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 18:28:50.095 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 10.218 END OF TABLE delete__443_> Restraints marked for deletion were removed. Total number of restraints before, now: 36965 33956 >> 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 : 33956 33956 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7271 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 : 2433.8564 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 22.81989 1.000 2 Bond angle potential : 4555 0 9 2.098 2.098 386.4579 1.000 3 Stereochemical cosine torsion poten: 2082 0 77 48.797 48.797 744.1489 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.316 1.316 47.61814 1.000 5 Soft-sphere overlap restraints : 7271 0 0 0.003 0.003 10.45619 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) : 8445 0 8 0.355 0.355 245.0616 1.000 10 Distance restraints 2 (N-O) : 8198 1 7 0.453 0.453 324.7911 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 2 5 9.850 9.850 97.64294 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 3 74.496 74.496 95.24702 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 1 74.803 74.803 96.32138 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 77.095 77.095 90.22132 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 99.788 99.788 40.88763 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) : 3411 0 0 0.429 0.429 73.02204 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 44 29.542 58.937 64.19147 1.000 26 Distance restraints 4 (SDCH-SDCH) : 938 0 2 0.904 0.904 94.96890 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990001 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 List of the violated restraints: A restraint is violated when the relative difference from the best value (RVIOL) is larger than CUTOFF. ICSR ... index of a restraint in the current set. RESNO ... residue numbers of the first two atoms. ATM ... IUPAC atom names of the first two atoms. FEAT ... the value of the feature in the model. restr ... the mean of the basis restraint with the smallest difference from the model (local minimum). viol ... difference from the local minimum. rviol ... relative difference from the local minimum. RESTR ... the best value (global minimum). VIOL ... difference from the best value. RVIOL ... relative difference from the best value. ------------------------------------------------------------------------------------------------- Feature 10 : Distance restraints 2 (N-O) List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 21721 31A 335R N O 240 2642 12.46 8.85 3.61 4.53 8.85 3.61 4.53 ------------------------------------------------------------------------------------------------- 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 11774 31A 31A CA C 241 243 -155.15 -180.00 24.85 4.97 -180.00 24.85 4.97 2 11843 100P 100P CA C 818 822 0.67 -179.18 179.85 41.80 -179.18 179.85 41.80 ------------------------------------------------------------------------------------------------- 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 -133.11 -124.80 29.06 1.02 -63.20 162.37 25.38 1 2T 2T N CA 9 10 171.35 143.50 -42.10 2 11328 2T 3Q C N 14 16 -69.75 -73.00 3.28 0.24 -63.80 178.66 26.58 2 3Q 3Q N CA 16 17 141.14 140.70 -40.30 3 11329 3Q 4E C N 23 25 -106.23 -117.80 11.67 0.47 -63.60 -176.33 22.42 3 4E 4E N CA 25 26 138.35 136.80 -40.30 4 11330 4E 5Q C N 32 34 -78.92 -73.00 33.60 2.32 -63.80 148.70 21.10 4 5Q 5Q N CA 34 35 107.63 140.70 -40.30 5 11331 5Q 6A C N 41 43 -146.01 -134.00 13.21 0.65 -62.50 -163.75 36.64 5 6A 6A N CA 43 44 141.51 147.00 -40.90 6 11342 16D 17F C N 125 127 -94.13 -63.20 78.97 9.21 -63.20 78.97 9.21 6 17F 17F N CA 127 128 28.36 -44.30 -44.30 7 11343 17F 18K C N 136 138 -137.27 -62.90 77.28 13.35 -62.90 77.28 13.35 7 18K 18K N CA 138 139 -61.82 -40.80 -40.80 8 11345 19P 20F C N 152 154 48.74 58.10 13.33 0.89 -63.20 141.59 25.53 8 20F 20F N CA 154 155 42.39 32.90 -44.30 9 11348 22P 23G C N 175 177 -63.12 -62.40 4.01 0.64 82.20 154.91 11.84 9 23G 23G N CA 177 178 -45.14 -41.20 8.50 10 11352 26E 27D C N 205 207 -52.25 -70.90 18.74 1.35 -63.30 171.93 20.58 10 27D 27D N CA 207 208 148.43 150.30 -40.00 11 11353 27D 28P C N 213 215 -59.40 -58.70 10.96 0.96 -64.50 171.44 13.06 11 28P 28P N CA 215 216 -41.44 -30.50 147.20 12 11370 44W 45D C N 363 365 53.46 54.50 1.38 0.09 -63.30 142.57 24.24 12 45D 45D N CA 365 366 41.80 40.90 -40.00 13 11371 45D 46E C N 371 373 58.67 54.60 4.07 0.48 -63.60 147.64 25.39 13 46E 46E N CA 373 374 42.46 42.40 -40.30 14 11378 52L 53T C N 430 432 -111.27 -63.20 60.13 6.98 -63.20 60.13 6.98 14 53T 53T N CA 432 433 -5.99 -42.10 -42.10 15 11394 68A 69V C N 569 571 -118.21 -62.40 84.83 9.57 -62.40 84.83 9.57 15 69V 69V N CA 571 572 21.49 -42.40 -42.40 16 11401 75E 76S C N 634 636 -60.88 -72.40 25.72 1.20 -64.10 164.44 12.11 16 76S 76S N CA 636 637 129.41 152.40 -35.00 17 11402 76S 77S C N 640 642 53.71 56.90 5.81 0.26 -64.10 140.34 18.33 17 77S 77S N CA 642 643 41.26 36.40 -35.00 18 11412 86E 87L C N 713 715 43.48 60.20 38.25 1.32 -63.50 150.04 27.06 18 87L 87L N CA 715 716 64.00 29.60 -41.20 19 11413 87L 88S C N 721 723 -131.33 -136.60 19.79 1.09 -64.10 168.70 17.01 19 88S 88S N CA 723 724 170.27 151.20 -35.00 20 11414 88S 89D C N 727 729 -110.04 -70.90 76.54 2.58 -63.30 113.95 17.08 20 89D 89D N CA 729 730 -143.92 150.30 -40.00 21 11415 89D 90M C N 735 737 -52.24 -63.40 76.85 12.36 -63.40 76.85 12.36 21 90M 90M N CA 737 738 35.54 -40.50 -40.50 22 11463 137R 138S C N 1124 1126 172.31 -136.60 102.57 3.89 -64.10 149.92 19.47 22 138S 138S N CA 1126 1127 -119.86 151.20 -35.00 23 11464 138S 139G C N 1130 1132 113.72 82.20 34.16 1.69 -62.40 179.86 33.35 23 139G 139G N CA 1132 1133 -4.69 8.50 -41.20 24 11466 140Q 141E C N 1143 1145 -64.48 -69.30 21.52 1.47 -63.60 161.83 21.53 24 141E 141E N CA 1145 1146 121.53 142.50 -40.30 25 11467 141E 142E C N 1152 1154 -179.45 -117.80 65.09 1.97 -63.60 -160.82 32.81 25 142E 142E N CA 1154 1155 157.68 136.80 -40.30 26 11489 163K 164V C N 1326 1328 69.89 55.90 14.00 1.55 -125.40 -164.99 10.50 26 164V 164V N CA 1328 1329 38.91 39.50 143.30 27 11492 166A 167E C N 1345 1347 -50.83 -69.30 23.01 2.10 -63.60 163.97 21.19 27 167E 167E N CA 1347 1348 156.23 142.50 -40.30 28 11496 170E 171K C N 1377 1379 -51.43 -70.20 25.35 1.52 56.60 137.32 9.96 28 171K 171K N CA 1379 1380 123.36 140.40 38.60 29 11497 171K 172F C N 1386 1388 -169.55 -124.20 91.71 2.99 -63.20 141.06 25.37 29 172F 172F N CA 1388 1389 -136.98 143.30 -44.30 30 11498 172F 173R C N 1397 1399 -78.13 -72.10 65.22 5.15 -63.00 119.03 15.11 30 173R 173R N CA 1399 1400 76.96 141.90 -41.10 31 11499 173R 174R C N 1408 1410 -141.44 -125.20 72.83 3.13 -63.00 132.92 23.09 31 174R 174R N CA 1410 1411 -148.40 140.60 -41.10 32 11504 178A 179T C N 1445 1447 -125.64 -63.20 91.12 15.40 -63.20 91.12 15.40 32 179T 179T N CA 1447 1448 -108.46 -42.10 -42.10 33 11505 179T 180A C N 1452 1454 -70.77 -68.20 3.35 0.21 -62.50 171.84 28.57 33 180A 180A N CA 1454 1455 147.46 145.30 -40.90 34 11506 180A 181R C N 1457 1459 160.14 -125.20 100.66 3.02 -63.00 176.08 31.91 34 181R 181R N CA 1459 1460 -151.88 140.60 -41.10 35 11507 181R 182A C N 1468 1470 -58.74 -68.20 10.66 0.73 -62.50 178.76 29.11 35 182A 182A N CA 1470 1471 140.38 145.30 -40.90 36 11508 182A 183L C N 1473 1475 -55.75 -70.70 14.95 1.35 -63.50 177.64 24.23 36 183L 183L N CA 1475 1476 141.32 141.60 -41.20 37 11510 184G 185V C N 1485 1487 -82.68 -125.40 55.95 1.50 -62.40 150.93 18.01 37 185V 185V N CA 1487 1488 107.16 143.30 -42.40 38 11511 185V 186G C N 1492 1494 48.58 78.70 71.72 1.07 -62.40 126.07 19.42 38 186G 186G N CA 1494 1495 -101.02 -166.10 -41.20 39 11544 218R 219N C N 1746 1748 -158.82 -63.20 96.41 14.01 -119.90 170.35 8.54 39 219N 219N N CA 1748 1749 -28.85 -41.10 137.00 40 11545 219N 220P C N 1754 1756 -65.39 -58.70 29.37 1.94 -64.50 149.10 11.17 40 220P 220P N CA 1756 1757 -1.90 -30.50 147.20 41 11548 222E 223N C N 1778 1780 -98.42 -63.20 82.95 8.97 -63.20 82.95 8.97 41 223N 223N N CA 1780 1781 34.00 -41.10 -41.10 42 11562 236G 237S C N 1880 1882 -151.13 -136.60 15.24 0.72 -64.10 -161.52 20.61 42 237S 237S N CA 1882 1883 146.61 151.20 -35.00 43 11581 255G 256T C N 2010 2012 -123.30 -63.20 61.39 8.84 -63.20 61.39 8.84 43 256T 256T N CA 2012 2013 -29.58 -42.10 -42.10 44 11660 334L 335R C N 2630 2632 -113.00 -125.20 92.84 4.20 -63.00 102.66 11.63 44 335R 335R N CA 2632 2633 48.56 140.60 -41.10 45 11679 353S 354A C N 2786 2788 75.51 55.40 33.63 1.43 -62.50 147.53 29.86 45 354A 354A N CA 2788 2789 11.24 38.20 -40.90 46 11688 362P 363H C N 2848 2850 -95.58 -63.20 83.85 9.00 -63.20 83.85 9.00 46 363H 363H N CA 2850 2851 35.04 -42.30 -42.30 47 11717 391L 392K C N 3074 3076 169.27 -118.00 85.35 2.84 -62.90 -173.78 31.52 47 392K 392K N CA 3076 3077 -176.22 139.10 -40.80 48 11718 392K 393E C N 3083 3085 53.28 -69.30 124.35 10.12 -63.60 -164.86 22.65 48 393E 393E N CA 3085 3086 163.44 142.50 -40.30 49 11719 393E 394T C N 3092 3094 -65.52 -78.10 37.39 1.27 -63.20 156.71 19.94 49 394T 394T N CA 3094 3095 114.59 149.80 -42.10 50 11739 413L 414K C N 3254 3256 -30.28 -70.20 41.10 3.21 -62.90 172.14 20.79 50 414K 414K N CA 3256 3257 150.18 140.40 -40.80 51 11741 415P 416S C N 3270 3272 -41.62 -72.40 53.47 2.44 -64.10 145.44 12.02 51 416S 416S N CA 3272 3273 108.68 152.40 -35.00 52 11742 416S 417K C N 3276 3278 142.88 56.60 96.37 8.51 -62.90 158.48 24.12 52 417K 417K N CA 3278 3279 -4.34 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 18 40 178 274 375 328 411 515 558 545 << 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 : 33956 33956 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7585 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 : 2615.8964 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 25.32177 1.000 2 Bond angle potential : 4555 1 7 2.094 2.094 390.2614 1.000 3 Stereochemical cosine torsion poten: 2082 0 85 49.181 49.181 751.9054 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.363 1.363 50.81059 1.000 5 Soft-sphere overlap restraints : 7585 0 0 0.003 0.003 10.75859 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) : 8445 0 8 0.370 0.370 264.1517 1.000 10 Distance restraints 2 (N-O) : 8198 1 14 0.449 0.449 391.4396 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 3 7 10.078 10.078 121.6462 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 3 70.655 70.655 75.25212 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 4 79.252 79.252 121.3611 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 1 75.864 75.864 89.31577 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 105.621 105.621 37.54176 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) : 3411 0 0 0.445 0.445 80.62060 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 62 45 28.565 62.359 86.98533 1.000 26 Distance restraints 4 (SDCH-SDCH) : 938 0 2 0.993 0.993 118.5236 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 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 5056 149Y 149Y N CA 1215 1216 127.98 107.00 20.98 6.03 107.00 20.98 6.03 ------------------------------------------------------------------------------------------------- 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 28051 340F 336D N O 2669 2650 5.23 2.84 2.40 6.11 2.84 2.40 6.11 ------------------------------------------------------------------------------------------------- Feature 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11891 148D 148D CA C 1208 1213 -141.11 -180.00 38.89 7.77 -180.00 38.89 7.77 ------------------------------------------------------------------------------------------------- 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 -80.47 -78.10 15.42 0.59 -63.20 153.83 20.88 1 2T 2T N CA 9 10 165.04 149.80 -42.10 2 11328 2T 3Q C N 14 16 -87.39 -73.00 15.93 1.23 -63.80 175.77 24.66 2 3Q 3Q N CA 16 17 133.88 140.70 -40.30 3 11329 3Q 4E C N 23 25 -105.16 -117.80 17.20 0.54 -63.60 170.57 20.74 3 4E 4E N CA 25 26 125.13 136.80 -40.30 4 11330 4E 5Q C N 32 34 -149.64 -121.10 36.52 1.15 -63.80 179.11 30.77 4 5Q 5Q N CA 34 35 162.49 139.70 -40.30 5 11331 5Q 6A C N 41 43 -123.85 -134.00 16.31 0.56 -62.50 -174.44 28.12 5 6A 6A N CA 43 44 134.22 147.00 -40.90 6 11333 7N 8Q C N 54 56 -96.65 -121.10 37.01 1.24 -63.80 155.72 21.31 6 8Q 8Q N CA 56 57 111.92 139.70 -40.30 7 11342 16D 17F C N 125 127 -94.71 -63.20 85.08 9.99 -63.20 85.08 9.99 7 17F 17F N CA 127 128 34.73 -44.30 -44.30 8 11343 17F 18K C N 136 138 -139.40 -62.90 79.72 13.78 -62.90 79.72 13.78 8 18K 18K N CA 138 139 -63.24 -40.80 -40.80 9 11345 19P 20F C N 152 154 48.41 58.10 13.68 0.93 -63.20 141.43 25.50 9 20F 20F N CA 154 155 42.56 32.90 -44.30 10 11348 22P 23G C N 175 177 -64.57 -62.40 2.79 0.52 82.20 155.53 11.84 10 23G 23G N CA 177 178 -42.96 -41.20 8.50 11 11352 26E 27D C N 205 207 12.77 54.50 88.79 4.33 -63.30 176.50 26.69 11 27D 27D N CA 207 208 119.27 40.90 -40.00 12 11353 27D 28P C N 213 215 -51.06 -58.70 21.39 1.28 -64.50 162.88 12.88 12 28P 28P N CA 215 216 -50.48 -30.50 147.20 13 11354 28P 29F C N 220 222 -73.99 -71.40 8.75 0.76 -63.20 176.97 23.85 13 29F 29F N CA 222 223 132.34 140.70 -44.30 14 11357 31A 32I C N 243 245 -156.54 -63.40 93.62 17.01 -63.40 93.62 17.01 14 32I 32I N CA 245 246 -53.08 -43.60 -43.60 15 11367 41I 42F C N 326 328 -79.30 -71.40 54.17 4.56 -63.20 132.39 17.33 15 42F 42F N CA 328 329 87.11 140.70 -44.30 16 11368 42F 43Y C N 337 339 94.87 -124.30 140.91 10.73 -124.30 140.91 10.73 16 43Y 43Y N CA 339 340 130.76 135.40 135.40 17 11370 44W 45D C N 363 365 56.44 54.50 2.97 0.17 -63.30 143.26 24.40 17 45D 45D N CA 365 366 38.65 40.90 -40.00 18 11371 45D 46E C N 371 373 52.59 54.60 6.38 0.35 -63.60 146.21 25.09 18 46E 46E N CA 373 374 48.45 42.40 -40.30 19 11394 68A 69V C N 569 571 -118.45 -62.40 79.34 9.14 -62.40 79.34 9.14 19 69V 69V N CA 571 572 13.75 -42.40 -42.40 20 11401 75E 76S C N 634 636 -62.07 -72.40 26.36 1.25 -64.10 163.16 11.94 20 76S 76S N CA 636 637 128.15 152.40 -35.00 21 11402 76S 77S C N 640 642 54.57 56.90 3.51 0.19 -64.10 139.86 18.32 21 77S 77S N CA 642 643 39.02 36.40 -35.00 22 11412 86E 87L C N 713 715 48.76 60.20 30.49 1.06 -63.50 149.72 27.21 22 87L 87L N CA 715 716 57.86 29.60 -41.20 23 11413 87L 88S C N 721 723 -133.61 -136.60 24.27 1.29 -64.10 165.06 16.92 23 88S 88S N CA 723 724 175.28 151.20 -35.00 24 11414 88S 89D C N 727 729 -111.57 -70.90 75.11 2.56 -63.30 116.98 17.56 24 89D 89D N CA 729 730 -146.56 150.30 -40.00 25 11415 89D 90M C N 735 737 -67.32 -63.40 86.66 12.64 -63.40 86.66 12.64 25 90M 90M N CA 737 738 46.07 -40.50 -40.50 26 11421 95L 96F C N 785 787 -86.56 -124.20 63.55 1.89 -63.20 138.39 17.70 26 96F 96F N CA 787 788 92.10 143.30 -44.30 27 11422 96F 97G C N 796 798 151.45 82.20 70.23 4.24 -62.40 151.01 25.17 27 97G 97G N CA 798 799 -3.21 8.50 -41.20 28 11463 137R 138S C N 1124 1126 -171.61 -136.60 73.32 2.82 -64.10 153.37 18.81 28 138S 138S N CA 1126 1127 -144.38 151.20 -35.00 29 11464 138S 139G C N 1130 1132 103.83 82.20 21.74 1.37 -62.40 172.90 32.35 29 139G 139G N CA 1132 1133 6.33 8.50 -41.20 30 11467 141E 142E C N 1152 1154 65.46 54.60 16.49 0.94 -63.60 146.96 25.27 30 142E 142E N CA 1154 1155 29.99 42.40 -40.30 31 11473 147R 148D C N 1205 1207 -59.11 -70.90 18.46 1.45 -63.30 155.55 18.95 31 148D 148D N CA 1207 1208 164.51 150.30 -40.00 32 11474 148D 149Y C N 1213 1215 -56.00 -98.40 84.30 8.11 -63.50 99.23 16.13 32 149Y 149Y N CA 1215 1216 55.54 128.40 -43.40 33 11475 149Y 150A C N 1225 1227 -100.95 -62.50 43.72 8.89 -62.50 43.72 8.89 33 150A 150A N CA 1227 1228 -61.69 -40.90 -40.90 34 11489 163K 164V C N 1326 1328 65.32 55.90 9.43 1.07 -125.40 -161.60 10.63 34 164V 164V N CA 1328 1329 39.82 39.50 143.30 35 11497 171K 172F C N 1386 1388 -89.64 -71.40 52.68 4.62 -63.20 138.14 17.48 35 172F 172F N CA 1388 1389 91.28 140.70 -44.30 36 11498 172F 173R C N 1397 1399 54.68 57.30 2.76 0.34 -63.00 141.31 25.75 36 173R 173R N CA 1399 1400 37.12 38.00 -41.10 37 11499 173R 174R C N 1408 1410 -121.21 -125.20 51.74 2.58 -63.00 139.45 22.81 37 174R 174R N CA 1410 1411 -167.82 140.60 -41.10 38 11500 174R 175F C N 1419 1421 -57.43 -71.40 14.58 0.87 -63.20 179.24 24.50 38 175F 175F N CA 1421 1422 136.55 140.70 -44.30 39 11501 175F 176G C N 1430 1432 131.52 82.20 73.49 2.19 -62.40 166.15 29.87 39 176G 176G N CA 1432 1433 -45.98 8.50 -41.20 40 11504 178A 179T C N 1445 1447 -68.70 -124.80 58.61 3.43 -63.20 157.55 20.57 40 179T 179T N CA 1447 1448 160.45 143.50 -42.10 41 11505 179T 180A C N 1452 1454 -91.30 -68.20 45.60 2.95 -62.50 137.54 24.05 41 180A 180A N CA 1454 1455 -175.39 145.30 -40.90 42 11506 180A 181R C N 1457 1459 59.30 57.30 5.86 0.54 -63.00 148.71 27.08 42 181R 181R N CA 1459 1460 43.51 38.00 -41.10 43 11507 181R 182A C N 1468 1470 -144.98 -134.00 27.75 1.24 -62.50 168.23 31.97 43 182A 182A N CA 1470 1471 172.48 147.00 -40.90 44 11508 182A 183L C N 1473 1475 -85.05 -108.50 34.15 1.55 -63.50 150.44 19.75 44 183L 183L N CA 1475 1476 107.69 132.50 -41.20 45 11510 184G 185V C N 1485 1487 -98.22 -125.40 44.52 1.37 -62.40 154.65 17.78 45 185V 185V N CA 1487 1488 108.04 143.30 -42.40 46 11511 185V 186G C N 1492 1494 40.16 78.70 71.76 1.13 -62.40 121.09 18.24 46 186G 186G N CA 1494 1495 -105.57 -166.10 -41.20 47 11545 219N 220P C N 1754 1756 -49.54 -58.70 9.17 1.20 -64.50 177.92 12.51 47 220P 220P N CA 1756 1757 -30.09 -30.50 147.20 48 11560 234A 235D C N 1868 1870 -75.39 -96.50 21.11 0.86 -63.30 154.20 18.33 48 235D 235D N CA 1870 1871 113.72 114.20 -40.00 49 11561 235D 236G C N 1876 1878 110.00 82.20 48.29 1.33 -62.40 172.70 31.24 49 236G 236G N CA 1878 1879 -30.99 8.50 -41.20 50 11562 236G 237S C N 1880 1882 -142.23 -136.60 16.17 0.90 -64.10 -171.95 11.80 50 237S 237S N CA 1882 1883 136.04 151.20 -35.00 51 11581 255G 256T C N 2010 2012 -123.61 -63.20 61.66 8.89 -63.20 61.66 8.89 51 256T 256T N CA 2012 2013 -29.74 -42.10 -42.10 52 11629 303I 304G C N 2392 2394 -62.34 -62.40 13.59 2.03 82.20 148.98 11.08 52 304G 304G N CA 2394 2395 -27.61 -41.20 8.50 53 11660 334L 335R C N 2630 2632 -109.30 -125.20 94.98 4.22 -63.00 99.48 11.29 53 335R 335R N CA 2632 2633 46.95 140.60 -41.10 54 11661 335R 336D C N 2641 2643 -68.38 -63.30 5.47 0.75 -96.50 154.75 6.52 54 336D 336D N CA 2643 2644 -37.97 -40.00 114.20 55 11662 336D 337G C N 2649 2651 96.28 82.20 68.70 2.63 -62.40 159.65 27.75 55 337G 337G N CA 2651 2652 -58.74 8.50 -41.20 56 11679 353S 354A C N 2786 2788 77.23 55.40 37.02 1.56 -62.50 148.14 29.94 56 354A 354A N CA 2788 2789 8.30 38.20 -40.90 57 11688 362P 363H C N 2848 2850 -96.39 -63.20 84.53 9.07 -63.20 84.53 9.07 57 363H 363H N CA 2850 2851 35.44 -42.30 -42.30 58 11717 391L 392K C N 3074 3076 -154.79 -118.00 65.88 2.53 -62.90 155.51 25.60 58 392K 392K N CA 3076 3077 -166.25 139.10 -40.80 59 11718 392K 393E C N 3083 3085 -60.55 -69.30 35.38 2.98 -63.60 142.95 18.90 59 393E 393E N CA 3085 3086 176.78 142.50 -40.30 60 11719 393E 394T C N 3092 3094 -35.56 -78.10 58.12 2.19 -63.20 154.79 21.69 60 394T 394T N CA 3094 3095 110.20 149.80 -42.10 61 11739 413L 414K C N 3254 3256 -51.15 -70.20 20.32 1.63 -62.90 172.14 21.74 61 414K 414K N CA 3256 3257 147.46 140.40 -40.80 62 11740 414K 415P C N 3263 3265 -62.08 -58.70 10.98 1.19 -64.50 171.87 12.95 62 415P 415P N CA 3265 3266 -40.95 -30.50 147.20 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 19 45 212 253 407 368 448 569 572 568 << 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 : 33956 33956 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7191 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 : 2514.1390 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 27.50270 1.000 2 Bond angle potential : 4555 0 6 2.138 2.138 400.4641 1.000 3 Stereochemical cosine torsion poten: 2082 0 82 48.247 48.247 741.2095 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.356 1.356 50.51099 1.000 5 Soft-sphere overlap restraints : 7191 0 0 0.004 0.004 11.13622 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) : 8445 0 5 0.354 0.354 242.0146 1.000 10 Distance restraints 2 (N-O) : 8198 0 5 0.417 0.417 321.7957 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 2 5 9.926 9.926 108.3279 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 75.887 75.887 120.1020 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 74.710 74.710 115.3998 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 72.757 72.757 89.37315 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 109.341 109.341 43.17464 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) : 3411 0 0 0.432 0.432 78.50465 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 51 40 28.466 56.825 64.07001 1.000 26 Distance restraints 4 (SDCH-SDCH) : 938 0 2 0.923 0.923 100.5519 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 11769 26E 26E CA C 199 205 -152.61 -180.00 27.39 5.48 -180.00 27.39 5.48 ------------------------------------------------------------------------------------------------- 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 -75.74 -78.10 7.18 0.39 -63.20 161.80 21.58 1 2T 2T N CA 9 10 156.58 149.80 -42.10 2 11328 2T 3Q C N 14 16 -83.74 -73.00 17.40 1.00 -63.80 166.50 25.54 2 3Q 3Q N CA 16 17 154.39 140.70 -40.30 3 11329 3Q 4E C N 23 25 -144.61 -117.80 72.90 3.05 -63.60 140.76 23.15 3 4E 4E N CA 25 26 -155.41 136.80 -40.30 4 11330 4E 5Q C N 32 34 -59.38 -73.00 27.08 1.56 -63.80 157.66 23.41 4 5Q 5Q N CA 34 35 117.30 140.70 -40.30 5 11331 5Q 6A C N 41 43 -63.57 -68.20 12.37 0.84 -62.50 174.73 28.58 5 6A 6A N CA 43 44 133.83 145.30 -40.90 6 11333 7N 8Q C N 54 56 -78.75 -73.00 21.86 1.55 -63.80 160.61 22.85 6 8Q 8Q N CA 56 57 119.61 140.70 -40.30 7 11342 16D 17F C N 125 127 -92.18 -63.20 81.94 9.68 -63.20 81.94 9.68 7 17F 17F N CA 127 128 32.35 -44.30 -44.30 8 11343 17F 18K C N 136 138 -136.19 -62.90 76.78 13.30 -62.90 76.78 13.30 8 18K 18K N CA 138 139 -63.68 -40.80 -40.80 9 11345 19P 20F C N 152 154 51.58 58.10 6.85 0.79 -63.20 139.49 25.17 9 20F 20F N CA 154 155 34.98 32.90 -44.30 10 11348 22P 23G C N 175 177 -64.09 -62.40 2.33 0.33 82.20 153.99 11.68 10 23G 23G N CA 177 178 -39.60 -41.20 8.50 11 11352 26E 27D C N 205 207 -78.56 -70.90 74.81 3.31 -63.30 96.50 12.88 11 27D 27D N CA 207 208 -135.29 150.30 -40.00 12 11354 28P 29F C N 220 222 68.10 -71.40 144.42 10.98 -63.20 -169.81 21.83 12 29F 29F N CA 222 223 178.10 140.70 -44.30 13 11357 31A 32I C N 243 245 -152.67 -63.40 91.92 17.02 -63.40 91.92 17.02 13 32I 32I N CA 245 246 -65.54 -43.60 -43.60 14 11370 44W 45D C N 363 365 54.47 54.50 0.73 0.05 -63.30 143.29 24.37 14 45D 45D N CA 365 366 41.62 40.90 -40.00 15 11371 45D 46E C N 371 373 54.18 54.60 8.46 0.62 -63.60 148.93 25.55 15 46E 46E N CA 373 374 50.85 42.40 -40.30 16 11394 68A 69V C N 569 571 -118.34 -62.40 82.27 9.37 -62.40 82.27 9.37 16 69V 69V N CA 571 572 17.93 -42.40 -42.40 17 11401 75E 76S C N 634 636 -66.22 -72.40 26.07 1.33 -64.10 162.09 11.62 17 76S 76S N CA 636 637 127.08 152.40 -35.00 18 11402 76S 77S C N 640 642 56.43 56.90 6.97 0.48 -64.10 136.69 18.09 18 77S 77S N CA 642 643 29.45 36.40 -35.00 19 11412 86E 87L C N 713 715 45.61 60.20 48.26 1.80 -63.50 159.84 28.63 19 87L 87L N CA 715 716 75.60 29.60 -41.20 20 11413 87L 88S C N 721 723 -156.90 -136.60 29.85 0.98 -64.10 178.01 19.59 20 88S 88S N CA 723 724 173.09 151.20 -35.00 21 11414 88S 89D C N 727 729 -162.62 -96.50 84.90 3.54 -63.30 -177.96 28.79 21 89D 89D N CA 729 730 167.45 114.20 -40.00 22 11415 89D 90M C N 735 737 65.73 56.30 37.11 1.06 -63.40 135.00 26.93 22 90M 90M N CA 737 738 -1.10 34.80 -40.50 23 11463 137R 138S C N 1124 1126 71.83 56.90 49.21 2.11 -64.10 138.12 18.32 23 138S 138S N CA 1126 1127 -10.49 36.40 -35.00 24 11464 138S 139G C N 1130 1132 65.55 82.20 31.44 0.86 -62.40 149.01 28.17 24 139G 139G N CA 1132 1133 35.17 8.50 -41.20 25 11466 140Q 141E C N 1143 1145 -76.58 -69.30 71.46 5.70 -63.60 112.46 14.32 25 141E 141E N CA 1145 1146 71.41 142.50 -40.30 26 11467 141E 142E C N 1152 1154 -164.54 -117.80 48.81 1.50 -63.60 -163.28 31.79 26 142E 142E N CA 1154 1155 150.85 136.80 -40.30 27 11475 149Y 150A C N 1225 1227 -90.14 -62.50 33.26 6.75 -62.50 33.26 6.75 27 150A 150A N CA 1227 1228 -59.40 -40.90 -40.90 28 11489 163K 164V C N 1326 1328 73.71 55.90 20.78 1.61 -125.40 -162.53 10.81 28 164V 164V N CA 1328 1329 28.81 39.50 143.30 29 11492 166A 167E C N 1345 1347 77.80 -69.30 160.96 14.16 -63.60 -179.71 22.28 29 167E 167E N CA 1347 1348 -152.15 142.50 -40.30 30 11496 170E 171K C N 1377 1379 -61.95 -62.90 11.04 1.49 56.60 136.86 17.49 30 171K 171K N CA 1379 1380 -29.80 -40.80 38.60 31 11497 171K 172F C N 1386 1388 -58.42 -71.40 32.43 2.20 -63.20 155.35 21.89 31 172F 172F N CA 1388 1389 110.98 140.70 -44.30 32 11498 172F 173R C N 1397 1399 51.98 57.30 22.34 1.15 -63.00 152.91 27.61 32 173R 173R N CA 1399 1400 59.69 38.00 -41.10 33 11499 173R 174R C N 1408 1410 -159.41 -125.20 102.17 4.08 -63.00 126.58 22.89 33 174R 174R N CA 1410 1411 -123.13 140.60 -41.10 34 11504 178A 179T C N 1445 1447 -135.46 -63.20 72.28 11.38 -63.20 72.28 11.38 34 179T 179T N CA 1447 1448 -43.76 -42.10 -42.10 35 11505 179T 180A C N 1452 1454 -52.36 -68.20 17.93 1.74 -62.50 165.71 26.68 35 180A 180A N CA 1454 1455 153.70 145.30 -40.90 36 11506 180A 181R C N 1457 1459 -47.47 -72.10 24.65 1.86 -63.00 178.62 23.12 36 181R 181R N CA 1459 1460 140.96 141.90 -41.10 37 11507 181R 182A C N 1468 1470 -173.38 -134.00 74.71 2.90 -62.50 155.22 31.05 37 182A 182A N CA 1470 1471 -149.51 147.00 -40.90 38 11509 183L 184G C N 1481 1483 -169.11 -167.20 78.48 3.10 82.20 139.62 10.86 38 184G 184G N CA 1483 1484 96.14 174.60 8.50 39 11510 184G 185V C N 1485 1487 -85.45 -125.40 46.01 1.23 -62.40 164.50 19.58 39 185V 185V N CA 1487 1488 120.48 143.30 -42.40 40 11511 185V 186G C N 1492 1494 43.34 78.70 75.97 1.13 -62.40 120.44 18.52 40 186G 186G N CA 1494 1495 -98.86 -166.10 -41.20 41 11560 234A 235D C N 1868 1870 -89.99 -96.50 6.91 0.29 -63.30 154.19 17.58 41 235D 235D N CA 1870 1871 111.86 114.20 -40.00 42 11561 235D 236G C N 1876 1878 107.26 82.20 38.68 1.12 -62.40 170.86 31.26 42 236G 236G N CA 1878 1879 -20.96 8.50 -41.20 43 11562 236G 237S C N 1880 1882 -145.72 -136.60 22.38 1.26 -64.10 -175.23 11.73 43 237S 237S N CA 1882 1883 130.76 151.20 -35.00 44 11581 255G 256T C N 2010 2012 -119.36 -63.20 56.17 8.72 -63.20 56.17 8.72 44 256T 256T N CA 2012 2013 -41.06 -42.10 -42.10 45 11660 334L 335R C N 2630 2632 -104.49 -63.00 86.43 9.79 -63.00 86.43 9.79 45 335R 335R N CA 2632 2633 34.72 -41.10 -41.10 46 11679 353S 354A C N 2786 2788 76.32 55.40 34.58 1.49 -62.50 148.09 29.97 46 354A 354A N CA 2788 2789 10.67 38.20 -40.90 47 11688 362P 363H C N 2848 2850 -96.76 -63.20 80.92 8.65 -63.20 80.92 8.65 47 363H 363H N CA 2850 2851 31.33 -42.30 -42.30 48 11717 391L 392K C N 3074 3076 -151.64 -118.00 43.59 1.49 -62.90 176.33 28.19 48 392K 392K N CA 3076 3077 166.83 139.10 -40.80 49 11719 393E 394T C N 3092 3094 -110.40 -124.80 60.27 2.18 -63.20 135.56 14.81 49 394T 394T N CA 3094 3095 84.98 143.50 -42.10 50 11739 413L 414K C N 3254 3256 -53.31 -70.20 17.12 1.31 -62.90 176.22 22.38 50 414K 414K N CA 3256 3257 143.24 140.40 -40.80 51 11740 414K 415P C N 3263 3265 -61.31 -58.70 22.92 2.11 -64.50 159.56 12.07 51 415P 415P N CA 3265 3266 -53.27 -30.50 147.20 report______> Distribution of short non-bonded contacts: DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 FREQUENCY: 0 0 0 0 0 15 37 186 265 399 319 438 512 548 542 << 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 : 33956 33956 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7464 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 : 2345.3513 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 22.49121 1.000 2 Bond angle potential : 4555 2 10 2.332 2.332 392.7025 1.000 3 Stereochemical cosine torsion poten: 2082 0 78 48.547 48.547 738.8992 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.242 1.242 42.30087 1.000 5 Soft-sphere overlap restraints : 7464 0 0 0.003 0.003 7.108913 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) : 8445 0 7 0.340 0.340 213.6151 1.000 10 Distance restraints 2 (N-O) : 8198 0 6 0.436 0.436 317.0222 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 4 9.741 9.741 90.79473 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 1 75.443 75.443 88.77480 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 1 74.353 74.353 92.18285 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 72.279 72.279 83.56155 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 98.195 98.195 34.25013 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) : 3411 0 0 0.423 0.423 67.39619 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 50 37 29.736 58.717 66.76183 1.000 26 Distance restraints 4 (SDCH-SDCH) : 938 0 2 0.861 0.861 87.49094 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 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 -130.22 -124.80 19.78 0.70 -63.20 169.22 26.10 1 2T 2T N CA 9 10 162.52 143.50 -42.10 2 11328 2T 3Q C N 14 16 -82.49 -73.00 10.89 0.67 -63.80 174.66 26.68 2 3Q 3Q N CA 16 17 146.04 140.70 -40.30 3 11329 3Q 4E C N 23 25 -131.96 -117.80 22.06 0.75 -63.60 179.51 27.78 3 4E 4E N CA 25 26 153.71 136.80 -40.30 4 11330 4E 5Q C N 32 34 -91.44 -73.00 19.28 1.26 -63.80 175.56 27.29 4 5Q 5Q N CA 34 35 146.33 140.70 -40.30 5 11331 5Q 6A C N 41 43 -122.54 -134.00 15.08 0.86 -62.50 173.05 31.57 5 6A 6A N CA 43 44 156.80 147.00 -40.90 6 11333 7N 8Q C N 54 56 -71.29 -73.00 15.64 0.99 -63.80 165.63 23.97 6 8Q 8Q N CA 56 57 125.16 140.70 -40.30 7 11342 16D 17F C N 125 127 -94.66 -63.20 84.02 9.85 -63.20 84.02 9.85 7 17F 17F N CA 127 128 33.60 -44.30 -44.30 8 11343 17F 18K C N 136 138 -139.78 -62.90 80.15 13.86 -62.90 80.15 13.86 8 18K 18K N CA 138 139 -63.44 -40.80 -40.80 9 11345 19P 20F C N 152 154 49.09 58.10 12.88 0.86 -63.20 141.69 25.55 9 20F 20F N CA 154 155 42.11 32.90 -44.30 10 11348 22P 23G C N 175 177 -65.47 -62.40 3.86 0.57 82.20 155.08 11.74 10 23G 23G N CA 177 178 -38.86 -41.20 8.50 11 11352 26E 27D C N 205 207 44.52 -70.90 130.04 10.91 -63.30 153.87 17.32 11 27D 27D N CA 207 208 -149.78 150.30 -40.00 12 11355 29F 30P C N 231 233 -61.32 -58.70 25.63 1.91 -64.50 152.24 11.19 12 30P 30P N CA 233 234 -5.00 -30.50 147.20 13 11357 31A 32I C N 243 245 -139.70 -63.40 78.40 14.50 -63.40 78.40 14.50 13 32I 32I N CA 245 246 -61.64 -43.60 -43.60 14 11370 44W 45D C N 363 365 55.33 54.50 4.07 0.24 -63.30 141.38 24.09 14 45D 45D N CA 365 366 36.92 40.90 -40.00 15 11371 45D 46E C N 371 373 57.87 54.60 3.34 0.42 -63.60 147.34 25.34 15 46E 46E N CA 373 374 43.10 42.40 -40.30 16 11394 68A 69V C N 569 571 -118.91 -62.40 81.95 9.37 -62.40 81.95 9.37 16 69V 69V N CA 571 572 16.95 -42.40 -42.40 17 11401 75E 76S C N 634 636 -65.76 -72.40 21.09 1.03 -64.10 167.40 12.03 17 76S 76S N CA 636 637 132.39 152.40 -35.00 18 11402 76S 77S C N 640 642 54.56 56.90 4.31 0.19 -64.10 140.38 18.37 18 77S 77S N CA 642 643 40.01 36.40 -35.00 19 11412 86E 87L C N 713 715 44.29 60.20 45.25 1.60 -63.50 156.28 28.04 19 87L 87L N CA 715 716 71.96 29.60 -41.20 20 11413 87L 88S C N 721 723 -151.70 -136.60 25.51 0.90 -64.10 176.51 19.10 20 88S 88S N CA 723 724 171.76 151.20 -35.00 21 11414 88S 89D C N 727 729 -176.07 -96.50 81.45 3.31 -63.30 177.29 19.38 21 89D 89D N CA 729 730 96.80 114.20 -40.00 22 11415 89D 90M C N 735 737 162.31 56.30 122.97 15.53 -63.40 134.92 24.13 22 90M 90M N CA 737 738 -27.50 34.80 -40.50 23 11421 95L 96F C N 785 787 -87.58 -124.20 66.42 2.05 -63.20 134.42 17.10 23 96F 96F N CA 787 788 87.89 143.30 -44.30 24 11422 96F 97G C N 796 798 154.91 82.20 73.72 4.45 -62.40 147.54 24.57 24 97G 97G N CA 798 799 -3.67 8.50 -41.20 25 11463 137R 138S C N 1124 1126 -175.19 -136.60 94.95 3.85 -64.10 141.12 18.05 25 138S 138S N CA 1126 1127 -122.04 151.20 -35.00 26 11464 138S 139G C N 1130 1132 116.66 82.20 35.65 2.00 -62.40 -176.40 34.13 26 139G 139G N CA 1132 1133 -0.63 8.50 -41.20 27 11467 141E 142E C N 1152 1154 -52.13 -69.30 17.88 1.51 -63.60 172.59 22.40 27 142E 142E N CA 1154 1155 147.49 142.50 -40.30 28 11475 149Y 150A C N 1225 1227 -93.19 -62.50 32.79 6.64 -62.50 32.79 6.64 28 150A 150A N CA 1227 1228 -52.43 -40.90 -40.90 29 11489 163K 164V C N 1326 1328 70.09 55.90 14.89 1.41 -125.40 -163.03 10.67 29 164V 164V N CA 1328 1329 34.99 39.50 143.30 30 11492 166A 167E C N 1345 1347 -56.40 -69.30 25.90 2.33 -63.60 154.91 20.27 30 167E 167E N CA 1347 1348 164.95 142.50 -40.30 31 11498 172F 173R C N 1397 1399 -160.90 -125.20 66.76 3.70 -63.00 158.99 18.20 31 173R 173R N CA 1399 1400 84.18 140.60 -41.10 32 11499 173R 174R C N 1408 1410 -145.18 -125.20 97.77 4.25 -63.00 116.51 20.85 32 174R 174R N CA 1410 1411 -123.69 140.60 -41.10 33 11504 178A 179T C N 1445 1447 -122.85 -124.80 81.93 3.57 -63.20 110.07 17.89 33 179T 179T N CA 1447 1448 -134.60 143.50 -42.10 34 11505 179T 180A C N 1452 1454 77.66 -68.20 147.48 13.20 -62.50 -153.23 31.71 34 180A 180A N CA 1454 1455 167.08 145.30 -40.90 35 11506 180A 181R C N 1457 1459 -120.83 -125.20 32.68 1.48 -63.00 160.12 18.54 35 181R 181R N CA 1459 1460 108.21 140.60 -41.10 36 11507 181R 182A C N 1468 1470 171.51 -134.00 59.79 1.36 -62.50 -166.00 38.32 36 182A 182A N CA 1470 1471 171.59 147.00 -40.90 37 11508 182A 183L C N 1473 1475 -64.92 -70.70 7.41 0.49 -63.50 178.16 24.66 37 183L 183L N CA 1475 1476 136.96 141.60 -41.20 38 11510 184G 185V C N 1485 1487 -74.53 -125.40 57.19 1.55 -62.40 160.03 19.58 38 185V 185V N CA 1487 1488 117.17 143.30 -42.40 39 11561 235D 236G C N 1876 1878 155.54 82.20 105.17 8.04 -62.40 -170.71 27.14 39 236G 236G N CA 1878 1879 83.89 8.50 -41.20 40 11562 236G 237S C N 1880 1882 -171.71 -136.60 47.38 2.62 -64.10 -171.82 13.15 40 237S 237S N CA 1882 1883 119.38 151.20 -35.00 41 11581 255G 256T C N 2010 2012 -125.21 -63.20 64.90 8.95 -63.20 64.90 8.95 41 256T 256T N CA 2012 2013 -22.95 -42.10 -42.10 42 11629 303I 304G C N 2392 2394 -56.47 -62.40 7.17 1.35 82.20 146.00 11.07 42 304G 304G N CA 2394 2395 -37.17 -41.20 8.50 43 11660 334L 335R C N 2630 2632 -110.66 -63.00 93.31 10.56 -63.00 93.31 10.56 43 335R 335R N CA 2632 2633 39.12 -41.10 -41.10 44 11679 353S 354A C N 2786 2788 76.55 55.40 34.72 1.51 -62.50 148.30 30.01 44 354A 354A N CA 2788 2789 10.67 38.20 -40.90 45 11688 362P 363H C N 2848 2850 -96.90 -63.20 86.49 9.28 -63.20 86.49 9.28 45 363H 363H N CA 2850 2851 37.35 -42.30 -42.30 46 11717 391L 392K C N 3074 3076 -141.68 -118.00 31.08 1.07 -62.90 178.32 27.87 46 392K 392K N CA 3076 3077 159.23 139.10 -40.80 47 11719 393E 394T C N 3092 3094 -115.44 -124.80 55.76 2.12 -63.20 140.69 15.26 47 394T 394T N CA 3094 3095 88.52 143.50 -42.10 48 11739 413L 414K C N 3254 3256 -164.54 -118.00 48.30 1.64 -62.90 -164.37 31.45 48 414K 414K N CA 3256 3257 152.04 139.10 -40.80 49 11740 414K 415P C N 3263 3265 -63.42 -58.70 7.15 0.95 -64.50 176.93 13.26 49 415P 415P N CA 3265 3266 -35.87 -30.50 147.20 50 11742 416S 417K C N 3276 3278 -152.38 -118.00 85.19 3.54 -62.90 135.80 22.81 50 417K 417K N CA 3278 3279 -142.95 139.10 -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 24 32 212 289 391 313 411 542 573 532 << 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 : 33956 33956 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7328 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 : 2478.2990 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 27.77247 1.000 2 Bond angle potential : 4555 0 13 2.112 2.112 394.8662 1.000 3 Stereochemical cosine torsion poten: 2082 0 69 47.989 47.989 730.9925 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.303 1.303 46.86194 1.000 5 Soft-sphere overlap restraints : 7328 0 2 0.005 0.005 20.24503 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) : 8445 0 6 0.348 0.348 251.1787 1.000 10 Distance restraints 2 (N-O) : 8198 0 12 0.450 0.450 355.6730 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 6 9.795 9.795 97.36489 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 3 78.964 78.964 92.08284 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 72.069 72.069 91.04401 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 70.594 70.594 87.92043 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 111.214 111.214 38.01469 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) : 3411 0 0 0.432 0.432 69.56149 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 43 29.732 60.643 80.00562 1.000 26 Distance restraints 4 (SDCH-SDCH) : 938 0 3 0.918 0.918 94.71401 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 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 -112.20 -124.80 16.29 0.56 -63.20 -178.00 20.49 1 2T 2T N CA 9 10 133.18 143.50 -42.10 2 11330 4E 5Q C N 32 34 -167.61 -121.10 46.75 1.66 -63.80 -156.31 35.26 2 5Q 5Q N CA 34 35 144.44 139.70 -40.30 3 11331 5Q 6A C N 41 43 -136.20 -134.00 14.91 0.79 -62.50 173.76 32.42 3 6A 6A N CA 43 44 161.75 147.00 -40.90 4 11333 7N 8Q C N 54 56 -135.13 -121.10 19.19 0.62 -63.80 -178.49 30.44 4 8Q 8Q N CA 56 57 152.79 139.70 -40.30 5 11343 17F 18K C N 136 138 -105.27 -62.90 46.91 8.19 -62.90 46.91 8.19 5 18K 18K N CA 138 139 -60.94 -40.80 -40.80 6 11345 19P 20F C N 152 154 46.95 58.10 16.19 1.06 -63.20 141.57 25.51 6 20F 20F N CA 154 155 44.64 32.90 -44.30 7 11348 22P 23G C N 175 177 -64.72 -62.40 3.39 0.47 82.20 154.32 11.68 7 23G 23G N CA 177 178 -38.72 -41.20 8.50 8 11352 26E 27D C N 205 207 24.49 -70.90 95.60 7.02 -63.30 -163.22 20.89 8 27D 27D N CA 207 208 143.90 150.30 -40.00 9 11353 27D 28P C N 213 215 -57.24 -58.70 20.59 1.59 -64.50 161.93 12.47 9 28P 28P N CA 215 216 -51.04 -30.50 147.20 10 11354 28P 29F C N 220 222 -72.41 -71.40 8.60 0.66 -63.20 166.71 23.77 10 29F 29F N CA 222 223 149.24 140.70 -44.30 11 11357 31A 32I C N 243 245 -153.42 -63.40 90.22 16.30 -63.40 90.22 16.30 11 32I 32I N CA 245 246 -49.51 -43.60 -43.60 12 11370 44W 45D C N 363 365 58.21 -70.90 140.03 11.71 -63.30 167.64 19.13 12 45D 45D N CA 365 366 -155.48 150.30 -40.00 13 11394 68A 69V C N 569 571 -117.45 -62.40 76.12 8.85 -62.40 76.12 8.85 13 69V 69V N CA 571 572 10.18 -42.40 -42.40 14 11401 75E 76S C N 634 636 -61.98 -72.40 29.07 1.40 -64.10 160.28 11.74 14 76S 76S N CA 636 637 125.26 152.40 -35.00 15 11402 76S 77S C N 640 642 53.72 56.90 4.06 0.28 -64.10 139.09 18.21 15 77S 77S N CA 642 643 38.92 36.40 -35.00 16 11412 86E 87L C N 713 715 46.27 60.20 36.63 1.27 -63.50 151.68 27.42 16 87L 87L N CA 715 716 63.48 29.60 -41.20 17 11413 87L 88S C N 721 723 -135.16 -136.60 23.70 1.23 -64.10 166.11 17.12 17 88S 88S N CA 723 724 174.85 151.20 -35.00 18 11414 88S 89D C N 727 729 -116.56 -70.90 82.26 2.82 -63.30 114.43 17.55 18 89D 89D N CA 729 730 -141.28 150.30 -40.00 19 11415 89D 90M C N 735 737 -60.03 -63.40 87.48 13.32 -63.40 87.48 13.32 19 90M 90M N CA 737 738 46.91 -40.50 -40.50 20 11416 90M 91K C N 743 745 -92.80 -70.20 75.58 4.94 -62.90 110.79 16.16 20 91K 91K N CA 745 746 -147.48 140.40 -40.80 21 11417 91K 92K C N 752 754 53.66 56.60 25.88 2.08 -62.90 128.33 22.41 21 92K 92K N CA 754 755 12.89 38.60 -40.80 22 11421 95L 96F C N 785 787 -83.58 -63.20 94.34 11.81 -63.20 94.34 11.81 22 96F 96F N CA 787 788 47.81 -44.30 -44.30 23 11422 96F 97G C N 796 798 179.62 82.20 99.78 7.36 -62.40 137.83 20.88 23 97G 97G N CA 798 799 30.06 8.50 -41.20 24 11463 137R 138S C N 1124 1126 93.68 -136.60 130.81 4.77 -64.10 -137.43 18.06 24 138S 138S N CA 1126 1127 168.02 151.20 -35.00 25 11467 141E 142E C N 1152 1154 -59.28 -69.30 10.44 0.89 -63.60 174.32 23.01 25 142E 142E N CA 1154 1155 145.44 142.50 -40.30 26 11489 163K 164V C N 1326 1328 65.19 55.90 9.30 1.03 -125.40 -161.12 10.66 26 164V 164V N CA 1328 1329 39.12 39.50 143.30 27 11493 167E 168C C N 1354 1356 -63.34 -69.10 177.48 11.11 -117.90 -173.75 8.01 27 168C 168C N CA 1356 1357 -40.82 141.80 141.10 28 11496 170E 171K C N 1377 1379 156.40 -118.00 94.02 3.12 56.60 171.42 19.68 28 171K 171K N CA 1379 1380 177.98 139.10 38.60 29 11497 171K 172F C N 1386 1388 -71.59 -71.40 5.78 0.46 -63.20 169.43 24.09 29 172F 172F N CA 1388 1389 146.47 140.70 -44.30 30 11498 172F 173R C N 1397 1399 60.97 57.30 12.80 0.64 -63.00 140.84 25.66 30 173R 173R N CA 1399 1400 25.74 38.00 -41.10 31 11499 173R 174R C N 1408 1410 -123.45 -125.20 77.08 3.76 -63.00 117.91 19.98 31 174R 174R N CA 1410 1411 -142.34 140.60 -41.10 32 11504 178A 179T C N 1445 1447 -14.22 -124.80 115.06 5.21 -63.20 161.44 23.96 32 179T 179T N CA 1447 1448 111.73 143.50 -42.10 33 11505 179T 180A C N 1452 1454 -70.09 -68.20 4.37 0.41 -62.50 177.90 29.53 33 180A 180A N CA 1454 1455 141.36 145.30 -40.90 34 11506 180A 181R C N 1457 1459 177.96 -125.20 77.46 2.33 -63.00 173.10 30.86 34 181R 181R N CA 1459 1460 -166.77 140.60 -41.10 35 11507 181R 182A C N 1468 1470 -77.16 -68.20 37.56 2.71 -62.50 138.11 23.38 35 182A 182A N CA 1470 1471 -178.23 145.30 -40.90 36 11508 182A 183L C N 1473 1475 -57.54 -70.70 26.04 1.61 -63.50 160.44 22.62 36 183L 183L N CA 1475 1476 119.12 141.60 -41.20 37 11510 184G 185V C N 1485 1487 -134.51 -125.40 25.69 1.01 -62.40 166.68 25.52 37 185V 185V N CA 1487 1488 167.32 143.30 -42.40 38 11511 185V 186G C N 1492 1494 58.98 78.70 60.11 0.99 -62.40 139.19 21.31 38 186G 186G N CA 1494 1495 -109.31 -166.10 -41.20 39 11545 219N 220P C N 1754 1756 -49.71 -58.70 13.46 0.90 -64.50 172.93 13.70 39 220P 220P N CA 1756 1757 -40.51 -30.50 147.20 40 11546 220P 221L C N 1761 1763 147.69 -108.50 112.49 4.99 -70.70 145.69 12.01 40 221L 221L N CA 1763 1764 175.84 132.50 141.60 41 11560 234A 235D C N 1868 1870 -87.28 -96.50 12.85 0.54 -63.30 147.22 16.85 41 235D 235D N CA 1870 1871 105.25 114.20 -40.00 42 11561 235D 236G C N 1876 1878 106.24 82.20 42.11 1.16 -62.40 169.31 30.81 42 236G 236G N CA 1878 1879 -26.08 8.50 -41.20 43 11562 236G 237S C N 1880 1882 -137.13 -136.60 19.26 0.99 -64.10 -177.78 11.37 43 237S 237S N CA 1882 1883 131.95 151.20 -35.00 44 11581 255G 256T C N 2010 2012 -121.43 -63.20 59.00 8.66 -63.20 59.00 8.66 44 256T 256T N CA 2012 2013 -32.59 -42.10 -42.10 45 11660 334L 335R C N 2630 2632 -109.44 -63.00 94.87 10.74 -63.00 94.87 10.74 45 335R 335R N CA 2632 2633 41.63 -41.10 -41.10 46 11679 353S 354A C N 2786 2788 76.69 55.40 35.22 1.52 -62.50 148.25 29.99 46 354A 354A N CA 2788 2789 10.14 38.20 -40.90 47 11688 362P 363H C N 2848 2850 -97.74 -63.20 85.93 9.20 -63.20 85.93 9.20 47 363H 363H N CA 2850 2851 36.38 -42.30 -42.30 48 11717 391L 392K C N 3074 3076 -148.27 -118.00 42.71 1.51 -62.90 172.57 27.50 48 392K 392K N CA 3076 3077 169.23 139.10 -40.80 49 11719 393E 394T C N 3092 3094 -109.41 -124.80 58.84 2.09 -63.20 136.85 15.01 49 394T 394T N CA 3094 3095 86.71 143.50 -42.10 50 11739 413L 414K C N 3254 3256 -171.18 -118.00 54.27 2.25 -62.90 -159.20 23.19 50 414K 414K N CA 3256 3257 128.30 139.10 -40.80 51 11740 414K 415P C N 3263 3265 -56.40 -58.70 11.45 0.78 -64.50 171.27 13.21 51 415P 415P N CA 3265 3266 -41.72 -30.50 147.20 52 11742 416S 417K C N 3276 3278 -147.79 -118.00 82.04 3.48 -62.90 133.98 22.35 52 417K 417K N CA 3278 3279 -144.45 139.10 -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 1 21 42 214 266 390 342 416 506 583 554 << end of ENERGY. Dynamically allocated memory at finish [B,kB,MB]: 17311335 16905.601 16.509 Starting time : 2000/12/06 18:28:50.095 Closing time : 2000/12/06 19:00:30.675 Total CPU time [seconds] : 0.00