -42.30 -42.30 37 11721 395P 396V C N 3106 3108 -76.92 -125.40 90.69 5.21 -62.40 98.73 13.37 37 396V 396V N CA 3108 3109 -140.06 143.30 -42.40 38 11722 396V 397F C N 3113 3115 -51.01 -71.40 20.42 1.35 -63.20 176.38 23.68 38 397F 397F N CA 3115 3116 139.74 140.70 -44.30 39 11733 407E 408S C N 3209 3211 -79.78 -72.40 7.39 0.54 -64.10 173.74 13.58 39 408S 408S N CA 3211 3212 151.96 152.40 -35.00 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 31 45 242 314 399 312 456 547 593 581 << end of ENERGY. >> ENERGY; Differences between the model's features and restraints: ID1, ID2 : 9999 2 Number of all residues in MODEL : 419 Number of all, selected real atoms : 3296 3296 Number of all, selected pseudo atoms : 0 0 Number of all static, selected restraints : 34756 34756 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7758 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 : 2343.9160 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 : 3362 0 0 0.005 0.005 21.45899 1.000 2 Bond angle potential : 4555 0 7 2.047 2.047 366.6917 1.000 3 Stereochemical cosine torsion poten: 2082 0 84 49.191 49.191 754.0295 1.000 4 Stereochemical improper torsion pot: 1327 0 1 1.316 1.316 47.81293 1.000 5 Soft-sphere overlap restraints : 7758 0 0 0.003 0.003 10.94193 1.000 6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000000 1.000 7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000000 1.000 8 H-bonding potential : 0 0 0 0.000 0.000 0.0000000 1.000 9 Distance restraints 1 (CA-CA) : 8779 0 0 0.215 0.215 144.1898 1.000 10 Distance restraints 2 (N-O) : 8581 0 12 0.337 0.337 332.7702 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 3 9.641 9.641 80.21955 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 5 78.041 78.041 103.7126 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 4 74.154 74.154 109.4994 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 68.652 68.652 79.19435 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 89.341 89.341 38.86465 1.000 18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000000 1.000 20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000000 1.000 21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 23 Distance restraints 3 (SDCH-MNCH) : 3544 0 0 0.426 0.426 59.23309 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 48 47 31.851 57.982 102.8403 1.000 26 Distance restraints 4 (SDCH-SDCH) : 888 0 1 0.870 0.870 92.45770 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990002 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 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 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 0.03 -179.18 179.22 41.65 -179.18 179.22 41.65 ------------------------------------------------------------------------------------------------- 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 11339 13P 14A C N 101 103 -42.02 -68.20 39.93 2.51 -62.50 157.39 26.85 1 14A 14A N CA 103 104 115.16 145.30 -40.90 2 11340 14A 15F C N 106 108 -81.12 -71.40 82.11 6.86 -63.20 105.01 13.42 2 15F 15F N CA 108 109 59.17 140.70 -44.30 3 11344 18K 19P C N 145 147 -74.26 -64.50 25.94 1.54 -58.70 159.03 14.42 3 19P 19P N CA 147 148 171.23 147.20 -30.50 4 11345 19P 20F C N 152 154 78.27 -63.20 142.71 21.86 -63.20 142.71 21.86 4 20F 20F N CA 154 155 -63.12 -44.30 -44.30 5 11358 32I 33E C N 251 253 50.21 54.60 4.39 0.51 -63.60 140.77 24.18 5 33E 33E N CA 253 254 42.53 42.40 -40.30 6 11362 36R 37E C N 290 292 -50.77 -69.30 28.21 2.59 -63.60 156.46 20.18 6 37E 37E N CA 292 293 163.77 142.50 -40.30 7 11363 37E 38A C N 299 301 -76.93 -68.20 68.03 5.79 -62.50 119.60 18.94 7 38A 38A N CA 301 302 77.83 145.30 -40.90 8 11364 38A 39T C N 304 306 -177.68 -124.80 74.50 4.47 -63.20 175.58 18.87 8 39T 39T N CA 306 307 91.02 143.50 -42.10 9 11386 60A 61V C N 496 498 -116.80 -62.40 73.78 8.64 -62.40 73.78 8.64 9 61V 61V N CA 498 499 7.44 -42.40 -42.40 10 11404 78A 79E C N 651 653 60.48 54.60 9.80 0.53 -63.60 144.91 24.94 10 79E 79E N CA 653 654 34.56 42.40 -40.30 11 11406 80Y 81S C N 672 674 98.33 -64.10 168.60 19.53 -64.10 168.60 19.53 11 81S 81S N CA 674 675 -80.22 -35.00 -35.00 12 11407 81S 82S C N 678 680 55.15 56.90 2.19 0.16 -64.10 139.68 18.33 12 82S 82S N CA 680 681 37.71 36.40 -35.00 13 11408 82S 83A C N 684 686 86.80 -134.00 167.38 4.08 -62.50 168.99 28.33 13 83A 83A N CA 686 687 -120.06 147.00 -40.90 14 11413 87L 88S C N 721 723 -88.75 -72.40 72.00 3.70 -64.10 105.40 9.32 14 88S 88S N CA 723 724 -137.48 152.40 -35.00 15 11414 88S 89D C N 727 729 -45.69 -70.90 36.45 1.44 -63.30 164.91 21.46 15 89D 89D N CA 729 730 123.97 150.30 -40.00 16 11415 89D 90M C N 735 737 83.42 -63.40 147.02 26.74 -63.40 147.02 26.74 16 90M 90M N CA 737 738 -48.18 -40.50 -40.50 17 11416 90M 91K C N 743 745 -123.22 -118.00 15.35 0.66 -62.90 176.30 26.50 17 91K 91K N CA 745 746 153.54 139.10 -40.80 18 11417 91K 92K C N 752 754 75.10 56.60 55.12 2.85 -62.90 140.71 24.04 18 92K 92K N CA 754 755 -13.32 38.60 -40.80 19 11418 92K 93Y C N 761 763 -125.21 -98.40 67.30 6.52 -63.50 126.19 17.55 19 93Y 93Y N CA 763 764 66.67 128.40 -43.40 20 11421 95L 96F C N 785 787 -91.58 -124.20 60.99 1.91 -63.20 139.00 17.49 20 96F 96F N CA 787 788 91.77 143.30 -44.30 21 11422 96F 97G C N 796 798 143.59 82.20 61.50 3.99 -62.40 160.74 26.49 21 97G 97G N CA 798 799 4.83 8.50 -41.20 22 11463 137R 138S C N 1124 1126 130.34 -136.60 141.34 4.73 -64.10 178.76 23.88 22 138S 138S N CA 1126 1127 -102.43 151.20 -35.00 23 11464 138S 139G C N 1130 1132 150.62 82.20 68.99 4.27 -62.40 152.53 25.30 23 139G 139G N CA 1132 1133 -0.42 8.50 -41.20 24 11466 140Q 141E C N 1143 1145 90.91 54.60 147.24 14.22 -63.60 -155.08 24.93 24 141E 141E N CA 1145 1146 -174.91 42.40 -40.30 25 11474 148D 149Y C N 1213 1215 -96.04 -63.50 36.73 6.92 -63.50 36.73 6.92 25 149Y 149Y N CA 1215 1216 -60.45 -43.40 -43.40 26 11493 167E 168C C N 1354 1356 172.66 -63.00 124.44 20.48 57.40 135.89 10.75 26 168C 168C N CA 1356 1357 -35.98 -41.10 36.00 27 11495 169D 170E C N 1368 1370 73.98 54.60 60.25 3.30 -63.60 139.95 23.23 27 170E 170E N CA 1370 1371 -14.64 42.40 -40.30 28 11501 175F 176G C N 1430 1432 63.94 78.70 39.20 0.61 82.20 139.49 7.68 28 176G 176G N CA 1432 1433 -129.79 -166.10 8.50 29 11502 176G 177S C N 1434 1436 -157.00 -136.60 73.42 3.24 -64.10 138.91 16.74 29 177S 177S N CA 1436 1437 -138.28 151.20 -35.00 30 11503 177S 178A C N 1440 1442 -159.90 -134.00 35.02 2.02 -62.50 -168.98 28.63 30 178A 178A N CA 1442 1443 123.42 147.00 -40.90 31 11504 178A 179T C N 1445 1447 178.99 -124.80 85.84 2.70 -63.20 160.86 27.43 31 179T 179T N CA 1447 1448 -151.63 143.50 -42.10 32 11505 179T 180A C N 1452 1454 -66.25 -68.20 28.69 2.38 -62.50 145.22 23.98 32 180A 180A N CA 1454 1455 173.93 145.30 -40.90 33 11506 180A 181R C N 1457 1459 -29.91 -72.10 55.32 3.59 -63.00 150.88 22.67 33 181R 181R N CA 1459 1460 106.11 141.90 -41.10 34 11507 181R 182A C N 1468 1470 -162.61 -134.00 41.48 1.28 -62.50 173.81 33.77 34 182A 182A N CA 1470 1471 177.02 147.00 -40.90 35 11508 182A 183L C N 1473 1475 -82.42 -70.70 24.22 1.51 -63.50 157.15 22.95 35 183L 183L N CA 1475 1476 162.79 141.60 -41.20 36 11509 183L 184G C N 1481 1483 106.07 78.70 75.02 1.17 -62.40 -124.00 43.78 36 184G 184G N CA 1483 1484 124.06 -166.10 -41.20 37 11546 220P 221L C N 1761 1763 -150.25 -108.50 75.84 3.56 -70.70 96.27 6.64 37 221L 221L N CA 1763 1764 -164.18 132.50 141.60 38 11560 234A 235D C N 1868 1870 -107.70 -96.50 11.27 0.46 -63.30 161.69 17.75 38 235D 235D N CA 1870 1871 115.47 114.20 -40.00 39 11561 235D 236G C N 1876 1878 127.64 82.20 60.34 2.04 -62.40 170.25 29.99 39 236G 236G N CA 1878 1879 -31.20 8.50 -41.20 40 11562 236G 237S C N 1880 1882 77.70 -136.60 156.29 4.96 -64.10 -176.00 16.13 40 237S 237S N CA 1882 1883 -152.25 151.20 -35.00 41 11629 303I 304G C N 2392 2394 -57.30 -62.40 7.40 1.37 82.20 146.38 11.07 41 304G 304G N CA 2394 2395 -35.84 -41.20 8.50 42 11660 334L 335R C N 2630 2632 -109.30 -63.00 90.60 10.25 -63.00 90.60 10.25 42 335R 335R N CA 2632 2633 36.77 -41.10 -41.10 43 11679 353S 354A C N 2786 2788 76.16 55.40 34.13 1.48 -62.50 148.09 29.97 43 354A 354A N CA 2788 2789 11.10 38.20 -40.90 44 11688 362P 363H C N 2848 2850 -101.00 -63.20 85.34 9.09 -63.20 85.34 9.09 44 363H 363H N CA 2850 2851 34.21 -42.30 -42.30 45 11722 396V 397F C N 3113 3115 -127.53 -124.20 3.47 0.11 -63.20 -176.90 29.66 45 397F 397F N CA 3115 3116 144.27 143.30 -44.30 46 11727 401P 402A C N 3157 3159 -64.18 -62.50 8.67 1.35 -134.00 -167.50 8.82 46 402A 402A N CA 3159 3160 -32.40 -40.90 147.00 47 11728 402A 403F C N 3162 3164 60.90 58.10 3.21 0.31 -124.20 -152.34 10.94 47 403F 403F N CA 3164 3165 31.35 32.90 143.30 48 11733 407E 408S C N 3209 3211 -79.99 -72.40 7.97 0.62 -64.10 175.76 13.74 48 408S 408S N CA 3211 3212 149.96 152.40 -35.00 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 29 44 209 295 411 363 415 538 613 576 << end of ENERGY. >> ENERGY; Differences between the model's features and restraints: ID1, ID2 : 9999 3 Number of all residues in MODEL : 419 Number of all, selected real atoms : 3296 3296 Number of all, selected pseudo atoms : 0 0 Number of all static, selected restraints : 34756 34756 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7922 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 : 2359.6462 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 : 3362 0 0 0.005 0.005 23.30077 1.000 2 Bond angle potential : 4555 0 7 2.031 2.031 361.6436 1.000 3 Stereochemical cosine torsion poten: 2082 0 80 48.750 48.750 735.6125 1.000 4 Stereochemical improper torsion pot: 1327 1 1 1.453 1.453 57.46145 1.000 5 Soft-sphere overlap restraints : 7922 0 0 0.004 0.004 15.47541 1.000 6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000000 1.000 7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000000 1.000 8 H-bonding potential : 0 0 0 0.000 0.000 0.0000000 1.000 9 Distance restraints 1 (CA-CA) : 8779 0 1 0.194 0.194 143.6862 1.000 10 Distance restraints 2 (N-O) : 8581 2 29 0.341 0.341 414.7809 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 4 9.747 9.747 87.89422 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 76.198 76.198 106.0059 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 72.316 72.316 85.98845 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 1 66.202 66.202 76.93681 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 94.032 94.032 33.42411 1.000 18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000000 1.000 20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000000 1.000 21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 23 Distance restraints 3 (SDCH-MNCH) : 3544 0 0 0.320 0.320 44.71772 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 49 49 30.217 59.094 95.35577 1.000 26 Distance restraints 4 (SDCH-SDCH) : 888 0 3 0.780 0.780 77.36257 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990003 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 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 10 : Distance restraints 2 (N-O) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 22118 26E 22P N O 198 176 5.69 3.43 2.25 5.23 3.43 2.25 5.23 ------------------------------------------------------------------------------------------------- Feature 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 0.62 -179.18 179.80 41.79 -179.18 179.80 41.79 ------------------------------------------------------------------------------------------------- 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 11339 13P 14A C N 101 103 39.12 55.40 37.96 1.37 -62.50 152.26 30.19 1 14A 14A N CA 103 104 72.50 38.20 -40.90 2 11340 14A 15F C N 106 108 -77.51 -63.20 91.18 11.73 -63.20 91.18 11.73 2 15F 15F N CA 108 109 45.75 -44.30 -44.30 3 11347 21A 22P C N 168 170 -65.78 -64.50 10.18 0.69 -58.70 172.35 14.82 3 22P 22P N CA 170 171 157.30 147.20 -30.50 4 11348 22P 23G C N 175 177 92.47 82.20 65.91 2.68 -62.40 155.63 27.13 4 23G 23G N CA 177 178 -56.60 8.50 -41.20 5 11358 32I 33E C N 251 253 52.57 54.60 6.60 0.67 -63.60 139.05 23.92 5 33E 33E N CA 253 254 36.12 42.40 -40.30 6 11361 35L 36R C N 279 281 -36.19 -72.10 36.87 2.99 -63.00 170.76 21.38 6 36R 36R N CA 281 282 150.26 141.90 -41.10 7 11362 36R 37E C N 290 292 -55.55 -69.30 23.25 1.33 -63.60 164.25 22.34 7 37E 37E N CA 292 293 123.75 142.50 -40.30 8 11363 37E 38A C N 299 301 137.87 -134.00 97.20 2.21 -62.50 -153.43 41.69 8 38A 38A N CA 301 302 -172.01 147.00 -40.90 9 11364 38A 39T C N 304 306 -66.60 -78.10 48.85 1.75 -63.20 144.47 18.31 9 39T 39T N CA 306 307 102.33 149.80 -42.10 10 11365 39T 40P C N 311 313 -52.13 -58.70 22.19 1.38 -64.50 161.59 12.72 10 40P 40P N CA 313 314 -51.69 -30.50 147.20 11 11370 44W 45D C N 363 365 -113.05 -63.30 58.84 7.35 -63.30 58.84 7.35 11 45D 45D N CA 365 366 -8.57 -40.00 -40.00 12 11386 60A 61V C N 496 498 -117.52 -62.40 80.71 9.20 -62.40 80.71 9.20 12 61V 61V N CA 498 499 16.56 -42.40 -42.40 13 11404 78A 79E C N 651 653 59.81 54.60 23.36 1.41 -63.60 137.19 23.55 13 79E 79E N CA 653 654 19.62 42.40 -40.30 14 11407 81S 82S C N 678 680 -69.98 -72.40 21.88 1.20 -64.10 165.76 11.67 14 82S 82S N CA 680 681 130.66 152.40 -35.00 15 11413 87L 88S C N 721 723 -46.24 -72.40 48.59 2.22 -64.10 147.54 11.84 15 88S 88S N CA 723 724 111.46 152.40 -35.00 16 11417 91K 92K C N 752 754 -144.56 -118.00 97.97 5.02 -62.90 118.30 14.27 16 92K 92K N CA 754 755 44.80 139.10 -40.80 17 11418 92K 93Y C N 761 763 -125.73 -98.40 68.12 6.59 -63.50 125.86 17.49 17 93Y 93Y N CA 763 764 66.00 128.40 -43.40 18 11421 95L 96F C N 785 787 -90.12 -124.20 58.36 1.75 -63.20 142.79 18.10 18 96F 96F N CA 787 788 95.93 143.30 -44.30 19 11422 96F 97G C N 796 798 142.93 82.20 61.00 3.87 -62.40 160.80 26.62 19 97G 97G N CA 798 799 2.77 8.50 -41.20 20 11463 137R 138S C N 1124 1126 119.26 -136.60 138.68 4.36 -64.10 -165.16 25.95 20 138S 138S N CA 1126 1127 -117.22 151.20 -35.00 21 11464 138S 139G C N 1130 1132 159.11 82.20 86.58 6.73 -62.40 164.86 24.73 21 139G 139G N CA 1132 1133 48.25 8.50 -41.20 22 11466 140Q 141E C N 1143 1145 85.76 54.60 143.85 13.56 -63.60 -157.41 24.46 22 141E 141E N CA 1145 1146 -177.17 42.40 -40.30 23 11474 148D 149Y C N 1213 1215 -96.70 -63.50 35.80 6.67 -63.50 35.80 6.67 23 149Y 149Y N CA 1215 1216 -56.79 -43.40 -43.40 24 11493 167E 168C C N 1354 1356 -175.01 -63.00 112.32 18.27 57.40 144.92 12.33 24 168C 168C N CA 1356 1357 -32.73 -41.10 36.00 25 11494 168C 169D C N 1360 1362 -59.79 -63.30 17.34 1.95 -70.90 153.13 8.10 25 169D 169D N CA 1362 1363 -56.98 -40.00 150.30 26 11500 174R 175F C N 1419 1421 -96.10 -63.20 63.87 10.93 -63.20 63.87 10.93 26 175F 175F N CA 1421 1422 -99.05 -44.30 -44.30 27 11501 175F 176G C N 1430 1432 150.29 -167.20 42.62 0.74 82.20 -177.64 12.03 27 176G 176G N CA 1432 1433 177.67 174.60 8.50 28 11502 176G 177S C N 1434 1436 -138.54 -136.60 25.36 1.25 -64.10 166.13 17.37 28 177S 177S N CA 1436 1437 176.48 151.20 -35.00 29 11503 177S 178A C N 1440 1442 -93.12 -68.20 28.37 2.76 -62.50 175.34 27.40 29 178A 178A N CA 1442 1443 131.74 145.30 -40.90 30 11504 178A 179T C N 1445 1447 -163.75 -124.80 47.61 1.70 -63.20 178.10 29.15 30 179T 179T N CA 1447 1448 170.89 143.50 -42.10 31 11505 179T 180A C N 1452 1454 -83.78 -68.20 58.61 5.25 -62.50 131.44 20.60 31 180A 180A N CA 1454 1455 88.80 145.30 -40.90 32 11506 180A 181R C N 1457 1459 160.89 -125.20 81.21 2.50 -63.00 -161.39 35.39 32 181R 181R N CA 1459 1460 174.26 140.60 -41.10 33 11507 181R 182A C N 1468 1470 -81.04 -68.20 13.07 1.18 -62.50 177.18 29.98 33 182A 182A N CA 1470 1471 142.90 145.30 -40.90 34 11508 182A 183L C N 1473 1475 -133.96 -108.50 26.15 1.32 -63.50 -178.07 22.42 34 183L 183L N CA 1475 1476 126.54 132.50 -41.20 35 11509 183L 184G C N 1481 1483 74.87 78.70 29.50 1.00 -62.40 -153.59 28.73 35 184G 184G N CA 1483 1484 164.65 -166.10 -41.20 36 11510 184G 185V C N 1485 1487 -87.25 -125.40 46.38 1.22 -62.40 161.24 19.08 36 185V 185V N CA 1487 1488 116.92 143.30 -42.40 37 11511 185V 186G C N 1492 1494 139.34 82.20 81.61 2.53 -62.40 158.49 28.64 37 186G 186G N CA 1494 1495 -49.77 8.50 -41.20 38 11560 234A 235D C N 1868 1870 -110.81 -96.50 14.41 0.59 -63.30 162.99 17.80 38 235D 235D N CA 1870 1871 115.92 114.20 -40.00 39 11561 235D 236G C N 1876 1878 129.21 82.20 61.61 2.12 -62.40 168.68 29.72 39 236G 236G N CA 1878 1879 -31.32 8.50 -41.20 40 11562 236G 237S C N 1880 1882 78.74 -136.60 155.13 4.93 -64.10 -174.86 16.25 40 237S 237S N CA 1882 1883 -152.78 151.20 -35.00 41 11641 315Y 316C C N 2494 2496 48.97 -69.10 135.99 12.63 -117.90 -179.74 7.29 41 316C 316C N CA 2496 2497 -150.72 141.80 141.10 42 11642 316C 317G C N 2500 2502 -64.38 -62.40 8.64 1.21 82.20 152.29 11.42 42 317G 317G N CA 2502 2503 -32.79 -41.20 8.50 43 11647 321K 322K C N 2532 2534 -56.90 -62.90 29.86 3.59 -118.00 162.75 8.42 43 322K 322K N CA 2534 2535 -70.06 -40.80 139.10 44 11648 322K 323G C N 2541 2543 -61.49 -62.40 32.12 4.84 82.20 144.76 10.30 44 323G 323G N CA 2543 2544 -9.10 -41.20 8.50 45 11660 334L 335R C N 2630 2632 -106.86 -63.00 89.87 10.18 -63.00 89.87 10.18 45 335R 335R N CA 2632 2633 37.34 -41.10 -41.10 46 11679 353S 354A C N 2786 2788 75.75 55.40 32.45 1.46 -62.50 148.36 30.05 46 354A 354A N CA 2788 2789 12.93 38.20 -40.90 47 11688 362P 363H C N 2848 2850 -100.64 -63.20 85.39 9.10 -63.20 85.39 9.10 47 363H 363H N CA 2850 2851 34.44 -42.30 -42.30 48 11722 396V 397F C N 3113 3115 -114.04 -124.20 24.41 0.86 -63.20 173.04 20.92 48 397F 397F N CA 3115 3116 121.10 143.30 -44.30 49 11733 407E 408S C N 3209 3211 -79.39 -72.40 7.06 0.53 -64.10 174.28 13.60 49 408S 408S N CA 3211 3212 151.39 152.40 -35.00 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 1 27 46 265 332 399 367 451 550 587 612 << end of ENERGY. >> ENERGY; Differences between the model's features and restraints: ID1, ID2 : 9999 4 Number of all residues in MODEL : 419 Number of all, selected real atoms : 3296 3296 Number of all, selected pseudo atoms : 0 0 Number of all static, selected restraints : 34756 34756 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7784 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 : 2274.7690 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 : 3362 0 0 0.005 0.005 20.23567 1.000 2 Bond angle potential : 4555 3 14 2.427 2.427 426.9782 1.000 3 Stereochemical cosine torsion poten: 2082 0 69 48.057 48.057 725.7626 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.262 1.262 44.27739 1.000 5 Soft-sphere overlap restraints : 7784 0 0 0.003 0.003 9.884229 1.000 6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000000 1.000 7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000000 1.000 8 H-bonding potential : 0 0 0 0.000 0.000 0.0000000 1.000 9 Distance restraints 1 (CA-CA) : 8779 0 1 0.228 0.228 163.5965 1.000 10 Distance restraints 2 (N-O) : 8581 0 10 0.318 0.318 326.7404 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 6 9.695 9.695 82.70921 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 77.896 77.896 102.5160 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 77.154 77.154 101.8494 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 70.966 70.966 79.26018 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 83.229 83.229 33.08273 1.000 18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000000 1.000 20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000000 1.000 21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 23 Distance restraints 3 (SDCH-MNCH) : 3544 0 0 0.348 0.348 50.29202 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 39 44 29.022 54.448 43.80408 1.000 26 Distance restraints 4 (SDCH-SDCH) : 888 0 0 0.727 0.727 63.77892 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990004 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 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 2 : Bond angle potential List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 3692 30P 30P N CA 233 234 143.82 108.20 35.62 8.10 108.20 35.62 8.10 ------------------------------------------------------------------------------------------------- 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 11339 13P 14A C N 101 103 35.68 55.40 40.77 1.50 -62.50 151.05 29.84 1 14A 14A N CA 103 104 73.89 38.20 -40.90 2 11340 14A 15F C N 106 108 -78.88 -71.40 74.14 6.17 -63.20 112.34 14.57 2 15F 15F N CA 108 109 66.94 140.70 -44.30 3 11355 29F 30P C N 231 233 -56.83 -58.70 1.87 0.25 -64.50 177.72 12.86 3 30P 30P N CA 233 234 -30.36 -30.50 147.20 4 11358 32I 33E C N 251 253 59.60 -69.30 144.23 12.82 -63.60 166.84 20.15 4 33E 33E N CA 253 254 -152.80 142.50 -40.30 5 11359 33E 34R C N 260 262 -63.44 -63.00 7.54 0.99 57.30 140.36 17.35 5 34R 34R N CA 262 263 -33.57 -41.10 38.00 6 11361 35L 36R C N 279 281 -132.16 -63.00 100.47 17.91 -63.00 100.47 17.91 6 36R 36R N CA 281 282 -113.97 -41.10 -41.10 7 11364 38A 39T C N 304 306 -140.36 -124.80 16.63 0.71 -63.20 -174.64 28.82 7 39T 39T N CA 306 307 149.37 143.50 -42.10 8 11386 60A 61V C N 496 498 -116.77 -62.40 76.44 8.83 -62.40 76.44 8.83 8 61V 61V N CA 498 499 11.33 -42.40 -42.40 9 11403 77S 78A C N 646 648 -58.45 -62.50 7.59 1.46 -68.20 -179.96 14.17 9 78A 78A N CA 648 649 -34.47 -40.90 145.30 10 11407 81S 82S C N 678 680 -71.59 -72.40 23.84 1.37 -64.10 163.74 11.44 10 82S 82S N CA 680 681 128.57 152.40 -35.00 11 11413 87L 88S C N 721 723 -91.29 -72.40 76.35 3.88 -64.10 102.30 9.29 11 88S 88S N CA 723 724 -133.62 152.40 -35.00 12 11414 88S 89D C N 727 729 10.35 -63.30 114.35 12.54 -63.30 114.35 12.54 12 89D 89D N CA 729 730 -127.48 -40.00 -40.00 13 11416 90M 91K C N 743 745 -35.04 -70.20 93.93 7.54 -62.90 95.84 11.25 13 91K 91K N CA 745 746 -132.50 140.40 -40.80 14 11418 92K 93Y C N 761 763 -105.92 -98.40 45.20 4.71 -63.50 134.12 19.32 14 93Y 93Y N CA 763 764 83.83 128.40 -43.40 15 11421 95L 96F C N 785 787 -87.54 -124.20 60.61 1.78 -63.20 141.45 18.07 15 96F 96F N CA 787 788 95.04 143.30 -44.30 16 11422 96F 97G C N 796 798 142.77 82.20 60.74 3.90 -62.40 161.27 26.64 16 97G 97G N CA 798 799 3.91 8.50 -41.20 17 11463 137R 138S C N 1124 1126 109.61 -136.60 117.00 3.99 -64.10 -132.71 19.76 17 138S 138S N CA 1126 1127 178.41 151.20 -35.00 18 11466 140Q 141E C N 1143 1145 95.87 54.60 147.18 14.60 -63.60 -150.40 25.59 18 141E 141E N CA 1145 1146 -176.33 42.40 -40.30 19 11474 148D 149Y C N 1213 1215 -95.74 -63.50 36.15 6.80 -63.50 36.15 6.80 19 149Y 149Y N CA 1215 1216 -59.75 -43.40 -43.40 20 11493 167E 168C C N 1354 1356 172.26 -63.00 124.85 20.53 57.40 135.44 10.71 20 168C 168C N CA 1356 1357 -35.78 -41.10 36.00 21 11495 169D 170E C N 1368 1370 70.53 54.60 57.53 3.28 -63.60 136.90 22.79 21 170E 170E N CA 1370 1371 -12.88 42.40 -40.30 22 11501 175F 176G C N 1430 1432 92.56 78.70 38.04 0.60 82.20 150.32 7.82 22 176G 176G N CA 1432 1433 158.47 -166.10 8.50 23 11502 176G 177S C N 1434 1436 -70.52 -72.40 17.31 0.95 -64.10 170.31 11.97 23 177S 177S N CA 1436 1437 135.19 152.40 -35.00 24 11503 177S 178A C N 1440 1442 -114.54 -134.00 32.19 1.13 -62.50 170.40 25.92 24 178A 178A N CA 1442 1443 121.36 147.00 -40.90 25 11504 178A 179T C N 1445 1447 -168.35 -124.80 58.09 1.94 -63.20 171.88 28.52 25 179T 179T N CA 1447 1448 -178.07 143.50 -42.10 26 11505 179T 180A C N 1452 1454 -70.24 -68.20 4.50 0.30 -62.50 169.96 28.24 26 180A 180A N CA 1454 1455 149.32 145.30 -40.90 27 11506 180A 181R C N 1457 1459 61.45 57.30 10.21 0.49 -63.00 142.68 26.00 27 181R 181R N CA 1459 1460 28.67 38.00 -41.10 28 11507 181R 182A C N 1468 1470 -142.91 -134.00 8.94 0.27 -62.50 -170.66 35.34 28 182A 182A N CA 1470 1471 147.69 147.00 -40.90 29 11508 182A 183L C N 1473 1475 -160.71 -108.50 55.44 2.88 -63.50 -177.00 22.48 29 183L 183L N CA 1475 1476 113.85 132.50 -41.20 30 11510 184G 185V C N 1485 1487 -163.40 -62.40 101.01 16.09 -62.40 101.01 16.09 30 185V 185V N CA 1487 1488 -43.75 -42.40 -42.40 31 11560 234A 235D C N 1868 1870 -108.63 -96.50 12.23 0.50 -63.30 162.18 17.78 31 235D 235D N CA 1870 1871 115.72 114.20 -40.00 32 11561 235D 236G C N 1876 1878 128.68 82.20 61.35 2.09 -62.40 169.20 29.82 32 236G 236G N CA 1878 1879 -31.54 8.50 -41.20 33 11562 236G 237S C N 1880 1882 77.97 -136.60 155.86 4.96 -64.10 -175.48 16.16 33 237S 237S N CA 1882 1883 -152.74 151.20 -35.00 34 11660 334L 335R C N 2630 2632 -109.47 -63.00 92.88 10.51 -63.00 92.88 10.51 34 335R 335R N CA 2632 2633 39.32 -41.10 -41.10 35 11679 353S 354A C N 2786 2788 75.48 55.40 31.28 1.45 -62.50 148.58 30.11 35 354A 354A N CA 2788 2789 14.21 38.20 -40.90 36 11688 362P 363H C N 2848 2850 -100.57 -63.20 86.28 9.20 -63.20 86.28 9.20 36 363H 363H N CA 2850 2851 35.47 -42.30 -42.30 37 11722 396V 397F C N 3113 3115 -122.82 -124.20 1.84 0.10 -63.20 -178.74 29.12 37 397F 397F N CA 3115 3116 144.53 143.30 -44.30 38 11726 400H 401P C N 3150 3152 -80.25 -58.70 42.76 2.51 -64.50 141.64 11.42 38 401P 401P N CA 3152 3153 6.43 -30.50 147.20 39 11733 407E 408S C N 3209 3211 -77.95 -72.40 6.41 0.35 -64.10 169.95 13.19 39 408S 408S N CA 3211 3212 155.61 152.40 -35.00 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 26 45 230 309 385 374 443 542 597 602 << end of ENERGY. >> ENERGY; Differences between the model's features and restraints: ID1, ID2 : 9999 5 Number of all residues in MODEL : 419 Number of all, selected real atoms : 3296 3296 Number of all, selected pseudo atoms : 0 0 Number of all static, selected restraints : 34756 34756 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7826 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 : 2264.2930 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 : 3362 0 0 0.005 0.005 24.32089 1.000 2 Bond angle potential : 4555 0 10 2.103 2.103 387.5353 1.000 3 Stereochemical cosine torsion poten: 2082 0 82 48.448 48.448 731.4403 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.372 1.372 51.35521 1.000 5 Soft-sphere overlap restraints : 7826 0 1 0.004 0.004 14.92786 1.000 6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000000 1.000 7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000000 1.000 8 H-bonding potential : 0 0 0 0.000 0.000 0.0000000 1.000 9 Distance restraints 1 (CA-CA) : 8779 0 0 0.221 0.221 168.1244 1.000 10 Distance restraints 2 (N-O) : 8581 0 12 0.328 0.328 317.2031 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 7 9.826 9.826 94.68332 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 75.085 75.085 99.63801 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 74.781 74.781 110.1239 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 68.622 68.622 82.68884 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 113.972 113.972 38.97813 1.000 18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000000 1.000 20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000000 1.000 21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 23 Distance restraints 3 (SDCH-MNCH) : 3544 0 0 0.355 0.355 52.00555 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 41 47 28.855 56.526 24.60458 1.000 26 Distance restraints 4 (SDCH-SDCH) : 888 0 0 0.737 0.737 66.66287 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990005 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 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 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 0.81 -179.18 179.99 41.83 -179.18 179.99 41.83 ------------------------------------------------------------------------------------------------- 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 11327 1M 2T C N 7 9 -65.80 -63.20 3.03 0.52 -124.80 -177.35 9.53 1 2T 2T N CA 9 10 -43.65 -42.10 143.50 2 11336 10E 11T C N 78 80 -94.97 -63.20 95.94 10.55 -63.20 95.94 10.55 2 11T 11T N CA 80 81 48.42 -42.10 -42.10 3 11337 11T 12K C N 85 87 -129.75 -62.90 91.44 15.64 -62.90 91.44 15.64 3 12K 12K N CA 87 88 -103.18 -40.80 -40.80 4 11338 12K 13P C N 94 96 -50.79 -58.70 46.92 3.28 -64.50 136.74 10.94 4 13P 13P N CA 96 97 -76.75 -30.50 147.20 5 11340 14A 15F C N 106 108 55.56 58.10 9.08 1.02 -63.20 137.08 24.68 5 15F 15F N CA 108 109 24.18 32.90 -44.30 6 11358 32I 33E C N 251 253 54.94 54.60 8.00 0.59 -63.60 140.12 24.11 6 33E 33E N CA 253 254 34.41 42.40 -40.30 7 11361 35L 36R C N 279 281 -125.96 -125.20 21.14 1.00 -63.00 169.32 27.20 7 36R 36R N CA 281 282 161.72 140.60 -41.10 8 11362 36R 37E C N 290 292 106.74 -117.80 161.74 4.77 -63.60 -165.19 25.61 8 37E 37E N CA 292 293 -134.83 136.80 -40.30 9 11364 38A 39T C N 304 306 -113.96 -124.80 50.93 1.87 -63.20 145.01 15.84 9 39T 39T N CA 306 307 93.73 143.50 -42.10 10 11386 60A 61V C N 496 498 -116.55 -62.40 81.56 9.22 -62.40 81.56 9.22 10 61V 61V N CA 498 499 18.59 -42.40 -42.40 11 11404 78A 79E C N 651 653 50.21 54.60 4.49 0.47 -63.60 141.26 24.26 11 79E 79E N CA 653 654 43.38 42.40 -40.30 12 11407 81S 82S C N 678 680 -108.51 -136.60 32.35 0.99 -64.10 175.84 10.93 12 82S 82S N CA 680 681 135.13 151.20 -35.00 13 11413 87L 88S C N 721 723 -70.68 -72.40 46.88 2.82 -64.10 125.92 9.53 13 88S 88S N CA 723 724 -160.75 152.40 -35.00 14 11416 90M 91K C N 743 745 -162.09 -118.00 56.08 1.91 -62.90 176.04 28.73 14 91K 91K N CA 745 746 173.76 139.10 -40.80 15 11417 91K 92K C N 752 754 72.64 56.60 45.80 2.35 -62.90 140.37 24.21 15 92K 92K N CA 754 755 -4.30 38.60 -40.80 16 11418 92K 93Y C N 761 763 -124.05 -98.40 72.60 7.17 -63.50 120.24 16.69 16 93Y 93Y N CA 763 764 60.48 128.40 -43.40 17 11463 137R 138S C N 1124 1126 107.74 -136.60 118.37 4.08 -64.10 -132.81 19.55 17 138S 138S N CA 1126 1127 176.37 151.20 -35.00 18 11466 140Q 141E C N 1143 1145 98.17 54.60 147.89 14.83 -63.60 -148.67 25.86 18 141E 141E N CA 1145 1146 -176.28 42.40 -40.30 19 11474 148D 149Y C N 1213 1215 -96.84 -63.50 35.40 6.56 -63.50 35.40 6.56 19 149Y 149Y N CA 1215 1216 -55.28 -43.40 -43.40 20 11493 167E 168C C N 1354 1356 -172.81 -63.00 110.03 17.97 57.40 147.51 12.54 20 168C 168C N CA 1356 1357 -34.09 -41.10 36.00 21 11494 168C 169D C N 1360 1362 -59.84 -63.30 14.62 1.63 -70.90 155.89 8.24 21 169D 169D N CA 1362 1363 -54.20 -40.00 150.30 22 11500 174R 175F C N 1419 1421 -57.97 -124.20 77.24 2.04 -63.20 147.96 20.90 22 175F 175F N CA 1421 1422 103.56 143.30 -44.30 23 11501 175F 176G C N 1430 1432 -83.95 -80.20 60.90 2.59 82.20 -163.56 8.05 23 176G 176G N CA 1432 1433 113.31 174.10 8.50 24 11502 176G 177S C N 1434 1436 -128.11 -136.60 53.32 2.52 -64.10 148.10 9.36 24 177S 177S N CA 1436 1437 98.56 151.20 -35.00 25 11503 177S 178A C N 1440 1442 -52.45 -68.20 37.02 2.46 -62.50 153.03 25.58 25 178A 178A N CA 1442 1443 111.80 145.30 -40.90 26 11504 178A 179T C N 1445 1447 -165.36 -124.80 68.25 2.12 -63.20 157.23 26.35 26 179T 179T N CA 1447 1448 -161.61 143.50 -42.10 27 11505 179T 180A C N 1452 1454 -76.32 -68.20 33.70 2.43 -62.50 141.76 23.94 27 180A 180A N CA 1454 1455 178.01 145.30 -40.90 28 11506 180A 181R C N 1457 1459 -51.86 -72.10 26.16 1.70 -63.00 166.80 23.29 28 181R 181R N CA 1459 1460 125.33 141.90 -41.10 29 11507 181R 182A C N 1468 1470 -168.56 -134.00 46.43 1.31 -62.50 176.53 34.50 29 182A 182A N CA 1470 1471 177.99 147.00 -40.90 30 11508 182A 183L C N 1473 1475 -68.77 -70.70 12.60 0.88 -63.50 170.43 23.37 30 183L 183L N CA 1475 1476 129.14 141.60 -41.20 31 11509 183L 184G C N 1481 1483 115.32 78.70 71.57 1.09 -62.40 -111.56 46.10 31 184G 184G N CA 1483 1484 132.40 -166.10 -41.20 32 11510 184G 185V C N 1485 1487 -90.30 -125.40 48.81 1.35 -62.40 154.33 18.07 32 185V 185V N CA 1487 1488 109.39 143.30 -42.40 33 11511 185V 186G C N 1492 1494 140.60 82.20 73.95 2.69 -62.40 157.06 27.88 33 186G 186G N CA 1494 1495 -36.86 8.50 -41.20 34 11562 236G 237S C N 1880 1882 92.19 -136.60 143.93 4.48 -64.10 -166.16 17.80 34 237S 237S N CA 1882 1883 -149.66 151.20 -35.00 35 11660 334L 335R C N 2630 2632 -112.15 -63.00 95.62 10.82 -63.00 95.62 10.82 35 335R 335R N CA 2632 2633 40.92 -41.10 -41.10 36 11679 353S 354A C N 2786 2788 77.76 55.40 36.62 1.60 -62.50 148.94 30.11 36 354A 354A N CA 2788 2789 9.20 38.20 -40.90 37 11688 362P 363H C N 2848 2850 -98.27 -63.20 81.42 8.68 -63.20 81.42 8.68 37 363H 363H N CA 2850 2851 31.18 -42.30 -42.30 38 11720 394T 395P C N 3099 3101 -78.49 -64.50 36.83 3.50 -58.70 144.99 10.46 38 395P 395P N CA 3101 3102 113.13 147.20 -30.50 39 11721 395P 396V C N 3106 3108 -178.03 -125.40 96.15 3.15 -62.40 148.91 25.23 39 396V 396V N CA 3108 3109 -136.24 143.30 -42.40 40 11722 396V 397F C N 3113 3115 -64.02 -71.40 7.41 0.48 -63.20 175.69 24.45 40 397F 397F N CA 3115 3116 140.01 140.70 -44.30 41 11733 407E 408S C N 3209 3211 -73.14 -72.40 1.19 0.05 -64.10 171.90 13.01 41 408S 408S N CA 3211 3212 153.33 152.40 -35.00 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 25 43 222 305 393 350 459 540 600 603 << end of ENERGY. Dynamically allocated memory at finish [B,kB,MB]: 17073255 16673.101 16.282 Starting time : 2000/12/06 19:00:30.732 Closing time : 2000/12/06 19:34:03.144 Total CPU time [seconds] : 0.00