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 16:51:26.275 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 ---------------------------------------------- 43 1 33 37 Y W 13.316 143 1 131 136 Q E 11.184 358 1 336 339 D T 9.910 END OF TABLE delete__443_> Restraints marked for deletion were removed. Total number of restraints before, now: 36820 33811 >> 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 : 33811 33811 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7400 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 : 2430.4460 Symmetry term within energy : 0.0000 Summary of the restraint violations: NUM ... number of restraints. NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. RVIOL ... relative difference from the best value. NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). RMS_2 ... RMS(feature, best_value, NUMB). MOL.PDF ... scaled contribution to -Ln(Molecular pdf). # RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i ------------------------------------------------------------------------------------------------------ 1 Bond length potential : 3362 0 0 0.005 0.005 24.48398 1.000 2 Bond angle potential : 4555 5 19 2.729 2.729 482.7209 1.000 3 Stereochemical cosine torsion poten: 2082 0 55 46.566 46.566 689.3199 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.302 1.302 46.32933 1.000 5 Soft-sphere overlap restraints : 7400 0 0 0.003 0.003 7.993917 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) : 8227 3 8 0.461 0.461 269.1534 1.000 10 Distance restraints 2 (N-O) : 8071 1 14 0.451 0.451 337.6212 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 5 9.657 9.657 90.20511 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 75.508 75.508 101.4215 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 0 74.172 74.172 97.61457 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 73.920 73.920 81.26112 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 90.199 90.199 35.35462 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) : 3573 0 0 0.392 0.392 57.27681 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 45 38 26.236 56.433 30.18739 1.000 26 Distance restraints 4 (SDCH-SDCH) : 976 0 4 0.856 0.856 79.50140 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990001 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 List of the violated restraints: A restraint is violated when the relative difference from the best value (RVIOL) is larger than CUTOFF. ICSR ... index of a restraint in the current set. RESNO ... residue numbers of the first two atoms. ATM ... IUPAC atom names of the first two atoms. FEAT ... the value of the feature in the model. restr ... the mean of the basis restraint with the smallest difference from the model (local minimum). viol ... difference from the local minimum. rviol ... relative difference from the local minimum. RESTR ... the best value (global minimum). VIOL ... difference from the best value. RVIOL ... relative difference from the best value. ------------------------------------------------------------------------------------------------- Feature 2 : Bond angle potential List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 3433 7N 7N ND2 CG 53 51 139.07 122.50 16.57 4.61 122.50 16.57 4.61 ------------------------------------------------------------------------------------------------- Feature 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 -1.98 -179.18 177.20 41.18 -179.18 177.20 41.18 ------------------------------------------------------------------------------------------------- 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 -117.85 -124.80 16.94 0.92 -63.20 168.09 25.18 1 2T 2T N CA 9 10 158.94 143.50 -42.10 2 11328 2T 3Q C N 14 16 -72.25 -73.00 4.26 0.29 -63.80 175.01 26.18 2 3Q 3Q N CA 16 17 144.89 140.70 -40.30 3 11329 3Q 4E C N 23 25 -102.72 -117.80 20.25 1.07 -63.60 173.84 25.39 3 4E 4E N CA 25 26 150.31 136.80 -40.30 4 11330 4E 5Q C N 32 34 -74.28 -73.00 16.94 1.08 -63.80 162.45 24.44 4 5Q 5Q N CA 34 35 157.59 140.70 -40.30 5 11331 5Q 6A C N 41 43 -60.75 -68.20 9.61 0.62 -62.50 179.88 29.39 5 6A 6A N CA 43 44 139.23 145.30 -40.90 6 11332 6A 7N C N 46 48 -136.30 -119.90 39.54 1.38 -63.20 163.21 24.52 6 7N 7N N CA 48 49 172.98 137.00 -41.10 7 11333 7N 8Q C N 54 56 -61.98 -73.00 13.87 0.82 -63.80 172.59 25.47 7 8Q 8Q N CA 56 57 132.27 140.70 -40.30 8 11334 8Q 9S C N 63 65 -134.43 -136.60 15.48 0.83 -64.10 173.37 17.57 8 9S 9S N CA 65 66 166.53 151.20 -35.00 9 11335 9S 10E C N 69 71 -72.24 -69.30 11.55 0.78 -63.60 166.26 22.64 9 10E 10E N CA 71 72 153.67 142.50 -40.30 10 11336 10E 11T C N 78 80 -108.94 -124.80 17.42 0.71 -63.20 -175.83 20.92 10 11T 11T N CA 80 81 136.30 143.50 -42.10 11 11337 11T 12K C N 85 87 -97.27 -118.00 55.46 2.34 -62.90 132.98 15.73 11 12K 12K N CA 87 88 87.66 139.10 -40.80 12 11341 15F 16D C N 117 119 -85.30 -70.90 65.34 2.56 -63.30 108.22 14.76 12 16D 16D N CA 119 120 -145.96 150.30 -40.00 13 11343 17F 18K C N 136 138 -122.79 -118.00 34.06 1.71 -62.90 157.98 18.24 13 18K 18K N CA 138 139 105.39 139.10 -40.80 14 11345 19P 20F C N 152 154 58.94 -71.40 130.53 9.05 -124.20 176.92 6.78 14 20F 20F N CA 154 155 147.69 140.70 143.30 15 11364 38A 39T C N 304 306 -89.82 -63.20 66.21 7.12 -63.20 66.21 7.12 15 39T 39T N CA 306 307 18.52 -42.10 -42.10 16 11369 43Y 44W C N 349 351 -116.15 -124.90 16.73 0.95 -63.00 166.84 24.40 16 44W 44W N CA 351 352 157.66 143.40 -44.20 17 11372 46E 47G C N 380 382 -141.62 -167.20 28.85 0.45 82.20 -155.35 15.51 17 47G 47G N CA 382 383 161.26 174.60 8.50 18 11400 74W 75E C N 625 627 74.13 54.60 29.95 1.70 -63.60 150.23 25.72 18 75E 75E N CA 627 628 19.70 42.40 -40.30 19 11407 81S 82S C N 678 680 -70.10 -72.40 36.29 2.21 -64.10 136.51 10.26 19 82S 82S N CA 680 681 -171.38 152.40 -35.00 20 11408 82S 83A C N 684 686 -56.47 -68.20 40.44 2.85 -62.50 147.62 24.49 20 83A 83A N CA 686 687 106.60 145.30 -40.90 21 11465 139G 140Q C N 1134 1136 -85.92 -73.00 31.82 1.86 -63.80 151.54 23.46 21 140Q 140Q N CA 1136 1137 169.78 140.70 -40.30 22 11466 140Q 141E C N 1143 1145 -85.51 -69.30 43.01 2.70 -63.60 139.09 19.78 22 141E 141E N CA 1145 1146 -177.66 142.50 -40.30 23 11488 162L 163K C N 1317 1319 139.46 56.60 83.72 9.22 56.60 83.72 9.22 23 163K 163K N CA 1319 1320 26.64 38.60 38.60 24 11508 182A 183L C N 1473 1475 164.86 -108.50 93.20 4.14 -63.50 -158.96 35.75 24 183L 183L N CA 1475 1476 166.86 132.50 -41.20 25 11509 183L 184G C N 1481 1483 -133.35 -167.20 52.98 1.31 82.20 -168.76 14.82 25 184G 184G N CA 1483 1484 133.84 174.60 8.50 26 11511 185V 186G C N 1492 1494 68.39 78.70 20.60 0.31 82.20 157.38 8.33 26 186G 186G N CA 1494 1495 -148.27 -166.10 8.50 27 11512 186G 187L C N 1496 1498 -96.76 -108.50 15.56 0.69 -63.50 166.84 21.49 27 187L 187L N CA 1498 1499 122.29 132.50 -41.20 28 11515 189P 190R C N 1518 1520 60.22 57.30 28.51 1.68 -63.00 133.26 24.12 28 190R 190R N CA 1520 1521 9.64 38.00 -41.10 29 11517 191V 192D C N 1536 1538 167.33 -96.50 99.03 4.03 -63.30 -176.20 20.72 29 192D 192D N CA 1538 1539 90.57 114.20 -40.00 30 11547 221L 222E C N 1769 1771 -166.00 -117.80 73.97 2.49 -69.30 109.05 6.51 30 222E 222E N CA 1771 1772 -167.09 136.80 142.50 31 11560 234A 235D C N 1868 1870 -60.34 -96.50 57.63 2.37 -63.30 160.95 19.69 31 235D 235D N CA 1870 1871 159.08 114.20 -40.00 32 11561 235D 236G C N 1876 1878 76.43 78.70 25.98 0.65 -62.40 170.52 25.20 32 236G 236G N CA 1878 1879 -140.22 -166.10 -41.20 33 11562 236G 237S C N 1880 1882 -165.57 -64.10 121.32 11.60 -64.10 121.32 11.60 33 237S 237S N CA 1882 1883 31.50 -35.00 -35.00 34 11628 302R 303I C N 2384 2386 -110.57 -63.40 79.55 12.10 -63.40 79.55 12.10 34 303I 303I N CA 2386 2387 20.46 -43.60 -43.60 35 11641 315Y 316C C N 2494 2496 59.68 -69.10 148.44 13.79 -117.90 -167.42 7.81 35 316C 316C N CA 2496 2497 -144.37 141.80 141.10 36 11660 334L 335R C N 2630 2632 -104.23 -63.00 67.24 7.69 -63.00 67.24 7.69 36 335R 335R N CA 2632 2633 12.02 -41.10 -41.10 37 11666 340F 341S C N 2678 2680 -56.47 -64.10 35.73 2.25 -72.40 138.61 8.71 37 341S 341S N CA 2680 2681 -69.90 -35.00 152.40 38 11667 341S 342R C N 2684 2686 -109.49 -125.20 58.93 2.46 57.30 172.96 17.69 38 342R 342R N CA 2686 2687 83.81 140.60 38.00 39 11674 348V 349R C N 2743 2745 -98.93 -125.20 48.59 1.67 -63.00 145.33 17.50 39 349R 349R N CA 2745 2746 99.72 140.60 -41.10 40 11677 351D 352T C N 2773 2775 -126.68 -124.80 6.67 0.34 -63.20 -169.89 20.88 40 352T 352T N CA 2775 2776 137.10 143.50 -42.10 41 11683 357A 358Y C N 2810 2812 -109.17 -98.40 90.26 9.49 -63.50 94.02 13.08 41 358Y 358Y N CA 2812 2813 38.78 128.40 -43.40 42 11721 395P 396V C N 3106 3108 -64.35 -73.50 24.50 1.93 -62.40 158.89 20.00 42 396V 396V N CA 3108 3109 116.48 139.20 -42.40 43 11739 413L 414K C N 3254 3256 -47.58 -70.20 23.96 1.91 -62.90 171.58 21.49 43 414K 414K N CA 3256 3257 148.30 140.40 -40.80 44 11740 414K 415P C N 3263 3265 -66.34 -58.70 14.61 0.86 -64.50 165.26 12.43 44 415P 415P N CA 3265 3266 -18.05 -30.50 147.20 45 11742 416S 417K C N 3276 3278 60.15 56.60 17.75 1.54 -62.90 156.56 27.08 45 417K 417K N CA 3278 3279 55.99 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 0 19 28 231 302 395 357 415 561 561 522 << 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 : 33811 33811 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7739 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 : 2507.0180 Symmetry term within energy : 0.0000 Summary of the restraint violations: NUM ... number of restraints. NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. RVIOL ... relative difference from the best value. NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). RMS_2 ... RMS(feature, best_value, NUMB). MOL.PDF ... scaled contribution to -Ln(Molecular pdf). # RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i ------------------------------------------------------------------------------------------------------ 1 Bond length potential : 3362 0 0 0.005 0.005 23.79869 1.000 2 Bond angle potential : 4555 4 21 2.773 2.773 498.7357 1.000 3 Stereochemical cosine torsion poten: 2082 0 53 46.628 46.628 697.1020 1.000 4 Stereochemical improper torsion pot: 1327 0 1 1.292 1.292 45.73085 1.000 5 Soft-sphere overlap restraints : 7739 0 0 0.003 0.003 7.601639 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) : 8227 1 9 0.453 0.453 258.9309 1.000 10 Distance restraints 2 (N-O) : 8071 1 11 0.463 0.463 321.7359 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 9.821 9.821 99.22069 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 5 78.722 78.722 122.6857 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 3 76.150 76.150 113.9516 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 1 74.251 74.251 84.94479 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 107.995 107.995 35.02922 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) : 3573 0 0 0.418 0.418 73.56856 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 44 37 26.439 58.300 15.86387 1.000 26 Distance restraints 4 (SDCH-SDCH) : 976 0 5 0.974 0.974 108.1174 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990002 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 List of the violated restraints: A restraint is violated when the relative difference from the best value (RVIOL) is larger than CUTOFF. ICSR ... index of a restraint in the current set. RESNO ... residue numbers of the first two atoms. ATM ... IUPAC atom names of the first two atoms. FEAT ... the value of the feature in the model. restr ... the mean of the basis restraint with the smallest difference from the model (local minimum). viol ... difference from the local minimum. rviol ... relative difference from the local minimum. RESTR ... the best value (global minimum). VIOL ... difference from the best value. RVIOL ... relative difference from the best value. ------------------------------------------------------------------------------------------------- Feature 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 -0.70 -179.18 178.48 41.48 -179.18 178.48 41.48 ------------------------------------------------------------------------------------------------- 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 -111.96 -124.80 12.91 0.71 -63.20 179.87 26.31 1 2T 2T N CA 9 10 144.76 143.50 -42.10 2 11328 2T 3Q C N 14 16 -117.69 -121.10 7.28 0.38 -63.80 -178.26 29.59 2 3Q 3Q N CA 16 17 146.13 139.70 -40.30 3 11329 3Q 4E C N 23 25 -71.53 -69.30 2.93 0.16 -63.60 175.48 23.83 3 4E 4E N CA 25 26 144.40 142.50 -40.30 4 11330 4E 5Q C N 32 34 -117.37 -121.10 5.23 0.17 -63.80 -175.71 24.63 4 5Q 5Q N CA 34 35 136.03 139.70 -40.30 5 11331 5Q 6A C N 41 43 -147.70 -134.00 15.61 0.36 -62.50 -174.63 34.94 5 6A 6A N CA 43 44 154.47 147.00 -40.90 6 11332 6A 7N C N 46 48 -76.51 -71.20 8.08 0.43 -63.20 170.54 22.06 6 7N 7N N CA 48 49 148.88 142.80 -41.10 7 11333 7N 8Q C N 54 56 -84.02 -73.00 34.16 2.46 -63.80 150.04 21.05 7 8Q 8Q N CA 56 57 108.37 140.70 -40.30 8 11334 8Q 9S C N 63 65 177.60 -136.60 48.31 1.57 -64.10 -162.27 22.86 8 9S 9S N CA 65 66 166.56 151.20 -35.00 9 11335 9S 10E C N 69 71 -113.56 -117.80 6.16 0.20 -63.60 179.72 21.63 9 10E 10E N CA 71 72 132.33 136.80 -40.30 10 11336 10E 11T C N 78 80 -107.47 -124.80 49.50 1.66 -63.20 146.10 16.23 10 11T 11T N CA 80 81 97.13 143.50 -42.10 11 11337 11T 12K C N 85 87 -164.95 -118.00 51.06 2.30 -62.90 -170.37 21.90 11 12K 12K N CA 87 88 119.03 139.10 -40.80 12 11341 15F 16D C N 117 119 -91.56 -70.90 57.39 1.99 -63.30 119.56 16.57 12 16D 16D N CA 119 120 -156.17 150.30 -40.00 13 11342 16D 17F C N 125 127 -71.33 -71.40 30.23 2.44 -63.20 154.99 20.98 13 17F 17F N CA 127 128 110.47 140.70 -44.30 14 11343 17F 18K C N 136 138 76.99 56.60 42.25 2.14 -62.90 146.17 25.30 14 18K 18K N CA 138 139 1.59 38.60 -40.80 15 11364 38A 39T C N 304 306 -89.76 -63.20 63.69 6.82 -63.20 63.69 6.82 15 39T 39T N CA 306 307 15.79 -42.10 -42.10 16 11369 43Y 44W C N 349 351 -135.54 -124.90 34.52 1.41 -63.00 157.29 24.55 16 44W 44W N CA 351 352 176.24 143.40 -44.20 17 11370 44W 45D C N 363 365 -109.40 -96.50 79.44 3.35 -63.30 135.50 19.71 17 45D 45D N CA 365 366 -167.41 114.20 -40.00 18 11371 45D 46E C N 371 373 54.98 54.60 6.48 0.53 -63.60 148.36 25.47 18 46E 46E N CA 373 374 48.87 42.40 -40.30 19 11372 46E 47G C N 380 382 101.57 78.70 61.54 0.96 82.20 129.71 7.26 19 47G 47G N CA 382 383 136.76 -166.10 8.50 20 11400 74W 75E C N 625 627 69.73 54.60 24.70 1.34 -63.60 147.54 25.31 20 75E 75E N CA 627 628 22.88 42.40 -40.30 21 11406 80Y 81S C N 672 674 -88.57 -72.40 68.82 4.61 -64.10 122.97 7.80 21 81S 81S N CA 674 675 85.50 152.40 -35.00 22 11407 81S 82S C N 678 680 -148.21 -136.60 29.91 1.23 -64.10 168.70 18.28 22 82S 82S N CA 680 681 178.76 151.20 -35.00 23 11409 83A 84I C N 689 691 -69.02 -63.40 12.74 2.29 -120.60 -177.88 12.35 23 84I 84I N CA 691 692 -55.04 -43.60 130.30 24 11463 137R 138S C N 1124 1126 -61.54 -72.40 10.90 0.75 -64.10 173.58 12.43 24 138S 138S N CA 1126 1127 151.43 152.40 -35.00 25 11464 138S 139G C N 1130 1132 83.25 82.20 4.52 0.27 -62.40 155.38 29.26 25 139G 139G N CA 1132 1133 12.90 8.50 -41.20 26 11465 139G 140Q C N 1134 1136 -119.38 -121.10 26.82 1.30 -63.80 163.00 26.92 26 140Q 140Q N CA 1136 1137 166.46 139.70 -40.30 27 11466 140Q 141E C N 1143 1145 -96.25 -69.30 54.63 3.24 -63.60 133.73 19.68 27 141E 141E N CA 1145 1146 -169.98 142.50 -40.30 28 11488 162L 163K C N 1317 1319 154.42 56.60 108.89 9.67 56.60 108.89 9.67 28 163K 163K N CA 1319 1320 -9.24 38.60 38.60 29 11508 182A 183L C N 1473 1475 -61.28 -70.70 11.17 1.13 -63.50 171.21 23.65 29 183L 183L N CA 1475 1476 147.61 141.60 -41.20 30 11509 183L 184G C N 1481 1483 -149.57 -167.20 38.42 1.17 82.20 -176.00 14.07 30 184G 184G N CA 1483 1484 140.47 174.60 8.50 31 11511 185V 186G C N 1492 1494 -86.56 -80.20 19.23 0.48 82.20 -115.98 18.64 31 186G 186G N CA 1494 1495 -167.75 174.10 8.50 32 11512 186G 187L C N 1496 1498 76.16 -70.70 155.08 15.33 -63.50 -170.97 24.71 32 187L 187L N CA 1498 1499 -168.58 141.60 -41.20 33 11515 189P 190R C N 1518 1520 -136.49 -125.20 45.27 1.91 -63.00 153.23 25.66 33 190R 190R N CA 1520 1521 -175.56 140.60 -41.10 34 11517 191V 192D C N 1536 1538 -143.92 -96.50 47.53 1.94 -63.30 176.73 18.75 34 192D 192D N CA 1538 1539 117.28 114.20 -40.00 35 11562 236G 237S C N 1880 1882 77.20 56.90 26.97 1.76 -64.10 151.14 20.21 35 237S 237S N CA 1882 1883 18.65 36.40 -35.00 36 11660 334L 335R C N 2630 2632 -107.96 -63.00 72.69 8.32 -63.00 72.69 8.32 36 335R 335R N CA 2632 2633 16.03 -41.10 -41.10 37 11674 348V 349R C N 2743 2745 -101.17 -125.20 44.09 1.51 -63.00 149.68 17.97 37 349R 349R N CA 2745 2746 103.64 140.60 -41.10 38 11677 351D 352T C N 2773 2775 -129.08 -124.80 4.31 0.21 -63.20 -174.05 28.20 38 352T 352T N CA 2775 2776 144.01 143.50 -42.10 39 11716 390K 391L C N 3066 3068 -71.10 -63.50 26.62 3.34 -70.70 157.29 11.93 39 391L 391L N CA 3068 3069 -15.69 -41.20 141.60 40 11717 391L 392K C N 3074 3076 24.64 -62.90 136.34 22.80 -62.90 136.34 22.80 40 392K 392K N CA 3076 3077 63.72 -40.80 -40.80 41 11721 395P 396V C N 3106 3108 -72.30 -73.50 58.29 4.97 -62.40 123.72 15.11 41 396V 396V N CA 3108 3109 80.92 139.20 -42.40 42 11722 396V 397F C N 3113 3115 -71.51 -63.20 8.33 1.32 -124.20 -179.28 9.58 42 397F 397F N CA 3115 3116 -43.83 -44.30 143.30 43 11739 413L 414K C N 3254 3256 -114.89 -118.00 41.42 2.05 -62.90 148.21 22.35 43 414K 414K N CA 3256 3257 -179.60 139.10 -40.80 44 11741 415P 416S C N 3270 3272 147.26 -136.60 103.47 3.28 -64.10 -178.74 23.50 44 416S 416S N CA 3272 3273 -138.74 151.20 -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 0 21 41 238 326 423 364 453 553 607 553 << 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 : 33811 33811 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7255 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 : 2437.1180 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 25.99869 1.000 2 Bond angle potential : 4555 0 19 2.173 2.173 417.5362 1.000 3 Stereochemical cosine torsion poten: 2082 0 58 46.726 46.726 697.5125 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.279 1.279 45.98558 1.000 5 Soft-sphere overlap restraints : 7255 0 0 0.003 0.003 7.036140 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) : 8227 3 7 0.450 0.450 263.6932 1.000 10 Distance restraints 2 (N-O) : 8071 1 11 0.463 0.463 353.1792 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 6 4.575 4.575 101.9704 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 4 75.326 75.326 109.2507 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 2 65.578 65.578 104.8684 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 1 74.477 74.477 95.06154 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 101.952 101.952 42.82183 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) : 3573 0 0 0.390 0.390 52.45452 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 45 42 28.601 58.974 55.03610 1.000 26 Distance restraints 4 (SDCH-SDCH) : 976 0 1 0.807 0.807 64.71237 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 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 -98.44 -121.10 23.92 1.06 -63.80 175.77 27.70 1 3Q 3Q N CA 16 17 147.37 139.70 -40.30 2 11329 3Q 4E C N 23 25 -134.85 -117.80 26.00 0.87 -63.60 178.14 27.75 2 4E 4E N CA 25 26 156.43 136.80 -40.30 3 11330 4E 5Q C N 32 34 -144.54 -121.10 23.51 0.92 -63.80 -164.44 25.42 3 5Q 5Q N CA 34 35 137.81 139.70 -40.30 4 11331 5Q 6A C N 41 43 -161.92 -134.00 28.34 1.13 -62.50 -157.05 38.57 4 6A 6A N CA 43 44 142.17 147.00 -40.90 5 11332 6A 7N C N 46 48 -81.61 -71.20 36.37 2.62 -63.20 150.18 17.82 5 7N 7N N CA 48 49 107.95 142.80 -41.10 6 11333 7N 8Q C N 54 56 -111.40 -121.10 10.66 0.33 -63.80 -178.08 24.51 6 8Q 8Q N CA 56 57 135.28 139.70 -40.30 7 11334 8Q 9S C N 63 65 -119.11 -136.60 21.49 0.66 -64.10 -177.79 11.23 7 9S 9S N CA 65 66 138.71 151.20 -35.00 8 11335 9S 10E C N 69 71 -164.38 -117.80 57.74 1.73 -63.60 179.70 29.44 8 10E 10E N CA 71 72 170.92 136.80 -40.30 9 11336 10E 11T C N 78 80 -82.63 -78.10 17.25 0.61 -63.20 152.70 20.88 9 11T 11T N CA 80 81 166.44 149.80 -42.10 10 11337 11T 12K C N 85 87 -85.67 -70.20 16.81 1.07 -62.90 173.74 23.87 10 12K 12K N CA 87 88 146.96 140.40 -40.80 11 11341 15F 16D C N 117 119 91.23 -70.90 177.91 14.91 -63.30 -177.83 22.82 11 16D 16D N CA 119 120 -136.46 150.30 -40.00 12 11342 16D 17F C N 125 127 -54.56 -71.40 23.73 1.38 -63.20 168.50 23.98 12 17F 17F N CA 127 128 123.98 140.70 -44.30 13 11343 17F 18K C N 136 138 51.98 56.60 27.47 1.64 -62.90 156.63 26.81 13 18K 18K N CA 138 139 65.68 38.60 -40.80 14 11344 18K 19P C N 145 147 -46.73 -58.70 18.14 1.20 -64.50 169.60 13.61 14 19P 19P N CA 147 148 -44.13 -30.50 147.20 15 11369 43Y 44W C N 349 351 -120.42 -124.90 57.69 2.90 -63.00 128.44 19.92 15 44W 44W N CA 351 352 -159.09 143.40 -44.20 16 11370 44W 45D C N 363 365 -48.44 -96.50 97.25 4.02 -63.30 122.16 14.24 16 45D 45D N CA 365 366 -161.25 114.20 -40.00 17 11371 45D 46E C N 371 373 -60.49 -69.30 15.04 0.86 -63.60 170.64 22.92 17 46E 46E N CA 373 374 130.31 142.50 -40.30 18 11400 74W 75E C N 625 627 68.06 54.60 18.06 1.17 -63.60 149.42 25.69 18 75E 75E N CA 627 628 30.36 42.40 -40.30 19 11408 82S 83A C N 684 686 -63.47 -68.20 12.61 0.86 -62.50 174.51 28.55 19 83A 83A N CA 686 687 133.61 145.30 -40.90 20 11409 83A 84I C N 689 691 29.24 -97.30 130.18 6.49 -120.60 153.57 9.46 20 84I 84I N CA 691 692 96.64 127.20 130.30 21 11410 84I 85P C N 697 699 -69.46 -64.50 5.16 0.57 -58.70 176.59 13.74 21 85P 85P N CA 699 700 145.76 147.20 -30.50 22 11421 95L 96F C N 785 787 -83.67 -124.20 74.08 2.30 -63.20 127.25 16.34 22 96F 96F N CA 787 788 81.29 143.30 -44.30 23 11422 96F 97G C N 796 798 150.85 82.20 69.01 4.35 -62.40 152.80 25.25 23 97G 97G N CA 798 799 1.38 8.50 -41.20 24 11425 99P 100P C N 815 817 -56.94 -58.70 4.99 0.30 -64.50 177.80 13.67 24 100P 100P N CA 817 818 -35.16 -30.50 147.20 25 11463 137R 138S C N 1124 1126 -64.22 -72.40 14.71 0.67 -64.10 175.17 12.68 25 138S 138S N CA 1126 1127 140.17 152.40 -35.00 26 11464 138S 139G C N 1130 1132 93.03 82.20 11.10 0.64 -62.40 162.45 30.44 26 139G 139G N CA 1132 1133 6.05 8.50 -41.20 27 11465 139G 140Q C N 1134 1136 -120.85 -121.10 33.66 1.61 -63.80 157.06 26.11 27 140Q 140Q N CA 1136 1137 173.36 139.70 -40.30 28 11466 140Q 141E C N 1143 1145 -153.74 -117.80 41.65 1.22 -63.60 -174.73 29.69 28 141E 141E N CA 1145 1146 157.84 136.80 -40.30 29 11488 162L 163K C N 1317 1319 131.27 56.60 74.71 8.68 56.60 74.71 8.68 29 163K 163K N CA 1319 1320 36.32 38.60 38.60 30 11508 182A 183L C N 1473 1475 -116.66 -108.50 18.85 0.92 -63.50 177.45 27.92 30 183L 183L N CA 1475 1476 149.50 132.50 -41.20 31 11509 183L 184G C N 1481 1483 117.38 78.70 68.31 1.13 82.20 133.80 8.19 31 184G 184G N CA 1483 1484 137.60 -166.10 8.50 32 11511 185V 186G C N 1492 1494 -67.75 -80.20 80.11 2.55 82.20 173.09 7.44 32 186G 186G N CA 1494 1495 94.96 174.10 8.50 33 11514 188V 189P C N 1511 1513 -65.94 -58.70 15.71 0.92 -64.50 163.77 12.30 33 189P 189P N CA 1513 1514 -16.56 -30.50 147.20 34 11517 191V 192D C N 1536 1538 -49.51 -96.50 46.99 1.92 -63.30 154.45 19.92 34 192D 192D N CA 1538 1539 113.83 114.20 -40.00 35 11562 236G 237S C N 1880 1882 78.18 56.90 29.25 1.81 -64.10 151.26 20.23 35 237S 237S N CA 1882 1883 16.33 36.40 -35.00 36 11642 316C 317G C N 2500 2502 72.31 82.20 12.06 0.94 -62.40 141.35 26.52 36 317G 317G N CA 2502 2503 1.60 8.50 -41.20 37 11660 334L 335R C N 2630 2632 -110.90 -63.00 83.23 9.45 -63.00 83.23 9.45 37 335R 335R N CA 2632 2633 26.98 -41.10 -41.10 38 11674 348V 349R C N 2743 2745 -98.42 -125.20 46.43 1.55 -63.00 148.07 17.89 38 349R 349R N CA 2745 2746 102.67 140.60 -41.10 39 11677 351D 352T C N 2773 2775 -126.78 -124.80 2.07 0.12 -63.20 -173.78 28.09 39 352T 352T N CA 2775 2776 142.87 143.50 -42.10 40 11683 357A 358Y C N 2810 2812 -111.22 -98.40 90.50 9.48 -63.50 95.06 13.20 40 358Y 358Y N CA 2812 2813 38.81 128.40 -43.40 41 11688 362P 363H C N 2848 2850 -92.23 -63.20 67.21 7.17 -63.20 67.21 7.17 41 363H 363H N CA 2850 2851 18.32 -42.30 -42.30 42 11717 391L 392K C N 3074 3076 -99.48 -118.00 62.65 2.74 -62.90 125.50 14.72 42 392K 392K N CA 3076 3077 79.25 139.10 -40.80 43 11721 395P 396V C N 3106 3108 -65.71 -73.50 30.75 2.50 -62.40 151.89 19.03 43 396V 396V N CA 3108 3109 109.45 139.20 -42.40 44 11738 412I 413L C N 3246 3248 -137.72 -63.50 76.99 14.00 -108.50 168.38 8.77 44 413L 413L N CA 3248 3249 -61.67 -41.20 132.50 45 11741 415P 416S C N 3270 3272 66.57 -72.40 160.03 12.86 -64.10 160.52 14.89 45 416S 416S N CA 3272 3273 -128.23 152.40 -35.00 report______> Distribution of short non-bonded contacts: DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 FREQUENCY: 0 0 0 0 0 18 35 205 240 429 317 431 544 568 537 << 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 : 33811 33811 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7350 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 : 2403.4274 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 22.00003 1.000 2 Bond angle potential : 4555 0 13 2.121 2.121 396.9554 1.000 3 Stereochemical cosine torsion poten: 2082 0 58 46.999 46.999 703.7651 1.000 4 Stereochemical improper torsion pot: 1327 0 0 1.327 1.327 48.42902 1.000 5 Soft-sphere overlap restraints : 7350 0 0 0.003 0.003 6.712186 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) : 8227 2 9 0.464 0.464 275.0851 1.000 10 Distance restraints 2 (N-O) : 8071 1 10 0.475 0.475 332.7536 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 9.748 9.748 92.96368 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 2 78.071 78.071 106.5141 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 0 73.158 73.158 101.4282 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 0 74.769 74.769 88.12761 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 93.637 93.637 38.62538 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) : 3573 0 0 0.408 0.408 64.01192 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 47 33 27.831 58.768 56.09718 1.000 26 Distance restraints 4 (SDCH-SDCH) : 976 0 0 0.790 0.790 69.96015 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 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 -0.63 -179.18 178.56 41.50 -179.18 178.56 41.50 ------------------------------------------------------------------------------------------------- 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 -75.57 -78.10 2.53 0.15 -63.20 168.50 22.43 1 2T 2T N CA 9 10 149.86 149.80 -42.10 2 11328 2T 3Q C N 14 16 -74.11 -73.00 3.11 0.18 -63.80 176.39 26.48 2 3Q 3Q N CA 16 17 143.61 140.70 -40.30 3 11329 3Q 4E C N 23 25 -62.32 -69.30 9.08 0.51 -63.60 177.00 23.67 3 4E 4E N CA 25 26 136.69 142.50 -40.30 4 11330 4E 5Q C N 32 34 -85.13 -73.00 24.21 1.82 -63.80 161.47 22.67 4 5Q 5Q N CA 34 35 119.75 140.70 -40.30 5 11331 5Q 6A C N 41 43 -82.05 -68.20 16.33 1.09 -62.50 166.30 28.25 5 6A 6A N CA 43 44 153.95 145.30 -40.90 6 11332 6A 7N C N 46 48 -87.74 -71.20 49.02 3.59 -63.20 139.92 16.26 6 7N 7N N CA 48 49 96.65 142.80 -41.10 7 11333 7N 8Q C N 54 56 -163.79 -121.10 50.57 1.56 -63.80 -177.31 31.91 7 8Q 8Q N CA 56 57 166.81 139.70 -40.30 8 11334 8Q 9S C N 63 65 -101.32 -72.40 48.07 3.73 -64.10 153.58 9.58 8 9S 9S N CA 65 66 114.00 152.40 -35.00 9 11335 9S 10E C N 69 71 -176.01 -117.80 58.33 2.05 -63.60 -148.53 34.36 9 10E 10E N CA 71 72 140.58 136.80 -40.30 10 11336 10E 11T C N 78 80 -152.45 -124.80 27.65 1.47 -63.20 -163.73 30.96 10 11T 11T N CA 80 81 143.09 143.50 -42.10 11 11337 11T 12K C N 85 87 -85.03 -70.20 20.64 1.23 -62.90 165.94 22.82 11 12K 12K N CA 87 88 154.74 140.40 -40.80 12 11342 16D 17F C N 125 127 -103.46 -124.20 52.28 1.87 -63.20 145.31 17.70 12 17F 17F N CA 127 128 95.31 143.30 -44.30 13 11343 17F 18K C N 136 138 67.36 56.60 115.74 9.10 -62.90 -149.50 24.73 13 18K 18K N CA 138 139 153.84 38.60 -40.80 14 11364 38A 39T C N 304 306 -89.88 -63.20 63.49 6.80 -63.20 63.49 6.80 14 39T 39T N CA 306 307 15.52 -42.10 -42.10 15 11369 43Y 44W C N 349 351 -157.17 -124.90 55.51 1.88 -63.00 158.29 26.06 15 44W 44W N CA 351 352 -171.43 143.40 -44.20 16 11370 44W 45D C N 363 365 81.86 -96.50 -174.59 7.54 -63.30 -147.52 23.70 16 45D 45D N CA 365 366 164.84 114.20 -40.00 17 11372 46E 47G C N 380 382 -81.48 -80.20 2.67 0.17 82.20 -128.82 7.24 17 47G 47G N CA 382 383 171.76 174.10 8.50 18 11400 74W 75E C N 625 627 66.23 54.60 17.51 1.01 -63.60 147.31 25.33 18 75E 75E N CA 627 628 29.31 42.40 -40.30 19 11407 81S 82S C N 678 680 -102.73 -72.40 76.29 3.61 -64.10 109.63 10.67 19 82S 82S N CA 680 681 -137.60 152.40 -35.00 20 11408 82S 83A C N 684 686 77.84 -68.20 148.54 13.45 -62.50 -157.01 31.24 20 83A 83A N CA 686 687 172.44 145.30 -40.90 21 11409 83A 84I C N 689 691 -62.37 -63.40 1.03 0.19 -120.60 -176.73 8.37 21 84I 84I N CA 691 692 -43.47 -43.60 130.30 22 11421 95L 96F C N 785 787 -81.23 -124.20 74.90 2.26 -63.20 127.54 16.53 22 96F 96F N CA 787 788 81.96 143.30 -44.30 23 11422 96F 97G C N 796 798 151.55 82.20 70.23 4.26 -62.40 151.06 25.15 23 97G 97G N CA 798 799 -2.62 8.50 -41.20 24 11463 137R 138S C N 1124 1126 -64.41 -72.40 12.93 1.01 -64.10 162.43 11.79 24 138S 138S N CA 1126 1127 162.56 152.40 -35.00 25 11464 138S 139G C N 1130 1132 106.40 82.20 43.60 1.20 -62.40 169.33 30.76 25 139G 139G N CA 1132 1133 -27.77 8.50 -41.20 26 11465 139G 140Q C N 1134 1136 -114.44 -121.10 6.74 0.23 -63.80 -174.02 24.99 26 140Q 140Q N CA 1136 1137 138.65 139.70 -40.30 27 11474 148D 149Y C N 1213 1215 -96.16 -63.50 35.17 6.55 -63.50 35.17 6.55 27 149Y 149Y N CA 1215 1216 -56.44 -43.40 -43.40 28 11488 162L 163K C N 1317 1319 163.24 56.60 124.38 10.22 56.60 124.38 10.22 28 163K 163K N CA 1319 1320 -25.43 38.60 38.60 29 11508 182A 183L C N 1473 1475 -111.73 -108.50 14.46 0.74 -63.50 178.82 27.80 29 183L 183L N CA 1475 1476 146.60 132.50 -41.20 30 11509 183L 184G C N 1481 1483 -67.94 -80.20 17.77 0.55 82.20 -145.82 6.64 30 184G 184G N CA 1483 1484 161.25 174.10 8.50 31 11511 185V 186G C N 1492 1494 65.21 78.70 13.50 0.69 82.20 175.97 9.39 31 186G 186G N CA 1494 1495 -166.64 -166.10 8.50 32 11512 186G 187L C N 1496 1498 -121.23 -108.50 21.93 1.25 -63.50 166.19 20.61 32 187L 187L N CA 1498 1499 114.64 132.50 -41.20 33 11514 188V 189P C N 1511 1513 -69.52 -58.70 17.18 1.10 -64.50 164.44 12.54 33 189P 189P N CA 1513 1514 -17.16 -30.50 147.20 34 11517 191V 192D C N 1536 1538 -119.05 -96.50 69.12 2.88 -63.30 104.90 11.17 34 192D 192D N CA 1538 1539 48.87 114.20 -40.00 35 11518 192D 193E C N 1544 1546 46.68 54.60 25.06 1.38 -69.30 138.84 7.99 35 193E 193E N CA 1546 1547 66.17 42.40 142.50 36 11562 236G 237S C N 1880 1882 76.47 56.90 25.09 1.73 -64.10 151.20 20.21 36 237S 237S N CA 1882 1883 20.69 36.40 -35.00 37 11580 254A 255G C N 2006 2008 -157.75 -62.40 107.57 16.64 -62.40 107.57 16.64 37 255G 255G N CA 2008 2009 8.60 -41.20 -41.20 38 11628 302R 303I C N 2384 2386 -111.44 -63.40 89.13 13.55 -63.40 89.13 13.55 38 303I 303I N CA 2386 2387 31.47 -43.60 -43.60 39 11642 316C 317G C N 2500 2502 74.44 82.20 16.69 1.16 -62.40 141.23 26.34 39 317G 317G N CA 2502 2503 -6.27 8.50 -41.20 40 11660 334L 335R C N 2630 2632 -111.11 -63.00 84.83 9.63 -63.00 84.83 9.63 40 335R 335R N CA 2632 2633 28.77 -41.10 -41.10 41 11674 348V 349R C N 2743 2745 -103.46 -125.20 45.62 1.64 -63.00 147.26 17.54 41 349R 349R N CA 2745 2746 100.49 140.60 -41.10 42 11677 351D 352T C N 2773 2775 -130.46 -124.80 5.66 0.30 -63.20 -172.91 28.43 42 352T 352T N CA 2775 2776 143.32 143.50 -42.10 43 11688 362P 363H C N 2848 2850 -93.03 -63.20 67.36 7.17 -63.20 67.36 7.17 43 363H 363H N CA 2850 2851 18.09 -42.30 -42.30 44 11717 391L 392K C N 3074 3076 -105.35 -118.00 54.65 2.45 -62.90 133.66 15.59 44 392K 392K N CA 3076 3077 85.94 139.10 -40.80 45 11721 395P 396V C N 3106 3108 -79.16 -73.50 23.26 2.04 -62.40 159.91 19.32 45 396V 396V N CA 3108 3109 116.63 139.20 -42.40 46 11741 415P 416S C N 3270 3272 -60.83 -72.40 25.08 1.86 -64.10 150.39 10.71 46 416S 416S N CA 3272 3273 174.65 152.40 -35.00 47 11742 416S 417K C N 3276 3278 62.52 56.60 8.15 0.54 -62.90 145.52 25.41 47 417K 417K N CA 3278 3279 33.00 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 0 19 27 211 285 386 358 383 557 559 567 << 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 : 33811 33811 COVALENT_CYS : F NONBONDED_SEL_ATOMS : 1 Number of non-bonded pairs (excluding 1-2,1-3,1-4): 7510 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 : 2588.1381 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 27.16747 1.000 2 Bond angle potential : 4555 0 15 2.199 2.199 425.1004 1.000 3 Stereochemical cosine torsion poten: 2082 0 50 46.988 46.988 700.8226 1.000 4 Stereochemical improper torsion pot: 1327 0 1 1.398 1.398 53.96339 1.000 5 Soft-sphere overlap restraints : 7510 0 0 0.003 0.003 9.736904 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) : 8227 2 8 0.472 0.472 291.9517 1.000 10 Distance restraints 2 (N-O) : 8071 1 13 0.495 0.495 380.8357 1.000 11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000000 1.000 13 Mainchain Omega dihedral restraints: 418 1 5 9.780 9.780 97.45715 1.000 14 Sidechain Chi_1 dihedral restraints: 350 0 6 76.716 76.716 125.3544 1.000 15 Sidechain Chi_2 dihedral restraints: 269 0 4 73.406 73.406 96.80846 1.000 16 Sidechain Chi_3 dihedral restraints: 130 0 2 74.809 74.809 84.05161 1.000 17 Sidechain Chi_4 dihedral restraints: 54 0 0 109.233 109.233 37.56193 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) : 3573 0 0 0.402 0.402 62.62864 1.000 24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000000 1.000 25 Phi/Psi pair of dihedral restraints: 417 47 43 30.842 59.319 115.2098 1.000 26 Distance restraints 4 (SDCH-SDCH) : 976 0 1 0.892 0.892 79.48871 1.000 27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000000 1.000 30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000000 1.000 31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000000 1.000 32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000000 1.000 33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000000 1.000 # Heavy relative violation of each residue is written to: P450.V99990005 # The profile is NOT normalized by the number of restraints. # The profiles are smoothed over a window of residues: 1 List of the violated restraints: A restraint is violated when the relative difference from the best value (RVIOL) is larger than CUTOFF. ICSR ... index of a restraint in the current set. RESNO ... residue numbers of the first two atoms. ATM ... IUPAC atom names of the first two atoms. FEAT ... the value of the feature in the model. restr ... the mean of the basis restraint with the smallest difference from the model (local minimum). viol ... difference from the local minimum. rviol ... relative difference from the local minimum. RESTR ... the best value (global minimum). VIOL ... difference from the best value. RVIOL ... relative difference from the best value. ------------------------------------------------------------------------------------------------- Feature 13 : Mainchain Omega dihedral restraints List of the RVIOL violations larger than : 4.5000 # ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL 1 11843 100P 100P CA C 818 822 -1.05 -179.18 178.14 41.40 -179.18 178.14 41.40 ------------------------------------------------------------------------------------------------- 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 -118.82 -124.80 11.51 0.65 -63.20 173.71 25.97 1 2T 2T N CA 9 10 153.33 143.50 -42.10 2 11328 2T 3Q C N 14 16 -76.86 -73.00 4.71 0.37 -63.80 178.78 25.62 2 3Q 3Q N CA 16 17 138.00 140.70 -40.30 3 11329 3Q 4E C N 23 25 -74.06 -69.30 5.15 0.32 -63.60 175.55 23.98 3 4E 4E N CA 25 26 144.46 142.50 -40.30 4 11330 4E 5Q C N 32 34 -116.95 -121.10 7.86 0.29 -63.80 -178.71 24.22 4 5Q 5Q N CA 34 35 133.03 139.70 -40.30 5 11331 5Q 6A C N 41 43 -80.43 -68.20 18.58 1.17 -62.50 160.82 27.27 5 6A 6A N CA 43 44 159.29 145.30 -40.90 6 11332 6A 7N C N 46 48 -84.04 -71.20 34.27 2.54 -63.20 153.55 18.12 6 7N 7N N CA 48 49 111.03 142.80 -41.10 7 11333 7N 8Q C N 54 56 -148.55 -121.10 30.53 0.95 -63.80 -173.05 31.89 7 8Q 8Q N CA 56 57 153.06 139.70 -40.30 8 11334 8Q 9S C N 63 65 -127.79 -136.60 9.12 0.42 -64.10 -177.13 17.74 8 9S 9S N CA 65 66 153.58 151.20 -35.00 9 11335 9S 10E C N 69 71 -131.55 -117.80 15.17 0.72 -63.60 -176.27 21.59 9 10E 10E N CA 71 72 130.40 136.80 -40.30 10 11336 10E 11T C N 78 80 -134.92 -124.80 13.80 0.45 -63.20 179.93 27.78 10 11T 11T N CA 80 81 152.88 143.50 -42.10 11 11337 11T 12K C N 85 87 -135.24 -118.00 45.94 2.38 -62.90 155.21 17.83 11 12K 12K N CA 87 88 96.52 139.10 -40.80 12 11341 15F 16D C N 117 119 144.54 -63.30 169.00 28.84 -63.30 169.00 28.84 12 16D 16D N CA 119 120 -113.52 -40.00 -40.00 13 11342 16D 17F C N 125 127 -79.15 -71.40 75.71 6.30 -63.20 110.84 14.35 13 17F 17F N CA 127 128 65.38 140.70 -44.30 14 11343 17F 18K C N 136 138 45.54 56.60 20.94 1.09 -62.90 145.61 24.99 14 18K 18K N CA 138 139 56.38 38.60 -40.80 15 11364 38A 39T C N 304 306 -89.97 -63.20 64.73 6.94 -63.20 64.73 6.94 15 39T 39T N CA 306 307 16.83 -42.10 -42.10 16 11369 43Y 44W C N 349 351 -126.37 -124.90 54.92 2.63 -63.00 133.50 20.96 16 44W 44W N CA 351 352 -161.70 143.40 -44.20 17 11370 44W 45D C N 363 365 -65.92 -63.30 86.56 10.84 -63.30 86.56 10.84 17 45D 45D N CA 365 366 -126.52 -40.00 -40.00 18 11372 46E 47G C N 380 382 -81.85 -80.20 6.82 0.35 82.20 -131.56 7.27 18 47G 47G N CA 382 383 167.48 174.10 8.50 19 11400 74W 75E C N 625 627 139.52 54.60 110.00 7.47 -63.60 157.40 24.36 19 75E 75E N CA 627 628 -27.52 42.40 -40.30 20 11407 81S 82S C N 678 680 -92.41 -72.40 46.80 2.19 -64.10 133.33 11.57 20 82S 82S N CA 680 681 -165.29 152.40 -35.00 21 11408 82S 83A C N 684 686 77.36 -68.20 150.26 13.87 -62.50 -164.56 30.29 21 83A 83A N CA 686 687 -177.41 145.30 -40.90 22 11409 83A 84I C N 689 691 -62.63 -63.40 2.46 0.43 -120.60 -178.90 8.25 22 84I 84I N CA 691 692 -41.27 -43.60 130.30 23 11463 137R 138S C N 1124 1126 -61.09 -72.40 11.55 0.75 -64.10 174.96 12.50 23 138S 138S N CA 1126 1127 150.07 152.40 -35.00 24 11464 138S 139G C N 1130 1132 94.18 82.20 19.74 0.55 -62.40 160.23 29.75 24 139G 139G N CA 1132 1133 -7.18 8.50 -41.20 25 11465 139G 140Q C N 1134 1136 -114.36 -121.10 9.42 0.30 -63.80 -179.36 24.22 25 140Q 140Q N CA 1136 1137 133.12 139.70 -40.30 26 11488 162L 163K C N 1317 1319 157.36 56.60 113.43 9.88 56.60 113.43 9.88 26 163K 163K N CA 1319 1320 -13.50 38.60 38.60 27 11508 182A 183L C N 1473 1475 -13.52 -70.70 58.94 4.84 -63.50 175.78 27.49 27 183L 183L N CA 1475 1476 127.32 141.60 -41.20 28 11509 183L 184G C N 1481 1483 -84.94 -80.20 14.12 0.35 82.20 -115.17 7.39 28 184G 184G N CA 1483 1484 -172.60 174.10 8.50 29 11511 185V 186G C N 1492 1494 -170.11 -167.20 7.89 0.32 82.20 -168.16 13.98 29 186G 186G N CA 1494 1495 167.26 174.60 8.50 30 11512 186G 187L C N 1496 1498 -96.75 -108.50 48.05 2.46 -63.50 131.39 16.65 30 187L 187L N CA 1498 1499 85.91 132.50 -41.20 31 11515 189P 190R C N 1518 1520 57.85 57.30 10.97 0.68 -63.00 138.74 25.29 31 190R 190R N CA 1520 1521 27.04 38.00 -41.10 32 11517 191V 192D C N 1536 1538 58.31 -96.50 156.84 6.43 -63.30 177.33 29.32 32 192D 192D N CA 1538 1539 89.06 114.20 -40.00 33 11547 221L 222E C N 1769 1771 63.00 -69.30 132.43 10.24 -69.30 132.43 10.24 33 222E 222E N CA 1771 1772 148.39 142.50 142.50 34 11562 236G 237S C N 1880 1882 77.38 56.90 27.00 1.78 -64.10 151.37 20.24 34 237S 237S N CA 1882 1883 18.81 36.40 -35.00 35 11580 254A 255G C N 2006 2008 -157.24 -62.40 106.92 16.55 -62.40 106.92 16.55 35 255G 255G N CA 2008 2009 8.17 -41.20 -41.20 36 11609 283E 284P C N 2228 2230 -76.09 -64.50 38.58 3.51 -58.70 141.97 10.38 36 284P 284P N CA 2230 2231 110.40 147.20 -30.50 37 11610 284P 285G C N 2235 2237 162.23 82.20 85.31 4.39 -62.40 136.86 23.55 37 285G 285G N CA 2237 2238 -21.05 8.50 -41.20 38 11641 315Y 316C C N 2494 2496 50.23 -69.10 143.92 13.29 -117.90 -173.31 7.70 38 316C 316C N CA 2496 2497 -137.74 141.80 141.10 39 11660 334L 335R C N 2630 2632 -109.07 -63.00 82.60 9.36 -63.00 82.60 9.36 39 335R 335R N CA 2632 2633 27.46 -41.10 -41.10 40 11674 348V 349R C N 2743 2745 -96.52 -125.20 44.84 1.43 -63.00 150.99 18.37 40 349R 349R N CA 2745 2746 106.13 140.60 -41.10 41 11677 351D 352T C N 2773 2775 -123.08 -124.80 15.45 0.61 -63.20 -179.53 19.83 41 352T 352T N CA 2775 2776 128.14 143.50 -42.10 42 11683 357A 358Y C N 2810 2812 -111.82 -98.40 87.62 9.16 -63.50 97.95 13.61 42 358Y 358Y N CA 2812 2813 41.81 128.40 -43.40 43 11716 390K 391L C N 3066 3068 -65.82 -63.50 11.88 1.53 -70.70 171.22 12.78 43 391L 391L N CA 3068 3069 -29.54 -41.20 141.60 44 11717 391L 392K C N 3074 3076 27.99 -62.90 139.91 23.44 -62.90 139.91 23.44 44 392K 392K N CA 3076 3077 65.56 -40.80 -40.80 45 11721 395P 396V C N 3106 3108 -59.45 -73.50 23.51 1.73 -62.40 162.78 20.77 45 396V 396V N CA 3108 3109 120.36 139.20 -42.40 46 11737 411V 412I C N 3238 3240 -63.55 -63.40 24.58 4.03 -120.60 171.29 11.91 46 412I 412I N CA 3240 3241 -68.18 -43.60 130.30 47 11738 412I 413L C N 3246 3248 48.04 -63.50 123.61 22.78 -108.50 -162.50 8.76 47 413L 413L N CA 3248 3249 12.08 -41.20 132.50 report______> Distribution of short non-bonded contacts: DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 FREQUENCY: 0 0 0 0 0 31 35 261 276 423 339 418 549 572 526 << end of ENERGY. Dynamically allocated memory at finish [B,kB,MB]: 17341095 16934.664 16.538 Starting time : 2000/12/06 16:51:26.275 Closing time : 2000/12/06 17:56:10.323 Total CPU time [seconds] : 0.00