NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
543502 | 2lhn | 17858 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# 14 PHE QD (17 HIS QB or 18 CYS QB ) ABAD factor= 1.41372 4.63 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.54552, r4= 7.25238, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 201,209, igr2= 238,239,256,255, &end # # 25 TYR QD (12 CYS QB or 10 GLU QG ) ABCB factor= 1.41372 4.11 &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.81039, r4= 6.51725, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 375,384, igr2= 166,165,136,137, &end # # 25 TYR QE (8 SER QB or 12 CYS HA ) ABCB factor= 1.34752 4.88 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.57591, r4= 7.24967, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 377,382, igr2= 103,104,163, &end # # 25 TYR QD (8 SER QB or 12 CYS HA ) ABCB factor= 1.34752 4.41 &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.94257, r4= 6.61633, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 375,384, igr2= 103,104,163, &end # # 25 TYR QD (11 GLN H or 10 GLU H ) ABCB factor= 1.25888 4.32 &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.43838, r4= 6.06782, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 375,384, igr2= 144,129, &end # # 25 TYR QD (11 GLN H or 9 LEU H ) ABCB factor= 1.25888 4.32 &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.43838, r4= 6.06782, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 375,384, igr2= 144,110, &end # # 65 TYR QD (64 ILE QG1 or 64 ILE QG2 ) ABCB factor= 1.46758 4.27 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.26655, r4= 7.00034, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 997,1006, igr2= 980,981,976,977,978, &end # # 32 ILE H (32 ILE QD1 or 32 ILE QG1 ) ABAD factor= 1.308 3.65 &rst iat= 491, -1, r1= 0, r2= 0, r3= 4.7742, r4= 5.4282, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 504,505,506,501,502, &end # # 69 ARG H (69 ARG QD or 68 PHE QB ) ABCA factor= 1.26 3.09 &rst iat= 1059, -1, r1= 0, r2= 0, r3= 3.8934, r4= 4.5234, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1069,1070,1043,1044, &end # # 29 ARG H (29 ARG QB or 29 ARG QG ) ABAD factor= 1.26 3.29 &rst iat= 439, -1, r1= 0, r2= 0, r3= 4.1454, r4= 4.7754, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 443,444,446,447, &end # # 60 ASN H (60 ASN QD2 or 61 CYS H ) ABAD factor= 1.201 2.33139 &rst iat= 910, -1, r1= 0, r2= 0, r3= 3.3628, r4= 3.9633, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 919,920,924, &end # # 32 ILE H (32 ILE HA or 30 SER QB ) ABCA factor= 1.201 3.59 &rst iat= 491, -1, r1= 0, r2= 0, r3= 4.31159, r4= 4.91209, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 493,467,468, &end # # 48 GLY H (32 ILE QG2 or 32 ILE QD1 ) ABCB factor= 1.348 5.84 &rst iat= 735,-1, r1= 0, r2= 0, r3= 7.87232, r4= 8.54632, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 497,498,499,504,505,506, &end # # 36 GLU H (49 HIS HD2 or 40 CYS H ) ABAD factor= 1.122 4.92 &rst iat= 561, -1, r1= 0, r2= 0, r3= 5.52024, r4= 6.08124, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 755,607, &end # # 26 ARG H (10 GLU QB or 11 GLN QB ) ABCB factor= 1.26 4.5 &rst iat= 388,-1, r1= 0, r2= 0, r3= 5.67, r4= 6.3, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 133,134,148,149, &end # # 65 TYR H (64 ILE QG2 or 64 ILE QD1 ) ABCB factor= 1.348 4.57 &rst iat= 989,-1, r1= 0, r2= 0, r3= 6.16036, r4= 6.83436, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 976,977,978,983,984,985, &end # # 10 GLU H (25 TYR HA or 8 SER HA ) ABCA factor= 1.122 4.63 &rst iat= 129, -1, r1= 0, r2= 0, r3= 5.19486, r4= 5.75586, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 369,101, &end # # 52 ASN H (53 GLU H or 51 ILE H ) ABCA factor= 1.122 4.59 &rst iat= 792, -1, r1= 0, r2= 0, r3= 5.14998, r4= 5.71098, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 806,773, &end # # 26 ARG H (10 GLU QB or 11 GLN QB ) ABCB factor= 1.26 4.84 &rst iat= 388,-1, r1= 0, r2= 0, r3= 6.0984, r4= 6.7284, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 133,134,148,149, &end # # 11 GLN H (51 ILE QG2 or 51 ILE QG1 ) ABAD factor= 1.308 5.5 &rst iat= 144, -1, r1= 0, r2= 0, r3= 7.194, r4= 7.848, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 779,780,781,783,784, &end # # 66 CYS H (64 ILE QD1 or 64 ILE QG2 ) ABCB factor= 1.348 5.89 &rst iat= 1010,-1, r1= 0, r2= 0, r3= 7.93972, r4= 8.61372, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 983,984,985,976,977,978, &end # # 51 ILE H (53 GLU QB or 50 PRO QG ) ABCA factor= 1.26 4.77 &rst iat= 773, -1, r1= 0, r2= 0, r3= 6.0102, r4= 6.6402, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 810,811,763,764, &end # # 51 ILE H (53 GLU QB or 67 LEU QB ) ABAD factor= 1.26 4.77 &rst iat= 773, -1, r1= 0, r2= 0, r3= 6.0102, r4= 6.6402, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 810,811,1024,1025, &end # # 61 CYS H (57 PHE QD or 70 HIS HD2 ) ABBD factor= 1.201 4.33 &rst iat= 924,-1, r1= 0, r2= 0, r3= 5.20033, r4= 5.80083, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 875,883,1096, &end # # 34 CYS H (47 PHE QB or 33 MET QG ) ABCA factor= 1.26 4.2 &rst iat= 527, -1, r1= 0, r2= 0, r3= 5.292, r4= 5.922, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 719,720,517,518, &end # # 59 VAL H (70 HIS QB or 57 PHE QB ) ABCA factor= 1.26 5.17 &rst iat= 894, -1, r1= 0, r2= 0, r3= 6.5142, r4= 7.1442, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1087,1088,871,872, &end # # 45 CYS H (42 ARG QB or 42 ARG QG ) ABCB factor= 1.26 3.94 &rst iat= 686,-1, r1= 0, r2= 0, r3= 4.9644, r4= 5.5944, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 635,636,638,639, &end # # 70 HIS H (71 PRO QD or 69 ARG QD ) ABCA factor= 1.26 4.76 &rst iat= 1083, -1, r1= 0, r2= 0, r3= 5.9976, r4= 6.6276, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1101,1102,1069,1070, &end # # 46 LEU QD (42 ARG QG or 42 ARG QB ) ABCB factor= 1.69848 5.13 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.7132, r4= 9.56244, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 705,706,707,709,710,711, igr2= 638,639,635,636, &end # # 43 ILE QD1 (6 GLU QB or 7 LYS QB ) ABCB factor= 1.51326 4.29 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.49189, r4= 7.24852, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 668,669,670, igr2= 66,67,81,82, &end # # 67 LEU QD (27 HIS QB or 49 HIS QB ) ABCB factor= 1.69848 5.34 &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.06988, r4= 9.91912, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1029,1030,1031,1033,1034,1035, igr2= 416,417,746,747, &end # # 45 CYS HA (42 ARG QG or 42 ARG QB ) ABCB factor= 1.26 4.35 &rst iat= 688,-1, r1= 0, r2= 0, r3= 5.481, r4= 6.111, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 638,639,635,636, &end # # 77 PRO QD (64 ILE QG1 or 76 LEU QD ) ABCB factor= 1.58651 4.74 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.52005, r4= 8.3133, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1195,1196, igr2= 980,981,1184,1185,1186,1188,1189,1190, &end # # 67 LEU QD (26 ARG QB or 29 ARG QG ) ABCB factor= 1.69848 5.38 &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.13782, r4= 9.98706, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1029,1030,1031,1033,1034,1035, igr2= 392,393,446,447, &end # # 46 LEU QD (29 ARG QG or 29 ARG QB ) ABCB factor= 1.69848 4.34 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.3714, r4= 8.22064, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 705,706,707,709,710,711, igr2= 446,447,443,444, &end # # 75 VAL QG (76 LEU HG or 76 LEU QB ) ABAD factor= 1.61895 5.15 &rst iat= -1,-1, r1= 0, r2= 0, r3= 8.33758, r4= 9.14706, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, igr2= 1182,1179,1180, &end # # 77 PRO QD (64 ILE QD1 or 64 ILE QG2 ) ABCB factor= 1.51246 4.83 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.30516, r4= 8.06139, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1195,1196, igr2= 983,984,985,976,977,978, &end # # 77 PRO QD (64 ILE QD1 or 64 ILE QG1 ) ABCB factor= 1.46758 4.83 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.08839, r4= 7.82218, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1195,1196, igr2= 983,984,985,980,981, &end # # 43 ILE QD1 (45 CYS QB or 26 ARG QD ) ABCA factor= 1.51326 5.76 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.71638, r4= 9.47301, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 668,669,670, igr2= 691,690,398,399, &end # # 34 CYS HA (33 MET H or 47 PHE H ) ABBD factor= 1.122 5.06 &rst iat= 529, -1, r1= 0, r2= 0, r3= 5.67732, r4= 6.23832, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 510,715, &end # # 34 CYS HA (35 ARG QB or 33 MET QB ) ABCA factor= 1.26 4.55 &rst iat= 529, -1, r1= 0, r2= 0, r3= 5.733, r4= 6.363, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 541,542,514,515, &end # # 76 LEU QD (77 PRO QB or 74 ARG QB ) ABCA factor= 1.69848 5.35 &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.08687, r4= 9.93611, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1184,1185,1186,1188,1189,1190, igr2= 1201,1202,1139,1140, &end # # 49 HIS HA (50 PRO QD or 48 GLY QA ) ABCA factor= 1.26 4.16 &rst iat= 744, -1, r1= 0, r2= 0, r3= 5.2416, r4= 5.8716, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 760,761,737,738, &end # # 67 LEU QD (51 ILE QG2 or 51 ILE QG1 ) ABCB factor= 1.76318 5.95 &rst iat= -1, -1, r1= 0, r2= 0, r3= 10.4909, r4= 11.3725, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1029,1030,1031,1033,1034,1035, igr2= 779,780,781,783,784, &end # # 76 LEU QD (64 ILE QD1 or 64 ILE QG2 ) ABCB factor= 1.8171 4.92 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.94015, r4= 9.8487, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1184,1185,1186,1188,1189,1190, igr2= 983,984,985,976,977,978, &end # # 28 ALA QB (67 LEU QB or 29 ARG QB ) ABAD factor= 1.51326 5.53 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.36833, r4= 9.12496, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 1024,1025,443,444, &end # # 28 ALA QB (67 LEU QB or 29 ARG QG ) ABAD factor= 1.51326 5.53 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.36833, r4= 9.12496, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 1024,1025,446,447, &end # # 75 VAL QG (77 PRO HA or 74 ARG HA ) ABCA factor= 1.51246 5.51 &rst iat= -1,-1, r1= 0, r2= 0, r3= 8.33363, r4= 9.08986, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, igr2= 1204,1137, &end # # 67 LEU QD (33 MET QE or 11 GLN QB ) ABCB factor= 1.76318 3.9 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.87642, r4= 7.75801, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1029,1030,1031,1033,1034,1035, igr2= 521,522,523,148,149, &end # # 34 CYS QB (47 PHE QE or 49 HIS HD2 ) ABAD factor= 1.34752 4.95 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.67023, r4= 7.34399, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, igr2= 725,729,755, &end # # 49 HIS QB (48 GLY QA or 50 PRO QD ) ABBD factor= 1.41372 5.5 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.77546, r4= 8.48232, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 746,747, igr2= 737,738,760,761, &end # # 77 PRO QD (64 ILE QD1 or 64 ILE QG1 ) ABCB factor= 1.46758 5.29 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.76348, r4= 8.49727, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1195,1196, igr2= 983,984,985,980,981, &end # # 77 PRO QD (64 ILE QD1 or 64 ILE QG2 ) ABCB factor= 1.51246 5.29 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.00089, r4= 8.75712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1195,1196, igr2= 983,984,985,976,977,978, &end # # 51 ILE QD1 (67 LEU QB or 11 GLN QB ) ABCA factor= 1.51326 4.82 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.29391, r4= 8.05054, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, igr2= 1024,1025,148,149, &end # # 77 PRO QD (64 ILE QG1 or 76 LEU QD ) ABCB factor= 1.58651 4.82 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.64697, r4= 8.44022, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1195,1196, igr2= 980,981,1184,1185,1186,1188,1189,1190, &end # # 71 PRO QD (72 PRO QD or 59 VAL HA ) ABCA factor= 1.34752 4.83 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.50853, r4= 7.18229, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1101,1102, igr2= 1115,1116,896, &end # # 59 VAL QG (74 ARG QB or 72 PRO QB ) ABAD factor= 1.69848 4.74 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.0508, r4= 8.90004, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1139,1140,1121,1122, &end # # 59 VAL QG (74 ARG QB or 71 PRO QB ) ABAD factor= 1.69848 4.74 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.0508, r4= 8.90004, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1139,1140,1107,1108, &end # # 43 ILE HB (7 LYS HA or 42 ARG HA ) ABCB factor= 1.122 4.55 &rst iat= 659, -1, r1= 0, r2= 0, r3= 5.1051, r4= 5.6661, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 79,633, &end # # 76 LEU QD (77 PRO QB or 74 ARG QB ) ABCA factor= 1.69848 5.95 &rst iat= -1, -1, r1= 0, r2= 0, r3= 10.106, r4= 10.9552, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1184,1185,1186,1188,1189,1190, igr2= 1201,1202,1139,1140, &end # # 28 ALA QB (27 HIS QB or 65 TYR QB ) ABBD factor= 1.51326 5.78 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.74664, r4= 9.50327, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 416,417,993,994, &end # # 28 ALA QB (27 HIS QB or 49 HIS QB ) ABBD factor= 1.51326 5.78 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.74664, r4= 9.50327, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 416,417,746,747, &end # # 64 ILE QG2 (77 PRO QG or 78 GLU QB ) ABAD factor= 1.51326 4.94 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.4755, r4= 8.23213, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 1198,1199,1212,1213, &end # # 59 VAL QG (58 GLY QA or 73 GLY QA ) ABBD factor= 1.69848 5.12 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.69622, r4= 9.54546, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 889,890,1130,1131, &end # # 43 ILE QD1 (7 LYS HA or 42 ARG HA ) ABCB factor= 1.34752 5.25 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.07449, r4= 7.74825, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 668,669,670, igr2= 79,633, &end # # 16 THR QG2 (29 ARG QB or 29 ARG QG ) ABAD factor= 1.51326 4.96 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.50577, r4= 8.2624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 443,444,446,447, &end # # 38 ALA QB (50 PRO QB or 11 GLN QB ) ABCA factor= 1.51326 4.94 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.4755, r4= 8.23213, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 766,767,148,149, &end # # 42 ARG HA (9 LEU QD or 43 ILE QG2 ) ABBD factor= 1.442 5.16 &rst iat= 633,-1, r1= 0, r2= 0, r3= 7.44072, r4= 8.16172, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 119,120,121,123,124,125,661,662,663, &end # # 9 LEU QD (41 THR H or 43 ILE H ) ABAD factor= 1.51246 3.8811 &rst iat= -1,-1, r1= 0, r2= 0, r3= 8.87812, r4= 9.63434, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 617,655, &end # # 71 PRO QD (72 PRO QD or 59 VAL HA ) ABCA factor= 1.34752 4.57 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.15818, r4= 6.83194, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1101,1102, igr2= 1115,1116,896, &end # # 51 ILE QG1 (11 GLN QB or 67 LEU QB ) ABBD factor= 1.41372 4.98 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.04033, r4= 7.74719, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 783,784, igr2= 148,149,1024,1025, &end # # 33 MET QG (76 LEU QD or 67 LEU QD ) ABAD factor= 1.69759 6.09 &rst iat= -1, -1, r1= 0, r2= 0, r3= 10.3383, r4= 11.1871, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 517,518, igr2= 1184,1185,1186,1188,1189,1190,1029,1030,1031,1033,1034,1035, &end # # 34 CYS QB (47 PHE QE or 49 HIS HD2 ) ABAD factor= 1.34752 4.98 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.71066, r4= 7.38442, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, igr2= 725,729,755, &end # # 9 LEU QD (41 THR HB or 8 SER HA ) ABCA factor= 1.51246 5.16 &rst iat= -1,-1, r1= 0, r2= 0, r3= 7.80427, r4= 8.5605, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 621,101, &end # # 51 ILE QD1 (12 CYS QB or 11 GLN QG ) ABCB factor= 1.51326 5.44 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.23213, r4= 8.98876, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, igr2= 166,165,151,152, &end # # 67 LEU QD (11 GLN QG or 12 CYS QB ) ABCB factor= 1.69848 5.38 &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.13782, r4= 9.98706, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1029,1030,1031,1033,1034,1035, igr2= 151,152,166,165, &end # # 1 GLY QA 2 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 3.88864, r4= 4.51584, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 6,7, igr2= 12,13, &end # # 2 PRO HA 3 LEU H &rst iat= 21,25, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 2 PRO QB 3 LEU H &rst iat= -1,25, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 18,19, &end # # 2 PRO QD 3 LEU H &rst iat= -1,25, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 12,13, &end # # 2 PRO QG 3 LEU H &rst iat= -1,25, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 15,16, &end # # 3 LEU HA 4 GLY H &rst iat= 27,44, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 4 GLY QA 5 SER H &rst iat= -1,51, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 46,47, &end # # 4 GLY H 5 SER H &rst iat= 44,51, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 5 SER HA 6 GLU H &rst iat= 53,62, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 5 SER QB 6 GLU H &rst iat= -1,62, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 55,56, &end # # 5 SER H 6 GLU H &rst iat= 51,62, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 6 GLU HA 7 LYS H &rst iat= 64,77, r1= 0, r2= 0, r3= 2.6, r4= 3.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 6 GLU QB 7 LYS H &rst iat= -1,77, r1= 0, r2= 0, r3= 4.48, r4= 5.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 66,67, &end # # 6 GLU QB 24 LYS HA &rst iat= -1,347, r1= 0, r2= 0, r3= 4.144, r4= 4.704, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 66,67, &end # # 6 GLU QB 25 TYR H &rst iat= -1,367, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 66,67, &end # # 6 GLU QB 26 ARG HA &rst iat= -1,390, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 66,67, &end # # 6 GLU QB 43 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.7792, r4= 6.4512, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 66,67, igr2= 668,669,670, &end # # 6 GLU QG 7 LYS H &rst iat= -1,77, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 69,70, &end # # 6 GLU H 7 LYS H &rst iat= 62,77, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 7 LYS HA 8 SER QB &rst iat= 79, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 103,104, &end # # 7 LYS HA 8 SER H &rst iat= 79,99, r1= 0, r2= 0, r3= 3.4, r4= 3.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 7 LYS HA 43 ILE HB &rst iat= 79,659, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 7 LYS HA 43 ILE QD1 &rst iat= 79, -1, r1= 0, r2= 0, r3= 6.24, r4= 6.84, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 7 LYS HA 43 ILE QG2 &rst iat= 79, -1, r1= 0, r2= 0, r3= 5.88, r4= 6.48, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 661,662,663, &end # # 7 LYS QB 8 SER HA &rst iat= -1,101, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 81,82, &end # # 7 LYS QB 8 SER H &rst iat= -1,99, r1= 0, r2= 0, r3= 3.92, r4= 4.48, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 81,82, &end # # 7 LYS QB 43 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 81,82, igr2= 668,669,670, &end # # 7 LYS QB 43 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.6448, r4= 6.3168, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 81,82, igr2= 661,662,663, &end # # 7 LYS QE 43 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.4512, r4= 7.1232, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 90,91, igr2= 661,662,663, &end # # 7 LYS QG 8 SER H &rst iat= -1,99, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 84,85, &end # # 7 LYS QG 43 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.9888, r4= 7.6608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 84,85, igr2= 661,662,663, &end # # 7 LYS H 8 SER HA &rst iat= 77,101, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 7 LYS H 8 SER H &rst iat= 77,99, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 7 LYS H 43 ILE QD1 &rst iat= 77, -1, r1= 0, r2= 0, r3= 6.84, r4= 7.44, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 7 LYS H 43 ILE QG2 &rst iat= 77, -1, r1= 0, r2= 0, r3= 7.44, r4= 8.04, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 661,662,663, &end # # 8 SER HA 9 LEU H &rst iat= 101,110, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 8 SER HA 43 ILE QD1 &rst iat= 101, -1, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 8 SER QB 9 LEU H &rst iat= -1,110, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 103,104, &end # # 8 SER QB 10 GLU H &rst iat= -1,129, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 103,104, &end # # 8 SER QB 25 TYR HA &rst iat= -1,369, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 103,104, &end # # 8 SER QB 25 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.14304, r4= 5.77024, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 103,104, igr2= 375,384, &end # # 8 SER QB 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 103,104, igr2= 377,382, &end # # 8 SER QB 25 TYR H &rst iat= -1,367, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 103,104, &end # # 8 SER H 9 LEU H &rst iat= 99,110, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 8 SER H 25 TYR QD &rst iat= 99, -1, r1= 0, r2= 0, r3= 6.496, r4= 7.056, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 375,384, &end # # 8 SER H 43 ILE QD1 &rst iat= 99, -1, r1= 0, r2= 0, r3= 6.12, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 9 LEU HA 10 GLU H &rst iat= 112,129, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 9 LEU HA 43 ILE QD1 &rst iat= 112, -1, r1= 0, r2= 0, r3= 5.64, r4= 6.24, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 9 LEU HA 43 ILE QG2 &rst iat= 112, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.32, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 661,662,663, &end # # 9 LEU QB 10 GLU H &rst iat= -1,129, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 114,115, &end # # 9 LEU QD 10 GLU HA &rst iat= -1,131, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 10 GLU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.316, r4= 9.072, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 133,134, &end # # 9 LEU QD 10 GLU H &rst iat= -1,129, r1= 0, r2= 0, r3= 8.1, r4= 8.775, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 26 ARG QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.8624, r4= 8.6184, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 398,399, &end # # 9 LEU QD 39 ASN HA &rst iat= -1,595, r1= 0, r2= 0, r3= 8.1, r4= 8.775, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 40 CYS H &rst iat= -1,607, r1= 0, r2= 0, r3= 7.02, r4= 7.695, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 41 THR HA &rst iat= -1,619, r1= 0, r2= 0, r3= 5.94, r4= 6.615, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 41 THR HB &rst iat= -1,621, r1= 0, r2= 0, r3= 6.615, r4= 7.29, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 41 THR QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.452, r4= 8.262, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 623,624,625, &end # # 9 LEU QD 41 THR H &rst iat= -1,617, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 42 ARG HA &rst iat= -1,633, r1= 0, r2= 0, r3= 7.02, r4= 7.695, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 42 ARG QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.6184, r4= 9.3744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 635,636, &end # # 9 LEU QD 42 ARG H &rst iat= -1,631, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 43 ILE HA &rst iat= -1,657, r1= 0, r2= 0, r3= 5.805, r4= 6.48, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 43 ILE HB &rst iat= -1,659, r1= 0, r2= 0, r3= 6.615, r4= 7.29, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 43 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.128, r4= 7.938, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 668,669,670, &end # # 9 LEU QD 43 ILE QG1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.4088, r4= 8.1648, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 665,666, &end # # 9 LEU QD 43 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.91, r4= 9.72, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 661,662,663, &end # # 9 LEU QD 43 ILE H &rst iat= -1,655, r1= 0, r2= 0, r3= 8.1, r4= 8.775, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU QD 45 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.072, r4= 9.828, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, igr2= 691,690, &end # # 9 LEU QD 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 7.83, r4= 8.505, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 119,120,121,123,124,125, &end # # 9 LEU HG 41 THR QG2 &rst iat= 117, -1, r1= 0, r2= 0, r3= 6.84, r4= 7.44, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 623,624,625, &end # # 9 LEU H 43 ILE QD1 &rst iat= 110, -1, r1= 0, r2= 0, r3= 6.12, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 10 GLU HA 11 GLN H &rst iat= 131,144, r1= 0, r2= 0, r3= 2.6, r4= 3.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 10 GLU QB 11 GLN H &rst iat= -1,144, r1= 0, r2= 0, r3= 3.472, r4= 4.032, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 133,134, &end # # 10 GLU QB 25 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.14304, r4= 5.77024, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 133,134, igr2= 375,384, &end # # 10 GLU QB 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 4.89216, r4= 5.51936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 133,134, igr2= 377,382, &end # # 10 GLU QB 26 ARG H &rst iat= -1,388, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 133,134, &end # # 10 GLU QG 11 GLN H &rst iat= -1,144, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 136,137, &end # # 10 GLU QG 25 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.52288, r4= 7.15008, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 136,137, igr2= 375,384, &end # # 10 GLU QG 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.26848, r4= 5.89568, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 136,137, igr2= 377,382, &end # # 10 GLU H 25 TYR HA &rst iat= 129,369, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 10 GLU H 25 TYR QD &rst iat= 129, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 375,384, &end # # 10 GLU H 25 TYR QE &rst iat= 129, -1, r1= 0, r2= 0, r3= 6.048, r4= 6.608, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 377,382, &end # # 11 GLN HA 12 CYS H &rst iat= 146,161, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 11 GLN HA 26 ARG QB &rst iat= 146, -1, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 392,393, &end # # 11 GLN HA 26 ARG H &rst iat= 146,388, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 11 GLN QB 12 CYS H &rst iat= -1,161, r1= 0, r2= 0, r3= 3.92, r4= 4.48, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 148,149, &end # # 11 GLN QB 28 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1984, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 148,149, igr2= 433,434,435, &end # # 11 GLN QB 51 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.8544, r4= 7.5264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 148,149, igr2= 786,787,788, &end # # 11 GLN QB 51 ILE QG1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.272, r4= 6.8992, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 148,149, igr2= 783,784, &end # # 11 GLN QB 51 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.4512, r4= 7.1232, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 148,149, igr2= 779,780,781, &end # # 11 GLN QB 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.804, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 148,149, igr2= 1029,1030,1031,1033,1034,1035, &end # # 11 GLN QE2 12 CYS H &rst iat= -1,161, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 156,157, &end # # 11 GLN QE2 27 HIS HA &rst iat= -1,414, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 156,157, &end # # 11 GLN QE2 27 HIS H &rst iat= -1,412, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 156,157, &end # # 11 GLN QE2 28 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 156,157, igr2= 433,434,435, &end # # 11 GLN QE2 28 ALA H &rst iat= -1,429, r1= 0, r2= 0, r3= 3.696, r4= 4.256, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 156,157, &end # # 11 GLN QE2 51 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7952, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 156,157, igr2= 786,787,788, &end # # 11 GLN QG 12 CYS H &rst iat= -1,161, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, &end # # 11 GLN QG 26 ARG HA &rst iat= -1,390, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, &end # # 11 GLN QG 26 ARG H &rst iat= -1,388, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, &end # # 11 GLN QG 27 HIS H &rst iat= -1,412, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, &end # # 11 GLN QG 28 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.064, r4= 8.736, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, igr2= 433,434,435, &end # # 11 GLN QG 51 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1232, r4= 7.7952, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, igr2= 786,787,788, &end # # 11 GLN QG 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.1648, r4= 8.9208, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 151,152, igr2= 1029,1030,1031,1033,1034,1035, &end # # 11 GLN H 12 CYS H &rst iat= 144,161, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 11 GLN H 25 TYR QD &rst iat= 144, -1, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 375,384, &end # # 11 GLN H 51 ILE QD1 &rst iat= 144, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.32, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 786,787,788, &end # # 11 GLN H 51 ILE QG1 &rst iat= 144, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 783,784, &end # # 11 GLN H 51 ILE QG2 &rst iat= 144, -1, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 779,780,781, &end # # 12 CYS HA 13 LYS QB &rst iat= 163, -1, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 175,176, &end # # 12 CYS HA 13 LYS QG &rst iat= 163, -1, r1= 0, r2= 0, r3= 5.936, r4= 6.496, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 178,179, &end # # 12 CYS HA 13 LYS H &rst iat= 163,171, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 12 CYS HA 14 PHE H &rst iat= 163,193, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 12 CYS HA 15 GLY H &rst iat= 163,213, r1= 0, r2= 0, r3= 6, r4= 6.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 12 CYS HA 25 TYR QD &rst iat= 163, -1, r1= 0, r2= 0, r3= 6.048, r4= 6.608, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 375,384, &end # # 12 CYS QB 13 LYS H &rst iat= -1,171, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 14 PHE H &rst iat= -1,193, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 15 GLY H &rst iat= -1,213, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 25 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.14304, r4= 5.77024, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, igr2= 375,384, &end # # 12 CYS QB 26 ARG H &rst iat= -1,388, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 27 HIS HA &rst iat= -1,414, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 27 HIS HD2 &rst iat= -1,425, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 27 HIS H &rst iat= -1,412, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, &end # # 12 CYS QB 51 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 7.9296, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 166,165, igr2= 786,787,788, &end # # 12 CYS H 25 TYR QB &rst iat= 161, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 371,372, &end # # 12 CYS H 25 TYR QD &rst iat= 161, -1, r1= 0, r2= 0, r3= 6.16, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 375,384, &end # # 12 CYS H 25 TYR H &rst iat= 161,367, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 12 CYS H 26 ARG H &rst iat= 161,388, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 12 CYS H 27 HIS HA &rst iat= 161,414, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 13 LYS HA 14 PHE H &rst iat= 173,193, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 13 LYS HA 51 ILE QD1 &rst iat= 173, -1, r1= 0, r2= 0, r3= 5.64, r4= 6.24, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 786,787,788, &end # # 13 LYS HA 51 ILE QG2 &rst iat= 173, -1, r1= 0, r2= 0, r3= 6.24, r4= 6.84, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 779,780,781, &end # # 13 LYS QB 14 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.14656, r4= 6.77376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 175,176, igr2= 201,209, &end # # 13 LYS QB 14 PHE H &rst iat= -1,193, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 175,176, &end # # 13 LYS QD 14 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.77024, r4= 6.39744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 181,182, igr2= 201,209, &end # # 13 LYS QE 14 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.6448, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 184,185, igr2= 201,209, &end # # 13 LYS QE 51 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 184,185, igr2= 779,780,781, &end # # 13 LYS QG 14 PHE H &rst iat= -1,193, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 178,179, &end # # 13 LYS QG 51 ILE QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.8544, r4= 7.5264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 178,179, igr2= 779,780,781, &end # # 14 PHE HA 15 GLY H &rst iat= 195,213, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 14 PHE QB 15 GLY H &rst iat= -1,213, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 197,198, &end # # 14 PHE QB 17 HIS HD2 &rst iat= -1,247, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 197,198, &end # # 14 PHE QB 17 HIS H &rst iat= -1,234, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 197,198, &end # # 14 PHE QB 18 CYS HA &rst iat= -1,253, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 197,198, &end # # 14 PHE QB 18 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.26848, r4= 5.89568, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 197,198, igr2= 256,255, &end # # 14 PHE QB 18 CYS H &rst iat= -1,251, r1= 0, r2= 0, r3= 4.368, r4= 4.928, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 197,198, &end # # 14 PHE QD 15 GLY H &rst iat= -1,213, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 201,209, &end # # 14 PHE QD 17 HIS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.77024, r4= 6.39744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 201,209, igr2= 238,239, &end # # 14 PHE QD 18 CYS HA &rst iat= -1,253, r1= 0, r2= 0, r3= 6.048, r4= 6.608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 201,209, &end # # 14 PHE QD 18 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.89568, r4= 6.52288, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 201,209, igr2= 256,255, &end # # 14 PHE QD 19 THR QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.3328, r4= 9.0048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 201,209, igr2= 267,268,269, &end # # 14 PHE H 15 GLY QA &rst iat= 193, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 215,216, &end # # 14 PHE H 15 GLY H &rst iat= 193,213, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 14 PHE H 18 CYS HA &rst iat= 193,253, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 14 PHE H 27 HIS HD2 &rst iat= 193,425, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 15 GLY QA 16 THR QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.1984, r4= 8.8704, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 215,216, igr2= 226,227,228, &end # # 15 GLY QA 27 HIS HD2 &rst iat= -1,425, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 215,216, &end # # 15 GLY QA 28 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1232, r4= 7.7952, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 215,216, igr2= 433,434,435, &end # # 15 GLY QA 28 ALA H &rst iat= -1,429, r1= 0, r2= 0, r3= 6.048, r4= 6.608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 215,216, &end # # 15 GLY QA 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.56, r4= 8.316, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 215,216, igr2= 1029,1030,1031,1033,1034,1035, &end # # 15 GLY H 27 HIS HD2 &rst iat= 213,425, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 15 GLY H 67 LEU QD &rst iat= 213, -1, r1= 0, r2= 0, r3= 8.235, r4= 8.91, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1029,1030,1031,1033,1034,1035, &end # # 16 THR HA 17 HIS H &rst iat= 222,234, r1= 0, r2= 0, r3= 3.7, r4= 4.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 16 THR HA 18 CYS H &rst iat= 222,251, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 16 THR QG2 17 HIS H &rst iat= -1,234, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, &end # # 16 THR QG2 27 HIS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.6608, r4= 8.3328, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 416,417, &end # # 16 THR QG2 28 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2, r4= 7.92, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 433,434,435, &end # # 16 THR QG2 29 ARG HA &rst iat= -1,441, r1= 0, r2= 0, r3= 5.16, r4= 5.76, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, &end # # 16 THR QG2 29 ARG QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 443,444, &end # # 16 THR QG2 29 ARG QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.9888, r4= 7.6608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 449,450, &end # # 16 THR QG2 29 ARG QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1232, r4= 7.7952, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 446,447, &end # # 16 THR QG2 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 10.044, r4= 10.854, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 226,227,228, igr2= 1029,1030,1031,1033,1034,1035, &end # # 16 THR H 17 HIS H &rst iat= 220,234, r1= 0, r2= 0, r3= 3.7, r4= 4.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 17 HIS HA 18 CYS H &rst iat= 236,251, r1= 0, r2= 0, r3= 4.1, r4= 4.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 17 HIS HA 19 THR QG2 &rst iat= 236, -1, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 267,268,269, &end # # 17 HIS QB 18 CYS H &rst iat= -1,251, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 238,239, &end # # 17 HIS HD2 18 CYS HA &rst iat= 247,253, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 17 HIS HD2 19 THR QG2 &rst iat= 247, -1, r1= 0, r2= 0, r3= 7.44, r4= 8.04, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 267,268,269, &end # # 17 HIS H 18 CYS HA &rst iat= 234,253, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 17 HIS H 18 CYS QB &rst iat= 234, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 256,255, &end # # 17 HIS H 18 CYS H &rst iat= 234,251, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 18 CYS HA 19 THR QG2 &rst iat= 253, -1, r1= 0, r2= 0, r3= 6.84, r4= 7.44, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 267,268,269, &end # # 18 CYS HA 19 THR H &rst iat= 253,261, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 18 CYS HA 20 ASN H &rst iat= 253,275, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 18 CYS HA 27 HIS HD2 &rst iat= 253,425, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 18 CYS QB 19 THR QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.6608, r4= 8.3328, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 256,255, igr2= 267,268,269, &end # # 18 CYS QB 27 HIS HD2 &rst iat= -1,425, r1= 0, r2= 0, r3= 4.256, r4= 4.816, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 256,255, &end # # 18 CYS H 19 THR QG2 &rst iat= 251, -1, r1= 0, r2= 0, r3= 5.88, r4= 6.48, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 267,268,269, &end # # 18 CYS H 19 THR H &rst iat= 251,261, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 19 THR HA 20 ASN H &rst iat= 263,275, r1= 0, r2= 0, r3= 3.4, r4= 3.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 19 THR QG2 20 ASN H &rst iat= -1,275, r1= 0, r2= 0, r3= 6.6, r4= 7.2, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 267,268,269, &end # # 19 THR H 20 ASN H &rst iat= 261,275, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 20 ASN HA 21 LYS H &rst iat= 277,289, r1= 0, r2= 0, r3= 3.4, r4= 3.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 20 ASN QB 23 CYS H &rst iat= -1,335, r1= 0, r2= 0, r3= 4.592, r4= 5.152, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 279,280, &end # # 20 ASN QD2 22 ARG QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.39744, r4= 7.02464, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 284,285, igr2= 321,322, &end # # 20 ASN QD2 22 ARG H &rst iat= -1,311, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 284,285, &end # # 20 ASN QD2 23 CYS HA &rst iat= -1,337, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 284,285, &end # # 20 ASN QD2 23 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.14304, r4= 5.77024, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 284,285, igr2= 340,339, &end # # 20 ASN QD2 24 LYS H &rst iat= -1,345, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 284,285, &end # # 20 ASN H 23 CYS QB &rst iat= 275, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 340,339, &end # # 21 LYS HA 22 ARG H &rst iat= 291,311, r1= 0, r2= 0, r3= 3.3, r4= 3.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 21 LYS QB 22 ARG H &rst iat= -1,311, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 293,294, &end # # 21 LYS H 22 ARG QG &rst iat= 289, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 318,319, &end # # 22 ARG HA 23 CYS H &rst iat= 313,335, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 22 ARG QB 23 CYS H &rst iat= -1,335, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 315,316, &end # # 22 ARG QG 23 CYS H &rst iat= -1,335, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 318,319, &end # # 22 ARG H 23 CYS QB &rst iat= 311, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 340,339, &end # # 22 ARG H 23 CYS H &rst iat= 311,335, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 23 CYS HA 24 LYS H &rst iat= 337,345, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 23 CYS HA 25 TYR H &rst iat= 337,367, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 23 CYS QB 24 LYS H &rst iat= -1,345, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 340,339, &end # # 23 CYS QB 27 HIS HE1 &rst iat= -1,421, r1= 0, r2= 0, r3= 3.584, r4= 4.144, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 340,339, &end # # 23 CYS H 24 LYS H &rst iat= 335,345, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 23 CYS H 27 HIS HE1 &rst iat= 335,421, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 24 LYS HA 25 TYR QE &rst iat= 347, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 377,382, &end # # 24 LYS HA 25 TYR H &rst iat= 347,367, r1= 0, r2= 0, r3= 3.5, r4= 4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 24 LYS QB 25 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.02112, r4= 6.64832, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 349,350, igr2= 375,384, &end # # 24 LYS QB 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.6448, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 349,350, igr2= 377,382, &end # # 24 LYS QB 25 TYR H &rst iat= -1,367, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 349,350, &end # # 24 LYS QD 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.272, r4= 6.8992, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 355,356, igr2= 377,382, &end # # 24 LYS QE 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.39392, r4= 6.02112, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 358,359, igr2= 377,382, &end # # 24 LYS QG 25 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1536, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 352,353, igr2= 375,384, &end # # 24 LYS QG 25 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.77024, r4= 6.39744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 352,353, igr2= 377,382, &end # # 24 LYS QG 25 TYR H &rst iat= -1,367, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 352,353, &end # # 24 LYS H 25 TYR QD &rst iat= 345, -1, r1= 0, r2= 0, r3= 6.048, r4= 6.608, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 375,384, &end # # 24 LYS H 25 TYR QE &rst iat= 345, -1, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 377,382, &end # # 24 LYS H 25 TYR H &rst iat= 345,367, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 25 TYR HA 26 ARG H &rst iat= 369,388, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 25 TYR QB 26 ARG H &rst iat= -1,388, r1= 0, r2= 0, r3= 3.472, r4= 4.032, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 371,372, &end # # 25 TYR QB 27 HIS HE1 &rst iat= -1,421, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 371,372, &end # # 25 TYR QD 26 ARG H &rst iat= -1,388, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 375,384, &end # # 25 TYR H 26 ARG H &rst iat= 367,388, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 25 TYR H 27 HIS HE1 &rst iat= 367,421, r1= 0, r2= 0, r3= 3.8, r4= 4.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 26 ARG HA 27 HIS H &rst iat= 390,412, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 26 ARG QB 27 HIS H &rst iat= -1,412, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 392,393, &end # # 26 ARG QB 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.1648, r4= 8.9208, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 392,393, igr2= 1029,1030,1031,1033,1034,1035, &end # # 26 ARG QD 43 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1984, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 398,399, igr2= 668,669,670, &end # # 26 ARG H 27 HIS H &rst iat= 388,412, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 27 HIS HA 28 ALA QB &rst iat= 414, -1, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 433,434,435, &end # # 27 HIS HA 28 ALA H &rst iat= 414,429, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 27 HIS QB 28 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7952, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 416,417, igr2= 433,434,435, &end # # 27 HIS QB 28 ALA H &rst iat= -1,429, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 416,417, &end # # 27 HIS QB 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.0136, r4= 8.7696, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 416,417, igr2= 1029,1030,1031,1033,1034,1035, &end # # 27 HIS HD2 28 ALA QB &rst iat= 425, -1, r1= 0, r2= 0, r3= 7.32, r4= 7.92, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 433,434,435, &end # # 27 HIS H 28 ALA H &rst iat= 412,429, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 28 ALA HA 29 ARG H &rst iat= 431,439, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 28 ALA HA 30 SER H &rst iat= 431,463, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 28 ALA HA 46 LEU HA &rst iat= 431,698, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 28 ALA HA 46 LEU QD &rst iat= 431, -1, r1= 0, r2= 0, r3= 7.695, r4= 8.37, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 705,706,707,709,710,711, &end # # 28 ALA QB 29 ARG HA &rst iat= -1,441, r1= 0, r2= 0, r3= 6.36, r4= 6.96, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 29 ARG QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.9296, r4= 8.6016, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 446,447, &end # # 28 ALA QB 29 ARG H &rst iat= -1,439, r1= 0, r2= 0, r3= 4.92, r4= 5.52, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 30 SER H &rst iat= -1,463, r1= 0, r2= 0, r3= 5.04, r4= 5.64, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 46 LEU HA &rst iat= -1,698, r1= 0, r2= 0, r3= 6.84, r4= 7.44, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.882, r4= 10.692, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 705,706,707,709,710,711, &end # # 28 ALA QB 47 PHE HA &rst iat= -1,717, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 48 GLY QA &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.9136, r4= 6.5856, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 737,738, &end # # 28 ALA QB 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 7.08, r4= 7.68, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 49 HIS H &rst iat= -1,742, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 66 CYS H &rst iat= -1,1010, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, &end # # 28 ALA QB 67 LEU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.392, r4= 8.064, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 1024,1025, &end # # 28 ALA QB 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.748, r4= 9.558, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 433,434,435, igr2= 1029,1030,1031,1033,1034,1035, &end # # 28 ALA H 29 ARG H &rst iat= 429,439, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 29 ARG HA 30 SER H &rst iat= 441,463, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 29 ARG HA 46 LEU QD &rst iat= 441, -1, r1= 0, r2= 0, r3= 7.83, r4= 8.505, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 705,706,707,709,710,711, &end # # 29 ARG QB 30 SER H &rst iat= -1,463, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 443,444, &end # # 29 ARG QB 46 LEU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.02112, r4= 6.64832, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 443,444, igr2= 700,701, &end # # 29 ARG QB 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.4088, r4= 8.1648, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 443,444, igr2= 705,706,707,709,710,711, &end # # 29 ARG QD 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1064, r4= 7.8624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 449,450, igr2= 705,706,707,709,710,711, &end # # 29 ARG QG 30 SER H &rst iat= -1,463, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 446,447, &end # # 29 ARG QG 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.5016, r4= 7.2576, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 446,447, igr2= 705,706,707,709,710,711, &end # # 29 ARG H 30 SER H &rst iat= 439,463, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 29 ARG H 46 LEU QB &rst iat= 439, -1, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 700,701, &end # # 29 ARG H 46 LEU QD &rst iat= 439, -1, r1= 0, r2= 0, r3= 7.29, r4= 7.965, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 705,706,707,709,710,711, &end # # 29 ARG H 67 LEU QD &rst iat= 439, -1, r1= 0, r2= 0, r3= 7.425, r4= 8.1, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1029,1030,1031,1033,1034,1035, &end # # 30 SER QB 32 ILE H &rst iat= -1,491, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 467,468, &end # # 30 SER QB 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7112, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 467,468, igr2= 705,706,707,709,710,711, &end # # 30 SER QB 47 PHE HA &rst iat= -1,717, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 467,468, &end # # 30 SER QB 47 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.77024, r4= 6.39744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 467,468, igr2= 723,731, &end # # 30 SER QB 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 467,468, &end # # 30 SER H 32 ILE H &rst iat= 463,491, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 30 SER H 46 LEU QB &rst iat= 463, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 700,701, &end # # 30 SER H 46 LEU QD &rst iat= 463, -1, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 705,706,707,709,710,711, &end # # 30 SER H 48 GLY H &rst iat= 463,735, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 31 HIS HA 32 ILE H &rst iat= 476,491, r1= 0, r2= 0, r3= 3.7, r4= 4.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 31 HIS HA 65 TYR QE &rst iat= 476, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 999,1004, &end # # 31 HIS QB 65 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.6448, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 478,479, igr2= 999,1004, &end # # 31 HIS HD2 32 ILE QD1 &rst iat= 487, -1, r1= 0, r2= 0, r3= 6.24, r4= 6.84, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 504,505,506, &end # # 31 HIS HD2 65 TYR QE &rst iat= 487, -1, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 999,1004, &end # # 31 HIS HE1 32 ILE QD1 &rst iat= 483, -1, r1= 0, r2= 0, r3= 5.28, r4= 5.88, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 504,505,506, &end # # 31 HIS HE1 32 ILE QG2 &rst iat= 483, -1, r1= 0, r2= 0, r3= 5.76, r4= 6.36, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 497,498,499, &end # # 32 ILE HA 33 MET QB &rst iat= 493, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 514,515, &end # # 32 ILE HA 33 MET H &rst iat= 493,510, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 32 ILE HB 47 PHE QD &rst iat= 495, -1, r1= 0, r2= 0, r3= 4.48, r4= 5.04, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 723,731, &end # # 32 ILE HB 47 PHE QE &rst iat= 495, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 725,729, &end # # 32 ILE QD1 33 MET H &rst iat= -1,510, r1= 0, r2= 0, r3= 5.76, r4= 6.36, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 504,505,506, &end # # 32 ILE QD1 47 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 7.9296, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 504,505,506, igr2= 723,731, &end # # 32 ILE QG1 33 MET H &rst iat= -1,510, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 501,502, &end # # 32 ILE QG2 33 MET HA &rst iat= -1,512, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, &end # # 32 ILE QG2 33 MET QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.5856, r4= 7.2576, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, igr2= 514,515, &end # # 32 ILE QG2 33 MET QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 7.9296, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, igr2= 517,518, &end # # 32 ILE QG2 33 MET H &rst iat= -1,510, r1= 0, r2= 0, r3= 4.56, r4= 5.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, &end # # 32 ILE QG2 34 CYS HA &rst iat= -1,529, r1= 0, r2= 0, r3= 7.44, r4= 8.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, &end # # 32 ILE QG2 34 CYS H &rst iat= -1,527, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, &end # # 32 ILE QG2 47 PHE HA &rst iat= -1,717, r1= 0, r2= 0, r3= 6.72, r4= 7.32, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, &end # # 32 ILE QG2 47 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.1824, r4= 6.8544, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, igr2= 723,731, &end # # 32 ILE QG2 47 PHE QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7952, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, igr2= 725,729, &end # # 32 ILE QG2 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 497,498,499, &end # # 32 ILE H 33 MET H &rst iat= 491,510, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 32 ILE H 47 PHE HA &rst iat= 491,717, r1= 0, r2= 0, r3= 3.5, r4= 4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 32 ILE H 47 PHE QD &rst iat= 491, -1, r1= 0, r2= 0, r3= 5.936, r4= 6.496, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 723,731, &end # # 33 MET HA 34 CYS HA &rst iat= 512,529, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 33 MET HA 34 CYS H &rst iat= 512,527, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 33 MET HA 48 GLY H &rst iat= 512,735, r1= 0, r2= 0, r3= 3.5, r4= 4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 33 MET HA 49 HIS H &rst iat= 512,742, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 33 MET QB 34 CYS H &rst iat= -1,527, r1= 0, r2= 0, r3= 3.92, r4= 4.48, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 514,515, &end # # 33 MET QB 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 514,515, &end # # 33 MET QE 34 CYS H &rst iat= -1,527, r1= 0, r2= 0, r3= 6.24, r4= 6.84, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 49 HIS HD2 &rst iat= -1,755, r1= 0, r2= 0, r3= 7.08, r4= 7.68, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 49 HIS H &rst iat= -1,742, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 50 PRO HA &rst iat= -1,769, r1= 0, r2= 0, r3= 5.4, r4= 6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 50 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.5856, r4= 7.2576, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, igr2= 760,761, &end # # 33 MET QE 51 ILE H &rst iat= -1,773, r1= 0, r2= 0, r3= 6.6, r4= 7.2, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 65 TYR HA &rst iat= -1,991, r1= 0, r2= 0, r3= 6.12, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 65 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 7.9296, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, igr2= 997,1006, &end # # 33 MET QE 65 TYR H &rst iat= -1,989, r1= 0, r2= 0, r3= 6.72, r4= 7.32, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 66 CYS H &rst iat= -1,1010, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, &end # # 33 MET QE 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.318, r4= 7.128, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 521,522,523, igr2= 1029,1030,1031,1033,1034,1035, &end # # 33 MET QG 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 517,518, &end # # 33 MET QG 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7112, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 517,518, igr2= 1029,1030,1031,1033,1034,1035, &end # # 33 MET QG 76 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.2232, r4= 9.9792, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 517,518, igr2= 1184,1185,1186,1188,1189,1190, &end # # 33 MET H 34 CYS HA &rst iat= 510,529, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 33 MET H 34 CYS H &rst iat= 510,527, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 34 CYS HA 35 ARG QB &rst iat= 529, -1, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 541,542, &end # # 34 CYS HA 35 ARG QG &rst iat= 529, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 544,545, &end # # 34 CYS HA 35 ARG H &rst iat= 529,537, r1= 0, r2= 0, r3= 3, r4= 3.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 34 CYS HA 36 GLU H &rst iat= 529,561, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 34 CYS HA 37 GLY H &rst iat= 529,576, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 34 CYS HA 47 PHE QB &rst iat= 529, -1, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 719,720, &end # # 34 CYS HA 47 PHE QD &rst iat= 529, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 723,731, &end # # 34 CYS HA 49 HIS HD2 &rst iat= 529,755, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 34 CYS QB 35 ARG H &rst iat= -1,537, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, &end # # 34 CYS QB 36 GLU H &rst iat= -1,561, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, &end # # 34 CYS QB 37 GLY H &rst iat= -1,576, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, &end # # 34 CYS QB 47 PHE QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.272, r4= 6.8992, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, igr2= 719,720, &end # # 34 CYS QB 47 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.64832, r4= 7.27552, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, igr2= 723,731, &end # # 34 CYS QB 47 PHE QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.272, r4= 6.8992, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, igr2= 725,729, &end # # 34 CYS QB 47 PHE H &rst iat= -1,715, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, &end # # 34 CYS QB 49 HIS HD2 &rst iat= -1,755, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 532,531, &end # # 34 CYS H 47 PHE QB &rst iat= 527, -1, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 719,720, &end # # 34 CYS H 47 PHE QD &rst iat= 527, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 723,731, &end # # 34 CYS H 48 GLY QA &rst iat= 527, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 737,738, &end # # 34 CYS H 48 GLY H &rst iat= 527,735, r1= 0, r2= 0, r3= 4.2, r4= 4.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 34 CYS H 49 HIS HD2 &rst iat= 527,755, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 35 ARG HA 36 GLU HA &rst iat= 539,563, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 35 ARG HA 36 GLU H &rst iat= 539,561, r1= 0, r2= 0, r3= 3.3, r4= 3.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 35 ARG QB 36 GLU QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 541,542, igr2= 568,569, &end # # 35 ARG QB 36 GLU H &rst iat= -1,561, r1= 0, r2= 0, r3= 4.368, r4= 4.928, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 541,542, &end # # 35 ARG QB 37 GLY H &rst iat= -1,576, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 541,542, &end # # 35 ARG QG 36 GLU HA &rst iat= -1,563, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 544,545, &end # # 35 ARG QG 36 GLU QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.39392, r4= 6.02112, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 544,545, igr2= 568,569, &end # # 35 ARG QG 36 GLU H &rst iat= -1,561, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 544,545, &end # # 35 ARG H 36 GLU H &rst iat= 537,561, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 35 ARG H 47 PHE QD &rst iat= 537, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 723,731, &end # # 36 GLU HA 37 GLY H &rst iat= 563,576, r1= 0, r2= 0, r3= 3.3, r4= 3.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 36 GLU HA 39 ASN QB &rst iat= 563, -1, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 597,598, &end # # 36 GLU HA 39 ASN H &rst iat= 563,593, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 36 GLU HA 40 CYS H &rst iat= 563,607, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 36 GLU QB 37 GLY H &rst iat= -1,576, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, &end # # 36 GLU QB 39 ASN QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.14656, r4= 6.77376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, igr2= 597,598, &end # # 36 GLU QB 39 ASN H &rst iat= -1,593, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, &end # # 36 GLU QB 40 CYS HA &rst iat= -1,609, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, &end # # 36 GLU QB 40 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.26848, r4= 5.89568, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, igr2= 612,611, &end # # 36 GLU QB 40 CYS H &rst iat= -1,607, r1= 0, r2= 0, r3= 4.592, r4= 5.152, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, &end # # 36 GLU QB 41 THR H &rst iat= -1,617, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, &end # # 36 GLU QB 49 HIS HD2 &rst iat= -1,755, r1= 0, r2= 0, r3= 5.936, r4= 6.496, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 565,566, &end # # 36 GLU QG 37 GLY H &rst iat= -1,576, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 568,569, &end # # 36 GLU QG 40 CYS HA &rst iat= -1,609, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 568,569, &end # # 36 GLU QG 40 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 568,569, igr2= 612,611, &end # # 36 GLU QG 40 CYS H &rst iat= -1,607, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 568,569, &end # # 36 GLU H 37 GLY H &rst iat= 561,576, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 36 GLU H 40 CYS HA &rst iat= 561,609, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 36 GLU H 40 CYS QB &rst iat= 561, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 612,611, &end # # 36 GLU H 49 HIS HD2 &rst iat= 561,755, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 37 GLY QA 38 ALA HA &rst iat= -1,585, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 578,579, &end # # 37 GLY QA 38 ALA QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.5856, r4= 7.2576, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 578,579, igr2= 587,588,589, &end # # 37 GLY QA 38 ALA H &rst iat= -1,583, r1= 0, r2= 0, r3= 3.136, r4= 3.696, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 578,579, &end # # 37 GLY QA 39 ASN H &rst iat= -1,593, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 578,579, &end # # 37 GLY QA 49 HIS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.14656, r4= 6.77376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 578,579, igr2= 746,747, &end # # 37 GLY QA 50 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.89568, r4= 6.52288, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 578,579, igr2= 763,764, &end # # 37 GLY H 38 ALA QB &rst iat= 576, -1, r1= 0, r2= 0, r3= 7.32, r4= 7.92, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 587,588,589, &end # # 37 GLY H 38 ALA H &rst iat= 576,583, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 37 GLY H 39 ASN H &rst iat= 576,593, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 37 GLY H 40 CYS QB &rst iat= 576, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 612,611, &end # # 37 GLY H 40 CYS H &rst iat= 576,607, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 38 ALA HA 39 ASN H &rst iat= 585,593, r1= 0, r2= 0, r3= 3.5, r4= 4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 38 ALA HA 40 CYS QB &rst iat= 585, -1, r1= 0, r2= 0, r3= 5.936, r4= 6.496, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 612,611, &end # # 38 ALA HA 40 CYS H &rst iat= 585,607, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 38 ALA HA 49 HIS QB &rst iat= 585, -1, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 746,747, &end # # 38 ALA HA 49 HIS HD2 &rst iat= 585,755, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 38 ALA HA 50 PRO QD &rst iat= 585, -1, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 760,761, &end # # 38 ALA HA 50 PRO QG &rst iat= 585, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 763,764, &end # # 38 ALA QB 39 ASN HA &rst iat= -1,595, r1= 0, r2= 0, r3= 6.84, r4= 7.44, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, &end # # 38 ALA QB 39 ASN QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1984, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 597,598, &end # # 38 ALA QB 39 ASN QD2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7952, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 602,603, &end # # 38 ALA QB 39 ASN H &rst iat= -1,593, r1= 0, r2= 0, r3= 4.92, r4= 5.52, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, &end # # 38 ALA QB 40 CYS H &rst iat= -1,607, r1= 0, r2= 0, r3= 6.72, r4= 7.32, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, &end # # 38 ALA QB 49 HIS HA &rst iat= -1,744, r1= 0, r2= 0, r3= 7.44, r4= 8.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, &end # # 38 ALA QB 49 HIS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.9296, r4= 8.6016, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 746,747, &end # # 38 ALA QB 49 HIS HD2 &rst iat= -1,755, r1= 0, r2= 0, r3= 6.6, r4= 7.2, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, &end # # 38 ALA QB 50 PRO HA &rst iat= -1,769, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, &end # # 38 ALA QB 50 PRO QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.5856, r4= 7.2576, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 766,767, &end # # 38 ALA QB 50 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1232, r4= 7.7952, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 760,761, &end # # 38 ALA QB 50 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.7792, r4= 6.4512, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 587,588,589, igr2= 763,764, &end # # 38 ALA H 39 ASN H &rst iat= 583,593, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 38 ALA H 50 PRO QD &rst iat= 583, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 760,761, &end # # 38 ALA H 50 PRO QG &rst iat= 583, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 763,764, &end # # 39 ASN HA 40 CYS H &rst iat= 595,607, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 39 ASN QB 40 CYS H &rst iat= -1,607, r1= 0, r2= 0, r3= 3.696, r4= 4.256, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 597,598, &end # # 39 ASN QB 41 THR QG2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.9296, r4= 8.6016, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 597,598, igr2= 623,624,625, &end # # 39 ASN H 40 CYS HA &rst iat= 593,609, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 39 ASN H 40 CYS QB &rst iat= 593, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 612,611, &end # # 39 ASN H 40 CYS H &rst iat= 593,607, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 40 CYS HA 41 THR QG2 &rst iat= 609, -1, r1= 0, r2= 0, r3= 5.76, r4= 6.36, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 623,624,625, &end # # 40 CYS HA 41 THR H &rst iat= 609,617, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 40 CYS HA 42 ARG H &rst iat= 609,631, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 40 CYS QB 41 THR H &rst iat= -1,617, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 612,611, &end # # 40 CYS QB 42 ARG H &rst iat= -1,631, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 612,611, &end # # 40 CYS H 41 THR H &rst iat= 607,617, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 41 THR HA 42 ARG H &rst iat= 619,631, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 41 THR HA 43 ILE QD1 &rst iat= 619, -1, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 41 THR QG2 42 ARG QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.3328, r4= 9.0048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 623,624,625, igr2= 635,636, &end # # 41 THR QG2 42 ARG H &rst iat= -1,631, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 623,624,625, &end # # 41 THR QG2 43 ILE QD1 &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.496, r4= 9.216, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 623,624,625, igr2= 668,669,670, &end # # 41 THR H 42 ARG HA &rst iat= 617,633, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 41 THR H 42 ARG QB &rst iat= 617, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 635,636, &end # # 41 THR H 42 ARG H &rst iat= 617,631, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 42 ARG HA 43 ILE QD1 &rst iat= 633, -1, r1= 0, r2= 0, r3= 6.12, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 668,669,670, &end # # 42 ARG HA 43 ILE H &rst iat= 633,655, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 42 ARG HA 44 ASP H &rst iat= 633,674, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 42 ARG QB 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 4.368, r4= 4.928, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 635,636, &end # # 42 ARG QB 49 HIS HE1 &rst iat= -1,751, r1= 0, r2= 0, r3= 4.592, r4= 5.152, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 635,636, &end # # 42 ARG QD 44 ASP H &rst iat= -1,674, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 641,642, &end # # 42 ARG QD 45 CYS HA &rst iat= -1,688, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 641,642, &end # # 42 ARG QD 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 641,642, &end # # 42 ARG QG 43 ILE H &rst iat= -1,655, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 638,639, &end # # 42 ARG QG 44 ASP H &rst iat= -1,674, r1= 0, r2= 0, r3= 5.04, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 638,639, &end # # 42 ARG QG 45 CYS HA &rst iat= -1,688, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 638,639, &end # # 42 ARG QG 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 638,639, &end # # 42 ARG QG 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7112, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 638,639, igr2= 705,706,707,709,710,711, &end # # 42 ARG H 43 ILE H &rst iat= 631,655, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 42 ARG H 45 CYS QB &rst iat= 631, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 691,690, &end # # 43 ILE HA 44 ASP H &rst iat= 657,674, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 43 ILE HA 45 CYS H &rst iat= 657,686, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 43 ILE HB 44 ASP H &rst iat= 659,674, r1= 0, r2= 0, r3= 4.2, r4= 4.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 43 ILE QD1 44 ASP H &rst iat= -1,674, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 668,669,670, &end # # 43 ILE QD1 45 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.392, r4= 8.064, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 668,669,670, igr2= 691,690, &end # # 43 ILE QD1 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 668,669,670, &end # # 43 ILE QG1 44 ASP H &rst iat= -1,674, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 665,666, &end # # 43 ILE QG2 44 ASP HA &rst iat= -1,676, r1= 0, r2= 0, r3= 6.24, r4= 6.84, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 661,662,663, &end # # 43 ILE QG2 44 ASP QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 661,662,663, igr2= 678,679, &end # # 43 ILE QG2 44 ASP H &rst iat= -1,674, r1= 0, r2= 0, r3= 4.56, r4= 5.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 661,662,663, &end # # 43 ILE QG2 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 6.6, r4= 7.2, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 661,662,663, &end # # 43 ILE H 44 ASP H &rst iat= 655,674, r1= 0, r2= 0, r3= 3.7, r4= 4.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 43 ILE H 45 CYS H &rst iat= 655,686, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 44 ASP HA 45 CYS H &rst iat= 676,686, r1= 0, r2= 0, r3= 4.3, r4= 4.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 44 ASP QB 45 CYS H &rst iat= -1,686, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 678,679, &end # # 44 ASP QB 46 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.9208, r4= 9.6768, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 678,679, igr2= 705,706,707,709,710,711, &end # # 44 ASP H 45 CYS HA &rst iat= 674,688, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 44 ASP H 45 CYS QB &rst iat= 674, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 691,690, &end # # 44 ASP H 45 CYS H &rst iat= 674,686, r1= 0, r2= 0, r3= 3, r4= 3.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 45 CYS HA 46 LEU QB &rst iat= 688, -1, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 700,701, &end # # 45 CYS HA 46 LEU QD &rst iat= 688, -1, r1= 0, r2= 0, r3= 7.695, r4= 8.37, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 705,706,707,709,710,711, &end # # 45 CYS HA 46 LEU HG &rst iat= 688,703, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 45 CYS HA 46 LEU H &rst iat= 688,696, r1= 0, r2= 0, r3= 2.6, r4= 3.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 45 CYS HA 47 PHE H &rst iat= 688,715, r1= 0, r2= 0, r3= 4.3, r4= 4.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 45 CYS QB 46 LEU H &rst iat= -1,696, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 691,690, &end # # 45 CYS QB 47 PHE H &rst iat= -1,715, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 691,690, &end # # 45 CYS QB 49 HIS HE1 &rst iat= -1,751, r1= 0, r2= 0, r3= 3.696, r4= 4.256, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 691,690, &end # # 45 CYS H 46 LEU H &rst iat= 686,696, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 45 CYS H 49 HIS HE1 &rst iat= 686,751, r1= 0, r2= 0, r3= 3.9, r4= 4.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 46 LEU HA 47 PHE H &rst iat= 698,715, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 46 LEU QB 47 PHE QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.02464, r4= 7.65184, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 700,701, igr2= 719,720, &end # # 46 LEU QB 47 PHE H &rst iat= -1,715, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 700,701, &end # # 46 LEU QD 47 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.3744, r4= 10.1304, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 705,706,707,709,710,711, igr2= 723,731, &end # # 46 LEU QD 47 PHE QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.072, r4= 9.828, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 705,706,707,709,710,711, igr2= 725,729, &end # # 46 LEU QD 47 PHE H &rst iat= -1,715, r1= 0, r2= 0, r3= 7.83, r4= 8.505, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 705,706,707,709,710,711, &end # # 46 LEU HG 47 PHE H &rst iat= 703,715, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 46 LEU H 47 PHE QD &rst iat= 696, -1, r1= 0, r2= 0, r3= 6.944, r4= 7.504, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 723,731, &end # # 47 PHE HA 48 GLY H &rst iat= 717,735, r1= 0, r2= 0, r3= 3.9, r4= 4.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 47 PHE QB 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 719,720, &end # # 47 PHE QD 48 GLY H &rst iat= -1,735, r1= 0, r2= 0, r3= 6.048, r4= 6.608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 723,731, &end # # 47 PHE H 48 GLY H &rst iat= 715,735, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 47 PHE H 49 HIS HE1 &rst iat= 715,751, r1= 0, r2= 0, r3= 4, r4= 4.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 48 GLY QA 49 HIS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.8992, r4= 7.5264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 737,738, igr2= 746,747, &end # # 48 GLY QA 49 HIS H &rst iat= -1,742, r1= 0, r2= 0, r3= 3.248, r4= 3.808, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 737,738, &end # # 48 GLY QA 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.56, r4= 8.316, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 737,738, igr2= 1029,1030,1031,1033,1034,1035, &end # # 48 GLY H 49 HIS H &rst iat= 735,742, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 49 HIS HA 50 PRO HA &rst iat= 744,769, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 49 HIS HA 50 PRO QD &rst iat= 744, -1, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 760,761, &end # # 49 HIS HA 50 PRO QG &rst iat= 744, -1, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 763,764, &end # # 49 HIS QB 50 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.6448, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 746,747, igr2= 760,761, &end # # 49 HIS QB 50 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.77024, r4= 6.39744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 746,747, igr2= 763,764, &end # # 49 HIS H 67 LEU QD &rst iat= 742, -1, r1= 0, r2= 0, r3= 5.4, r4= 6.075, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1029,1030,1031,1033,1034,1035, &end # # 50 PRO HA 51 ILE HA &rst iat= 769,775, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 50 PRO HA 51 ILE HB &rst iat= 769,777, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 50 PRO HA 51 ILE QD1 &rst iat= 769, -1, r1= 0, r2= 0, r3= 7.32, r4= 7.92, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 786,787,788, &end # # 50 PRO HA 51 ILE QG1 &rst iat= 769, -1, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 783,784, &end # # 50 PRO HA 51 ILE H &rst iat= 769,773, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 50 PRO HA 67 LEU QD &rst iat= 769, -1, r1= 0, r2= 0, r3= 7.29, r4= 7.965, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1029,1030,1031,1033,1034,1035, &end # # 50 PRO QB 51 ILE HA &rst iat= -1,775, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 766,767, &end # # 50 PRO QB 51 ILE H &rst iat= -1,773, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 766,767, &end # # 50 PRO QG 51 ILE H &rst iat= -1,773, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 763,764, &end # # 51 ILE HA 52 ASN QB &rst iat= 775, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 796,797, &end # # 51 ILE HA 52 ASN H &rst iat= 775,792, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 51 ILE HB 53 GLU H &rst iat= 777,806, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 51 ILE HB 67 LEU HA &rst iat= 777,1022, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 51 ILE HB 68 PHE HA &rst iat= 777,1041, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 51 ILE HB 69 ARG HE &rst iat= 777,1072, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 51 ILE QD1 52 ASN H &rst iat= -1,792, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, &end # # 51 ILE QD1 67 LEU HA &rst iat= -1,1022, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, &end # # 51 ILE QD1 67 LEU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.3168, r4= 6.9888, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, igr2= 1024,1025, &end # # 51 ILE QD1 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.424, r4= 9.234, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, igr2= 1029,1030,1031,1033,1034,1035, &end # # 51 ILE QD1 67 LEU H &rst iat= -1,1020, r1= 0, r2= 0, r3= 7.44, r4= 8.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, &end # # 51 ILE QD1 68 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1984, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, igr2= 1047,1055, &end # # 51 ILE QD1 68 PHE H &rst iat= -1,1039, r1= 0, r2= 0, r3= 7.44, r4= 8.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, &end # # 51 ILE QD1 69 ARG HE &rst iat= -1,1072, r1= 0, r2= 0, r3= 6.12, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 786,787,788, &end # # 51 ILE QG1 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1064, r4= 7.8624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 783,784, igr2= 1029,1030,1031,1033,1034,1035, &end # # 51 ILE QG2 52 ASN HA &rst iat= -1,794, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, &end # # 51 ILE QG2 52 ASN H &rst iat= -1,792, r1= 0, r2= 0, r3= 4.44, r4= 5.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, &end # # 51 ILE QG2 53 GLU HA &rst iat= -1,808, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, &end # # 51 ILE QG2 53 GLU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.5104, r4= 6.1824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, igr2= 810,811, &end # # 51 ILE QG2 53 GLU QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.9136, r4= 6.5856, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, igr2= 813,814, &end # # 51 ILE QG2 53 GLU H &rst iat= -1,806, r1= 0, r2= 0, r3= 4.56, r4= 5.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, &end # # 51 ILE QG2 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 9.72, r4= 10.53, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, igr2= 1029,1030,1031,1033,1034,1035, &end # # 51 ILE QG2 68 PHE HA &rst iat= -1,1041, r1= 0, r2= 0, r3= 7.2, r4= 7.8, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, &end # # 51 ILE QG2 68 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.8544, r4= 7.5264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, igr2= 1047,1055, &end # # 51 ILE QG2 69 ARG HE &rst iat= -1,1072, r1= 0, r2= 0, r3= 5.52, r4= 6.12, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 779,780,781, &end # # 51 ILE H 53 GLU QB &rst iat= 773, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 810,811, &end # # 51 ILE H 67 LEU QD &rst iat= 773, -1, r1= 0, r2= 0, r3= 7.155, r4= 7.83, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1029,1030,1031,1033,1034,1035, &end # # 51 ILE H 68 PHE HA &rst iat= 773,1041, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 52 ASN HA 53 GLU H &rst iat= 794,806, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 52 ASN QB 53 GLU H &rst iat= -1,806, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 796,797, &end # # 52 ASN H 53 GLU H &rst iat= 792,806, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 53 GLU HA 54 ASP H &rst iat= 808,821, r1= 0, r2= 0, r3= 2.6, r4= 3.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 53 GLU QB 54 ASP H &rst iat= -1,821, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 810,811, &end # # 53 GLU QB 55 CYS H &rst iat= -1,833, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 810,811, &end # # 53 GLU QB 68 PHE H &rst iat= -1,1039, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 810,811, &end # # 53 GLU QG 54 ASP H &rst iat= -1,821, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 813,814, &end # # 53 GLU H 54 ASP H &rst iat= 806,821, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 53 GLU H 68 PHE QB &rst iat= 806, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1043,1044, &end # # 53 GLU H 69 ARG QB &rst iat= 806, -1, r1= 0, r2= 0, r3= 4.144, r4= 4.704, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1063,1064, &end # # 53 GLU H 69 ARG HE &rst iat= 806,1072, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 53 GLU H 69 ARG H &rst iat= 806,1059, r1= 0, r2= 0, r3= 4.3, r4= 4.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 54 ASP HA 55 CYS QB &rst iat= 823, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 838,837, &end # # 54 ASP HA 55 CYS H &rst iat= 823,833, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 54 ASP HA 68 PHE QB &rst iat= 823, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1043,1044, &end # # 54 ASP HA 69 ARG QB &rst iat= 823, -1, r1= 0, r2= 0, r3= 4.368, r4= 4.928, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1063,1064, &end # # 54 ASP HA 69 ARG H &rst iat= 823,1059, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 54 ASP QB 55 CYS H &rst iat= -1,833, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 825,826, &end # # 54 ASP H 55 CYS H &rst iat= 821,833, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS HA 56 ARG H &rst iat= 835,843, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS HA 57 PHE H &rst iat= 835,867, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS QB 58 GLY H &rst iat= -1,887, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 838,837, &end # # 55 CYS QB 68 PHE QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 838,837, igr2= 1043,1044, &end # # 55 CYS QB 68 PHE H &rst iat= -1,1039, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 838,837, &end # # 55 CYS QB 69 ARG H &rst iat= -1,1059, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 838,837, &end # # 55 CYS QB 70 HIS HD2 &rst iat= -1,1096, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 838,837, &end # # 55 CYS H 56 ARG H &rst iat= 833,843, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS H 58 GLY H &rst iat= 833,887, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS H 68 PHE HA &rst iat= 833,1041, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS H 68 PHE QB &rst iat= 833, -1, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1043,1044, &end # # 55 CYS H 68 PHE QD &rst iat= 833, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.28, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1047,1055, &end # # 55 CYS H 69 ARG HA &rst iat= 833,1061, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS H 69 ARG QB &rst iat= 833, -1, r1= 0, r2= 0, r3= 5.152, r4= 5.712, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1063,1064, &end # # 55 CYS H 69 ARG H &rst iat= 833,1059, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 55 CYS H 70 HIS H &rst iat= 833,1083, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 56 ARG HA 57 PHE H &rst iat= 845,867, r1= 0, r2= 0, r3= 4.2, r4= 4.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 56 ARG QB 57 PHE H &rst iat= -1,867, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 847,848, &end # # 56 ARG QD 57 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 853,854, igr2= 875,883, &end # # 56 ARG QG 57 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 850,851, igr2= 875,883, &end # # 56 ARG QG 57 PHE H &rst iat= -1,867, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 850,851, &end # # 56 ARG QG 68 PHE QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.51936, r4= 6.14656, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 850,851, igr2= 1047,1055, &end # # 56 ARG H 57 PHE QB &rst iat= 843, -1, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 871,872, &end # # 57 PHE HA 58 GLY H &rst iat= 869,887, r1= 0, r2= 0, r3= 4.1, r4= 4.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 57 PHE HA 61 CYS H &rst iat= 869,924, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 57 PHE QB 58 GLY H &rst iat= -1,887, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 871,872, &end # # 57 PHE QB 60 ASN H &rst iat= -1,910, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 871,872, &end # # 57 PHE QB 61 CYS H &rst iat= -1,924, r1= 0, r2= 0, r3= 3.472, r4= 4.032, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 871,872, &end # # 57 PHE QD 58 GLY H &rst iat= -1,887, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 875,883, &end # # 57 PHE QD 60 ASN HA &rst iat= -1,912, r1= 0, r2= 0, r3= 6.944, r4= 7.504, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 875,883, &end # # 57 PHE QD 61 CYS H &rst iat= -1,924, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 875,883, &end # # 57 PHE H 58 GLY H &rst iat= 867,887, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 58 GLY QA 59 VAL QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7112, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 889,890, igr2= 900,901,902,904,905,906, &end # # 58 GLY QA 59 VAL QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1064, r4= 7.8624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 889,890, igr2= 900,901,902,904,905,906, &end # # 58 GLY QA 59 VAL H &rst iat= -1,894, r1= 0, r2= 0, r3= 3.024, r4= 3.584, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 889,890, &end # # 58 GLY QA 60 ASN H &rst iat= -1,910, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 889,890, &end # # 58 GLY QA 70 HIS HA &rst iat= -1,1085, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 889,890, &end # # 58 GLY QA 70 HIS HD2 &rst iat= -1,1096, r1= 0, r2= 0, r3= 4.48, r4= 5.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 889,890, &end # # 58 GLY H 59 VAL QG &rst iat= 887, -1, r1= 0, r2= 0, r3= 8.37, r4= 9.045, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 900,901,902,904,905,906, &end # # 58 GLY H 59 VAL QG &rst iat= 887, -1, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 900,901,902,904,905,906, &end # # 58 GLY H 59 VAL H &rst iat= 887,894, r1= 0, r2= 0, r3= 4.3, r4= 4.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 58 GLY H 60 ASN H &rst iat= 887,910, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 58 GLY H 61 CYS QB &rst iat= 887, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 929,928, &end # # 58 GLY H 61 CYS H &rst iat= 887,924, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 58 GLY H 70 HIS QB &rst iat= 887, -1, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1087,1088, &end # # 59 VAL HA 60 ASN H &rst iat= 896,910, r1= 0, r2= 0, r3= 3.3, r4= 3.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL HA 61 CYS H &rst iat= 896,924, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL HA 75 VAL H &rst iat= 896,1159, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL HB 60 ASN H &rst iat= 898,910, r1= 0, r2= 0, r3= 5.4, r4= 5.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL HB 74 ARG HA &rst iat= 898,1137, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL HB 75 VAL H &rst iat= 898,1159, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL QG 60 ASN HA &rst iat= -1,912, r1= 0, r2= 0, r3= 6.885, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 60 ASN QD2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.4088, r4= 8.1648, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 919,920, &end # # 59 VAL QG 60 ASN H &rst iat= -1,910, r1= 0, r2= 0, r3= 5.805, r4= 6.48, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 61 CYS H &rst iat= -1,924, r1= 0, r2= 0, r3= 7.29, r4= 7.965, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 70 HIS HA &rst iat= -1,1085, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 71 PRO QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 8.0136, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1107,1108, &end # # 59 VAL QG 71 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 8.0136, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1101,1102, &end # # 59 VAL QG 73 GLY H &rst iat= -1,1128, r1= 0, r2= 0, r3= 8.37, r4= 9.045, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 74 ARG HA &rst iat= -1,1137, r1= 0, r2= 0, r3= 5.94, r4= 6.615, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 74 ARG H &rst iat= -1,1135, r1= 0, r2= 0, r3= 5.535, r4= 6.21, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 60 ASN QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.7696, r4= 9.5256, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 914,915, &end # # 59 VAL QG 60 ASN QD2 &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.8624, r4= 8.6184, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 919,920, &end # # 59 VAL QG 60 ASN H &rst iat= -1,910, r1= 0, r2= 0, r3= 6.21, r4= 6.885, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 71 PRO QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.2576, r4= 8.0136, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1107,1108, &end # # 59 VAL QG 71 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.0136, r4= 8.7696, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1101,1102, &end # # 59 VAL QG 71 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.804, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1104,1105, &end # # 59 VAL QG 74 ARG HA &rst iat= -1,1137, r1= 0, r2= 0, r3= 6.21, r4= 6.885, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL QG 74 ARG QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1064, r4= 7.8624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1139,1140, &end # # 59 VAL QG 74 ARG QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.1648, r4= 8.9208, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, igr2= 1145,1146, &end # # 59 VAL QG 74 ARG H &rst iat= -1,1135, r1= 0, r2= 0, r3= 6.615, r4= 7.29, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 900,901,902,904,905,906, &end # # 59 VAL H 60 ASN HA &rst iat= 894,912, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL H 60 ASN QB &rst iat= 894, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 914,915, &end # # 59 VAL H 60 ASN QD2 &rst iat= 894, -1, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 919,920, &end # # 59 VAL H 60 ASN H &rst iat= 894,910, r1= 0, r2= 0, r3= 3, r4= 3.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL H 61 CYS H &rst iat= 894,924, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL H 70 HIS QB &rst iat= 894, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1087,1088, &end # # 59 VAL H 71 PRO QD &rst iat= 894, -1, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1101,1102, &end # # 59 VAL H 71 PRO QG &rst iat= 894, -1, r1= 0, r2= 0, r3= 3.696, r4= 4.256, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1104,1105, &end # # 60 ASN HA 61 CYS H &rst iat= 912,924, r1= 0, r2= 0, r3= 4.2, r4= 4.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 60 ASN QB 61 CYS H &rst iat= -1,924, r1= 0, r2= 0, r3= 4.144, r4= 4.704, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 914,915, &end # # 60 ASN H 61 CYS QB &rst iat= 910, -1, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 929,928, &end # # 60 ASN H 61 CYS H &rst iat= 910,924, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 61 CYS HA 62 LYS H &rst iat= 926,934, r1= 0, r2= 0, r3= 3, r4= 3.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 61 CYS HA 63 ASN H &rst iat= 926,956, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 61 CYS HA 76 LEU QD &rst iat= 926, -1, r1= 0, r2= 0, r3= 7.56, r4= 8.235, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1184,1185,1186,1188,1189,1190, &end # # 61 CYS QB 70 HIS HD2 &rst iat= -1,1096, r1= 0, r2= 0, r3= 4.032, r4= 4.592, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 929,928, &end # # 61 CYS QB 76 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.7696, r4= 9.5256, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 929,928, igr2= 1184,1185,1186,1188,1189,1190, &end # # 62 LYS HA 63 ASN H &rst iat= 936,956, r1= 0, r2= 0, r3= 3.4, r4= 3.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 62 LYS HA 76 LEU QD &rst iat= 936, -1, r1= 0, r2= 0, r3= 5.94, r4= 6.615, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1184,1185,1186,1188,1189,1190, &end # # 62 LYS QB 63 ASN H &rst iat= -1,956, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 938,939, &end # # 62 LYS QE 75 VAL QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.6184, r4= 9.3744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 947,948, igr2= 1165,1166,1167,1169,1170,1171, &end # # 62 LYS QE 76 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.9208, r4= 9.6768, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 947,948, igr2= 1184,1185,1186,1188,1189,1190, &end # # 62 LYS QG 63 ASN H &rst iat= -1,956, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 941,942, &end # # 62 LYS H 63 ASN QB &rst iat= 934, -1, r1= 0, r2= 0, r3= 6.384, r4= 6.944, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 960,961, &end # # 62 LYS H 63 ASN H &rst iat= 934,956, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 63 ASN HA 64 ILE QD1 &rst iat= 958, -1, r1= 0, r2= 0, r3= 6.24, r4= 6.84, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 983,984,985, &end # # 63 ASN HA 64 ILE QG2 &rst iat= 958, -1, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 976,977,978, &end # # 63 ASN HA 64 ILE H &rst iat= 958,970, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 63 ASN QB 64 ILE H &rst iat= -1,970, r1= 0, r2= 0, r3= 5.824, r4= 6.384, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 960,961, &end # # 63 ASN QD2 65 TYR QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.52288, r4= 7.15008, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 965,966, igr2= 993,994, &end # # 63 ASN QD2 65 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.26848, r4= 5.89568, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 965,966, igr2= 997,1006, &end # # 63 ASN QD2 65 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.39392, r4= 6.02112, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 965,966, igr2= 999,1004, &end # # 63 ASN QD2 66 CYS QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.272, r4= 6.8992, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 965,966, igr2= 1015,1014, &end # # 63 ASN H 64 ILE H &rst iat= 956,970, r1= 0, r2= 0, r3= 5, r4= 5.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 63 ASN H 66 CYS QB &rst iat= 956, -1, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1015,1014, &end # # 64 ILE HA 65 TYR H &rst iat= 972,989, r1= 0, r2= 0, r3= 3.4, r4= 3.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 64 ILE HA 66 CYS H &rst iat= 972,1010, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 64 ILE HA 76 LEU QD &rst iat= 972, -1, r1= 0, r2= 0, r3= 5.94, r4= 6.615, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1184,1185,1186,1188,1189,1190, &end # # 64 ILE HB 65 TYR QE &rst iat= 974, -1, r1= 0, r2= 0, r3= 5.712, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 999,1004, &end # # 64 ILE HB 65 TYR H &rst iat= 974,989, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 64 ILE QD1 65 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.6608, r4= 8.3328, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 997,1006, &end # # 64 ILE QD1 65 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.9888, r4= 7.6608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 999,1004, &end # # 64 ILE QD1 65 TYR H &rst iat= -1,989, r1= 0, r2= 0, r3= 6.12, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, &end # # 64 ILE QD1 66 CYS H &rst iat= -1,1010, r1= 0, r2= 0, r3= 7.08, r4= 7.68, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, &end # # 64 ILE QD1 76 LEU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.9888, r4= 7.6608, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 1179,1180, &end # # 64 ILE QD1 76 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.776, r4= 8.586, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 1184,1185,1186,1188,1189,1190, &end # # 64 ILE QD1 77 PRO QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1984, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 1201,1202, &end # # 64 ILE QD1 77 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.4512, r4= 7.1232, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 1195,1196, &end # # 64 ILE QD1 77 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.392, r4= 8.064, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 983,984,985, igr2= 1198,1199, &end # # 64 ILE QG1 65 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.39392, r4= 6.02112, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 980,981, igr2= 997,1006, &end # # 64 ILE QG1 65 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 4.76672, r4= 5.39392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 980,981, igr2= 999,1004, &end # # 64 ILE QG1 65 TYR H &rst iat= -1,989, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 980,981, &end # # 64 ILE QG1 77 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.89568, r4= 6.52288, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 980,981, igr2= 1195,1196, &end # # 64 ILE QG2 65 TYR HA &rst iat= -1,991, r1= 0, r2= 0, r3= 6.48, r4= 7.08, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, &end # # 64 ILE QG2 65 TYR QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.72, r4= 7.392, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 993,994, &end # # 64 ILE QG2 65 TYR QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.392, r4= 8.064, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 997,1006, &end # # 64 ILE QG2 65 TYR QE &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.5264, r4= 8.1984, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 999,1004, &end # # 64 ILE QG2 65 TYR H &rst iat= -1,989, r1= 0, r2= 0, r3= 4.68, r4= 5.28, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, &end # # 64 ILE QG2 76 LEU HA &rst iat= -1,1177, r1= 0, r2= 0, r3= 6.96, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, &end # # 64 ILE QG2 76 LEU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.3168, r4= 6.9888, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 1179,1180, &end # # 64 ILE QG2 77 PRO QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.064, r4= 8.736, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 1201,1202, &end # # 64 ILE QG2 77 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.392, r4= 8.064, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 1195,1196, &end # # 64 ILE QG2 77 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.5856, r4= 7.2576, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 976,977,978, igr2= 1198,1199, &end # # 64 ILE H 65 TYR H &rst iat= 970,989, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 64 ILE H 66 CYS H &rst iat= 970,1010, r1= 0, r2= 0, r3= 4.9, r4= 5.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 65 TYR HA 66 CYS H &rst iat= 991,1010, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 65 TYR QB 66 CYS H &rst iat= -1,1010, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 993,994, &end # # 65 TYR QB 67 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.9208, r4= 9.6768, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 993,994, igr2= 1029,1030,1031,1033,1034,1035, &end # # 65 TYR QD 66 CYS H &rst iat= -1,1010, r1= 0, r2= 0, r3= 6.16, r4= 6.72, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 997,1006, &end # # 65 TYR H 66 CYS QB &rst iat= 989, -1, r1= 0, r2= 0, r3= 4.144, r4= 4.704, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1015,1014, &end # # 65 TYR H 66 CYS H &rst iat= 989,1010, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 66 CYS HA 67 LEU H &rst iat= 1012,1020, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 66 CYS HA 68 PHE H &rst iat= 1012,1039, r1= 0, r2= 0, r3= 4.6, r4= 5.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 66 CYS QB 70 HIS HE1 &rst iat= -1,1092, r1= 0, r2= 0, r3= 3.696, r4= 4.256, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1015,1014, &end # # 66 CYS H 67 LEU QD &rst iat= 1010, -1, r1= 0, r2= 0, r3= 7.83, r4= 8.505, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1029,1030,1031,1033,1034,1035, &end # # 66 CYS H 67 LEU H &rst iat= 1010,1020, r1= 0, r2= 0, r3= 5.1, r4= 5.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 66 CYS H 70 HIS HE1 &rst iat= 1010,1092, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 67 LEU HA 68 PHE H &rst iat= 1022,1039, r1= 0, r2= 0, r3= 3.3, r4= 3.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 67 LEU QB 68 PHE H &rst iat= -1,1039, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1024,1025, &end # # 67 LEU QD 68 PHE H &rst iat= -1,1039, r1= 0, r2= 0, r3= 8.1, r4= 8.775, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1029,1030,1031,1033,1034,1035, &end # # 67 LEU H 68 PHE H &rst iat= 1020,1039, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 68 PHE HA 69 ARG H &rst iat= 1041,1059, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 68 PHE QB 69 ARG H &rst iat= -1,1059, r1= 0, r2= 0, r3= 3.92, r4= 4.48, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1043,1044, &end # # 68 PHE H 70 HIS HE1 &rst iat= 1039,1092, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 69 ARG HA 70 HIS H &rst iat= 1061,1083, r1= 0, r2= 0, r3= 2.6, r4= 3.1, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 69 ARG QB 70 HIS H &rst iat= -1,1083, r1= 0, r2= 0, r3= 3.584, r4= 4.144, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1063,1064, &end # # 70 HIS HA 71 PRO QB &rst iat= 1085, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1107,1108, &end # # 70 HIS HA 71 PRO QD &rst iat= 1085, -1, r1= 0, r2= 0, r3= 4.48, r4= 5.04, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1101,1102, &end # # 70 HIS HA 71 PRO QG &rst iat= 1085, -1, r1= 0, r2= 0, r3= 4.928, r4= 5.488, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1104,1105, &end # # 70 HIS QB 71 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.6448, r4= 6.272, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1087,1088, igr2= 1101,1102, &end # # 70 HIS HD2 71 PRO QD &rst iat= 1096, -1, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1101,1102, &end # # 70 HIS H 71 PRO QD &rst iat= 1083, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1101,1102, &end # # 71 PRO HA 72 PRO QD &rst iat= 1110, -1, r1= 0, r2= 0, r3= 4.144, r4= 4.704, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1115,1116, &end # # 71 PRO QB 72 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.26848, r4= 5.89568, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1107,1108, igr2= 1115,1116, &end # # 71 PRO QB 74 ARG QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.39744, r4= 7.02464, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1107,1108, igr2= 1139,1140, &end # # 71 PRO QD 72 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.77024, r4= 6.39744, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1101,1102, igr2= 1115,1116, &end # # 71 PRO QD 74 ARG QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.77376, r4= 7.40096, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1101,1102, igr2= 1139,1140, &end # # 72 PRO HA 73 GLY H &rst iat= 1124,1128, r1= 0, r2= 0, r3= 2.8, r4= 3.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 72 PRO HA 74 ARG H &rst iat= 1124,1135, r1= 0, r2= 0, r3= 4.7, r4= 5.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 72 PRO QB 73 GLY H &rst iat= -1,1128, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1121,1122, &end # # 72 PRO QG 73 GLY H &rst iat= -1,1128, r1= 0, r2= 0, r3= 5.488, r4= 6.048, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1118,1119, &end # # 73 GLY QA 74 ARG H &rst iat= -1,1135, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1130,1131, &end # # 73 GLY H 74 ARG H &rst iat= 1128,1135, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 74 ARG HA 75 VAL QG &rst iat= 1137, -1, r1= 0, r2= 0, r3= 6.75, r4= 7.425, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1165,1166,1167,1169,1170,1171, &end # # 74 ARG HA 75 VAL H &rst iat= 1137,1159, r1= 0, r2= 0, r3= 3.2, r4= 3.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 74 ARG QB 75 VAL H &rst iat= -1,1159, r1= 0, r2= 0, r3= 4.48, r4= 5.04, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1139,1140, &end # # 74 ARG QB 76 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1064, r4= 7.8624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1139,1140, igr2= 1184,1185,1186,1188,1189,1190, &end # # 74 ARG QD 75 VAL H &rst iat= -1,1159, r1= 0, r2= 0, r3= 5.6, r4= 6.16, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1145,1146, &end # # 74 ARG QD 76 LEU QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.7112, r4= 8.4672, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1145,1146, igr2= 1184,1185,1186,1188,1189,1190, &end # # 74 ARG HE 76 LEU QD &rst iat= 1148, -1, r1= 0, r2= 0, r3= 6.885, r4= 7.56, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1184,1185,1186,1188,1189,1190, &end # # 74 ARG QG 75 VAL H &rst iat= -1,1159, r1= 0, r2= 0, r3= 4.816, r4= 5.376, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1142,1143, &end # # 74 ARG H 75 VAL HA &rst iat= 1135,1161, r1= 0, r2= 0, r3= 5.2, r4= 5.7, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 74 ARG H 75 VAL H &rst iat= 1135,1159, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 75 VAL HA 76 LEU QB &rst iat= 1161, -1, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1179,1180, &end # # 75 VAL HA 76 LEU QD &rst iat= 1161, -1, r1= 0, r2= 0, r3= 7.155, r4= 7.83, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1184,1185,1186,1188,1189,1190, &end # # 75 VAL HA 76 LEU HG &rst iat= 1161,1182, r1= 0, r2= 0, r3= 4.3, r4= 4.8, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 75 VAL HA 76 LEU H &rst iat= 1161,1175, r1= 0, r2= 0, r3= 2.9, r4= 3.4, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 75 VAL HB 76 LEU H &rst iat= 1163,1175, r1= 0, r2= 0, r3= 4, r4= 4.5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 75 VAL QG 76 LEU H &rst iat= -1,1175, r1= 0, r2= 0, r3= 5.67, r4= 6.345, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, &end # # 75 VAL QG 76 LEU HA &rst iat= -1,1177, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, &end # # 75 VAL QG 76 LEU QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.8624, r4= 8.6184, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, igr2= 1179,1180, &end # # 75 VAL QG 76 LEU HG &rst iat= -1,1182, r1= 0, r2= 0, r3= 7.02, r4= 7.695, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, &end # # 75 VAL QG 76 LEU H &rst iat= -1,1175, r1= 0, r2= 0, r3= 5.535, r4= 6.21, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, &end # # 75 VAL QG 77 PRO HA &rst iat= -1,1204, r1= 0, r2= 0, r3= 7.425, r4= 8.1, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1165,1166,1167,1169,1170,1171, &end # # 75 VAL H 76 LEU QD &rst iat= 1159, -1, r1= 0, r2= 0, r3= 7.965, r4= 8.64, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1184,1185,1186,1188,1189,1190, &end # # 75 VAL H 76 LEU H &rst iat= 1159,1175, r1= 0, r2= 0, r3= 4.4, r4= 4.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 76 LEU HA 77 PRO QD &rst iat= 1177, -1, r1= 0, r2= 0, r3= 3.808, r4= 4.368, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1195,1196, &end # # 76 LEU HA 77 PRO QG &rst iat= 1177, -1, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1198,1199, &end # # 76 LEU QB 77 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 5.0176, r4= 5.6448, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1179,1180, igr2= 1195,1196, &end # # 76 LEU QD 77 PRO QB &rst iat= -1, -1, r1= 0, r2= 0, r3= 8.1648, r4= 8.9208, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1184,1185,1186,1188,1189,1190, igr2= 1201,1202, &end # # 76 LEU QD 77 PRO QD &rst iat= -1, -1, r1= 0, r2= 0, r3= 6.1992, r4= 6.9552, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1184,1185,1186,1188,1189,1190, igr2= 1195,1196, &end # # 76 LEU QD 77 PRO QG &rst iat= -1, -1, r1= 0, r2= 0, r3= 7.1064, r4= 7.8624, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1184,1185,1186,1188,1189,1190, igr2= 1198,1199, &end # # 76 LEU H 77 PRO QD &rst iat= 1175, -1, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr2= 1195,1196, &end # # 77 PRO HA 78 GLU H &rst iat= 1204,1208, r1= 0, r2= 0, r3= 2.4, r4= 2.9, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 77 PRO QB 78 GLU H &rst iat= -1,1208, r1= 0, r2= 0, r3= 4.256, r4= 4.816, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1201,1202, &end # # 78 GLU HA 79 LYS H &rst iat= 1210,1223, r1= 0, r2= 0, r3= 2.5, r4= 3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 78 GLU QB 79 LYS H &rst iat= -1,1223, r1= 0, r2= 0, r3= 4.704, r4= 5.264, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1212,1213, &end # # 78 GLU QG 79 LYS H &rst iat= -1,1223, r1= 0, r2= 0, r3= 5.376, r4= 5.936, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1215,1216, &end # # 79 LYS HA 80 LYS H &rst iat= 1225,1245, r1= 0, r2= 0, r3= 2.7, r4= 3.2, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 79 LYS QB 80 LYS H &rst iat= -1,1245, r1= 0, r2= 0, r3= 5.264, r4= 5.824, rk2= 0.00, rk3= 20.00, ir6=1, igr1= 1227,1228, &end # # 79 LYS H 80 LYS H &rst iat= 1223,1245, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 7 LYS HA 8 SER H &rst iat= 79,99, r1= 0, r2= 0, r3= 3.1, r4= 3.6, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 12 CYS HA 27 HIS HD2 &rst iat= 163,425, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 23 CYS HA 27 HIS HE1 &rst iat= 337,421, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 45 CYS HA 49 HIS HE1 &rst iat= 688,751, r1= 0, r2= 0, r3= 4.5, r4= 5, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 59 VAL H 59 VAL HB &rst iat= 894,898, r1= 0, r2= 0, r3= 4.8, r4= 5.3, rk2= 0.00, rk3= 20.00, ir6=1, &end # # 67 LEU H 67 LEU HG &rst iat= 1020,1027, r1= 0, r2= 0, r3= 3.8, r4= 4.3, rk2= 0.00, rk3= 20.00, ir6=1, &end #
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