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 17:57:11.191 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 ---------------------------------------------- 89 1 79 85 D M 10.056 END OF TABLE delete__443_> Restraints marked for deletion were removed. Total number of restraints before, now: 37193 34184 >> 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 : 34184 34184 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7547 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 : 2357.4080 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 22.91971 1.000 2 Bond angle potential : 4555 5 17 2.661 2.661 450.1542 1.000 3 Stereochemical cosine torsion poten: 2082 0 76 48.780 48.780 732.3384 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.260 1.260 45.84631 1.000 5 Soft-sphere overlap restraints : 7547 0 0 0.003 0.003 10.30550 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) : 8511 0 9 0.342 0.342 228.5931 1.000 10 Distance restraints 2 (N-O) : 8284 0 6 0.381 0.381 301.3572 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 5 9.790 9.790 93.05241 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 0 75.922 75.922 82.42903 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 76.697 76.697 82.72553 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 71.016 71.016 85.02221 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 94.584 94.584 35.85412 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) : 3468 0 0 0.435 0.435 71.63190 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 47 40 26.271 55.572 20.46272 1.000 26 Distance restraints 4 (SDCH-SDCH) : 957 0 1 0.891 0.891 94.71479 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 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 3641 26E 26E N CA 198 199 127.28 107.00 20.28 5.83 107.00 20.28 5.83 ------------------------------------------------------------------------------------------------- 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 0.37 -179.18 179.55 41.73 -179.18 179.55 41.73 ------------------------------------------------------------------------------------------------- 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 11328 2T 3Q C N 14 16 -100.91 -121.10 22.69 0.70 -63.80 173.67 23.74 1 3Q 3Q N CA 16 17 129.36 139.70 -40.30 2 11329 3Q 4E C N 23 25 -129.30 -117.80 22.02 0.82 -63.60 176.78 27.27 2 4E 4E N CA 25 26 155.58 136.80 -40.30 3 11330 4E 5Q C N 32 34 -107.17 -121.10 14.65 0.47 -63.80 -179.24 24.52 3 5Q 5Q N CA 34 35 135.18 139.70 -40.30 4 11331 5Q 6A C N 41 43 -137.53 -134.00 3.64 0.09 -62.50 -173.07 34.65 4 6A 6A N CA 43 44 147.89 147.00 -40.90 5 11345 19P 20F C N 152 154 49.12 58.10 10.16 0.99 -63.20 139.04 25.09 5 20F 20F N CA 154 155 37.66 32.90 -44.30 6 11348 22P 23G C N 175 177 -67.39 -62.40 5.09 0.86 82.20 157.31 11.92 6 23G 23G N CA 177 178 -40.19 -41.20 8.50 7 11351 25A 26E C N 196 198 -76.43 -63.60 54.18 7.95 -63.60 54.18 7.95 7 26E 26E N CA 198 199 -92.94 -40.30 -40.30 8 11352 26E 27D C N 205 207 -82.43 -70.90 39.49 1.44 -63.30 133.32 17.66 8 27D 27D N CA 207 208 -171.93 150.30 -40.00 9 11353 27D 28P C N 213 215 -57.77 -58.70 2.80 0.17 -64.50 179.79 13.77 9 28P 28P N CA 215 216 -33.14 -30.50 147.20 10 11370 44W 45D C N 363 365 50.63 54.50 4.22 0.38 -63.30 140.71 23.89 10 45D 45D N CA 365 366 42.58 40.90 -40.00 11 11371 45D 46E C N 371 373 61.35 54.60 7.06 0.91 -63.60 150.98 25.97 11 46E 46E N CA 373 374 44.43 42.40 -40.30 12 11378 52L 53T C N 430 432 -126.61 -63.20 88.06 9.73 -63.20 88.06 9.73 12 53T 53T N CA 432 433 19.00 -42.10 -42.10 13 11394 68A 69V C N 569 571 -113.95 -62.40 82.43 9.20 -62.40 82.43 9.20 13 69V 69V N CA 571 572 21.93 -42.40 -42.40 14 11397 71R 72E C N 593 595 -98.95 -117.80 90.06 4.13 -63.60 95.80 11.26 14 72E 72E N CA 595 596 48.74 136.80 -40.30 15 11401 75E 76S C N 634 636 -79.14 -72.40 13.66 1.02 -64.10 176.17 11.95 15 76S 76S N CA 636 637 140.53 152.40 -35.00 16 11402 76S 77S C N 640 642 52.88 56.90 4.19 0.42 -64.10 137.68 18.05 16 77S 77S N CA 642 643 37.60 36.40 -35.00 17 11412 86E 87L C N 713 715 53.60 60.20 16.78 0.58 -63.50 145.42 26.67 17 87L 87L N CA 715 716 45.03 29.60 -41.20 18 11413 87L 88S C N 721 723 -120.44 -136.60 29.70 1.69 -64.10 159.19 15.51 18 88S 88S N CA 723 724 176.11 151.20 -35.00 19 11414 88S 89D C N 727 729 -113.50 -70.90 79.33 2.70 -63.30 114.39 17.36 19 89D 89D N CA 729 730 -142.78 150.30 -40.00 20 11415 89D 90M C N 735 737 -58.17 -63.40 81.99 12.65 -63.40 81.99 12.65 20 90M 90M N CA 737 738 41.32 -40.50 -40.50 21 11417 91K 92K C N 752 754 -115.23 -118.00 74.27 3.57 -62.90 117.93 13.55 21 92K 92K N CA 754 755 64.89 139.10 -40.80 22 11418 92K 93Y C N 761 763 -125.72 -98.40 69.18 6.72 -63.50 124.85 17.34 22 93Y 93Y N CA 763 764 64.84 128.40 -43.40 23 11463 137R 138S C N 1124 1126 70.03 56.90 55.59 2.56 -64.10 135.25 17.82 23 138S 138S N CA 1126 1127 -17.62 36.40 -35.00 24 11464 138S 139G C N 1130 1132 80.15 82.20 8.99 0.54 -62.40 148.32 27.75 24 139G 139G N CA 1132 1133 -0.25 8.50 -41.20 25 11465 139G 140Q C N 1134 1136 -64.07 -63.80 5.41 0.81 -121.10 -176.32 9.45 25 140Q 140Q N CA 1136 1137 -45.70 -40.30 139.70 26 11466 140Q 141E C N 1143 1145 -65.10 -69.30 9.72 0.59 -63.60 174.05 23.12 26 141E 141E N CA 1145 1146 133.74 142.50 -40.30 27 11489 163K 164V C N 1326 1328 57.84 55.90 12.33 1.01 -125.40 -160.90 10.39 27 164V 164V N CA 1328 1329 51.67 39.50 143.30 28 11499 173R 174R C N 1408 1410 -59.29 -63.00 25.19 3.17 57.30 156.24 18.58 28 174R 174R N CA 1410 1411 -66.01 -41.10 38.00 29 11504 178A 179T C N 1445 1447 -103.29 -124.80 71.45 3.69 -63.20 113.57 17.21 29 179T 179T N CA 1447 1448 -148.36 143.50 -42.10 30 11505 179T 180A C N 1452 1454 -80.93 -68.20 18.08 1.14 -62.50 162.01 27.49 30 180A 180A N CA 1454 1455 158.15 145.30 -40.90 31 11506 180A 181R C N 1457 1459 150.69 -125.20 110.41 3.29 -63.00 -178.87 32.94 31 181R 181R N CA 1459 1460 -147.88 140.60 -41.10 32 11507 181R 182A C N 1468 1470 -78.07 -68.20 32.52 2.28 -62.50 143.66 24.34 32 182A 182A N CA 1470 1471 176.29 145.30 -40.90 33 11508 182A 183L C N 1473 1475 -58.67 -70.70 13.98 0.99 -63.50 175.73 24.68 33 183L 183L N CA 1475 1476 134.47 141.60 -41.20 34 11510 184G 185V C N 1485 1487 -59.64 -125.40 73.18 2.00 -62.40 153.61 19.60 34 185V 185V N CA 1487 1488 111.18 143.30 -42.40 35 11545 219N 220P C N 1754 1756 -54.15 -58.70 5.38 0.76 -64.50 175.13 12.53 35 220P 220P N CA 1756 1757 -27.62 -30.50 147.20 36 11562 236G 237S C N 1880 1882 -161.68 -136.60 25.48 1.13 -64.10 -156.74 21.74 36 237S 237S N CA 1882 1883 146.69 151.20 -35.00 37 11660 334L 335R C N 2630 2632 -101.19 -63.00 86.24 9.81 -63.00 86.24 9.81 37 335R 335R N CA 2632 2633 36.22 -41.10 -41.10 38 11679 353S 354A C N 2786 2788 74.68 55.40 28.12 1.42 -62.50 149.19 30.27 38 354A 354A N CA 2788 2789 17.73 38.20 -40.90 39 11683 357A 358Y C N 2810 2812 -102.38 -98.40 89.95 9.54 -63.50 90.69 12.74 39 358Y 358Y N CA 2812 2813 38.54 128.40 -43.40 40 11688 362P 363H C N 2848 2850 -104.45 -63.20 90.28 9.61 -63.20 90.28 9.61 40 363H 363H N CA 2850 2851 38.01 -42.30 -42.30 41 11717 391L 392K C N 3074 3076 177.89 -62.90 133.49 23.32 -62.90 133.49 23.32 41 392K 392K N CA 3076 3077 -100.87 -40.80 -40.80 42 11718 392K 393E C N 3083 3085 -40.54 -69.30 33.58 3.03 -63.60 161.51 20.35 42 393E 393E N CA 3085 3086 159.84 142.50 -40.30 43 11719 393E 394T C N 3092 3094 -34.58 -78.10 59.35 2.23 -63.20 154.22 21.69 43 394T 394T N CA 3094 3095 109.44 149.80 -42.10 44 11739 413L 414K C N 3254 3256 7.30 56.60 83.94 4.58 -62.90 163.20 25.39 44 414K 414K N CA 3256 3257 106.53 38.60 -40.80 45 11740 414K 415P C N 3263 3265 -51.47 -58.70 11.13 0.73 -64.50 174.33 13.71 45 415P 415P N CA 3265 3266 -38.96 -30.50 147.20 46 11741 415P 416S C N 3270 3272 -121.85 -136.60 21.10 0.69 -64.10 -179.42 11.12 46 416S 416S N CA 3272 3273 136.10 151.20 -35.00 47 11742 416S 417K C N 3276 3278 55.45 56.60 9.93 0.63 -62.90 148.24 25.69 47 417K 417K N CA 3278 3279 48.46 38.60 -40.80 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 29 50 236 271 414 387 430 498 586 565 << 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 : 34184 34184 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7295 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 : 2392.7780 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 22.42204 1.000 2 Bond angle potential : 4555 0 5 2.012 2.012 353.6868 1.000 3 Stereochemical cosine torsion poten: 2082 0 85 48.856 48.856 749.5544 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.282 1.282 45.97302 1.000 5 Soft-sphere overlap restraints : 7295 0 0 0.003 0.003 9.420394 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) : 8511 0 3 0.332 0.332 210.1305 1.000 10 Distance restraints 2 (N-O) : 8284 0 7 0.439 0.439 328.2445 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 2 9.711 9.711 86.49825 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 3 73.084 73.084 82.36526 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 74.755 74.755 88.20350 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 69.875 69.875 85.95229 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 97.016 97.016 38.51561 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) : 3468 0 0 0.425 0.425 57.77154 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 56 48 30.419 59.226 111.3497 1.000 26 Distance restraints 4 (SDCH-SDCH) : 957 0 6 0.962 0.962 122.6937 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 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 -89.48 -78.10 42.82 1.51 -63.20 129.52 18.36 1 2T 2T N CA 9 10 -168.92 149.80 -42.10 2 11328 2T 3Q C N 14 16 -74.98 -73.00 6.37 0.38 -63.80 173.30 26.07 2 3Q 3Q N CA 16 17 146.75 140.70 -40.30 3 11329 3Q 4E C N 23 25 -109.97 -117.80 12.47 0.43 -63.60 173.71 20.97 3 4E 4E N CA 25 26 127.10 136.80 -40.30 4 11330 4E 5Q C N 32 34 -113.12 -121.10 13.76 0.72 -63.80 175.85 28.49 4 5Q 5Q N CA 34 35 150.90 139.70 -40.30 5 11331 5Q 6A C N 41 43 -144.18 -134.00 19.63 0.77 -62.50 175.49 33.13 5 6A 6A N CA 43 44 163.78 147.00 -40.90 6 11342 16D 17F C N 125 127 -91.85 -63.20 84.87 10.08 -63.20 84.87 10.08 6 17F 17F N CA 127 128 35.58 -44.30 -44.30 7 11343 17F 18K C N 136 138 -137.00 -62.90 78.67 13.67 -62.90 78.67 13.67 7 18K 18K N CA 138 139 -67.22 -40.80 -40.80 8 11345 19P 20F C N 152 154 48.45 58.10 10.40 1.12 -63.20 138.00 24.90 8 20F 20F N CA 154 155 36.80 32.90 -44.30 9 11348 22P 23G C N 175 177 -67.74 -62.40 6.62 1.25 82.20 159.24 12.14 9 23G 23G N CA 177 178 -45.13 -41.20 8.50 10 11352 26E 27D C N 205 207 48.90 54.50 104.92 7.27 -63.30 -152.68 22.11 10 27D 27D N CA 207 208 145.67 40.90 -40.00 11 11353 27D 28P C N 213 215 -64.13 -58.70 6.07 0.86 -64.50 179.58 13.42 11 28P 28P N CA 215 216 -33.22 -30.50 147.20 12 11354 28P 29F C N 220 222 -91.53 -71.40 38.43 2.44 -63.20 145.06 22.05 12 29F 29F N CA 222 223 173.44 140.70 -44.30 13 11357 31A 32I C N 243 245 -152.61 -63.40 89.33 16.10 -63.40 89.33 16.10 13 32I 32I N CA 245 246 -48.13 -43.60 -43.60 14 11370 44W 45D C N 363 365 50.24 54.50 5.01 0.39 -63.30 140.97 23.92 14 45D 45D N CA 365 366 43.55 40.90 -40.00 15 11371 45D 46E C N 371 373 58.54 54.60 7.00 0.83 -63.60 150.82 25.91 15 46E 46E N CA 373 374 48.18 42.40 -40.30 16 11378 52L 53T C N 430 432 -124.77 -63.20 87.25 9.57 -63.20 87.25 9.57 16 53T 53T N CA 432 433 19.71 -42.10 -42.10 17 11394 68A 69V C N 569 571 -115.01 -62.40 80.08 9.03 -62.40 80.08 9.03 17 69V 69V N CA 571 572 17.98 -42.40 -42.40 18 11401 75E 76S C N 634 636 -78.31 -72.40 11.40 0.86 -64.10 178.22 12.14 18 76S 76S N CA 636 637 142.65 152.40 -35.00 19 11402 76S 77S C N 640 642 54.42 56.90 3.05 0.38 -64.10 137.46 18.09 19 77S 77S N CA 642 643 34.63 36.40 -35.00 20 11412 86E 87L C N 713 715 54.01 60.20 13.23 0.46 -63.50 143.57 26.38 20 87L 87L N CA 715 716 41.29 29.60 -41.20 21 11413 87L 88S C N 721 723 -122.80 -136.60 23.04 1.31 -64.10 166.06 16.17 21 88S 88S N CA 723 724 169.66 151.20 -35.00 22 11414 88S 89D C N 727 729 -109.65 -70.90 76.27 2.57 -63.30 113.87 17.05 22 89D 89D N CA 729 730 -144.01 150.30 -40.00 23 11415 89D 90M C N 735 737 -50.91 -73.00 90.08 5.77 -63.40 96.98 15.47 23 90M 90M N CA 737 738 55.67 143.00 -40.50 24 11416 90M 91K C N 743 745 -115.27 -62.90 77.44 9.29 -62.90 77.44 9.29 24 91K 91K N CA 745 746 16.24 -40.80 -40.80 25 11417 91K 92K C N 752 754 -128.44 -118.00 96.25 4.80 -62.90 106.72 12.52 25 92K 92K N CA 754 755 43.42 139.10 -40.80 26 11418 92K 93Y C N 761 763 -124.72 -98.40 62.83 6.03 -63.50 130.06 18.14 26 93Y 93Y N CA 763 764 71.35 128.40 -43.40 27 11422 96F 97G C N 796 798 -135.40 -62.40 139.48 18.97 -62.40 139.48 18.97 27 97G 97G N CA 798 799 77.65 -41.20 -41.20 28 11463 137R 138S C N 1124 1126 50.80 56.90 18.54 0.78 -64.10 145.28 18.61 28 138S 138S N CA 1126 1127 53.91 36.40 -35.00 29 11464 138S 139G C N 1130 1132 79.89 78.70 12.41 0.30 -62.40 -162.30 28.00 29 139G 139G N CA 1132 1133 -178.45 -166.10 -41.20 30 11467 141E 142E C N 1152 1154 -143.25 -117.80 50.31 1.91 -63.60 160.64 25.82 30 142E 142E N CA 1154 1155 -179.81 136.80 -40.30 31 11489 163K 164V C N 1326 1328 57.04 55.90 9.96 0.78 -125.40 -159.14 10.51 31 164V 164V N CA 1328 1329 49.40 39.50 143.30 32 11497 171K 172F C N 1386 1388 69.80 -63.20 162.36 19.91 -63.20 162.36 19.91 32 172F 172F N CA 1388 1389 -137.42 -44.30 -44.30 33 11499 173R 174R C N 1408 1410 -65.07 -72.10 11.43 0.99 57.30 166.50 11.27 33 174R 174R N CA 1410 1411 150.91 141.90 38.00 34 11500 174R 175F C N 1419 1421 52.33 -63.20 147.02 17.63 -63.20 147.02 17.63 34 175F 175F N CA 1421 1422 -135.23 -44.30 -44.30 35 11501 175F 176G C N 1430 1432 44.04 78.70 81.20 1.21 -62.40 118.23 18.48 35 176G 176G N CA 1432 1433 -92.66 -166.10 -41.20 36 11504 178A 179T C N 1445 1447 -132.08 -63.20 75.62 12.96 -63.20 75.62 12.96 36 179T 179T N CA 1447 1448 -73.31 -42.10 -42.10 37 11505 179T 180A C N 1452 1454 -28.82 -68.20 45.80 3.07 -62.50 166.25 29.01 37 180A 180A N CA 1454 1455 121.90 145.30 -40.90 38 11506 180A 181R C N 1457 1459 -54.18 -72.10 17.92 1.37 -63.00 177.07 23.34 38 181R 181R N CA 1459 1460 142.05 141.90 -41.10 39 11507 181R 182A C N 1468 1470 -165.79 -134.00 63.20 2.53 -62.50 156.43 30.97 39 182A 182A N CA 1470 1471 -158.38 147.00 -40.90 40 11509 183L 184G C N 1481 1483 -165.50 -167.20 78.27 3.05 82.20 142.58 11.11 40 184G 184G N CA 1483 1484 96.35 174.60 8.50 41 11510 184G 185V C N 1485 1487 -113.33 -125.40 42.09 1.75 -62.40 154.04 17.19 41 185V 185V N CA 1487 1488 102.98 143.30 -42.40 42 11511 185V 186G C N 1492 1494 39.67 78.70 84.43 1.25 -62.40 113.68 17.74 42 186G 186G N CA 1494 1495 -91.23 -166.10 -41.20 43 11545 219N 220P C N 1754 1756 -61.84 -58.70 3.21 0.37 -64.50 177.02 13.07 43 220P 220P N CA 1756 1757 -29.81 -30.50 147.20 44 11546 220P 221L C N 1761 1763 -161.71 -108.50 58.40 2.58 -70.70 92.24 7.86 44 221L 221L N CA 1763 1764 156.56 132.50 141.60 45 11548 222E 223N C N 1778 1780 -94.17 -63.20 85.37 9.34 -63.20 85.37 9.34 45 223N 223N N CA 1780 1781 38.45 -41.10 -41.10 46 11560 234A 235D C N 1868 1870 -83.48 -96.50 13.80 0.57 -63.30 150.97 17.50 46 235D 235D N CA 1870 1871 109.61 114.20 -40.00 47 11561 235D 236G C N 1876 1878 99.49 82.20 39.73 1.15 -62.40 162.49 29.55 47 236G 236G N CA 1878 1879 -27.27 8.50 -41.20 48 11562 236G 237S C N 1880 1882 -129.93 -136.60 39.06 1.83 -64.10 161.72 10.12 48 237S 237S N CA 1882 1883 112.71 151.20 -35.00 49 11629 303I 304G C N 2392 2394 -55.98 -62.40 8.32 1.56 82.20 145.14 10.99 49 304G 304G N CA 2394 2395 -35.90 -41.20 8.50 50 11660 334L 335R C N 2630 2632 -99.65 -63.00 83.23 9.47 -63.00 83.23 9.47 50 335R 335R N CA 2632 2633 33.63 -41.10 -41.10 51 11679 353S 354A C N 2786 2788 74.38 55.40 27.63 1.40 -62.50 149.05 30.25 51 354A 354A N CA 2788 2789 18.11 38.20 -40.90 52 11688 362P 363H C N 2848 2850 -106.24 -63.20 92.19 9.80 -63.20 92.19 9.80 52 363H 363H N CA 2850 2851 39.22 -42.30 -42.30 53 11717 391L 392K C N 3074 3076 -141.00 -118.00 28.65 0.97 -62.90 -179.25 28.15 53 392K 392K N CA 3076 3077 156.19 139.10 -40.80 54 11719 393E 394T C N 3092 3094 -112.71 -124.80 50.05 1.80 -63.20 145.70 15.97 54 394T 394T N CA 3094 3095 94.93 143.50 -42.10 55 11739 413L 414K C N 3254 3256 172.34 -118.00 72.20 3.08 -62.90 -156.37 23.88 55 414K 414K N CA 3256 3257 120.13 139.10 -40.80 56 11742 416S 417K C N 3276 3278 -132.47 -118.00 14.54 0.53 -62.90 -168.19 29.07 56 417K 417K N CA 3278 3279 140.45 139.10 -40.80 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 23 51 211 240 382 339 406 527 518 531 << 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 : 34184 34184 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7453 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 : 2589.6040 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 23.87288 1.000 2 Bond angle potential : 4555 2 12 2.409 2.409 422.6443 1.000 3 Stereochemical cosine torsion poten: 2082 0 84 48.928 48.928 742.4730 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.403 1.403 54.79775 1.000 5 Soft-sphere overlap restraints : 7453 0 0 0.004 0.004 11.45777 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) : 8511 0 5 0.362 0.362 266.9048 1.000 10 Distance restraints 2 (N-O) : 8284 1 13 0.439 0.439 394.3849 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 2 9.767 9.767 91.35124 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 0 74.180 74.180 86.96281 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 74.502 74.502 99.20343 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 82.518 82.518 95.61834 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 100.819 100.819 35.91940 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) : 3468 0 0 0.430 0.430 72.31743 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 54 47 29.283 60.344 86.26742 1.000 26 Distance restraints 4 (SDCH-SDCH) : 957 0 3 0.962 0.962 105.4281 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 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 0.25 -179.18 179.44 41.70 -179.18 179.44 41.70 ------------------------------------------------------------------------------------------------- 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 -84.41 -78.10 20.23 0.69 -63.20 150.38 20.70 1 2T 2T N CA 9 10 169.02 149.80 -42.10 2 11328 2T 3Q C N 14 16 -83.87 -73.00 18.59 1.07 -63.80 165.14 25.35 2 3Q 3Q N CA 16 17 155.78 140.70 -40.30 3 11329 3Q 4E C N 23 25 -149.07 -117.80 48.65 1.65 -63.60 168.86 27.23 3 4E 4E N CA 25 26 174.07 136.80 -40.30 4 11330 4E 5Q C N 32 34 -96.17 -63.80 84.43 14.12 -63.80 84.43 14.12 4 5Q 5Q N CA 34 35 -118.29 -40.30 -40.30 5 11331 5Q 6A C N 41 43 -57.16 -68.20 15.12 0.96 -62.50 175.94 29.10 5 6A 6A N CA 43 44 134.96 145.30 -40.90 6 11345 19P 20F C N 152 154 52.51 58.10 5.60 0.75 -63.20 139.33 25.14 6 20F 20F N CA 154 155 33.32 32.90 -44.30 7 11348 22P 23G C N 175 177 -68.39 -62.40 5.99 1.07 82.20 158.55 12.02 7 23G 23G N CA 177 178 -41.11 -41.20 8.50 8 11352 26E 27D C N 205 207 57.36 54.50 109.49 8.28 -63.30 -151.81 22.37 8 27D 27D N CA 207 208 150.35 40.90 -40.00 9 11354 28P 29F C N 220 222 65.21 -71.40 138.97 8.62 -63.20 -155.25 36.07 9 29F 29F N CA 222 223 115.19 140.70 -44.30 10 11370 44W 45D C N 363 365 52.53 54.50 3.95 0.44 -63.30 139.35 23.72 10 45D 45D N CA 365 366 37.47 40.90 -40.00 11 11371 45D 46E C N 371 373 63.44 54.60 8.89 1.09 -63.60 152.09 26.16 11 46E 46E N CA 373 374 43.33 42.40 -40.30 12 11378 52L 53T C N 430 432 -125.31 -63.20 78.56 9.07 -63.20 78.56 9.07 12 53T 53T N CA 432 433 6.00 -42.10 -42.10 13 11394 68A 69V C N 569 571 -113.51 -62.40 80.22 8.99 -62.40 80.22 8.99 13 69V 69V N CA 571 572 19.44 -42.40 -42.40 14 11401 75E 76S C N 634 636 -77.52 -72.40 12.32 0.90 -64.10 176.70 12.07 14 76S 76S N CA 636 637 141.19 152.40 -35.00 15 11402 76S 77S C N 640 642 52.12 56.90 5.75 0.44 -64.10 138.11 18.05 15 77S 77S N CA 642 643 39.61 36.40 -35.00 16 11412 86E 87L C N 713 715 63.38 60.20 3.94 0.26 -63.50 144.17 26.59 16 87L 87L N CA 715 716 27.27 29.60 -41.20 17 11413 87L 88S C N 721 723 -95.23 -72.40 37.52 1.72 -64.10 146.18 12.70 17 88S 88S N CA 723 724 -177.83 152.40 -35.00 18 11414 88S 89D C N 727 729 -112.01 -70.90 77.91 2.64 -63.30 114.41 17.27 18 89D 89D N CA 729 730 -143.52 150.30 -40.00 19 11415 89D 90M C N 735 737 -60.45 -63.40 80.11 12.19 -63.40 80.11 12.19 19 90M 90M N CA 737 738 39.55 -40.50 -40.50 20 11418 92K 93Y C N 761 763 -106.62 -98.40 41.62 4.31 -63.50 137.92 19.89 20 93Y 93Y N CA 763 764 87.60 128.40 -43.40 21 11421 95L 96F C N 785 787 -87.65 -124.20 78.12 2.61 -63.20 121.06 15.25 21 96F 96F N CA 787 788 74.26 143.30 -44.30 22 11422 96F 97G C N 796 798 150.76 82.20 75.89 5.88 -62.40 168.30 25.78 22 97G 97G N CA 798 799 41.04 8.50 -41.20 23 11463 137R 138S C N 1124 1126 71.43 56.90 42.79 1.78 -64.10 139.07 18.53 23 138S 138S N CA 1126 1127 -3.84 36.40 -35.00 24 11464 138S 139G C N 1130 1132 60.51 82.20 51.13 1.50 -62.40 155.96 29.29 24 139G 139G N CA 1132 1133 54.81 8.50 -41.20 25 11467 141E 142E C N 1152 1154 -67.94 -69.30 8.75 0.71 -63.60 168.62 22.72 25 142E 142E N CA 1154 1155 151.14 142.50 -40.30 26 11475 149Y 150A C N 1225 1227 -87.52 -62.50 32.49 6.56 -62.50 32.49 6.56 26 150A 150A N CA 1227 1228 -61.62 -40.90 -40.90 27 11488 162L 163K C N 1317 1319 -102.05 -62.90 69.82 8.09 -62.90 69.82 8.09 27 163K 163K N CA 1319 1320 17.01 -40.80 -40.80 28 11493 167E 168C C N 1354 1356 -78.50 -117.90 41.22 1.61 -63.00 166.41 21.40 28 168C 168C N CA 1356 1357 153.21 141.10 -41.10 29 11494 168C 169D C N 1360 1362 59.32 54.50 9.15 0.45 -96.50 175.65 7.27 29 169D 169D N CA 1362 1363 33.12 40.90 114.20 30 11498 172F 173R C N 1397 1399 -125.66 -125.20 52.41 2.54 -63.00 143.67 16.36 30 173R 173R N CA 1399 1400 88.19 140.60 -41.10 31 11499 173R 174R C N 1408 1410 -164.54 -125.20 108.89 4.27 57.30 -151.72 12.64 31 174R 174R N CA 1410 1411 -117.86 140.60 38.00 32 11505 179T 180A C N 1452 1454 90.58 -134.00 135.46 4.37 -62.50 -132.02 34.90 32 180A 180A N CA 1454 1455 150.15 147.00 -40.90 33 11506 180A 181R C N 1457 1459 -101.84 -125.20 31.03 0.93 -63.00 165.89 20.08 33 181R 181R N CA 1459 1460 120.18 140.60 -41.10 34 11507 181R 182A C N 1468 1470 149.70 -134.00 101.89 2.86 -62.50 -178.93 36.72 34 182A 182A N CA 1470 1471 -145.49 147.00 -40.90 35 11509 183L 184G C N 1481 1483 151.77 -167.20 43.80 1.24 82.20 166.05 11.26 35 184G 184G N CA 1483 1484 159.27 174.60 8.50 36 11510 184G 185V C N 1485 1487 -148.10 -125.40 62.45 2.44 -62.40 144.32 23.38 36 185V 185V N CA 1487 1488 -158.52 143.30 -42.40 37 11511 185V 186G C N 1492 1494 56.25 78.70 67.96 1.11 -62.40 133.30 20.68 37 186G 186G N CA 1494 1495 -101.96 -166.10 -41.20 38 11544 218R 219N C N 1746 1748 -152.61 -63.20 89.43 13.46 -119.90 179.16 8.83 38 219N 219N N CA 1748 1749 -39.15 -41.10 137.00 39 11545 219N 220P C N 1754 1756 -63.55 -58.70 33.67 2.41 -64.50 144.38 10.72 39 220P 220P N CA 1756 1757 2.82 -30.50 147.20 40 11548 222E 223N C N 1778 1780 -102.17 -63.20 85.68 9.24 -63.20 85.68 9.24 40 223N 223N N CA 1780 1781 35.21 -41.10 -41.10 41 11560 234A 235D C N 1868 1870 -74.90 -96.50 32.75 1.37 -63.30 130.10 15.39 41 235D 235D N CA 1870 1871 89.59 114.20 -40.00 42 11561 235D 236G C N 1876 1878 106.21 82.20 43.73 1.20 -62.40 169.12 30.71 42 236G 236G N CA 1878 1879 -28.05 8.50 -41.20 43 11562 236G 237S C N 1880 1882 -131.78 -136.60 27.98 1.31 -64.10 172.47 10.74 43 237S 237S N CA 1882 1883 123.63 151.20 -35.00 44 11647 321K 322K C N 2532 2534 -54.90 -62.90 38.22 4.59 -118.00 156.04 8.08 44 322K 322K N CA 2534 2535 -78.18 -40.80 139.10 45 11648 322K 323G C N 2541 2543 -63.18 -62.40 33.58 4.98 82.20 146.28 10.36 45 323G 323G N CA 2543 2544 -7.63 -41.20 8.50 46 11660 334L 335R C N 2630 2632 -101.78 -63.00 86.62 9.85 -63.00 86.62 9.85 46 335R 335R N CA 2632 2633 36.35 -41.10 -41.10 47 11679 353S 354A C N 2786 2788 71.75 55.40 21.79 1.26 -62.50 149.02 30.29 47 354A 354A N CA 2788 2789 23.79 38.20 -40.90 48 11688 362P 363H C N 2848 2850 -104.46 -63.20 89.87 9.56 -63.20 89.87 9.56 48 363H 363H N CA 2850 2851 37.54 -42.30 -42.30 49 11717 391L 392K C N 3074 3076 -137.41 -118.00 25.16 0.86 -62.90 -179.78 27.86 49 392K 392K N CA 3076 3077 155.11 139.10 -40.80 50 11719 393E 394T C N 3092 3094 -113.43 -124.80 48.88 1.77 -63.20 146.91 16.09 50 394T 394T N CA 3094 3095 95.95 143.50 -42.10 51 11739 413L 414K C N 3254 3256 173.05 -118.00 83.55 4.03 -62.90 -178.33 21.84 51 414K 414K N CA 3256 3257 91.92 139.10 -40.80 52 11740 414K 415P C N 3263 3265 -73.57 -58.70 15.87 1.66 -64.50 172.38 13.35 52 415P 415P N CA 3265 3266 -24.94 -30.50 147.20 53 11741 415P 416S C N 3270 3272 -166.65 -64.10 112.51 15.00 -64.10 112.51 15.00 53 416S 416S N CA 3272 3273 -81.30 -35.00 -35.00 54 11742 416S 417K C N 3276 3278 -77.45 -70.20 44.53 3.05 -62.90 135.65 18.45 54 417K 417K N CA 3278 3279 -175.67 140.40 -40.80 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 25 43 214 245 384 371 444 544 547 554 << 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 : 34184 34184 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7284 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 : 2369.2340 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 21.73245 1.000 2 Bond angle potential : 4555 0 8 2.011 2.011 358.7047 1.000 3 Stereochemical cosine torsion poten: 2082 0 76 48.385 48.385 736.1517 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.276 1.276 47.05470 1.000 5 Soft-sphere overlap restraints : 7284 0 0 0.003 0.003 8.345576 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) : 8511 0 5 0.354 0.354 224.5298 1.000 10 Distance restraints 2 (N-O) : 8284 1 9 0.444 0.444 371.2968 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 9.683 9.683 84.39529 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 0 75.949 75.949 89.80536 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 73.321 73.321 91.36222 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 70.774 70.774 82.05530 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 104.646 104.646 41.43977 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) : 3468 0 0 0.454 0.454 72.97337 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 42 27.259 59.200 50.91566 1.000 26 Distance restraints 4 (SDCH-SDCH) : 957 0 3 0.860 0.860 88.47084 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 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 25114 205G 171K N O 1636 1387 13.11 9.12 3.99 4.62 9.12 3.99 4.62 ------------------------------------------------------------------------------------------------- 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 11327 1M 2T C N 7 9 -120.98 -124.80 20.16 0.98 -63.20 165.05 24.99 1 2T 2T N CA 9 10 163.30 143.50 -42.10 2 11328 2T 3Q C N 14 16 -75.44 -73.00 11.14 0.68 -63.80 168.53 25.40 2 3Q 3Q N CA 16 17 151.57 140.70 -40.30 3 11329 3Q 4E C N 23 25 -104.26 -117.80 13.71 0.56 -63.60 -176.20 22.52 3 4E 4E N CA 25 26 138.94 136.80 -40.30 4 11330 4E 5Q C N 32 34 -126.45 -121.10 5.43 0.22 -63.80 -170.24 25.10 4 5Q 5Q N CA 34 35 138.82 139.70 -40.30 5 11331 5Q 6A C N 41 43 -174.46 -134.00 53.12 1.46 -62.50 177.45 34.91 5 6A 6A N CA 43 44 -178.57 147.00 -40.90 6 11345 19P 20F C N 152 154 46.47 58.10 14.37 1.19 -63.20 139.16 25.09 6 20F 20F N CA 154 155 41.35 32.90 -44.30 7 11348 22P 23G C N 175 177 -67.39 -62.40 5.92 1.12 82.20 158.67 12.09 7 23G 23G N CA 177 178 -44.40 -41.20 8.50 8 11352 26E 27D C N 205 207 35.10 54.50 100.11 5.91 -63.30 -155.64 31.54 8 27D 27D N CA 207 208 139.11 40.90 -40.00 9 11353 27D 28P C N 213 215 -60.97 -58.70 7.34 0.79 -64.50 175.36 13.27 9 28P 28P N CA 215 216 -37.48 -30.50 147.20 10 11354 28P 29F C N 220 222 -89.78 -71.40 25.85 1.50 -63.20 159.06 23.88 10 29F 29F N CA 222 223 158.88 140.70 -44.30 11 11357 31A 32I C N 243 245 -154.45 -63.40 91.49 16.61 -63.40 91.49 16.61 11 32I 32I N CA 245 246 -52.52 -43.60 -43.60 12 11370 44W 45D C N 363 365 47.43 54.50 7.93 0.68 -63.30 139.29 23.60 12 45D 45D N CA 365 366 44.49 40.90 -40.00 13 11371 45D 46E C N 371 373 58.69 54.60 8.13 0.94 -63.60 151.67 26.05 13 46E 46E N CA 373 374 49.42 42.40 -40.30 14 11378 52L 53T C N 430 432 -124.54 -63.20 87.61 9.59 -63.20 87.61 9.59 14 53T 53T N CA 432 433 20.45 -42.10 -42.10 15 11394 68A 69V C N 569 571 -115.80 -62.40 81.10 9.15 -62.40 81.10 9.15 15 69V 69V N CA 571 572 18.64 -42.40 -42.40 16 11402 76S 77S C N 640 642 -108.42 -136.60 65.96 2.64 -64.10 134.10 8.26 16 77S 77S N CA 642 643 91.56 151.20 -35.00 17 11411 85P 86E C N 704 706 -45.42 -63.60 20.88 3.59 -117.80 -178.14 7.45 17 86E 86E N CA 706 707 -30.03 -40.30 136.80 18 11412 86E 87L C N 713 715 -161.35 -108.50 117.09 6.67 -63.50 119.86 16.42 18 87L 87L N CA 715 716 28.02 132.50 -41.20 19 11413 87L 88S C N 721 723 -122.75 -136.60 27.19 1.54 -64.10 161.44 15.84 19 88S 88S N CA 723 724 174.59 151.20 -35.00 20 11414 88S 89D C N 727 729 -156.64 -96.50 60.41 2.46 -63.30 175.42 18.68 20 89D 89D N CA 729 730 108.53 114.20 -40.00 21 11415 89D 90M C N 735 737 162.80 56.30 121.43 15.83 -63.40 134.87 23.84 21 90M 90M N CA 737 738 -23.51 34.80 -40.50 22 11418 92K 93Y C N 761 763 -99.21 -98.40 48.10 5.11 -63.50 128.76 18.75 22 93Y 93Y N CA 763 764 80.30 128.40 -43.40 23 11421 95L 96F C N 785 787 -87.56 -124.20 83.15 2.85 -63.20 115.56 14.50 23 96F 96F N CA 787 788 68.66 143.30 -44.30 24 11422 96F 97G C N 796 798 153.99 82.20 82.37 6.42 -62.40 169.52 25.54 24 97G 97G N CA 798 799 48.88 8.50 -41.20 25 11463 137R 138S C N 1124 1126 -172.03 -136.60 80.25 3.17 -64.10 148.36 18.45 25 138S 138S N CA 1126 1127 -136.80 151.20 -35.00 26 11464 138S 139G C N 1130 1132 99.54 82.20 17.35 1.19 -62.40 169.61 31.80 26 139G 139G N CA 1132 1133 9.21 8.50 -41.20 27 11466 140Q 141E C N 1143 1145 -81.51 -69.30 45.14 3.83 -63.60 140.49 17.81 27 141E 141E N CA 1145 1146 99.05 142.50 -40.30 28 11467 141E 142E C N 1152 1154 176.81 -117.80 72.25 2.12 -63.60 -166.46 32.18 28 142E 142E N CA 1154 1155 167.53 136.80 -40.30 29 11489 163K 164V C N 1326 1328 55.64 55.90 12.09 0.83 -125.40 -158.90 10.47 29 164V 164V N CA 1328 1329 51.59 39.50 143.30 30 11496 170E 171K C N 1377 1379 62.85 56.60 14.42 0.72 -118.00 -147.92 10.11 30 171K 171K N CA 1379 1380 25.61 38.60 139.10 31 11497 171K 172F C N 1386 1388 -70.53 -71.40 2.41 0.21 -63.20 172.91 24.50 31 172F 172F N CA 1388 1389 142.95 140.70 -44.30 32 11499 173R 174R C N 1408 1410 -59.99 -63.00 3.09 0.47 57.30 141.87 17.38 32 174R 174R N CA 1410 1411 -41.81 -41.10 38.00 33 11504 178A 179T C N 1445 1447 -136.09 -124.80 72.73 2.79 -63.20 125.82 20.69 33 179T 179T N CA 1447 1448 -144.65 143.50 -42.10 34 11505 179T 180A C N 1452 1454 128.73 -134.00 99.59 4.13 -62.50 -122.89 36.71 34 180A 180A N CA 1454 1455 125.65 147.00 -40.90 35 11507 181R 182A C N 1468 1470 -72.47 -68.20 29.28 2.21 -62.50 145.18 24.29 35 182A 182A N CA 1470 1471 174.27 145.30 -40.90 36 11508 182A 183L C N 1473 1475 -56.69 -70.70 24.38 1.51 -63.50 162.99 23.03 36 183L 183L N CA 1475 1476 121.64 141.60 -41.20 37 11510 184G 185V C N 1485 1487 -136.11 -125.40 28.26 1.09 -62.40 165.47 25.46 37 185V 185V N CA 1487 1488 169.45 143.30 -42.40 38 11511 185V 186G C N 1492 1494 50.73 78.70 84.37 1.38 -62.40 121.86 19.50 38 186G 186G N CA 1494 1495 -86.51 -166.10 -41.20 39 11560 234A 235D C N 1868 1870 -81.59 -96.50 19.90 0.83 -63.30 142.19 16.52 39 235D 235D N CA 1870 1871 101.01 114.20 -40.00 40 11561 235D 236G C N 1876 1878 98.54 82.20 31.81 0.88 -62.40 162.49 29.83 40 236G 236G N CA 1878 1879 -18.79 8.50 -41.20 41 11562 236G 237S C N 1880 1882 -128.09 -136.60 47.88 2.24 -64.10 153.10 9.62 41 237S 237S N CA 1882 1883 104.08 151.20 -35.00 42 11660 334L 335R C N 2630 2632 -100.72 -63.00 84.86 9.65 -63.00 84.86 9.65 42 335R 335R N CA 2632 2633 34.92 -41.10 -41.10 43 11679 353S 354A C N 2786 2788 75.51 55.40 29.16 1.48 -62.50 149.69 30.37 43 354A 354A N CA 2788 2789 17.09 38.20 -40.90 44 11688 362P 363H C N 2848 2850 -103.50 -63.20 90.37 9.62 -63.20 90.37 9.62 44 363H 363H N CA 2850 2851 38.58 -42.30 -42.30 45 11717 391L 392K C N 3074 3076 -140.26 -118.00 30.87 1.08 -62.90 176.55 27.56 45 392K 392K N CA 3076 3077 160.50 139.10 -40.80 46 11719 393E 394T C N 3092 3094 -114.07 -124.80 56.34 2.11 -63.20 139.87 15.21 46 394T 394T N CA 3094 3095 88.19 143.50 -42.10 47 11739 413L 414K C N 3254 3256 -164.31 -118.00 48.35 2.08 -62.90 -165.48 22.41 47 414K 414K N CA 3256 3257 125.19 139.10 -40.80 48 11742 416S 417K C N 3276 3278 -106.70 -118.00 16.53 0.84 -62.90 173.65 25.14 48 417K 417K N CA 3278 3279 151.17 139.10 -40.80 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 46 220 268 384 346 401 533 520 539 << 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 : 34184 34184 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7548 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 : 2482.7250 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 24.10467 1.000 2 Bond angle potential : 4555 1 14 2.106 2.106 394.3346 1.000 3 Stereochemical cosine torsion poten: 2082 0 85 49.261 49.261 754.7234 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.416 1.416 55.47968 1.000 5 Soft-sphere overlap restraints : 7548 0 0 0.004 0.004 11.57152 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) : 8511 0 7 0.345 0.345 255.4535 1.000 10 Distance restraints 2 (N-O) : 8284 0 5 0.415 0.415 345.8388 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 9.816 9.816 95.86452 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 1 76.660 76.660 102.2640 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 73.152 73.152 98.44358 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 71.586 71.586 84.01581 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 106.002 106.002 40.19413 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) : 3468 0 0 0.425 0.425 67.11317 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 52 38 27.591 60.712 49.13934 1.000 26 Distance restraints 4 (SDCH-SDCH) : 957 0 3 0.924 0.924 104.1843 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 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 3641 26E 26E N CA 198 199 124.36 107.00 17.36 4.99 107.00 17.36 4.99 ------------------------------------------------------------------------------------------------- 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 0.30 -179.18 179.48 41.71 -179.18 179.48 41.71 ------------------------------------------------------------------------------------------------- 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 -75.19 -78.10 7.17 0.24 -63.20 175.06 23.24 1 2T 2T N CA 9 10 143.25 149.80 -42.10 2 11328 2T 3Q C N 14 16 -85.05 -73.00 21.73 1.25 -63.80 162.31 25.00 2 3Q 3Q N CA 16 17 158.78 140.70 -40.30 3 11329 3Q 4E C N 23 25 -124.76 -117.80 15.73 0.62 -63.60 179.53 27.39 3 4E 4E N CA 25 26 150.90 136.80 -40.30 4 11330 4E 5Q C N 32 34 -128.38 -121.10 26.69 1.13 -63.80 167.29 28.00 4 5Q 5Q N CA 34 35 165.38 139.70 -40.30 5 11331 5Q 6A C N 41 43 -153.35 -134.00 32.39 1.15 -62.50 172.06 33.03 5 6A 6A N CA 43 44 172.98 147.00 -40.90 6 11345 19P 20F C N 152 154 49.86 58.10 8.71 0.98 -63.20 138.52 25.00 6 20F 20F N CA 154 155 35.74 32.90 -44.30 7 11348 22P 23G C N 175 177 -65.23 -62.40 8.87 1.48 82.20 158.47 12.16 7 23G 23G N CA 177 178 -49.61 -41.20 8.50 8 11352 26E 27D C N 205 207 -65.86 -70.90 9.19 0.69 -63.30 162.03 20.16 8 27D 27D N CA 207 208 157.99 150.30 -40.00 9 11353 27D 28P C N 213 215 -52.86 -58.70 13.63 0.80 -64.50 170.39 13.34 9 28P 28P N CA 215 216 -42.81 -30.50 147.20 10 11370 44W 45D C N 363 365 51.37 54.50 3.58 0.30 -63.30 141.34 24.00 10 45D 45D N CA 365 366 42.63 40.90 -40.00 11 11371 45D 46E C N 371 373 54.48 54.60 11.14 0.85 -63.60 150.83 25.85 11 46E 46E N CA 373 374 53.54 42.40 -40.30 12 11378 52L 53T C N 430 432 -126.69 -63.20 92.22 10.04 -63.20 92.22 10.04 12 53T 53T N CA 432 433 24.79 -42.10 -42.10 13 11394 68A 69V C N 569 571 -113.65 -62.40 82.84 9.23 -62.40 82.84 9.23 13 69V 69V N CA 571 572 22.68 -42.40 -42.40 14 11401 75E 76S C N 634 636 -73.85 -72.40 15.99 0.99 -64.10 171.75 11.90 14 76S 76S N CA 636 637 136.47 152.40 -35.00 15 11402 76S 77S C N 640 642 52.56 56.90 4.44 0.56 -64.10 136.28 17.90 15 77S 77S N CA 642 643 35.44 36.40 -35.00 16 11412 86E 87L C N 713 715 50.71 60.20 25.62 0.90 -63.50 148.29 27.05 16 87L 87L N CA 715 716 53.39 29.60 -41.20 17 11413 87L 88S C N 721 723 -134.88 -136.60 20.50 1.07 -64.10 168.92 17.29 17 88S 88S N CA 723 724 171.63 151.20 -35.00 18 11414 88S 89D C N 727 729 -113.51 -70.90 77.63 2.66 -63.30 116.23 17.59 18 89D 89D N CA 729 730 -144.82 150.30 -40.00 19 11415 89D 90M C N 735 737 -48.88 -73.00 90.76 5.79 -63.40 97.10 15.65 19 90M 90M N CA 737 738 55.51 143.00 -40.50 20 11416 90M 91K C N 743 745 -119.39 -62.90 88.56 10.47 -62.90 88.56 10.47 20 91K 91K N CA 745 746 27.40 -40.80 -40.80 21 11417 91K 92K C N 752 754 -125.94 -62.90 95.48 11.38 -62.90 95.48 11.38 21 92K 92K N CA 754 755 30.91 -40.80 -40.80 22 11418 92K 93Y C N 761 763 -124.07 -98.40 58.22 5.53 -63.50 134.01 18.74 22 93Y 93Y N CA 763 764 76.14 128.40 -43.40 23 11463 137R 138S C N 1124 1126 87.16 56.90 126.13 10.65 -64.10 -135.31 17.48 23 138S 138S N CA 1126 1127 158.85 36.40 -35.00 24 11466 140Q 141E C N 1143 1145 -69.52 -69.30 11.12 0.86 -63.60 171.79 22.59 24 141E 141E N CA 1145 1146 131.38 142.50 -40.30 25 11467 141E 142E C N 1152 1154 -164.14 -117.80 46.90 1.55 -63.60 -157.57 32.55 25 142E 142E N CA 1154 1155 144.00 136.80 -40.30 26 11488 162L 163K C N 1317 1319 -98.37 -62.90 65.69 7.59 -62.90 65.69 7.59 26 163K 163K N CA 1319 1320 14.49 -40.80 -40.80 27 11497 171K 172F C N 1386 1388 -85.14 -71.40 21.92 1.32 -63.20 159.44 23.62 27 172F 172F N CA 1388 1389 157.78 140.70 -44.30 28 11498 172F 173R C N 1397 1399 64.52 57.30 17.57 0.85 -63.00 142.27 25.88 28 173R 173R N CA 1399 1400 21.98 38.00 -41.10 29 11499 173R 174R C N 1408 1410 -131.10 -63.00 99.06 17.66 57.30 -131.41 15.87 29 174R 174R N CA 1410 1411 -113.03 -41.10 38.00 30 11504 178A 179T C N 1445 1447 -144.16 -124.80 75.09 2.68 -63.20 130.11 21.65 30 179T 179T N CA 1447 1448 -143.95 143.50 -42.10 31 11505 179T 180A C N 1452 1454 142.48 -134.00 83.52 2.80 -62.50 -127.70 46.06 31 180A 180A N CA 1454 1455 146.09 147.00 -40.90 32 11506 180A 181R C N 1457 1459 -115.45 -125.20 95.28 4.38 -63.00 101.52 11.49 32 181R 181R N CA 1459 1460 45.82 140.60 -41.10 33 11507 181R 182A C N 1468 1470 -170.36 -134.00 48.44 1.35 -62.50 176.81 34.63 33 182A 182A N CA 1470 1471 179.00 147.00 -40.90 34 11508 182A 183L C N 1473 1475 -64.34 -70.70 23.11 1.53 -63.50 160.59 22.25 34 183L 183L N CA 1475 1476 119.39 141.60 -41.20 35 11510 184G 185V C N 1485 1487 -132.80 -125.40 27.48 1.16 -62.40 163.74 25.04 35 185V 185V N CA 1487 1488 169.77 143.30 -42.40 36 11511 185V 186G C N 1492 1494 52.90 78.70 84.73 1.45 -62.40 123.48 19.86 36 186G 186G N CA 1494 1495 -85.39 -166.10 -41.20 37 11545 219N 220P C N 1754 1756 -48.54 -58.70 14.41 1.01 -64.50 172.83 13.75 37 220P 220P N CA 1756 1757 -40.71 -30.50 147.20 38 11546 220P 221L C N 1761 1763 -170.63 -108.50 64.87 2.91 -70.70 100.39 8.80 38 221L 221L N CA 1763 1764 151.17 132.50 141.60 39 11560 234A 235D C N 1868 1870 -83.60 -96.50 16.03 0.67 -63.30 146.09 16.90 39 235D 235D N CA 1870 1871 104.67 114.20 -40.00 40 11561 235D 236G C N 1876 1878 111.04 82.20 49.54 1.37 -62.40 173.70 31.39 40 236G 236G N CA 1878 1879 -31.78 8.50 -41.20 41 11562 236G 237S C N 1880 1882 -139.94 -136.60 32.34 1.70 -64.10 171.69 10.90 41 237S 237S N CA 1882 1883 119.03 151.20 -35.00 42 11629 303I 304G C N 2392 2394 -58.79 -62.40 7.57 1.32 82.20 147.42 11.12 42 304G 304G N CA 2394 2395 -34.55 -41.20 8.50 43 11660 334L 335R C N 2630 2632 -99.51 -63.00 85.34 9.73 -63.00 85.34 9.73 43 335R 335R N CA 2632 2633 36.04 -41.10 -41.10 44 11678 352T 353S C N 2780 2782 38.36 -72.40 125.69 10.08 -72.40 125.69 10.08 44 353S 353S N CA 2782 2783 -148.17 152.40 152.40 45 11679 353S 354A C N 2786 2788 -81.13 -68.20 62.83 5.51 -62.50 126.10 19.83 45 354A 354A N CA 2788 2789 83.82 145.30 -40.90 46 11683 357A 358Y C N 2810 2812 -100.41 -63.50 86.94 12.22 -63.50 86.94 12.22 46 358Y 358Y N CA 2812 2813 35.32 -43.40 -43.40 47 11688 362P 363H C N 2848 2850 -103.24 -63.20 88.00 9.36 -63.20 88.00 9.36 47 363H 363H N CA 2850 2851 36.05 -42.30 -42.30 48 11717 391L 392K C N 3074 3076 -145.75 -118.00 42.07 1.52 -62.90 170.03 27.03 48 392K 392K N CA 3076 3077 170.72 139.10 -40.80 49 11719 393E 394T C N 3092 3094 -114.92 -124.80 45.41 1.67 -63.20 150.44 16.46 49 394T 394T N CA 3094 3095 99.17 143.50 -42.10 50 11739 413L 414K C N 3254 3256 17.70 -70.20 89.65 6.94 -62.90 -179.78 20.70 50 414K 414K N CA 3256 3257 158.01 140.40 -40.80 51 11741 415P 416S C N 3270 3272 -32.57 -72.40 43.79 2.51 -64.10 172.11 14.57 51 416S 416S N CA 3272 3273 134.20 152.40 -35.00 52 11742 416S 417K C N 3276 3278 59.92 56.60 6.70 0.73 -62.90 149.49 26.00 52 417K 417K N CA 3278 3279 44.43 38.60 -40.80 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 16 44 218 276 417 360 411 533 532 604 << end of ENERGY. Dynamically allocated memory at finish [B,kB,MB]: 17311335 16905.601 16.509 Starting time : 2000/12/06 17:57:11.191 Closing time : 2000/12/06 18:28:50.037 Total CPU time [seconds] : 0.00