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 16:54:47.636 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 ---------------------------------------------- 44 1 40 43 F Y 10.089 143 1 132 135 G Q 9.308 189 1 178 191 L G 22.984 256 1 245 248 S R 8.580 305 1 294 312 P G 9.644 391 1 380 388 T S 17.456 END OF TABLE delete__443_> Restraints marked for deletion were removed. Total number of restraints before, now: 36178 33169 >> 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 : 33169 33169 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7485 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 : 2924.6572 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 0.006 0.006 36.40106 1.000 2 Bond angle potential : 4555 0 9 1.998 1.998 354.1743 1.000 3 Stereochemical cosine torsion poten: 2082 0 62 47.547 47.547 717.4268 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.203 1.203 38.78476 1.000 5 Soft-sphere overlap restraints : 7485 0 1 0.004 0.004 11.25710 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) : 8293 4 34 0.659 0.659 574.6606 1.000 10 Distance restraints 2 (N-O) : 8117 5 41 0.671 0.671 622.9014 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 0 5 4.418 4.418 96.23611 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 78.657 78.657 94.18780 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 1 71.621 71.621 97.59444 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 1 76.583 76.583 84.91233 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 96.424 96.424 37.15493 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) : 3180 0 0 0.427 0.427 39.14446 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 59 47 30.153 63.796 63.20648 1.000 26 Distance restraints 4 (SDCH-SDCH) : 615 0 2 1.058 1.058 56.61492 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 9 : Distance restraints 1 (CA-CA) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 13190 15F 184G CA CA 109 1484 18.99 12.02 6.97 5.19 12.02 6.97 5.19 2 13227 18K 184G CA CA 139 1484 13.64 7.49 6.14 6.06 7.49 6.14 6.06 3 13243 19P 184G CA CA 148 1484 16.83 10.71 6.12 4.55 10.71 6.12 4.55 4 13264 20F 184G CA CA 155 1484 17.16 11.45 5.71 4.53 11.45 5.71 4.53 ------------------------------------------------------------------------------------------------- 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 21391 15F 19P N O 108 153 5.12 2.76 2.36 4.75 2.76 2.36 4.75 2 22509 77S 73E N O 642 612 5.33 2.94 2.39 5.11 2.94 2.39 5.11 3 24518 184G 18K N O 1483 146 15.87 8.70 7.17 5.94 8.70 7.17 5.94 4 24519 184G 20F N O 1483 164 17.02 10.82 6.20 4.69 10.82 6.20 4.69 5 28731 385R 284P N O 3013 2236 10.66 7.71 2.95 4.83 7.71 2.95 4.83 ------------------------------------------------------------------------------------------------- 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 -123.54 -124.80 14.37 0.58 -63.20 -178.40 19.95 1 2T 2T N CA 9 10 129.18 143.50 -42.10 2 11329 3Q 4E C N 23 25 -139.15 -63.60 95.83 16.43 -63.60 95.83 16.43 2 4E 4E N CA 25 26 -99.26 -40.30 -40.30 3 11330 4E 5Q C N 32 34 -87.13 -73.00 29.02 1.68 -63.80 155.41 24.10 3 5Q 5Q N CA 34 35 166.05 140.70 -40.30 4 11343 17F 18K C N 136 138 -131.00 -118.00 50.02 2.56 -62.90 148.18 17.02 4 18K 18K N CA 138 139 90.80 139.10 -40.80 5 11345 19P 20F C N 152 154 71.03 58.10 44.12 2.50 -63.20 138.72 24.08 5 20F 20F N CA 154 155 -9.29 32.90 -44.30 6 11347 21A 22P C N 168 170 -70.78 -64.50 15.61 0.92 -58.70 168.44 14.91 6 22P 22P N CA 170 171 161.49 147.20 -30.50 7 11348 22P 23G C N 175 177 95.69 82.20 34.48 1.05 -62.40 159.11 29.08 7 23G 23G N CA 177 178 -23.23 8.50 -41.20 8 11349 23G 24Y C N 179 181 -98.13 -98.40 70.69 7.52 -63.50 106.88 15.37 8 24Y 24Y N CA 181 182 57.71 128.40 -43.40 9 11350 24Y 25A C N 191 193 -62.98 -62.50 0.49 0.09 -134.00 -173.85 11.48 9 25A 25A N CA 193 194 -40.93 -40.90 147.00 10 11370 44W 45D C N 363 365 -52.16 -70.90 24.91 1.08 -63.30 174.25 22.20 10 45D 45D N CA 365 366 133.89 150.30 -40.00 11 11371 45D 46E C N 371 373 41.82 54.60 22.42 1.17 -63.60 146.07 24.82 11 46E 46E N CA 373 374 60.82 42.40 -40.30 12 11372 46E 47G C N 380 382 146.12 -167.20 48.61 0.71 82.20 -169.32 12.28 12 47G 47G N CA 382 383 -171.85 174.60 8.50 13 11378 52L 53T C N 430 432 -125.17 -63.20 64.27 8.99 -63.20 64.27 8.99 13 53T 53T N CA 432 433 -25.07 -42.10 -42.10 14 11398 72E 73E C N 602 604 -64.73 -69.30 20.18 1.69 -63.60 157.55 21.07 14 73E 73E N CA 604 605 162.15 142.50 -40.30 15 11399 73E 74W C N 611 613 79.81 58.80 78.60 2.69 -63.00 142.82 23.87 15 74W 74W N CA 613 614 -42.74 33.00 -44.20 16 11408 82S 83A C N 684 686 75.98 -68.20 160.55 15.50 -62.50 172.68 27.67 16 83A 83A N CA 686 687 -144.06 145.30 -40.90 17 11409 83A 84I C N 689 691 -104.82 -120.60 73.31 3.59 -63.40 110.38 16.95 17 84I 84I N CA 691 692 58.71 130.30 -43.60 18 11412 86E 87L C N 713 715 -3.28 -70.70 86.90 5.77 -63.50 141.43 23.36 18 87L 87L N CA 715 716 86.77 141.60 -41.20 19 11413 87L 88S C N 721 723 -15.87 -72.40 64.47 3.54 -64.10 163.67 15.21 19 88S 88S N CA 723 724 121.40 152.40 -35.00 20 11414 88S 89D C N 727 729 -52.02 -96.50 45.73 1.88 -63.30 144.03 18.48 20 89D 89D N CA 729 730 103.59 114.20 -40.00 21 11415 89D 90M C N 735 737 -133.22 -125.60 52.98 2.36 -63.40 144.55 27.01 21 90M 90M N CA 737 738 -167.07 140.50 -40.50 22 11416 90M 91K C N 743 745 -61.73 -70.20 37.14 2.49 -62.90 145.04 18.90 22 91K 91K N CA 745 746 104.24 140.40 -40.80 23 11417 91K 92K C N 752 754 59.53 56.60 12.00 0.66 -62.90 139.93 24.44 23 92K 92K N CA 754 755 26.96 38.60 -40.80 24 11418 92K 93Y C N 761 763 -132.23 -124.30 8.61 0.71 -63.50 -171.57 26.82 24 93Y 93Y N CA 763 764 132.05 135.40 -43.40 25 11419 93Y 94G C N 773 775 82.83 78.70 78.62 2.07 -62.40 -146.43 39.34 25 94G 94G N CA 775 776 115.39 -166.10 -41.20 26 11439 113S 114F C N 928 930 -109.93 -63.20 90.22 10.22 -63.20 90.22 10.22 26 114F 114F N CA 930 931 32.87 -44.30 -44.30 27 11463 137R 138S C N 1124 1126 -57.99 -72.40 14.45 1.00 -64.10 173.85 12.25 27 138S 138S N CA 1126 1127 151.25 152.40 -35.00 28 11464 138S 139G C N 1130 1132 117.59 78.70 90.10 1.34 -62.40 -123.23 44.28 28 139G 139G N CA 1132 1133 112.62 -166.10 -41.20 29 11488 162L 163K C N 1317 1319 -145.02 -62.90 99.72 13.01 -62.90 99.72 13.01 29 163K 163K N CA 1319 1320 15.77 -40.80 -40.80 30 11489 163K 164V C N 1326 1328 63.08 55.90 8.79 0.63 -125.40 -156.85 10.94 30 164V 164V N CA 1328 1329 34.44 39.50 143.30 31 11507 181R 182A C N 1468 1470 -66.07 -68.20 4.58 0.30 -62.50 177.89 29.33 31 182A 182A N CA 1470 1471 141.25 145.30 -40.90 32 11508 182A 183L C N 1473 1475 178.51 -108.50 87.39 3.86 -63.50 -178.25 32.27 32 183L 183L N CA 1475 1476 -179.44 132.50 -41.20 33 11509 183L 184G C N 1481 1483 -173.93 -167.20 90.02 3.60 82.20 128.90 10.06 33 184G 184G N CA 1483 1484 84.83 174.60 8.50 34 11516 190R 191V C N 1529 1531 -86.73 -125.40 70.78 2.32 -62.40 128.73 15.03 34 191V 191V N CA 1531 1532 84.01 143.30 -42.40 35 11543 217R 218R C N 1735 1737 -75.41 -125.20 53.84 1.69 -63.00 161.70 21.03 35 218R 218R N CA 1737 1738 120.12 140.60 -41.10 36 11544 218R 219N C N 1746 1748 53.07 55.90 15.26 0.87 -63.20 150.52 24.59 36 219N 219N N CA 1748 1749 54.50 39.50 -41.10 37 11548 222E 223N C N 1778 1780 79.59 55.90 36.68 2.01 -63.20 152.17 24.77 37 223N 223N N CA 1780 1781 11.50 39.50 -41.10 38 11560 234A 235D C N 1868 1870 -77.88 -96.50 50.73 2.14 -63.30 108.00 12.51 38 235D 235D N CA 1870 1871 67.01 114.20 -40.00 39 11562 236G 237S C N 1880 1882 -87.58 -72.40 24.72 1.14 -64.10 154.88 12.76 39 237S 237S N CA 1882 1883 171.91 152.40 -35.00 40 11608 282A 283E C N 2219 2221 -141.50 -117.80 38.81 2.11 -63.60 165.81 19.19 40 283E 283E N CA 2221 2222 106.07 136.80 -40.30 41 11609 283E 284P C N 2228 2230 -56.74 -64.50 29.70 1.86 -58.70 149.04 12.48 41 284P 284P N CA 2230 2231 118.53 147.20 -30.50 42 11640 314E 315Y C N 2482 2484 51.24 55.90 5.87 0.71 -63.50 139.49 26.42 42 315Y 315Y N CA 2484 2485 35.93 39.50 -43.40 43 11642 316C 317G C N 2500 2502 153.15 82.20 80.34 3.59 -62.40 144.95 25.38 43 317G 317G N CA 2502 2503 -29.18 8.50 -41.20 44 11660 334L 335R C N 2630 2632 -110.32 -125.20 88.83 3.94 -63.00 105.35 11.97 44 335R 335R N CA 2632 2633 53.02 140.60 -41.10 45 11661 335R 336D C N 2641 2643 -62.68 -63.30 8.81 1.05 -96.50 166.46 7.01 45 336D 336D N CA 2643 2644 -48.79 -40.00 114.20 46 11662 336D 337G C N 2649 2651 94.80 82.20 53.69 1.98 -62.40 157.22 27.98 46 337G 337G N CA 2651 2652 -43.69 8.50 -41.20 47 11666 340F 341S C N 2678 2680 132.50 -136.60 116.32 3.60 -64.10 -167.80 25.19 47 341S 341S N CA 2680 2681 -136.22 151.20 -35.00 48 11667 341S 342R C N 2684 2686 -82.29 -125.20 61.18 1.87 -63.00 139.44 17.61 48 342R 342R N CA 2686 2687 97.00 140.60 -41.10 49 11674 348V 349R C N 2743 2745 -73.86 -125.20 64.43 1.90 -63.00 143.19 18.64 49 349R 349R N CA 2745 2746 101.68 140.60 -41.10 50 11675 349R 350R C N 2754 2756 -151.60 -125.20 63.33 2.39 -63.00 149.75 26.03 50 350R 350R N CA 2756 2757 -161.83 140.60 -41.10 51 11676 350R 351D C N 2765 2767 -159.03 -96.50 125.60 5.28 -63.30 136.19 22.62 51 351D 351D N CA 2767 2768 -136.87 114.20 -40.00 52 11677 351D 352T C N 2773 2775 -143.44 -124.80 48.68 1.60 -63.20 152.29 24.63 52 352T 352T N CA 2775 2776 -171.54 143.50 -42.10 53 11678 352T 353S C N 2780 2782 76.47 56.90 76.67 3.46 -64.10 140.60 17.94 53 353S 353S N CA 2782 2783 -37.73 36.40 -35.00 54 11683 357A 358Y C N 2810 2812 -107.77 -98.40 73.16 7.68 -63.50 108.67 15.33 54 358Y 358Y N CA 2812 2813 55.84 128.40 -43.40 55 11691 365C 366P C N 2871 2873 -81.49 -64.50 39.79 3.88 -58.70 143.54 10.13 55 366P 366P N CA 2873 2874 111.22 147.20 -30.50 56 11692 366P 367G C N 2878 2880 137.43 82.20 57.36 3.18 -62.40 163.78 27.67 56 367G 367G N CA 2880 2881 -6.99 8.50 -41.20 57 11718 392K 393E C N 3083 3085 59.43 54.60 10.74 1.20 -63.60 153.80 26.40 57 393E 393E N CA 3085 3086 51.99 42.40 -40.30 58 11733 407E 408S C N 3209 3211 65.01 56.90 19.69 0.80 -64.10 139.74 18.66 58 408S 408S N CA 3211 3212 18.46 36.40 -35.00 59 11742 416S 417K C N 3276 3278 -170.48 -118.00 101.17 3.96 56.60 -141.84 12.19 59 417K 417K N CA 3278 3279 -134.40 139.10 38.60 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 52 219 324 413 353 423 540 578 574 << 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 : 33169 33169 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7809 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 : 3120.2960 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 0.006 0.006 38.62277 1.000 2 Bond angle potential : 4555 0 12 2.061 2.061 376.5181 1.000 3 Stereochemical cosine torsion poten: 2082 0 59 46.687 46.687 700.3814 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.181 1.181 38.17687 1.000 5 Soft-sphere overlap restraints : 7809 0 0 0.003 0.003 7.834699 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) : 8293 4 36 0.660 0.660 589.0867 1.000 10 Distance restraints 2 (N-O) : 8117 6 58 0.709 0.709 744.0021 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 0 5 4.509 4.509 100.2069 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 2 81.075 81.075 106.8420 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 80.538 80.538 106.6035 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 75.036 75.036 86.58406 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 110.889 110.889 36.46021 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) : 3180 0 0 0.450 0.450 51.92352 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 55 48 31.211 64.829 66.91553 1.000 26 Distance restraints 4 (SDCH-SDCH) : 615 0 2 1.147 1.147 70.13760 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 9 : Distance restraints 1 (CA-CA) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 13190 15F 184G CA CA 109 1484 19.24 12.02 7.22 5.38 12.02 7.22 5.38 2 13227 18K 184G CA CA 139 1484 13.91 7.49 6.42 6.33 7.49 6.42 6.33 3 13243 19P 184G CA CA 148 1484 17.08 10.71 6.38 4.75 10.71 6.38 4.75 4 13264 20F 184G CA CA 155 1484 17.14 11.45 5.69 4.51 11.45 5.69 4.51 ------------------------------------------------------------------------------------------------- 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 21391 15F 19P N O 108 153 5.13 2.76 2.37 4.77 2.76 2.37 4.77 2 24517 184G 17F N O 1483 137 16.51 9.42 7.09 4.72 9.42 7.09 4.72 3 24518 184G 18K N O 1483 146 15.96 8.70 7.27 6.02 8.70 7.27 6.02 4 24519 184G 20F N O 1483 164 17.00 10.82 6.18 4.68 10.82 6.18 4.68 5 28731 385R 284P N O 3013 2236 10.54 7.71 2.83 4.63 7.71 2.83 4.63 ------------------------------------------------------------------------------------------------- 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 -53.11 -78.10 25.07 1.56 -63.20 166.51 20.70 1 2T 2T N CA 9 10 151.69 149.80 -42.10 2 11329 3Q 4E C N 23 25 -65.78 -69.30 8.21 0.50 -63.60 175.39 23.27 2 4E 4E N CA 25 26 135.08 142.50 -40.30 3 11330 4E 5Q C N 32 34 66.96 -73.00 141.56 10.48 -63.80 -155.12 26.38 3 5Q 5Q N CA 34 35 161.97 140.70 -40.30 4 11341 15F 16D C N 117 119 -69.96 -63.30 76.10 9.81 -63.30 76.10 9.81 4 16D 16D N CA 119 120 -115.81 -40.00 -40.00 5 11343 17F 18K C N 136 138 -113.13 -118.00 58.64 2.78 -62.90 131.45 15.17 5 18K 18K N CA 138 139 80.67 139.10 -40.80 6 11345 19P 20F C N 152 154 72.64 58.10 48.87 2.76 -63.20 139.23 23.99 6 20F 20F N CA 154 155 -13.76 32.90 -44.30 7 11347 21A 22P C N 168 170 -70.19 -64.50 16.50 0.99 -58.70 167.21 14.76 7 22P 22P N CA 170 171 162.68 147.20 -30.50 8 11348 22P 23G C N 175 177 95.34 82.20 46.50 1.61 -62.40 157.82 28.39 8 23G 23G N CA 177 178 -36.10 8.50 -41.20 9 11370 44W 45D C N 363 365 5.35 -70.90 85.27 7.16 -63.30 148.38 15.74 9 45D 45D N CA 365 366 -171.54 150.30 -40.00 10 11372 46E 47G C N 380 382 -76.07 -80.20 5.34 0.20 82.20 -133.37 7.00 10 47G 47G N CA 382 383 170.72 174.10 8.50 11 11378 52L 53T C N 430 432 -127.24 -63.20 70.17 9.10 -63.20 70.17 9.10 11 53T 53T N CA 432 433 -13.42 -42.10 -42.10 12 11394 68A 69V C N 569 571 -59.23 -62.40 7.70 1.17 -125.40 -169.46 7.54 12 69V 69V N CA 571 572 -35.38 -42.40 143.30 13 11395 69V 70S C N 576 578 49.48 -72.40 124.12 8.13 -136.60 175.35 7.55 13 70S 70S N CA 578 579 128.89 152.40 151.20 14 11408 82S 83A C N 684 686 75.73 -68.20 157.25 15.08 -62.50 176.93 28.09 14 83A 83A N CA 686 687 -151.34 145.30 -40.90 15 11409 83A 84I C N 689 691 -110.52 -120.60 46.81 2.30 -63.40 136.58 21.04 15 84I 84I N CA 691 692 84.59 130.30 -43.60 16 11412 86E 87L C N 713 715 -61.82 -70.70 8.88 0.81 -63.50 177.15 24.50 16 87L 87L N CA 715 716 141.65 141.60 -41.20 17 11413 87L 88S C N 721 723 -164.38 -136.60 40.64 1.33 -64.10 175.58 19.96 17 88S 88S N CA 723 724 -179.13 151.20 -35.00 18 11414 88S 89D C N 727 729 -90.17 -70.90 71.14 2.65 -63.30 104.73 14.66 18 89D 89D N CA 729 730 -141.23 150.30 -40.00 19 11416 90M 91K C N 743 745 -167.83 -118.00 75.49 2.73 -62.90 161.96 27.13 19 91K 91K N CA 745 746 -164.18 139.10 -40.80 20 11417 91K 92K C N 752 754 71.48 56.60 35.22 1.77 -62.90 142.52 24.77 20 92K 92K N CA 754 755 6.67 38.60 -40.80 21 11418 92K 93Y C N 761 763 -148.93 -124.30 52.30 2.06 -63.50 159.81 29.39 21 93Y 93Y N CA 763 764 -178.46 135.40 -43.40 22 11419 93Y 94G C N 773 775 62.35 82.20 62.54 2.07 -62.40 165.67 30.95 22 94G 94G N CA 775 776 67.81 8.50 -41.20 23 11439 113S 114F C N 928 930 -110.92 -63.20 87.87 9.93 -63.20 87.87 9.93 23 114F 114F N CA 930 931 29.48 -44.30 -44.30 24 11463 137R 138S C N 1124 1126 -60.29 -72.40 21.58 1.65 -64.10 154.77 10.99 24 138S 138S N CA 1126 1127 170.27 152.40 -35.00 25 11464 138S 139G C N 1130 1132 122.54 78.70 44.29 2.07 -62.40 -141.21 41.15 25 139G 139G N CA 1132 1133 -172.43 -166.10 -41.20 26 11465 139G 140Q C N 1134 1136 -108.03 -121.10 89.11 4.43 -63.80 101.95 17.30 26 140Q 140Q N CA 1136 1137 -132.15 139.70 -40.30 27 11488 162L 163K C N 1317 1319 -150.55 -62.90 110.28 14.10 -62.90 110.28 14.10 27 163K 163K N CA 1319 1320 26.12 -40.80 -40.80 28 11489 163K 164V C N 1326 1328 56.18 55.90 2.48 0.15 -125.40 -152.33 11.08 28 164V 164V N CA 1328 1329 37.04 39.50 143.30 29 11507 181R 182A C N 1468 1470 -71.65 -68.20 8.60 0.80 -62.50 178.56 28.83 29 182A 182A N CA 1470 1471 137.43 145.30 -40.90 30 11508 182A 183L C N 1473 1475 -162.99 -108.50 83.33 3.81 -63.50 158.39 27.96 30 183L 183L N CA 1475 1476 -164.45 132.50 -41.20 31 11509 183L 184G C N 1481 1483 -122.43 -80.20 42.57 2.98 82.20 -136.80 17.07 31 184G 184G N CA 1483 1484 168.75 174.10 8.50 32 11511 185V 186G C N 1492 1494 -86.02 -80.20 32.07 1.56 82.20 -144.90 7.69 32 186G 186G N CA 1494 1495 142.56 174.10 8.50 33 11544 218R 219N C N 1746 1748 -114.13 -119.90 27.83 1.12 -63.20 159.23 17.62 33 219N 219N N CA 1748 1749 109.77 137.00 -41.10 34 11548 222E 223N C N 1778 1780 76.56 55.90 30.82 1.74 -63.20 151.21 24.71 34 223N 223N N CA 1780 1781 16.63 39.50 -41.10 35 11561 235D 236G C N 1876 1878 -89.49 -80.20 55.42 1.73 82.20 -138.61 17.22 35 236G 236G N CA 1878 1879 -131.26 174.10 8.50 36 11562 236G 237S C N 1880 1882 -82.30 -72.40 17.81 0.81 -64.10 158.84 12.68 36 237S 237S N CA 1882 1883 167.21 152.40 -35.00 37 11608 282A 283E C N 2219 2221 -139.29 -117.80 42.99 2.36 -63.60 159.04 18.40 37 283E 283E N CA 2221 2222 99.57 136.80 -40.30 38 11609 283E 284P C N 2228 2230 -56.27 -64.50 33.90 2.14 -58.70 144.83 12.17 38 284P 284P N CA 2230 2231 114.31 147.20 -30.50 39 11613 287M 288R C N 2255 2257 -64.83 -125.20 61.46 2.76 -63.00 166.81 22.66 39 288R 288R N CA 2257 2258 152.10 140.60 -41.10 40 11614 288R 289N C N 2266 2268 73.49 55.90 68.85 3.66 -63.20 137.40 21.40 40 289N 289N N CA 2268 2269 -27.07 39.50 -41.10 41 11647 321K 322K C N 2532 2534 -53.51 -62.90 28.87 3.36 -118.00 165.85 8.58 41 322K 322K N CA 2534 2535 -68.10 -40.80 139.10 42 11648 322K 323G C N 2541 2543 -61.13 -62.40 18.20 2.78 82.20 146.76 10.82 42 323G 323G N CA 2543 2544 -23.04 -41.20 8.50 43 11665 339V 340F C N 2667 2669 -152.45 -124.20 28.93 0.95 -63.20 -171.38 31.88 43 340F 340F N CA 2669 2670 149.53 143.30 -44.30 44 11667 341S 342R C N 2684 2686 -102.58 -125.20 56.22 2.14 -63.00 136.11 16.12 44 342R 342R N CA 2686 2687 89.13 140.60 -41.10 45 11674 348V 349R C N 2743 2745 -63.45 -125.20 70.69 2.12 -63.00 147.30 19.87 45 349R 349R N CA 2745 2746 106.20 140.60 -41.10 46 11675 349R 350R C N 2754 2756 -170.54 -125.20 78.70 2.63 -63.00 156.69 27.93 46 350R 350R N CA 2756 2757 -155.07 140.60 -41.10 47 11676 350R 351D C N 2765 2767 108.79 -96.50 154.95 6.33 -63.30 -123.12 39.58 47 351D 351D N CA 2767 2768 122.79 114.20 -40.00 48 11677 351D 352T C N 2773 2775 -162.51 -124.80 47.67 1.66 -63.20 175.95 28.80 48 352T 352T N CA 2775 2776 172.66 143.50 -42.10 49 11683 357A 358Y C N 2810 2812 -107.04 -98.40 71.58 7.52 -63.50 109.75 15.51 49 358Y 358Y N CA 2812 2813 57.34 128.40 -43.40 50 11688 362P 363H C N 2848 2850 -99.86 -63.20 80.90 8.61 -63.20 80.90 8.61 50 363H 363H N CA 2850 2851 29.81 -42.30 -42.30 51 11717 391L 392K C N 3074 3076 -104.13 -118.00 17.80 0.61 -62.90 173.71 20.67 51 392K 392K N CA 3076 3077 127.95 139.10 -40.80 52 11718 392K 393E C N 3083 3085 -61.51 -69.30 33.34 2.26 -63.60 150.40 20.17 52 393E 393E N CA 3085 3086 110.09 142.50 -40.30 53 11720 394T 395P C N 3099 3101 -75.37 -58.70 30.82 1.84 -64.50 152.16 11.94 53 395P 395P N CA 3101 3102 -4.57 -30.50 147.20 54 11732 406I 407E C N 3200 3202 -58.42 -63.60 14.21 1.67 -117.80 179.75 9.78 54 407E 407E N CA 3202 3203 -53.54 -40.30 136.80 55 11733 407E 408S C N 3209 3211 -121.11 -136.60 96.13 4.53 -64.10 107.66 7.25 55 408S 408S N CA 3211 3212 56.32 151.20 -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 3 29 52 257 329 425 374 451 539 597 603 << 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 : 33169 33169 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7616 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 : 3166.6252 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 0.007 0.007 42.74073 1.000 2 Bond angle potential : 4555 0 7 2.049 2.049 365.8121 1.000 3 Stereochemical cosine torsion poten: 2082 0 69 47.994 47.994 728.4440 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.200 1.200 39.06393 1.000 5 Soft-sphere overlap restraints : 7616 0 0 0.004 0.004 15.48426 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) : 8293 5 46 0.687 0.687 684.2053 1.000 10 Distance restraints 2 (N-O) : 8117 5 48 0.680 0.680 655.0411 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 0 5 4.200 4.200 86.96146 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 5 77.582 77.582 111.5570 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 79.056 79.056 117.4149 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 76.133 76.133 91.96591 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 107.785 107.785 38.18269 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) : 3180 0 0 0.444 0.444 45.90025 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 58 51 33.506 62.695 92.80662 1.000 26 Distance restraints 4 (SDCH-SDCH) : 615 0 2 1.001 1.001 51.04433 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 9 : Distance restraints 1 (CA-CA) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 13190 15F 184G CA CA 109 1484 19.55 12.02 7.53 5.61 12.02 7.53 5.61 2 13227 18K 184G CA CA 139 1484 13.84 7.49 6.35 6.26 7.49 6.35 6.26 3 13243 19P 184G CA CA 148 1484 17.24 10.71 6.54 4.86 10.71 6.54 4.86 4 13264 20F 184G CA CA 155 1484 17.72 11.45 6.27 4.96 11.45 6.27 4.96 5 14835 78A 402A CA CA 649 3160 12.43 9.44 2.99 4.90 9.44 2.99 4.90 ------------------------------------------------------------------------------------------------- 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 21391 15F 19P N O 108 153 5.26 2.76 2.50 5.04 2.76 2.50 5.04 2 24517 184G 17F N O 1483 137 16.40 9.42 6.99 4.65 9.42 6.99 4.65 3 24518 184G 18K N O 1483 146 16.26 8.70 7.56 6.26 8.70 7.56 6.26 4 24519 184G 20F N O 1483 164 17.51 10.82 6.69 5.07 10.82 6.69 5.07 5 28731 385R 284P N O 3013 2236 10.61 7.71 2.89 4.73 7.71 2.89 4.73 ------------------------------------------------------------------------------------------------- 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 -87.17 -73.00 26.53 1.53 -63.80 158.31 24.52 1 3Q 3Q N CA 16 17 163.12 140.70 -40.30 2 11329 3Q 4E C N 23 25 70.73 -69.30 151.30 13.21 -63.60 -179.95 21.83 2 4E 4E N CA 25 26 -160.20 142.50 -40.30 3 11330 4E 5Q C N 32 34 -75.04 -73.00 12.51 0.78 -63.80 167.03 25.16 3 5Q 5Q N CA 34 35 153.04 140.70 -40.30 4 11341 15F 16D C N 117 119 -68.47 -70.90 28.94 1.55 -63.30 140.96 17.72 4 16D 16D N CA 119 120 179.14 150.30 -40.00 5 11342 16D 17F C N 125 127 74.60 -63.20 156.17 20.23 -63.20 156.17 20.23 5 17F 17F N CA 127 128 -117.79 -44.30 -44.30 6 11343 17F 18K C N 136 138 -101.65 -118.00 34.64 1.39 -62.90 154.31 18.29 6 18K 18K N CA 138 139 108.57 139.10 -40.80 7 11345 19P 20F C N 152 154 71.94 58.10 43.69 2.41 -63.20 139.79 24.29 7 20F 20F N CA 154 155 -8.54 32.90 -44.30 8 11349 23G 24Y C N 179 181 -97.88 -98.40 62.63 6.66 -63.50 114.45 16.56 8 24Y 24Y N CA 181 182 65.77 128.40 -43.40 9 11370 44W 45D C N 363 365 -78.25 -70.90 30.87 1.19 -63.30 140.51 18.28 9 45D 45D N CA 365 366 -179.71 150.30 -40.00 10 11371 45D 46E C N 371 373 60.32 54.60 6.23 0.56 -63.60 147.64 25.40 10 46E 46E N CA 373 374 39.95 42.40 -40.30 11 11372 46E 47G C N 380 382 95.74 78.70 22.72 1.24 82.20 160.15 7.09 11 47G 47G N CA 382 383 -151.08 -166.10 8.50 12 11378 52L 53T C N 430 432 -125.56 -63.20 71.67 8.86 -63.20 71.67 8.86 12 53T 53T N CA 432 433 -6.78 -42.10 -42.10 13 11403 77S 78A C N 646 648 61.54 -68.20 147.29 10.03 -62.50 170.15 34.12 13 78A 78A N CA 648 649 75.58 145.30 -40.90 14 11404 78A 79E C N 651 653 -9.69 -69.30 91.61 5.14 -63.60 125.42 19.74 14 79E 79E N CA 653 654 72.94 142.50 -40.30 15 11405 79E 80Y C N 660 662 14.06 -98.40 114.97 5.29 -63.50 167.03 30.27 15 80Y 80Y N CA 662 663 104.52 128.40 -43.40 16 11406 80Y 81S C N 672 674 57.06 56.90 10.80 0.67 -64.10 135.47 17.99 16 81S 81S N CA 674 675 25.60 36.40 -35.00 17 11408 82S 83A C N 684 686 74.64 -68.20 157.33 15.13 -62.50 174.46 27.76 17 83A 83A N CA 686 687 -148.74 145.30 -40.90 18 11409 83A 84I C N 689 691 -105.25 -120.60 80.24 4.00 -63.40 103.94 15.91 18 84I 84I N CA 691 692 51.54 130.30 -43.60 19 11412 86E 87L C N 713 715 -74.28 -70.70 4.14 0.30 -63.50 175.45 24.99 19 87L 87L N CA 715 716 143.68 141.60 -41.20 20 11413 87L 88S C N 721 723 160.46 -136.60 73.58 2.24 -64.10 -168.30 23.58 20 88S 88S N CA 723 724 -170.68 151.20 -35.00 21 11414 88S 89D C N 727 729 -77.51 -70.90 20.01 0.71 -63.30 151.48 19.58 21 89D 89D N CA 729 730 169.19 150.30 -40.00 22 11416 90M 91K C N 743 745 -76.10 -70.20 80.49 5.69 -62.90 99.41 13.67 22 91K 91K N CA 745 746 -139.33 140.40 -40.80 23 11417 91K 92K C N 752 754 -75.07 -70.20 65.29 4.84 -62.90 116.73 14.53 23 92K 92K N CA 754 755 75.29 140.40 -40.80 24 11418 92K 93Y C N 761 763 -153.62 -124.30 52.29 2.09 -63.50 164.74 30.37 24 93Y 93Y N CA 763 764 178.69 135.40 -43.40 25 11419 93Y 94G C N 773 775 61.84 82.20 68.89 2.35 -62.40 169.65 31.58 25 94G 94G N CA 775 776 74.32 8.50 -41.20 26 11420 94G 95L C N 777 779 -81.27 -108.50 88.16 4.43 -63.50 91.59 11.82 26 95L 95L N CA 779 780 48.65 132.50 -41.20 27 11439 113S 114F C N 928 930 -111.42 -63.20 92.99 10.53 -63.20 92.99 10.53 27 114F 114F N CA 930 931 35.21 -44.30 -44.30 28 11463 137R 138S C N 1124 1126 -60.48 -72.40 20.69 1.59 -64.10 155.72 11.07 28 138S 138S N CA 1126 1127 169.32 152.40 -35.00 29 11464 138S 139G C N 1130 1132 120.81 78.70 42.99 1.93 -62.40 -138.43 41.66 29 139G 139G N CA 1132 1133 -174.76 -166.10 -41.20 30 11465 139G 140Q C N 1134 1136 -117.24 -63.80 90.04 15.89 -63.80 90.04 15.89 30 140Q 140Q N CA 1136 1137 -112.77 -40.30 -40.30 31 11488 162L 163K C N 1317 1319 -147.15 -62.90 103.98 13.44 -62.90 103.98 13.44 31 163K 163K N CA 1319 1320 20.13 -40.80 -40.80 32 11489 163K 164V C N 1326 1328 63.46 55.90 8.54 0.70 -125.40 -157.76 10.88 32 164V 164V N CA 1328 1329 35.53 39.50 143.30 33 11507 181R 182A C N 1468 1470 -72.28 -68.20 7.81 0.75 -62.50 179.81 29.00 33 182A 182A N CA 1470 1471 138.65 145.30 -40.90 34 11508 182A 183L C N 1473 1475 176.95 -108.50 87.58 3.86 -63.50 -175.64 32.73 34 183L 183L N CA 1475 1476 178.45 132.50 -41.20 35 11509 183L 184G C N 1481 1483 -168.01 -167.20 85.27 3.35 82.20 136.34 10.64 35 184G 184G N CA 1483 1484 89.33 174.60 8.50 36 11516 190R 191V C N 1529 1531 -89.35 -125.40 71.48 2.45 -62.40 126.87 14.68 36 191V 191V N CA 1531 1532 81.57 143.30 -42.40 37 11544 218R 219N C N 1746 1748 -118.94 -119.90 29.36 1.31 -63.20 158.86 17.44 37 219N 219N N CA 1748 1749 107.66 137.00 -41.10 38 11548 222E 223N C N 1778 1780 78.87 55.90 35.92 1.95 -63.20 151.62 24.69 38 223N 223N N CA 1780 1781 11.88 39.50 -41.10 39 11561 235D 236G C N 1876 1878 -95.02 -80.20 71.86 2.12 82.20 -143.65 16.90 39 236G 236G N CA 1878 1879 -115.58 174.10 8.50 40 11562 236G 237S C N 1880 1882 -80.78 -72.40 33.23 1.69 -64.10 141.42 11.32 40 237S 237S N CA 1882 1883 -175.44 152.40 -35.00 41 11608 282A 283E C N 2219 2221 -135.25 -117.80 41.67 2.28 -63.60 156.62 18.15 41 283E 283E N CA 2221 2222 98.96 136.80 -40.30 42 11609 283E 284P C N 2228 2230 -58.13 -64.50 30.55 1.97 -58.70 147.82 12.26 42 284P 284P N CA 2230 2231 117.32 147.20 -30.50 43 11640 314E 315Y C N 2482 2484 43.20 55.90 13.73 1.22 -63.50 138.38 26.21 43 315Y 315Y N CA 2484 2485 44.72 39.50 -43.40 44 11642 316C 317G C N 2500 2502 152.45 82.20 80.54 3.51 -62.40 145.51 25.56 44 317G 317G N CA 2502 2503 -30.89 8.50 -41.20 45 11660 334L 335R C N 2630 2632 -111.45 -125.20 94.63 4.25 -63.00 100.52 11.39 45 335R 335R N CA 2632 2633 46.97 140.60 -41.10 46 11661 335R 336D C N 2641 2643 -64.31 -63.30 7.57 1.00 -96.50 164.88 6.95 46 336D 336D N CA 2643 2644 -47.50 -40.00 114.20 47 11662 336D 337G C N 2649 2651 95.46 82.20 50.60 1.80 -62.40 157.86 28.24 47 337G 337G N CA 2651 2652 -40.33 8.50 -41.20 48 11665 339V 340F C N 2667 2669 -108.17 -124.20 17.97 0.49 -63.20 -174.97 22.87 48 340F 340F N CA 2669 2670 135.18 143.30 -44.30 49 11667 341S 342R C N 2684 2686 -110.65 -125.20 36.11 1.37 -63.00 156.10 18.39 49 342R 342R N CA 2686 2687 107.55 140.60 -41.10 50 11674 348V 349R C N 2743 2745 -73.43 -125.20 61.84 1.83 -63.00 148.24 19.34 50 349R 349R N CA 2745 2746 106.78 140.60 -41.10 51 11675 349R 350R C N 2754 2756 -163.51 -125.20 87.99 3.27 -63.00 141.14 25.30 51 350R 350R N CA 2756 2757 -140.19 140.60 -41.10 52 11676 350R 351D C N 2765 2767 102.72 -96.50 161.07 6.58 -63.30 -126.73 38.83 52 351D 351D N CA 2767 2768 123.86 114.20 -40.00 53 11677 351D 352T C N 2773 2775 -163.14 -124.80 50.95 1.71 -63.20 172.70 28.39 53 352T 352T N CA 2775 2776 177.06 143.50 -42.10 54 11688 362P 363H C N 2848 2850 -93.67 -63.20 82.50 8.89 -63.20 82.50 8.89 54 363H 363H N CA 2850 2851 34.37 -42.30 -42.30 55 11718 392K 393E C N 3083 3085 59.63 54.60 11.81 1.30 -63.60 154.62 26.54 55 393E 393E N CA 3085 3086 53.09 42.40 -40.30 56 11727 401P 402A C N 3157 3159 -85.44 -62.50 88.23 13.53 -62.50 88.23 13.53 56 402A 402A N CA 3159 3160 44.29 -40.90 -40.90 57 11733 407E 408S C N 3209 3211 65.91 56.90 20.53 0.84 -64.10 140.38 18.76 57 408S 408S N CA 3211 3212 17.95 36.40 -35.00 58 11742 416S 417K C N 3276 3278 -165.23 -118.00 80.57 3.04 56.60 -144.20 25.53 58 417K 417K N CA 3278 3279 -155.62 139.10 38.60 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 48 221 331 362 376 464 568 566 596 << 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 : 33169 33169 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7613 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 : 3020.1630 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 0.006 0.006 39.46685 1.000 2 Bond angle potential : 4555 0 7 2.080 2.080 378.1923 1.000 3 Stereochemical cosine torsion poten: 2082 0 71 48.337 48.337 743.2557 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.253 1.253 40.96822 1.000 5 Soft-sphere overlap restraints : 7613 0 0 0.003 0.003 10.12394 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) : 8293 7 30 0.652 0.652 594.5457 1.000 10 Distance restraints 2 (N-O) : 8117 4 40 0.654 0.654 596.7953 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 0 2 4.410 4.410 95.86284 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 76.803 76.803 109.6524 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 76.343 76.343 115.2954 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 72.631 72.631 90.90442 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 100.239 100.239 36.91129 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) : 3180 0 0 0.480 0.480 48.51537 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 49 30.877 61.796 46.68311 1.000 26 Distance restraints 4 (SDCH-SDCH) : 615 0 2 1.126 1.126 72.98911 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 9 : Distance restraints 1 (CA-CA) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 13190 15F 184G CA CA 109 1484 18.69 12.02 6.67 4.96 12.02 6.67 4.96 2 13227 18K 184G CA CA 139 1484 13.36 7.49 5.87 5.79 7.49 5.87 5.79 3 13264 20F 184G CA CA 155 1484 17.42 11.45 5.97 4.73 11.45 5.97 4.73 ------------------------------------------------------------------------------------------------- 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 21391 15F 19P N O 108 153 5.24 2.76 2.49 5.01 2.76 2.49 5.01 2 24518 184G 18K N O 1483 146 15.86 8.70 7.16 5.93 8.70 7.16 5.93 3 24519 184G 20F N O 1483 164 17.38 10.82 6.56 4.97 10.82 6.56 4.97 4 28731 385R 284P N O 3013 2236 10.49 7.71 2.78 4.54 7.71 2.78 4.54 ------------------------------------------------------------------------------------------------- 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 -105.55 -124.80 32.91 1.02 -63.20 164.45 18.61 1 2T 2T N CA 9 10 116.80 143.50 -42.10 2 11328 2T 3Q C N 14 16 -165.98 -121.10 52.13 1.61 -63.80 -175.62 32.26 2 3Q 3Q N CA 16 17 166.22 139.70 -40.30 3 11330 4E 5Q C N 32 34 -90.34 -73.00 18.87 1.19 -63.80 173.57 26.94 3 5Q 5Q N CA 34 35 148.17 140.70 -40.30 4 11343 17F 18K C N 136 138 -141.97 -118.00 42.55 2.19 -62.90 164.94 18.95 4 18K 18K N CA 138 139 103.95 139.10 -40.80 5 11345 19P 20F C N 152 154 70.77 58.10 42.58 2.40 -63.20 138.86 24.17 5 20F 20F N CA 154 155 -7.75 32.90 -44.30 6 11349 23G 24Y C N 179 181 -95.24 -98.40 65.44 6.97 -63.50 111.07 16.13 6 24Y 24Y N CA 181 182 63.03 128.40 -43.40 7 11350 24Y 25A C N 191 193 -64.76 -62.50 2.54 0.43 -134.00 -173.44 11.50 7 25A 25A N CA 193 194 -39.76 -40.90 147.00 8 11370 44W 45D C N 363 365 -66.43 -70.90 36.66 2.03 -63.30 133.36 16.65 8 45D 45D N CA 365 366 -173.32 150.30 -40.00 9 11371 45D 46E C N 371 373 63.04 54.60 9.00 0.85 -63.60 149.57 25.74 9 46E 46E N CA 373 374 39.28 42.40 -40.30 10 11372 46E 47G C N 380 382 80.84 78.70 37.78 1.16 82.20 136.89 6.71 10 47G 47G N CA 382 383 -128.38 -166.10 8.50 11 11378 52L 53T C N 430 432 -124.20 -63.20 67.33 8.67 -63.20 67.33 8.67 11 53T 53T N CA 432 433 -13.62 -42.10 -42.10 12 11401 75E 76S C N 634 636 -67.68 -72.40 11.29 0.82 -64.10 162.37 11.98 12 76S 76S N CA 636 637 162.66 152.40 -35.00 13 11402 76S 77S C N 640 642 74.31 56.90 76.77 3.58 -64.10 138.45 17.64 13 77S 77S N CA 642 643 -38.37 36.40 -35.00 14 11408 82S 83A C N 684 686 84.58 -134.00 157.27 3.58 -62.50 179.73 29.03 14 83A 83A N CA 686 687 -144.20 147.00 -40.90 15 11409 83A 84I C N 689 691 -114.05 -120.60 59.54 3.15 -63.40 125.41 19.20 15 84I 84I N CA 691 692 71.12 130.30 -43.60 16 11412 86E 87L C N 713 715 80.47 -70.70 152.32 13.21 -63.50 -141.69 38.87 16 87L 87L N CA 715 716 122.91 141.60 -41.20 17 11414 88S 89D C N 727 729 -91.09 -96.50 23.40 0.98 -63.30 179.14 20.58 17 89D 89D N CA 729 730 136.97 114.20 -40.00 18 11415 89D 90M C N 735 737 -167.75 -125.60 48.19 2.44 -63.40 -170.95 23.37 18 90M 90M N CA 737 738 117.14 140.50 -40.50 19 11416 90M 91K C N 743 745 -106.94 -118.00 49.79 2.24 -62.90 138.55 16.16 19 91K 91K N CA 745 746 90.56 139.10 -40.80 20 11417 91K 92K C N 752 754 58.09 56.60 2.36 0.28 -62.90 145.73 25.37 20 92K 92K N CA 754 755 40.43 38.60 -40.80 21 11418 92K 93Y C N 761 763 -122.72 -124.30 42.38 2.31 -63.50 150.95 26.89 21 93Y 93Y N CA 763 764 177.76 135.40 -43.40 22 11419 93Y 94G C N 773 775 93.22 78.70 62.04 1.20 -62.40 -125.97 42.97 22 94G 94G N CA 775 776 133.58 -166.10 -41.20 23 11420 94G 95L C N 777 779 -103.39 -108.50 89.47 4.78 -63.50 93.33 11.45 23 95L 95L N CA 779 780 43.17 132.50 -41.20 24 11439 113S 114F C N 928 930 -111.05 -63.20 85.04 9.60 -63.20 85.04 9.60 24 114F 114F N CA 930 931 26.00 -44.30 -44.30 25 11463 137R 138S C N 1124 1126 -56.33 -72.40 16.13 1.19 -64.10 171.40 11.98 25 138S 138S N CA 1126 1127 153.77 152.40 -35.00 26 11464 138S 139G C N 1130 1132 107.12 78.70 54.22 0.84 -62.40 -119.16 33.92 26 139G 139G N CA 1132 1133 147.72 -166.10 -41.20 27 11465 139G 140Q C N 1134 1136 -132.84 -63.80 84.62 11.50 -63.80 84.62 11.50 27 140Q 140Q N CA 1136 1137 8.62 -40.30 -40.30 28 11488 162L 163K C N 1317 1319 -157.76 -118.00 112.60 5.81 -62.90 120.66 15.34 28 163K 163K N CA 1319 1320 33.76 139.10 -40.80 29 11489 163K 164V C N 1326 1328 55.37 55.90 2.05 0.11 -125.40 -153.86 10.92 29 164V 164V N CA 1328 1329 41.48 39.50 143.30 30 11507 181R 182A C N 1468 1470 -70.23 -68.20 4.46 0.42 -62.50 177.94 29.55 30 182A 182A N CA 1470 1471 141.33 145.30 -40.90 31 11508 182A 183L C N 1473 1475 173.07 -108.50 88.67 3.91 -63.50 -169.63 33.79 31 183L 183L N CA 1475 1476 173.87 132.50 -41.20 32 11509 183L 184G C N 1481 1483 -169.54 -167.20 95.54 3.77 82.20 129.24 10.10 32 184G 184G N CA 1483 1484 79.09 174.60 8.50 33 11516 190R 191V C N 1529 1531 -91.96 -125.40 60.15 1.95 -62.40 138.88 16.07 33 191V 191V N CA 1531 1532 93.30 143.30 -42.40 34 11544 218R 219N C N 1746 1748 -108.68 -119.90 46.96 1.86 -63.20 140.09 15.48 34 219N 219N N CA 1748 1749 91.40 137.00 -41.10 35 11548 222E 223N C N 1778 1780 165.59 55.90 118.76 10.50 -63.20 135.82 18.75 35 223N 223N N CA 1780 1781 -6.03 39.50 -41.10 36 11560 234A 235D C N 1868 1870 -79.47 -96.50 52.99 2.23 -63.30 105.27 12.10 36 235D 235D N CA 1870 1871 64.02 114.20 -40.00 37 11562 236G 237S C N 1880 1882 -138.58 -136.60 30.73 1.52 -64.10 161.35 17.04 37 237S 237S N CA 1882 1883 -178.13 151.20 -35.00 38 11608 282A 283E C N 2219 2221 -133.70 -117.80 32.79 1.80 -63.60 164.14 19.09 38 283E 283E N CA 2221 2222 108.11 136.80 -40.30 39 11609 283E 284P C N 2228 2230 -67.26 -64.50 25.93 2.08 -58.70 152.16 11.89 39 284P 284P N CA 2230 2231 121.42 147.20 -30.50 40 11640 314E 315Y C N 2482 2484 48.62 55.90 13.69 1.48 -63.50 132.88 25.14 40 315Y 315Y N CA 2484 2485 27.90 39.50 -43.40 41 11641 315Y 316C C N 2494 2496 69.38 57.40 48.11 1.77 -117.90 -130.11 10.07 41 316C 316C N CA 2496 2497 -10.60 36.00 141.10 42 11660 334L 335R C N 2630 2632 -99.68 -125.20 93.99 3.92 -63.00 98.33 11.35 42 335R 335R N CA 2632 2633 50.14 140.60 -41.10 43 11666 340F 341S C N 2678 2680 78.37 56.90 70.28 3.01 -64.10 142.55 18.42 43 341S 341S N CA 2680 2681 -30.52 36.40 -35.00 44 11667 341S 342R C N 2684 2686 -144.92 -125.20 79.11 4.18 -63.00 133.24 15.24 44 342R 342R N CA 2686 2687 63.98 140.60 -41.10 45 11674 348V 349R C N 2743 2745 -67.48 -125.20 65.22 1.97 -63.00 151.39 20.15 45 349R 349R N CA 2745 2746 110.22 140.60 -41.10 46 11675 349R 350R C N 2754 2756 -167.53 -125.20 85.56 3.04 -63.00 147.41 26.40 46 350R 350R N CA 2756 2757 -145.04 140.60 -41.10 47 11676 350R 351D C N 2765 2767 99.35 -96.50 164.37 6.72 -63.30 -129.92 38.26 47 351D 351D N CA 2767 2768 122.73 114.20 -40.00 48 11677 351D 352T C N 2773 2775 -168.24 -124.80 54.80 1.91 -63.20 175.82 29.06 48 352T 352T N CA 2775 2776 176.91 143.50 -42.10 49 11683 357A 358Y C N 2810 2812 -107.03 -98.40 75.31 7.92 -63.50 106.31 14.99 49 358Y 358Y N CA 2812 2813 53.59 128.40 -43.40 50 11688 362P 363H C N 2848 2850 -103.22 -63.20 83.27 8.85 -63.20 83.27 8.85 50 363H 363H N CA 2850 2851 30.72 -42.30 -42.30 51 11718 392K 393E C N 3083 3085 59.06 54.60 8.70 1.01 -63.60 152.24 26.15 51 393E 393E N CA 3085 3086 49.87 42.40 -40.30 52 11733 407E 408S C N 3209 3211 63.58 56.90 17.07 0.70 -64.10 139.30 18.59 52 408S 408S N CA 3211 3212 20.69 36.40 -35.00 53 11741 415P 416S C N 3270 3272 -95.82 -72.40 39.45 1.81 -64.10 144.39 12.61 53 416S 416S N CA 3272 3273 -175.86 152.40 -35.00 54 11742 416S 417K C N 3276 3278 -122.12 -118.00 15.85 0.81 56.60 -162.01 17.73 54 417K 417K N CA 3278 3279 123.79 139.10 38.60 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 11 48 228 296 402 370 442 559 587 553 << 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 : 33169 33169 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7553 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 : 3082.6420 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 0.006 0.006 36.70422 1.000 2 Bond angle potential : 4555 2 13 2.429 2.429 427.1880 1.000 3 Stereochemical cosine torsion poten: 2082 0 62 47.194 47.194 722.9744 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.281 1.281 42.97713 1.000 5 Soft-sphere overlap restraints : 7553 0 0 0.003 0.003 6.713809 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) : 8293 5 35 0.660 0.660 604.7007 1.000 10 Distance restraints 2 (N-O) : 8117 4 35 0.665 0.665 594.0659 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 0 4 4.232 4.232 88.30189 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 5 78.042 78.042 110.5526 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 6 75.982 75.982 123.1780 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 1 69.290 69.290 89.82497 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 104.136 104.136 43.80898 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) : 3180 0 0 0.452 0.452 44.82840 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 55 44 30.183 63.142 76.86300 1.000 26 Distance restraints 4 (SDCH-SDCH) : 615 0 4 1.173 1.173 69.95963 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 9 : Distance restraints 1 (CA-CA) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 13190 15F 184G CA CA 109 1484 19.05 12.02 7.03 5.23 12.02 7.03 5.23 2 13227 18K 184G CA CA 139 1484 13.70 7.49 6.21 6.12 7.49 6.21 6.12 3 13243 19P 184G CA CA 148 1484 17.21 10.71 6.50 4.84 10.71 6.50 4.84 4 13264 20F 184G CA CA 155 1484 17.53 11.45 6.08 4.82 11.45 6.08 4.82 ------------------------------------------------------------------------------------------------- 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 24518 184G 18K N O 1483 146 16.43 8.70 7.74 6.41 8.70 7.74 6.41 2 24519 184G 20F N O 1483 164 17.91 10.82 7.09 5.37 10.82 7.09 5.37 3 24520 184G 21A N O 1483 169 15.50 8.28 7.21 4.73 8.28 7.21 4.73 4 28731 385R 284P N O 3013 2236 10.61 7.71 2.90 4.75 7.71 2.90 4.75 ------------------------------------------------------------------------------------------------- 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 -104.95 -63.20 61.83 10.42 -63.20 61.83 10.42 1 2T 2T N CA 9 10 -87.71 -42.10 -42.10 2 11330 4E 5Q C N 32 34 -122.08 -121.10 2.47 0.10 -63.80 -172.96 30.60 2 5Q 5Q N CA 34 35 141.97 139.70 -40.30 3 11343 17F 18K C N 136 138 -127.64 -118.00 26.15 1.35 -62.90 168.53 19.45 3 18K 18K N CA 138 139 114.80 139.10 -40.80 4 11344 18K 19P C N 145 147 -50.11 -58.70 37.76 2.50 -64.50 146.24 11.69 4 19P 19P N CA 147 148 -67.27 -30.50 147.20 5 11347 21A 22P C N 168 170 -68.46 -64.50 4.31 0.36 -58.70 179.66 14.07 5 22P 22P N CA 170 171 148.89 147.20 -30.50 6 11348 22P 23G C N 175 177 105.97 82.20 46.90 1.30 -62.40 168.62 30.48 6 23G 23G N CA 177 178 -31.93 8.50 -41.20 7 11370 44W 45D C N 363 365 -29.46 -70.90 46.33 2.58 -63.30 172.91 23.50 7 45D 45D N CA 365 366 129.57 150.30 -40.00 8 11371 45D 46E C N 371 373 40.63 54.60 22.54 1.23 -63.60 144.71 24.58 8 46E 46E N CA 373 374 60.09 42.40 -40.30 9 11378 52L 53T C N 430 432 -125.34 -63.20 73.29 8.87 -63.20 73.29 8.87 9 53T 53T N CA 432 433 -3.25 -42.10 -42.10 10 11408 82S 83A C N 684 686 79.99 -134.00 161.05 3.66 -62.50 176.49 28.35 10 83A 83A N CA 686 687 -145.04 147.00 -40.90 11 11409 83A 84I C N 689 691 -104.95 -120.60 72.60 3.56 -63.40 111.07 17.05 11 84I 84I N CA 691 692 59.41 130.30 -43.60 12 11412 86E 87L C N 713 715 31.83 -70.70 102.64 9.17 -63.50 -158.19 33.90 12 87L 87L N CA 715 716 136.67 141.60 -41.20 13 11413 87L 88S C N 721 723 175.84 -136.60 54.21 2.80 -64.10 -159.81 14.38 13 88S 88S N CA 723 724 125.19 151.20 -35.00 14 11414 88S 89D C N 727 729 -143.61 -63.30 81.04 12.30 -63.30 81.04 12.30 14 89D 89D N CA 729 730 -29.18 -40.00 -40.00 15 11415 89D 90M C N 735 737 -140.83 -125.60 15.35 0.56 -63.40 -166.70 34.97 15 90M 90M N CA 737 738 142.38 140.50 -40.50 16 11416 90M 91K C N 743 745 42.15 -70.20 127.94 10.51 -62.90 157.67 18.83 16 91K 91K N CA 745 746 -158.39 140.40 -40.80 17 11417 91K 92K C N 752 754 -74.93 -70.20 11.83 0.95 -62.90 170.78 21.55 17 92K 92K N CA 754 755 129.56 140.40 -40.80 18 11418 92K 93Y C N 761 763 -141.95 -124.30 57.12 2.38 -63.50 149.16 27.38 18 93Y 93Y N CA 763 764 -170.27 135.40 -43.40 19 11419 93Y 94G C N 773 775 84.27 78.70 45.85 1.08 -62.40 -135.16 31.19 19 94G 94G N CA 775 776 148.38 -166.10 -41.20 20 11420 94G 95L C N 777 779 -115.57 -63.50 82.54 10.33 -63.50 82.54 10.33 20 95L 95L N CA 779 780 22.84 -41.20 -41.20 21 11439 113S 114F C N 928 930 -109.11 -63.20 84.47 9.54 -63.20 84.47 9.54 21 114F 114F N CA 930 931 26.61 -44.30 -44.30 22 11464 138S 139G C N 1130 1132 43.15 78.70 49.73 1.14 -62.40 138.79 19.98 22 139G 139G N CA 1132 1133 -131.33 -166.10 -41.20 23 11465 139G 140Q C N 1134 1136 -150.79 -121.10 74.45 2.94 -63.80 141.60 25.09 23 140Q 140Q N CA 1136 1137 -152.03 139.70 -40.30 24 11488 162L 163K C N 1317 1319 -143.80 -62.90 97.23 12.77 -62.90 97.23 12.77 24 163K 163K N CA 1319 1320 13.13 -40.80 -40.80 25 11489 163K 164V C N 1326 1328 64.95 55.90 11.87 0.77 -125.40 -156.99 10.99 25 164V 164V N CA 1328 1329 31.81 39.50 143.30 26 11507 181R 182A C N 1468 1470 -68.67 -68.20 4.17 0.35 -62.50 178.05 29.49 26 182A 182A N CA 1470 1471 141.16 145.30 -40.90 27 11508 182A 183L C N 1473 1475 175.14 -108.50 89.12 3.93 -63.50 -174.46 32.99 27 183L 183L N CA 1475 1476 178.45 132.50 -41.20 28 11509 183L 184G C N 1481 1483 -163.81 -167.20 82.40 3.19 82.20 141.45 11.04 28 184G 184G N CA 1483 1484 92.26 174.60 8.50 29 11516 190R 191V C N 1529 1531 -93.93 -125.40 65.06 2.27 -62.40 132.56 15.21 29 191V 191V N CA 1531 1532 86.35 143.30 -42.40 30 11543 217R 218R C N 1735 1737 -62.61 -125.20 68.05 2.12 -63.00 154.99 20.96 30 218R 218R N CA 1737 1738 113.89 140.60 -41.10 31 11544 218R 219N C N 1746 1748 49.01 55.90 21.46 1.08 -63.20 150.92 24.55 31 219N 219N N CA 1748 1749 59.83 39.50 -41.10 32 11548 222E 223N C N 1778 1780 172.94 -63.20 124.25 19.24 -63.20 124.25 19.24 32 223N 223N N CA 1780 1781 -50.87 -41.10 -41.10 33 11561 235D 236G C N 1876 1878 -95.96 -80.20 67.83 1.93 82.20 -140.37 17.15 33 236G 236G N CA 1878 1879 -119.93 174.10 8.50 34 11562 236G 237S C N 1880 1882 -80.59 -72.40 15.90 0.73 -64.10 159.82 12.63 34 237S 237S N CA 1882 1883 166.03 152.40 -35.00 35 11608 282A 283E C N 2219 2221 -141.07 -117.80 37.34 2.03 -63.60 166.95 19.34 35 283E 283E N CA 2221 2222 107.59 136.80 -40.30 36 11609 283E 284P C N 2228 2230 -68.78 -64.50 21.05 1.80 -58.70 157.41 12.21 36 284P 284P N CA 2230 2231 126.59 147.20 -30.50 37 11640 314E 315Y C N 2482 2484 50.68 55.90 6.26 0.77 -63.50 139.10 26.34 37 315Y 315Y N CA 2484 2485 36.05 39.50 -43.40 38 11642 316C 317G C N 2500 2502 152.77 82.20 80.89 3.53 -62.40 145.19 25.50 38 317G 317G N CA 2502 2503 -31.03 8.50 -41.20 39 11660 334L 335R C N 2630 2632 -110.56 -125.20 87.30 3.87 -63.00 106.81 12.15 39 335R 335R N CA 2632 2633 54.54 140.60 -41.10 40 11661 335R 336D C N 2641 2643 -64.42 -63.30 8.67 1.14 -96.50 165.93 6.99 40 336D 336D N CA 2643 2644 -48.60 -40.00 114.20 41 11662 336D 337G C N 2649 2651 98.75 82.20 52.29 1.73 -62.40 161.15 28.79 41 337G 337G N CA 2651 2652 -41.10 8.50 -41.20 42 11665 339V 340F C N 2667 2669 -119.99 -124.20 4.30 0.14 -63.20 -177.63 29.09 42 340F 340F N CA 2669 2670 142.40 143.30 -44.30 43 11667 341S 342R C N 2684 2686 -128.15 -125.20 35.30 1.77 -63.00 160.35 18.36 43 342R 342R N CA 2686 2687 105.42 140.60 -41.10 44 11674 348V 349R C N 2743 2745 -81.73 -125.20 55.71 1.65 -63.00 148.05 18.80 44 349R 349R N CA 2745 2746 105.76 140.60 -41.10 45 11675 349R 350R C N 2754 2756 -152.63 -125.20 64.71 2.43 -63.00 149.53 26.05 45 350R 350R N CA 2756 2757 -160.79 140.60 -41.10 46 11676 350R 351D C N 2765 2767 -160.18 -63.30 129.00 21.67 -63.30 129.00 21.67 46 351D 351D N CA 2767 2768 -125.17 -40.00 -40.00 47 11677 351D 352T C N 2773 2775 -140.98 -124.80 44.44 1.48 -63.20 154.08 24.74 47 352T 352T N CA 2775 2776 -175.11 143.50 -42.10 48 11678 352T 353S C N 2780 2782 74.24 56.90 61.53 2.69 -64.10 138.90 18.17 48 353S 353S N CA 2782 2783 -22.63 36.40 -35.00 49 11679 353S 354A C N 2786 2788 -111.07 -62.50 71.49 10.97 -62.50 71.49 10.97 49 354A 354A N CA 2788 2789 11.56 -40.90 -40.90 50 11688 362P 363H C N 2848 2850 -103.34 -63.20 77.21 8.22 -63.20 77.21 8.22 50 363H 363H N CA 2850 2851 23.65 -42.30 -42.30 51 11691 365C 366P C N 2871 2873 -77.18 -64.50 28.38 2.79 -58.70 153.43 11.24 51 366P 366P N CA 2873 2874 121.81 147.20 -30.50 52 11692 366P 367G C N 2878 2880 136.92 82.20 57.05 3.13 -62.40 164.15 27.77 52 367G 367G N CA 2880 2881 -7.64 8.50 -41.20 53 11718 392K 393E C N 3083 3085 58.83 54.60 5.95 0.75 -63.60 150.12 25.80 53 393E 393E N CA 3085 3086 46.58 42.40 -40.30 54 11733 407E 408S C N 3209 3211 63.24 56.90 15.46 0.63 -64.10 139.64 18.62 54 408S 408S N CA 3211 3212 22.30 36.40 -35.00 55 11742 416S 417K C N 3276 3278 -162.22 -118.00 78.67 3.01 56.60 -142.42 25.85 55 417K 417K N CA 3278 3279 -155.83 139.10 38.60 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 13 37 197 303 401 374 446 535 553 589 << end of ENERGY. Dynamically allocated memory at finish [B,kB,MB]: 18442215 18009.980 17.588 Starting time : 2000/12/06 16:54:47.636 Closing time : 2000/12/06 17:57:10.429 Total CPU time [seconds] : 0.00