NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
12850 | 1tot | 6238 | cing | 1-original | 1 | AMBER | distance | general distance | simple |
# # 9 CYS HN 14 HIS O 2.00 (# 1001:99 H-bonds) &rst ixpk= 1001, nxpk= 99, iat= 135, 221, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, &end # # 9 CYS N 14 HIS O 2.80 (# 1002:99 H-bonds) &rst ixpk= 1002, nxpk= 99, iat= 134, 221, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 CYS HN 9 CYS O 2.00 (# 1013:99 H-bonds) &rst ixpk= 1013, nxpk= 99, iat= 174, 143, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 12 CYS N 9 CYS O 2.80 (# 1014:99 H-bonds) &rst ixpk= 1014, nxpk= 99, iat= 173, 143, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 TRP HN 30 LEU O 2.00 (# 1015:99 H-bonds) &rst ixpk= 1015, nxpk= 99, iat= 309, 477, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 20 TRP N 30 LEU O 2.80 (# 1016:99 H-bonds) &rst ixpk= 1016, nxpk= 99, iat= 308, 477, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 22 CYS HN 28 TYR O 2.00 (# 1017:99 H-bonds) &rst ixpk= 1017, nxpk= 99, iat= 350, 446, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 22 CYS N 28 TYR O 2.80 (# 1018:99 H-bonds) &rst ixpk= 1018, nxpk= 99, iat= 349, 446, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 LEU HN 20 TRP O 2.00 (# 1019:99 H-bonds) &rst ixpk= 1019, nxpk= 99, iat= 460, 331, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 30 LEU N 20 TRP O 2.80 (# 1020:99 H-bonds) &rst ixpk= 1020, nxpk= 99, iat= 459, 331, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 16 VAL HN 15 HIS HA 2.70 (# 0:20 Unique 2.14, 2.19 A) &rst ixpk= 0, nxpk= 20, iat= 240, 225, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 15 HIS HD2 15 HIS HA 5.00 (# 1:20 Unique 2.30, 2.67 A) &rst ixpk= 1, nxpk= 20, iat= 236, 225, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:3 15 HIS HA 3.50 (# 3:20 Resolved postSane ) &rst ixpk= 3, nxpk= 20, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 227, 228, 227, 228, &end # # 8 THR MG2 15 HIS HA 3.50 (# 4:20 Unique 2.36, 3.39 A) &rst ixpk= 4, nxpk= 20, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 127, 128, 129, &end # # 16 VAL MG2 15 HIS HA 5.00 (# 5:20 Unique 3.52, 4.65 A) &rst ixpk= 5, nxpk= 20, iat= -1, 225, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 47 TRP HN 47 TRP HA 3.50 (# 6:20 Unique 2.96, 2.98 A) &rst ixpk= 6, nxpk= 20, iat= 739, 741, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 GLY HN 47 TRP HA 3.50 (# 7:20 Unique 2.16, 2.33 A) &rst ixpk= 7, nxpk= 20, iat= 763, 741, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:9 47 TRP HA 5.00 (# 9:20 NMR Lookup Data ) &rst ixpk= 9, nxpk= 20, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 108, 756, 747, &end # # 47 TRP HB+ 47 TRP HA 3.50 (# 12:20 Unique 2.57, 2.83 A) &rst ixpk= 12, nxpk= 20, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 743, 744, &end # # 47 TRP HB- 47 TRP HA 2.70 (# 13:20 Unique 2.57, 2.83 A) &rst ixpk= 13, nxpk= 20, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 743, 744, &end # # 49 LEU MDY 47 TRP HA 5.00 (# 14:20 Unique 3.87, 5.46 A) &rst ixpk= 14, nxpk= 20, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 779, 780, 781, 783, 784, 785, &end # # 0 AMB 20-2:15 47 TRP HA 5.00 (# 15:20 NMR Lookup Data ) &rst ixpk= 15, nxpk= 20, iat= -1, 741, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 728, 277, 278, 279, 721, &end # # 38 LYS HN 38 LYS HA 5.00 (# 16:20 Unique 2.81, 2.91 A) &rst ixpk= 16, nxpk= 20, iat= 581, 583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 SER HN 38 LYS HA 3.50 (# 17:20 Unique 3.49, 3.52 A) &rst ixpk= 17, nxpk= 20, iat= 603, 583, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LYS HE- 38 LYS HA 5.00 (# 18:20 Unique 2.16, 2.26 A) &rst ixpk= 18, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 594, 595, &end # # 0 AMB 20-2:19 38 LYS HA 2.70 (# 19:20 Resolved postSane ) &rst ixpk= 19, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 585, 586, 585, 586, &end # # 38 LYS HD+ 38 LYS HA 2.70 (# 20:20 Unique 2.68, 2.76 A) &rst ixpk= 20, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 591, 592, &end # # 0 AMB 20-2:21 38 LYS HA 3.50 (# 21:20 Resolved postSane ) &rst ixpk= 21, nxpk= 20, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 588, 589, &end # # 21 HIS HN 46 LYS HA 3.50 (# 22:20 Unique 2.50, 2.70 A) &rst ixpk= 22, nxpk= 20, iat= 333, 719, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 TRP HN 46 LYS HA 2.70 (# 23:20 Unique 1.94, 2.03 A) &rst ixpk= 23, nxpk= 20, iat= 739, 719, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 19 ARG HN 46 LYS HA 5.00 (# 24:20 Resolved postSane ) &rst ixpk= 24, nxpk= 20, iat= 285, 719, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 LYS HN 46 LYS HA 3.50 (# 25:20 Unique 2.01, 2.06 A) &rst ixpk= 25, nxpk= 20, iat= 717, 719, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 TRP HA 46 LYS HA 2.70 (# 27:20 Unique 2.06, 2.20 A) &rst ixpk= 27, nxpk= 20, iat= 311, 719, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 47 TRP HB- 46 LYS HA 5.00 (# 28:20 Resolved postSane ) &rst ixpk= 28, nxpk= 20, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 743, 744, &end # # 46 LYS HB2 46 LYS HA 2.70 (# 29:20 Unique 2.18, 2.21 A) &rst ixpk= 29, nxpk= 20, iat= 721, 719, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 46 LYS HG- 46 LYS HA 3.50 (# 30:20 Unique 2.83, 2.92 A) &rst ixpk= 30, nxpk= 20, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 724, 725, &end # # 46 LYS HG+ 46 LYS HA 3.50 (# 31:20 Unique 3.25, 3.31 A) &rst ixpk= 31, nxpk= 20, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 724, 725, &end # # 46 LYS HB3 46 LYS HA 3.50 (# 32:20 Unique 2.99, 3.00 A) &rst ixpk= 32, nxpk= 20, iat= 722, 719, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 LEU HN 51 LEU HA 5.00 (# 33:20 Unique 2.14, 2.49 A) &rst ixpk= 33, nxpk= 20, iat= 796, 798, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 ASP HN 51 LEU HA 3.50 (# 34:20 Unique 2.33, 3.09 A) &rst ixpk= 34, nxpk= 20, iat= 815, 798, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:35 51 LEU HA 2.70 (# 35:20 NMR Lookup Data ) &rst ixpk= 35, nxpk= 20, iat= -1, 798, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 803, 800, 801, 800, 801, &end # # 51 LEU MDX 51 LEU HA 2.70 (# 36:20 Unique 2.46, 3.57 A) &rst ixpk= 36, nxpk= 20, iat= -1, 798, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 805, 806, 807, 809, 810, 811, &end # # 49 LEU HN 49 LEU HA 5.00 (# 37:20 Unique 2.20, 2.55 A) &rst ixpk= 37, nxpk= 20, iat= 770, 772, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:38 36 ASN HA 3.50 (# 38:20 Resolved postSane ) &rst ixpk= 38, nxpk= 20, iat= -1, 555, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 553, 603, &end # # 35 TYR HD2 36 ASN HA 6.00 (# 39:20 Resolved postSane ) &rst ixpk= 39, nxpk= 20, iat= 549, 555, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:42 0 AMB 20-1:42 5.00 (# 42:20 NMR Lookup Data ) &rst ixpk= 42, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 605, 792, 791, 766, 534, igr2= 555, 772, &end # # 36 ASN HB3 36 ASN HA 3.50 (# 43:20 Unique 2.71, 2.81 A) &rst ixpk= 43, nxpk= 20, iat= 558, 555, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:44 49 LEU HA 3.50 (# 44:20 Resolved postSane ) &rst ixpk= 44, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 774, 775, 774, 775, &end # # 37 THR MG2 36 ASN HA 5.00 (# 45:20 Unique 5.05, 6.22 A) &rst ixpk= 45, nxpk= 20, iat= -1, 555, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 573, 574, 575, &end # # 18 THR MG2 49 LEU HA 5.00 (# 46:20 Unique 4.83, 6.27 A) &rst ixpk= 46, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 277, 278, 279, &end # # 49 LEU MDY 49 LEU HA 3.50 (# 47:20 Unique 2.29, 2.99 A) &rst ixpk= 47, nxpk= 20, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 779, 780, 781, 783, 784, 785, &end # # 36 ASN HB2 36 ASN HA 3.50 (# 48:20 Unique 2.74, 2.93 A) &rst ixpk= 48, nxpk= 20, iat= 557, 555, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HN 44 MET HA 5.00 (# 49:20 Unique 3.82, 3.92 A) &rst ixpk= 49, nxpk= 20, iat= 333, 686, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 VAL HN 44 MET HA 2.70 (# 51:20 Resolved postSane ) &rst ixpk= 51, nxpk= 20, iat= 701, 686, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 23 THR HN 44 MET HA 3.50 (# 52:20 Preassigned 2.56, 2.60 A) &rst ixpk= 52, nxpk= 20, iat= 360, 686, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HD2 44 MET HA 5.00 (# 53:20 Unique 5.03, 5.06 A) &rst ixpk= 53, nxpk= 20, iat= 346, 686, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HA 44 MET HA 2.70 (# 56:20 Preassigned 2.25, 2.27 A) &rst ixpk= 56, nxpk= 20, iat= 352, 686, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 43 LYS HA 44 MET HA 5.00 (# 57:20 Unique 4.35, 4.38 A) &rst ixpk= 57, nxpk= 20, iat= 664, 686, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HG2 44 MET HA 3.50 (# 58:20 Unique 2.47, 2.54 A) &rst ixpk= 58, nxpk= 20, iat= 691, 686, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:59 44 MET HA 5.00 (# 59:20 NMR Lookup Data ) &rst ixpk= 59, nxpk= 20, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 355, 354, 337, 338, &end # # 0 AMB 20-2:60 44 MET HA 2.70 (# 60:20 Resolved postSane ) &rst ixpk= 60, nxpk= 20, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 688, 689, 688, 689, &end # # 44 MET ME 44 MET HA 5.00 (# 61:20 Resolved postSane ) &rst ixpk= 61, nxpk= 20, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 695, 696, 697, &end # # 0 AMB 20-2:62 44 MET HA 2.70 (# 62:20 Resolved postSane ) &rst ixpk= 62, nxpk= 20, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 366, 370, &end # # 0 AMB 20-2:63 44 MET HA 3.50 (# 63:20 Resolved postSane ) &rst ixpk= 63, nxpk= 20, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 711, 712, 713, 707, 708, 709, &end # # 21 HIS HN 21 HIS HA 3.50 (# 64:20 Unique 2.95, 2.97 A) &rst ixpk= 64, nxpk= 20, iat= 333, 335, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:65 21 HIS HA 3.50 (# 65:20 Single Ambig) &rst ixpk= 65, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 460, 309, &end # # 22 CYS HN 21 HIS HA 2.70 (# 66:20 Unique 2.10, 2.14 A) &rst ixpk= 66, nxpk= 20, iat= 350, 335, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 21 HIS HD2 21 HIS HA 6.00 (# 67:20 Unique 2.80, 2.88 A) &rst ixpk= 67, nxpk= 20, iat= 346, 335, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 29 ASP HA 21 HIS HA 2.70 (# 68:20 Unique 2.10, 2.15 A) &rst ixpk= 68, nxpk= 20, iat= 450, 335, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 22 CYS HA 21 HIS HA 5.00 (# 70:20 Resolved postSane ) &rst ixpk= 70, nxpk= 20, iat= 352, 335, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HB+ 21 HIS HA 5.00 (# 71:20 Resolved postSane ) &rst ixpk= 71, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 21 HIS HB+ 21 HIS HA 2.70 (# 72:20 Unique 2.27, 2.67 A) &rst ixpk= 72, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 337, 338, &end # # 21 HIS HB- 21 HIS HA 2.70 (# 73:20 Unique 2.27, 2.67 A) &rst ixpk= 73, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 337, 338, &end # # 44 MET ME 21 HIS HA 3.50 (# 75:20 Unique 3.32, 4.00 A) &rst ixpk= 75, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 695, 696, 697, &end # # 0 AMB 20-2:76 21 HIS HA 5.00 (# 76:20 Resolved postSane ) &rst ixpk= 76, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 289, 290, 467, 292, &end # # 45 VAL MG2 21 HIS HA 5.00 (# 77:20 Unique 4.53, 5.26 A) &rst ixpk= 77, nxpk= 20, iat= -1, 335, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 711, 712, 713, &end # # 0 AMB 20-2:78 3 ASP HA 2.70 (# 78:20 Resolved postSane ) &rst ixpk= 78, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 40, 28, &end # # 4 ARG HA 3 ASP HA 5.00 (# 79:20 Unique 4.26, 4.46 A) &rst ixpk= 79, nxpk= 20, iat= 42, 30, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:80 3 ASP HA 5.00 (# 80:20 NMR Lookup Data ) &rst ixpk= 80, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 50, 51, &end # # 0 AMB 20-2:81 3 ASP HA 2.70 (# 81:20 NMR Lookup Data ) &rst ixpk= 81, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 32, 33, 32, 33, &end # # 0 AMB 20-2:82 3 ASP HA 5.00 (# 82:20 NMR Lookup Data ) &rst ixpk= 82, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 15, 16, 88, &end # # 0 AMB 20-2:83 3 ASP HA 5.00 (# 83:20 Resolved postSane ) &rst ixpk= 83, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 44, 45, 44, 45, &end # # 4 ARG HG+ 3 ASP HA 5.00 (# 84:20 Unique 3.52, 3.91 A) &rst ixpk= 84, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 47, 48, &end # # 6 VAL MG1 3 ASP HA 5.00 (# 85:20 Unique 4.11, 5.64 A) &rst ixpk= 85, nxpk= 20, iat= -1, 30, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 90, 91, 92, &end # # 19 ARG HN 48 GLY HA2 3.50 (# 96:20 Unique 3.37, 3.54 A) &rst ixpk= 96, nxpk= 20, iat= 285, 765, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 LEU HN 48 GLY HA2 5.00 (# 97:20 Unique 2.01, 2.96 A) &rst ixpk= 97, nxpk= 20, iat= 770, 765, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HN 48 GLY HA2 5.00 (# 98:20 Unique 2.66, 2.79 A) &rst ixpk= 98, nxpk= 20, iat= 763, 765, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:102 48 GLY HA2 5.00 (# 102:20 NMR Lookup Data ) &rst ixpk= 102, nxpk= 20, iat= -1, 765, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 68, 69, 743, 744, &end # # 46 LYS HE- 48 GLY HA2 6.00 (# 103:20 Unique 4.41, 5.64 A) &rst ixpk= 103, nxpk= 20, iat= -1, 765, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 730, 731, &end # # 0 AMB 20-2:104 48 GLY HA2 3.50 (# 104:20 Resolved postSane ) &rst ixpk= 104, nxpk= 20, iat= -1, 765, r1= 1.30, r2= 1.80, r3= 4.84, r4= 5.34, igr1= 777, 774, 775, 774, 775, 800, 801, &end # # 18 THR MG2 48 GLY HA2 3.50 (# 105:20 Unique 2.82, 4.08 A) &rst ixpk= 105, nxpk= 20, iat= -1, 765, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 277, 278, 279, &end # # 49 LEU MDY 48 GLY HA2 5.00 (# 106:20 Unique 3.83, 5.36 A) &rst ixpk= 106, nxpk= 20, iat= -1, 765, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 779, 780, 781, 783, 784, 785, &end # # 19 ARG HN 48 GLY HA1 5.00 (# 107:20 Unique 2.82, 3.29 A) &rst ixpk= 107, nxpk= 20, iat= 285, 766, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 49 LEU HN 48 GLY HA1 5.00 (# 108:20 Unique 2.70, 2.99 A) &rst ixpk= 108, nxpk= 20, iat= 770, 766, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HN 48 GLY HA1 3.50 (# 109:20 Unique 2.71, 2.84 A) &rst ixpk= 109, nxpk= 20, iat= 763, 766, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:112 48 GLY HA1 6.00 (# 112:20 Resolved postSane ) &rst ixpk= 112, nxpk= 20, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 743, 744, 68, 69, &end # # 0 AMB 20-2:114 48 GLY HA1 5.00 (# 114:20 NMR Lookup Data ) &rst ixpk= 114, nxpk= 20, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 800, 801, 800, 801, 777, 774, 775, 774, 775, &end # # 18 THR MG2 48 GLY HA1 3.50 (# 115:20 Unique 2.03, 2.68 A) &rst ixpk= 115, nxpk= 20, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 277, 278, 279, &end # # 49 LEU MDY 48 GLY HA1 5.00 (# 116:20 Unique 4.48, 5.77 A) &rst ixpk= 116, nxpk= 20, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 779, 780, 781, 783, 784, 785, &end # # 0 AMB 20-2:136 0 AMB 20-1:136 5.00 (# 136:20 NMR Lookup Data ) &rst ixpk= 136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 74, 78, 76, igr2= 51, 50, &end # # 4 ARG HA 0 AMB 20-1:138 5.00 (# 138:20 Single Ambig) &rst ixpk= 138, nxpk= 20, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 50, 51, &end # # 0 AMB 20-2:139 4 ARG HD- 3.50 (# 139:20 Resolved postSane ) &rst ixpk= 139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 44, 45, 44, 45, 44, 45, igr2= 50, 51, &end # # 0 AMB 20-2:140 4 ARG HD- 2.70 (# 140:20 Resolved postSane ) &rst ixpk= 140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 48, 47, igr2= 50, 51, &end # # 0 AMB 20-2:141 4 ARG HD- 5.00 (# 141:20 Resolved postSane ) &rst ixpk= 141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 94, 95, 96, 90, 91, 92, igr2= 50, 51, &end # # 0 AMB 20-2:153 43 LYS HE- 2.70 (# 153:20 Resolved postSane ) &rst ixpk= 153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 667, 673, 672, igr2= 675, 676, &end # # 0 AMB 20-2:154 43 LYS HE- 2.70 (# 154:20 Resolved postSane ) &rst ixpk= 154, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 370, 366, 670, igr2= 675, 676, &end # # 0 AMB 20-2:155 0 AMB 20-1:155 3.50 (# 155:20 NMR Lookup Data ) &rst ixpk= 155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 707, 708, 709, 711, 712, 713, 380, 381, 382, igr2= 676, 675, &end # # 13 LYS HN 0 AMB 20-1:156 5.00 (# 156:20 Single Ambig) &rst ixpk= 156, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 197, 198, &end # # 11 GLU HA 0 AMB 20-1:159 5.00 (# 159:20 Single Ambig) &rst ixpk= 159, nxpk= 20, iat= 161, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 198, 197, &end # # 0 AMB 20-2:160 0 AMB 20-1:160 3.50 (# 160:20 NMR Lookup Data ) &rst ixpk= 160, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 583, 186, 147, igr2= 594, 197, &end # # 0 AMB 20-2:161 0 AMB 20-1:161 5.00 (# 161:20 NMR Lookup Data ) &rst ixpk= 161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 188, 164, igr2= 197, 198, 595, &end # # 0 AMB 20-2:162 38 LYS HE- 3.50 (# 162:20 Resolved postSane ) &rst ixpk= 162, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 585, 586, 585, 586, 585, 586, igr2= 594, 595, &end # # 0 AMB 20-2:163 0 AMB 20-1:163 2.70 (# 163:20 NMR Lookup Data ) &rst ixpk= 163, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.29, r4= 4.79, igr1= 194, 195, 591, 592, igr2= 198, 197, 595, 594, &end # # 0 AMB 20-2:164 0 AMB 20-1:164 2.70 (# 164:20 Resolved postSane ) &rst ixpk= 164, nxpk= 20, iat= 588, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 595, 594, &end # # 13 LYS HG+ 0 AMB 20-1:165 3.50 (# 165:20 Single Ambig) &rst ixpk= 165, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 191, 192, igr2= 197, 198, &end # # 25 CYS HN 28 TYR HB3 6.00 (# 166:20 Unique 4.39, 4.51 A) &rst ixpk= 166, nxpk= 20, iat= 390, 432, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 TYR HN 28 TYR HB3 3.50 (# 167:20 Resolved postSane ) &rst ixpk= 167, nxpk= 20, iat= 427, 432, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 ASP HN 28 TYR HB3 6.00 (# 168:20 Resolved postSane ) &rst ixpk= 168, nxpk= 20, iat= 448, 432, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 TYR HD2 28 TYR HB3 3.50 (# 170:20 Unique 2.30, 2.35 A) &rst ixpk= 170, nxpk= 20, iat= 444, 432, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 TYR HA 28 TYR HB3 3.50 (# 171:20 Unique 3.03, 3.05 A) &rst ixpk= 171, nxpk= 20, iat= 429, 432, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HB+ 28 TYR HB3 3.50 (# 173:20 Unique 1.99, 2.37 A) &rst ixpk= 173, nxpk= 20, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 0 AMB 20-2:174 28 TYR HB3 2.70 (# 174:20 NMR Lookup Data ) &rst ixpk= 174, nxpk= 20, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 355, 354, 395, 394, &end # # 28 TYR HN 28 TYR HB2 3.50 (# 178:20 Resolved postSane ) &rst ixpk= 178, nxpk= 20, iat= 427, 431, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:179 0 AMB 20-1:179 5.00 (# 179:20 NMR Lookup Data ) &rst ixpk= 179, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 64, 448, igr2= 32, 33, 431, &end # # 0 AMB 20-2:180 28 TYR HB2 3.50 (# 180:20 Resolved postSane ) &rst ixpk= 180, nxpk= 20, iat= -1, 431, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 435, 444, &end # # 22 CYS HB+ 28 TYR HB2 5.00 (# 181:20 Unique 3.38, 3.67 A) &rst ixpk= 181, nxpk= 20, iat= -1, 431, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 0 AMB 20-2:182 3 ASP HB- 6.00 (# 182:20 Resolved postSane ) &rst ixpk= 182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 40, 28, igr2= 32, 33, &end # # 0 AMB 20-2:183 3 ASP HB+ 5.00 (# 183:20 Resolved postSane ) &rst ixpk= 183, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 40, 28, igr2= 32, 33, &end # # 3 ASP HA 3 ASP HB+ 3.50 (# 185:20 Unique 2.49, 2.80 A) &rst ixpk= 185, nxpk= 20, iat= 30, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 32, 33, &end # # 3 ASP HA 3 ASP HB- 3.50 (# 186:20 Unique 2.49, 2.80 A) &rst ixpk= 186, nxpk= 20, iat= 30, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 32, 33, &end # # 0 AMB 20-2:188 0 AMB 20-1:188 5.00 (# 188:20 Resolved postSane ) &rst ixpk= 188, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 817, 13, igr2= 730, 32, 33, 731, &end # # 27 ASP HA 27 ASP HB2 3.50 (# 189:20 Unique 2.47, 2.66 A) &rst ixpk= 189, nxpk= 20, iat= 417, 419, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 ASP HN 27 ASP HB2 3.50 (# 190:20 Unique 2.78, 2.87 A) &rst ixpk= 190, nxpk= 20, iat= 415, 419, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 TYR HN 7 TYR HB2 3.50 (# 191:20 Resolved postSane ) &rst ixpk= 191, nxpk= 20, iat= 100, 104, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 TYR HD1 7 TYR HB2 5.00 (# 192:20 Resolved postSane ) &rst ixpk= 192, nxpk= 20, iat= 108, 104, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:193 0 AMB 20-1:193 5.00 (# 193:20 NMR Lookup Data ) &rst ixpk= 193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 121, 415, igr2= 105, 420, &end # # 7 TYR HD1 7 TYR HB3 5.00 (# 194:20 Resolved postSane ) &rst ixpk= 194, nxpk= 20, iat= 108, 105, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 TYR HA 7 TYR HB2 3.50 (# 195:20 Unique 2.96, 3.03 A) &rst ixpk= 195, nxpk= 20, iat= 102, 104, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL HA 7 TYR HB2 6.00 (# 196:20 Unique 5.63, 5.98 A) &rst ixpk= 196, nxpk= 20, iat= 242, 104, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 7 TYR HA 7 TYR HB3 3.50 (# 197:20 Unique 2.42, 2.46 A) &rst ixpk= 197, nxpk= 20, iat= 102, 105, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:199 0 AMB 20-1:199 5.00 (# 199:20 NMR Lookup Data ) &rst ixpk= 199, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 324, 74, 78, igr2= 731, 32, 33, 730, &end # # 0 AMB 20-2:200 0 AMB 20-1:200 5.00 (# 200:20 NMR Lookup Data ) &rst ixpk= 200, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 326, 236, igr2= 32, 33, 731, 32, 33, &end # # 20 TRP HE1 0 AMB 20-1:201 5.00 (# 201:20 Single Ambig) &rst ixpk= 201, nxpk= 20, iat= 319, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 731, 730, &end # # 48 GLY HA1 0 AMB 20-1:202 5.00 (# 202:20 Resolved postSane ) &rst ixpk= 202, nxpk= 20, iat= 766, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr2= 730, 731, 32, 33, 32, 33, &end # # 0 AMB 20-2:203 0 AMB 20-1:203 2.70 (# 203:20 Resolved postSane ) &rst ixpk= 203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 277, 278, 279, 728, 727, igr2= 730, 731, &end # # 6 VAL MG1 3 ASP HB+ 3.50 (# 204:20 Unique 2.19, 3.44 A) &rst ixpk= 204, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 90, 91, 92, igr2= 32, 33, &end # # 46 LYS HG- 0 AMB 20-1:205 3.50 (# 205:20 Single Ambig) &rst ixpk= 205, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 724, 725, igr2= 730, 731, &end # # 46 LYS HG+ 0 AMB 20-1:206 5.00 (# 206:20 Single Ambig) &rst ixpk= 206, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 724, 725, igr2= 731, 730, &end # # 46 LYS HB3 0 AMB 20-1:207 6.00 (# 207:20 Single Ambig) &rst ixpk= 207, nxpk= 20, iat= 722, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 731, 730, &end # # 6 VAL MG1 3 ASP HB- 5.00 (# 208:20 Unique 2.19, 3.44 A) &rst ixpk= 208, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 90, 91, 92, igr2= 32, 33, &end # # 6 VAL HB 3 ASP HB- 3.50 (# 210:20 Unique 2.05, 2.90 A) &rst ixpk= 210, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 32, 33, &end # # 0 AMB 20-2:212 27 ASP HB2 5.00 (# 212:20 NMR Lookup Data ) &rst ixpk= 212, nxpk= 20, iat= -1, 419, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 407, 408, &end # # 0 AMB 20-2:213 27 ASP HB2 5.00 (# 213:20 Resolved postSane ) &rst ixpk= 213, nxpk= 20, iat= -1, 419, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 404, 405, 404, 405, &end # # 26 GLU HA 0 AMB 20-1:214 5.00 (# 214:20 Resolved postSane ) &rst ixpk= 214, nxpk= 20, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 420, 105, &end # # 16 VAL MG2 7 TYR HB2 3.50 (# 216:20 Unique 2.56, 3.42 A) &rst ixpk= 216, nxpk= 20, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 250, 251, 252, &end # # 16 VAL MG2 7 TYR HB3 3.50 (# 217:20 Unique 4.06, 4.57 A) &rst ixpk= 217, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 250, 251, 252, &end # # 6 VAL HB 3 ASP HB+ 5.00 (# 228:20 Unique 2.05, 2.90 A) &rst ixpk= 228, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 32, 33, &end # # 10 ASN HA 10 ASN HB+ 3.50 (# 232:20 Unique 2.48, 2.77 A) &rst ixpk= 232, nxpk= 20, iat= 147, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 149, 150, &end # # 10 ASN HN 10 ASN HB+ 3.50 (# 237:20 Unique 2.30, 2.52 A) &rst ixpk= 237, nxpk= 20, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 149, 150, &end # # 11 GLU HN 10 ASN HB+ 5.00 (# 238:20 Unique 3.06, 3.64 A) &rst ixpk= 238, nxpk= 20, iat= 159, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 149, 150, &end # # 0 AMB 20-2:239 0 AMB 20-1:239 3.50 (# 239:20 NMR Lookup Data ) &rst ixpk= 239, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 448, 154, 155, igr2= 149, 150, 149, 150, &end # # 10 ASN HD2- 10 ASN HB+ 3.50 (# 240:20 Unique 2.14, 3.34 A) &rst ixpk= 240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 154, 155, igr2= 149, 150, &end # # 0 AMB 20-2:241 10 ASN HB+ 6.00 (# 241:20 Resolved postSane ) &rst ixpk= 241, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 435, 444, igr2= 149, 150, &end # # 0 AMB 20-2:242 10 ASN HB+ 5.00 (# 242:20 Resolved postSane ) &rst ixpk= 242, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 437, 442, igr2= 149, 150, &end # # 0 AMB 20-2:243 10 ASN HB+ 5.00 (# 243:20 Resolved postSane ) &rst ixpk= 243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 473, 474, 475, 495, 496, 497, igr2= 149, 150, &end # # 34 CYS HN 0 AMB 20-1:245 3.50 (# 245:20 Single Ambig) &rst ixpk= 245, nxpk= 20, iat= 522, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 512, 513, 512, 513, &end # # 0 AMB 20-2:246 0 AMB 20-1:246 5.00 (# 246:20 Resolved postSane ) &rst ixpk= 246, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.76, r4= 8.26, igr1= 532, 489, igr2= 557, 512, 513, 512, 513, 512, 513, &end # # 33 ASN HN 0 AMB 20-1:247 2.70 (# 247:20 Single Ambig) &rst ixpk= 247, nxpk= 20, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr2= 512, 513, 512, 513, &end # # 36 ASN HN 36 ASN HB2 3.50 (# 248:20 Unique 2.11, 2.16 A) &rst ixpk= 248, nxpk= 20, iat= 553, 557, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 ASN HD2- 0 AMB 20-1:249 3.50 (# 249:20 Single Ambig) &rst ixpk= 249, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 517, 518, igr2= 512, 513, 512, 513, &end # # 0 AMB 20-2:250 0 AMB 20-1:250 5.00 (# 250:20 NMR Lookup Data ) &rst ixpk= 250, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.31, r4= 8.81, igr1= 524, 273, 491, igr2= 512, 513, 512, 513, 68, 69, 557, &end # # 0 AMB 20-2:251 0 AMB 20-1:251 6.00 (# 251:20 NMR Lookup Data ) &rst ixpk= 251, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1= 766, 484, 42, igr2= 68, 69, 512, 513, 512, 513, &end # # 0 AMB 20-2:253 0 AMB 20-1:253 5.00 (# 253:20 NMR Lookup Data ) &rst ixpk= 253, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 260, 261, 493, igr2= 68, 69, 512, 513, 512, 513, &end # # 0 AMB 20-2:254 5 PHE HB- 5.00 (# 254:20 Resolved postSane ) &rst ixpk= 254, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 774, 775, 774, 775, 777, igr2= 68, 69, &end # # 32 ILE MG2 0 AMB 20-1:255 3.50 (# 255:20 Single Ambig) &rst ixpk= 255, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 495, 496, 497, igr2= 557, 512, 513, 512, 513, &end # # 35 TYR HN 36 ASN HB3 6.00 (# 256:20 Unique 5.61, 5.94 A) &rst ixpk= 256, nxpk= 20, iat= 532, 558, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 ASN HN 36 ASN HB3 3.50 (# 257:20 Unique 3.08, 3.34 A) &rst ixpk= 257, nxpk= 20, iat= 553, 558, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HD2- 36 ASN HB3 3.50 (# 258:20 Unique 3.43, 3.83 A) &rst ixpk= 258, nxpk= 20, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 562, 563, &end # # 33 ASN HA 36 ASN HB3 3.50 (# 259:20 Unique 3.09, 3.46 A) &rst ixpk= 259, nxpk= 20, iat= 510, 558, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HA 36 ASN HB3 3.50 (# 260:20 Resolved postSane ) &rst ixpk= 260, nxpk= 20, iat= 555, 558, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 37 THR MG2 36 ASN HB3 3.50 (# 263:20 Unique 3.05, 4.34 A) &rst ixpk= 263, nxpk= 20, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 573, 574, 575, &end # # 32 ILE MG2 36 ASN HB3 6.00 (# 264:20 Unique 4.80, 6.00 A) &rst ixpk= 264, nxpk= 20, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 495, 496, 497, &end # # 36 ASN HA 36 ASN HB2 3.50 (# 265:20 Resolved postSane ) &rst ixpk= 265, nxpk= 20, iat= 555, 557, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 THR HN 8 THR HB 5.00 (# 266:20 Unique 3.43, 3.50 A) &rst ixpk= 266, nxpk= 20, iat= 121, 125, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HN 8 THR HB 3.50 (# 267:20 Unique 3.28, 3.38 A) &rst ixpk= 267, nxpk= 20, iat= 135, 125, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HN 8 THR HB 6.00 (# 268:20 Unique 4.65, 4.88 A) &rst ixpk= 268, nxpk= 20, iat= 184, 125, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 15 HIS HA 8 THR HB 5.00 (# 269:20 Unique 4.29, 4.77 A) &rst ixpk= 269, nxpk= 20, iat= 225, 125, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:270 8 THR HB 5.00 (# 270:20 Resolved postSane ) &rst ixpk= 270, nxpk= 20, iat= -1, 125, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 186, 147, &end # # 8 THR MG2 8 THR HB 2.70 (# 271:20 Unique 2.35, 2.63 A) &rst ixpk= 271, nxpk= 20, iat= -1, 125, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 127, 128, 129, &end # # 38 LYS HN 37 THR HB 5.00 (# 282:20 Unique 3.04, 3.60 A) &rst ixpk= 282, nxpk= 20, iat= 581, 571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 THR HN 37 THR HB 5.00 (# 283:20 Unique 3.53, 3.55 A) &rst ixpk= 283, nxpk= 20, iat= 567, 571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 LYS HG- 37 THR HB 5.00 (# 286:20 Unique 3.88, 4.02 A) &rst ixpk= 286, nxpk= 20, iat= -1, 571, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 588, 589, &end # # 37 THR MG2 37 THR HB 2.70 (# 287:20 Unique 2.42, 2.67 A) &rst ixpk= 287, nxpk= 20, iat= -1, 571, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 573, 574, 575, &end # # 0 AMB 20-2:288 37 THR HB 6.00 (# 288:20 Resolved postSane ) &rst ixpk= 288, nxpk= 20, iat= -1, 571, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 594, 595, &end # # 0 AMB 20-2:289 37 THR HB 6.00 (# 289:20 Resolved postSane ) &rst ixpk= 289, nxpk= 20, iat= -1, 571, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 585, 586, 585, 586, &end # # 19 ARG HN 18 THR HB 5.00 (# 294:20 Unique 3.79, 4.03 A) &rst ixpk= 294, nxpk= 20, iat= 285, 275, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 THR HN 18 THR HB 3.50 (# 295:20 Resolved postSane ) &rst ixpk= 295, nxpk= 20, iat= 271, 275, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 17 GLU HG1 18 THR HB 5.00 (# 297:20 Resolved postSane ) &rst ixpk= 297, nxpk= 20, iat= 264, 275, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 THR MG2 18 THR HB 2.70 (# 298:20 Resolved postSane ) &rst ixpk= 298, nxpk= 20, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 277, 278, 279, &end # # 32 ILE HG1- 18 THR HB 5.00 (# 299:20 Unique 2.20, 2.86 A) &rst ixpk= 299, nxpk= 20, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 499, 500, &end # # 32 ILE HG1+ 18 THR HB 5.00 (# 300:20 Unique 2.20, 2.86 A) &rst ixpk= 300, nxpk= 20, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 499, 500, &end # # 41 THR MG2 41 THR HB 2.70 (# 301:20 Unique 2.33, 2.65 A) &rst ixpk= 301, nxpk= 20, iat= -1, 635, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 637, 638, 639, &end # # 0 AMB 20-2:303 41 THR HB 5.00 (# 303:20 NMR Lookup Data ) &rst ixpk= 303, nxpk= 20, iat= -1, 635, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 542, &end # # 43 LYS HN 42 HIS HB2 5.00 (# 304:20 Unique 3.41, 3.51 A) &rst ixpk= 304, nxpk= 20, iat= 662, 649, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 HIS HD2 42 HIS HB2 3.50 (# 305:20 Unique 2.59, 2.72 A) &rst ixpk= 305, nxpk= 20, iat= 627, 649, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HN 42 HIS HB2 3.50 (# 306:20 Unique 2.35, 2.42 A) &rst ixpk= 306, nxpk= 20, iat= 645, 649, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 VAL HB 42 HIS HB2 5.00 (# 309:20 Unique 3.94, 4.08 A) &rst ixpk= 309, nxpk= 20, iat= 378, 649, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 24 VAL MG1 42 HIS HB2 3.50 (# 310:20 Unique 2.17, 2.77 A) &rst ixpk= 310, nxpk= 20, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 380, 381, 382, &end # # 24 VAL MG2 42 HIS HB2 6.00 (# 311:20 Unique 3.42, 4.25 A) &rst ixpk= 311, nxpk= 20, iat= -1, 649, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 384, 385, 386, &end # # 24 VAL HN 42 HIS HB3 5.00 (# 312:20 Unique 4.49, 4.54 A) &rst ixpk= 312, nxpk= 20, iat= 374, 650, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HN 42 HIS HB3 3.50 (# 313:20 Unique 2.23, 2.38 A) &rst ixpk= 313, nxpk= 20, iat= 662, 650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HD2 42 HIS HB3 5.00 (# 315:20 Unique 3.10, 3.18 A) &rst ixpk= 315, nxpk= 20, iat= 658, 650, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 HIS HN 42 HIS HB3 3.50 (# 316:20 Unique 3.53, 3.56 A) &rst ixpk= 316, nxpk= 20, iat= 645, 650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 LYS HB2 42 HIS HB3 5.00 (# 319:20 Unique 4.67, 4.90 A) &rst ixpk= 319, nxpk= 20, iat= 666, 650, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HB3 42 HIS HB3 6.00 (# 320:20 Unique 4.50, 4.64 A) &rst ixpk= 320, nxpk= 20, iat= 667, 650, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL HB 42 HIS HB3 3.50 (# 321:20 Unique 2.92, 2.97 A) &rst ixpk= 321, nxpk= 20, iat= 378, 650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 VAL MG1 42 HIS HB3 3.50 (# 322:20 Unique 2.04, 2.65 A) &rst ixpk= 322, nxpk= 20, iat= -1, 650, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 380, 381, 382, &end # # 24 VAL MG2 42 HIS HB3 5.00 (# 323:20 Unique 2.04, 2.85 A) &rst ixpk= 323, nxpk= 20, iat= -1, 650, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 384, 385, 386, &end # # 0 AMB 20-2:324 44 MET HG2 5.00 (# 324:20 NMR Lookup Data ) &rst ixpk= 324, nxpk= 20, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 701, 684, &end # # 23 THR HN 44 MET HG2 5.00 (# 325:20 Resolved postSane ) &rst ixpk= 325, nxpk= 20, iat= 360, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 HIS HD2 44 MET HG2 5.00 (# 326:20 Unique 4.60, 4.80 A) &rst ixpk= 326, nxpk= 20, iat= 627, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:327 44 MET HG2 5.00 (# 327:20 Resolved postSane ) &rst ixpk= 327, nxpk= 20, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 542, &end # # 44 MET HA 44 MET HG2 3.50 (# 328:20 Unique 2.47, 2.54 A) &rst ixpk= 328, nxpk= 20, iat= 686, 691, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 TRP HA 44 MET HG2 5.00 (# 329:20 Unique 5.03, 5.06 A) &rst ixpk= 329, nxpk= 20, iat= 311, 691, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HA 44 MET HG2 3.50 (# 330:20 Unique 2.03, 2.07 A) &rst ixpk= 330, nxpk= 20, iat= 352, 691, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:331 44 MET HG2 5.00 (# 331:20 Resolved postSane ) &rst ixpk= 331, nxpk= 20, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 355, 354, 314, &end # # 44 MET ME 44 MET HG2 3.50 (# 333:20 Unique 2.23, 2.73 A) &rst ixpk= 333, nxpk= 20, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 695, 696, 697, &end # # 0 AMB 20-2:334 44 MET HG2 5.00 (# 334:20 NMR Lookup Data ) &rst ixpk= 334, nxpk= 20, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 366, 370, 467, &end # # 0 AMB 20-2:335 44 MET HG2 6.00 (# 335:20 Resolved postSane ) &rst ixpk= 335, nxpk= 20, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 721, 378, &end # # 20 TRP HE1 32 ILE HA 5.00 (# 338:20 Unique 2.10, 2.22 A) &rst ixpk= 338, nxpk= 20, iat= 319, 491, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:339 32 ILE HA 3.50 (# 339:20 Resolved postSane ) &rst ixpk= 339, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 489, 532, &end # # 33 ASN HN 32 ILE HA 5.00 (# 340:20 Unique 3.55, 3.60 A) &rst ixpk= 340, nxpk= 20, iat= 508, 491, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 ASN HN 32 ILE HA 6.00 (# 341:20 Unique 3.71, 3.80 A) &rst ixpk= 341, nxpk= 20, iat= 553, 491, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:342 32 ILE HA 6.00 (# 342:20 Resolved postSane ) &rst ixpk= 342, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 562, 563, 322, &end # # 20 TRP HD1 32 ILE HA 3.50 (# 344:20 Unique 2.09, 2.13 A) &rst ixpk= 344, nxpk= 20, iat= 317, 491, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:346 32 ILE HA 5.00 (# 346:20 NMR Lookup Data ) &rst ixpk= 346, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 287, 481, &end # # 0 AMB 20-2:347 32 ILE HA 5.00 (# 347:20 NMR Lookup Data ) &rst ixpk= 347, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 557, 483, 512, 513, 512, 513, &end # # 0 AMB 20-2:348 32 ILE HA 2.70 (# 348:20 NMR Lookup Data ) &rst ixpk= 348, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 537, 536, &end # # 32 ILE HB 32 ILE HA 3.50 (# 349:20 Unique 2.93, 2.96 A) &rst ixpk= 349, nxpk= 20, iat= 493, 491, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ILE HG1+ 32 ILE HA 3.50 (# 350:20 Unique 3.35, 3.66 A) &rst ixpk= 350, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 499, 500, &end # # 32 ILE HG1- 32 ILE HA 3.50 (# 351:20 Unique 3.35, 3.66 A) &rst ixpk= 351, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 499, 500, &end # # 32 ILE MG2 32 ILE HA 2.70 (# 352:20 Unique 2.39, 3.04 A) &rst ixpk= 352, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 495, 496, 497, &end # # 32 ILE MD1 32 ILE HA 5.00 (# 353:20 Unique 2.47, 3.38 A) &rst ixpk= 353, nxpk= 20, iat= -1, 491, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 502, 503, 504, &end # # 34 CYS HN 34 CYS HA 3.50 (# 354:20 Unique 2.91, 2.93 A) &rst ixpk= 354, nxpk= 20, iat= 522, 524, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 TYR HN 34 CYS HA 5.00 (# 355:20 Unique 3.63, 3.66 A) &rst ixpk= 355, nxpk= 20, iat= 532, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 LYS HN 34 CYS HA 5.00 (# 356:20 Unique 3.17, 3.57 A) &rst ixpk= 356, nxpk= 20, iat= 581, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:357 34 CYS HA 6.00 (# 357:20 NMR Lookup Data ) &rst ixpk= 357, nxpk= 20, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 553, 603, &end # # 37 THR HN 34 CYS HA 5.00 (# 358:20 Unique 3.05, 3.23 A) &rst ixpk= 358, nxpk= 20, iat= 567, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HB2 34 CYS HA 3.50 (# 360:20 Unique 2.97, 2.99 A) &rst ixpk= 360, nxpk= 20, iat= 527, 524, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 CYS HB3 34 CYS HA 2.70 (# 361:20 Unique 2.53, 2.55 A) &rst ixpk= 361, nxpk= 20, iat= 526, 524, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:362 34 CYS HA 6.00 (# 362:20 NMR Lookup Data ) &rst ixpk= 362, nxpk= 20, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 163, 167, 166, &end # # 11 GLU HB3 34 CYS HA 5.00 (# 363:20 Unique 5.97, 6.04 A) &rst ixpk= 363, nxpk= 20, iat= 164, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:364 34 CYS HA 5.00 (# 364:20 Resolved postSane ) &rst ixpk= 364, nxpk= 20, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 585, 586, 585, 586, 465, &end # # 0 AMB 20-2:365 34 CYS HA 5.00 (# 365:20 NMR Lookup Data ) &rst ixpk= 365, nxpk= 20, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 591, 592, &end # # 0 AMB 20-2:366 34 CYS HA 5.00 (# 366:20 Resolved postSane ) &rst ixpk= 366, nxpk= 20, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 588, 589, &end # # 37 THR MG2 34 CYS HA 5.00 (# 367:20 Unique 4.04, 4.83 A) &rst ixpk= 367, nxpk= 20, iat= -1, 524, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 573, 574, 575, &end # # 37 THR HB 34 CYS HA 5.00 (# 368:20 Resolved postSane ) &rst ixpk= 368, nxpk= 20, iat= 571, 524, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HN 31 CYS HB2 3.50 (# 369:20 Unique 2.73, 2.76 A) &rst ixpk= 369, nxpk= 20, iat= 479, 484, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ILE HN 31 CYS HB2 3.50 (# 370:20 Unique 3.89, 3.94 A) &rst ixpk= 370, nxpk= 20, iat= 489, 484, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 ASN HN 31 CYS HB2 5.00 (# 371:20 Unique 4.72, 5.00 A) &rst ixpk= 371, nxpk= 20, iat= 508, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HA 31 CYS HB2 3.50 (# 372:20 Unique 2.14, 2.24 A) &rst ixpk= 372, nxpk= 20, iat= 481, 484, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HB2 31 CYS HB2 5.00 (# 374:20 Unique 2.09, 2.13 A) &rst ixpk= 374, nxpk= 20, iat= 140, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ILE HB 31 CYS HB2 5.00 (# 375:20 Unique 6.09, 6.18 A) &rst ixpk= 375, nxpk= 20, iat= 493, 484, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:376 31 CYS HB2 6.00 (# 376:20 NMR Lookup Data ) &rst ixpk= 376, nxpk= 20, iat= -1, 484, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 289, 290, 289, 290, 499, 500, &end # # 30 LEU MDY 31 CYS HB2 6.00 (# 377:20 Unique 5.84, 6.81 A) &rst ixpk= 377, nxpk= 20, iat= -1, 484, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 469, 470, 471, 473, 474, 475, &end # # 16 VAL MG1 31 CYS HB2 3.50 (# 378:20 Unique 2.10, 2.61 A) &rst ixpk= 378, nxpk= 20, iat= -1, 484, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 16 VAL MG2 31 CYS HB2 5.00 (# 379:20 Unique 2.25, 3.35 A) &rst ixpk= 379, nxpk= 20, iat= -1, 484, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 24 VAL MG2 24 VAL HA 2.70 (# 380:20 Unique 2.35, 3.10 A) &rst ixpk= 380, nxpk= 20, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 384, 385, 386, &end # # 24 VAL MG1 24 VAL HA 3.50 (# 381:20 Unique 3.63, 3.95 A) &rst ixpk= 381, nxpk= 20, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 380, 381, 382, &end # # 31 CYS HN 9 CYS HB3 5.00 (# 383:20 Unique 3.53, 3.58 A) &rst ixpk= 383, nxpk= 20, iat= 479, 139, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:384 9 CYS HB3 2.70 (# 384:20 Resolved postSane ) &rst ixpk= 384, nxpk= 20, iat= -1, 139, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 135, 174, &end # # 14 HIS HN 9 CYS HB3 3.50 (# 385:20 Unique 2.87, 3.30 A) &rst ixpk= 385, nxpk= 20, iat= 206, 139, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HN 9 CYS HB3 3.50 (# 386:20 Unique 3.48, 3.52 A) &rst ixpk= 386, nxpk= 20, iat= 184, 139, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:387 9 CYS HB3 5.00 (# 387:20 Resolved postSane ) &rst ixpk= 387, nxpk= 20, iat= -1, 139, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 123, 481, &end # # 9 CYS HA 9 CYS HB3 3.50 (# 388:20 Unique 3.02, 3.03 A) &rst ixpk= 388, nxpk= 20, iat= 137, 139, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL MG1 9 CYS HB3 3.50 (# 390:20 Unique 2.36, 3.32 A) &rst ixpk= 390, nxpk= 20, iat= -1, 139, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 16 VAL MG2 9 CYS HB3 6.00 (# 391:20 Unique 3.89, 4.69 A) &rst ixpk= 391, nxpk= 20, iat= -1, 139, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 250, 251, 252, &end # # 24 VAL HN 23 THR HA 3.50 (# 397:20 Unique 3.29, 3.31 A) &rst ixpk= 397, nxpk= 20, iat= 374, 362, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 THR HN 23 THR HA 3.50 (# 398:20 Unique 2.95, 2.96 A) &rst ixpk= 398, nxpk= 20, iat= 360, 362, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HD2 23 THR HA 5.00 (# 399:20 Unique 4.01, 4.06 A) &rst ixpk= 399, nxpk= 20, iat= 346, 362, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HA 23 THR HA 5.00 (# 400:20 Unique 4.87, 4.90 A) &rst ixpk= 400, nxpk= 20, iat= 686, 362, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:402 23 THR HA 2.70 (# 402:20 NMR Lookup Data ) &rst ixpk= 402, nxpk= 20, iat= -1, 362, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 366, 370, &end # # 0 AMB 20-2:403 23 THR HA 3.50 (# 403:20 edited Resolved postSane ) &rst ixpk= 403, nxpk= 20, iat= -1, 362, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 711, 712, 713, 380, 381, 382, 707, 708, 709, &end # # 38 LYS HN 37 THR HA 3.50 (# 404:20 Unique 3.47, 3.50 A) &rst ixpk= 404, nxpk= 20, iat= 581, 569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:405 37 THR HA 5.00 (# 405:20 Resolved postSane ) &rst ixpk= 405, nxpk= 20, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 603, 553, &end # # 37 THR HN 37 THR HA 3.50 (# 406:20 Unique 2.83, 2.88 A) &rst ixpk= 406, nxpk= 20, iat= 567, 569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:407 37 THR HA 5.00 (# 407:20 Resolved postSane ) &rst ixpk= 407, nxpk= 20, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 594, 557, 595, &end # # 36 ASN HB3 37 THR HA 5.00 (# 408:20 Unique 3.90, 4.09 A) &rst ixpk= 408, nxpk= 20, iat= 558, 569, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 HIS HN 41 THR HA 5.00 (# 413:20 Resolved postSane ) &rst ixpk= 413, nxpk= 20, iat= 614, 633, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 THR HN 41 THR HA 5.00 (# 414:20 Unique 2.22, 2.67 A) &rst ixpk= 414, nxpk= 20, iat= 631, 633, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:415 41 THR HA 3.50 (# 415:20 NMR Lookup Data ) &rst ixpk= 415, nxpk= 20, iat= -1, 633, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 542, 645, &end # # 41 THR MG2 41 THR HA 3.50 (# 417:20 Unique 2.33, 3.22 A) &rst ixpk= 417, nxpk= 20, iat= -1, 633, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 637, 638, 639, &end # # 40 HIS HN 0 AMB 20-1:418 5.00 (# 418:20 Single Ambig) &rst ixpk= 418, nxpk= 20, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 607, 608, 607, 608, &end # # 39 SER HN 0 AMB 20-1:419 6.00 (# 419:20 Resolved postSane ) &rst ixpk= 419, nxpk= 20, iat= 603, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 607, 608, 607, 608, 607, 608, &end # # 0 AMB 20-2:420 0 AMB 20-1:420 5.00 (# 420:20 NMR Lookup Data ) &rst ixpk= 420, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 583, 569, 555, igr2= 607, 608, 607, 608, 607, 608, 607, 608, &end # # 39 SER HA 0 AMB 20-1:421 2.70 (# 421:20 Single Ambig) &rst ixpk= 421, nxpk= 20, iat= 605, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr2= 607, 608, 607, 608, &end # # 0 AMB 20-2:423 34 CYS HB2 2.70 (# 423:20 Resolved postSane ) &rst ixpk= 423, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 522, 479, &end # # 35 TYR HN 34 CYS HB2 5.00 (# 424:20 Unique 2.76, 2.82 A) &rst ixpk= 424, nxpk= 20, iat= 532, 527, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HA 34 CYS HB2 6.00 (# 426:20 Unique 3.52, 3.62 A) &rst ixpk= 426, nxpk= 20, iat= 462, 527, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:428 34 CYS HB2 5.00 (# 428:20 NMR Lookup Data ) &rst ixpk= 428, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 163, 167, 166, &end # # 30 LEU HB3 34 CYS HB2 5.00 (# 429:20 Unique 2.84, 2.94 A) &rst ixpk= 429, nxpk= 20, iat= 465, 527, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:430 34 CYS HB2 6.00 (# 430:20 NMR Lookup Data ) &rst ixpk= 430, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 589, 588, 467, &end # # 30 LEU MDY 34 CYS HB2 5.00 (# 431:20 Unique 2.59, 3.78 A) &rst ixpk= 431, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 34 CYS HB2 6.00 (# 432:20 Resolved postSane ) &rst ixpk= 432, nxpk= 20, iat= -1, 527, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 469, 470, 471, 473, 474, 475, &end # # 15 HIS HN 0 AMB 20-1:433 5.00 (# 433:20 Single Ambig) &rst ixpk= 433, nxpk= 20, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 227, 228, 227, 228, &end # # 15 HIS HA 0 AMB 20-1:436 3.50 (# 436:20 Single Ambig) &rst ixpk= 436, nxpk= 20, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 227, 228, 227, 228, &end # # 0 AMB 20-2:437 0 AMB 20-1:437 5.00 (# 437:20 NMR Lookup Data ) &rst ixpk= 437, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.09, r4= 9.59, igr1= 90, 91, 92, 94, 95, 96, igr2= 227, 228, 227, 228, 227, 228, &end # # 30 LEU MDX 0 AMB 20-1:438 3.50 (# 438:20 Resolved postSane ) &rst ixpk= 438, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 469, 470, 471, 473, 474, 475, igr2= 618, 619, 618, 619, 210, 211, 210, 211, &end # # 44 MET ME 0 AMB 20-1:439 5.00 (# 439:20 Single Ambig) &rst ixpk= 439, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 695, 696, 697, igr2= 618, 619, 618, 619, &end # # 0 AMB 20-2:441 0 AMB 20-1:441 5.00 (# 441:20 NMR Lookup Data ) &rst ixpk= 441, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 208, 616, igr2= 210, 211, 210, 211, 618, 619, 618, 619, &end # # 0 AMB 20-2:442 0 AMB 20-1:442 6.00 (# 442:20 NMR Lookup Data ) &rst ixpk= 442, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 542, 645, igr2= 618, 619, 618, 619, 618, 619, &end # # 28 TYR HE2 0 AMB 20-1:443 5.00 (# 443:20 Single Ambig) &rst ixpk= 443, nxpk= 20, iat= 442, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 618, 619, 618, 619, &end # # 0 AMB 20-2:444 0 AMB 20-1:444 6.00 (# 444:20 Resolved postSane ) &rst ixpk= 444, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 627, 219, igr2= 618, 619, 618, 619, 210, 211, 210, 211, &end # # 40 HIS HN 0 AMB 20-1:445 5.00 (# 445:20 Resolved postSane ) &rst ixpk= 445, nxpk= 20, iat= 614, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr2= 618, 619, 618, 619, 210, 211, 210, 211, &end # # 47 TRP HN 47 TRP HB+ 3.50 (# 446:20 Unique 2.29, 2.98 A) &rst ixpk= 446, nxpk= 20, iat= 739, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 743, 744, &end # # 19 ARG HN 47 TRP HB+ 6.00 (# 447:20 Unique 3.38, 4.13 A) &rst ixpk= 447, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 743, 744, &end # # 47 TRP HE3 47 TRP HB+ 5.00 (# 448:20 Unique 3.32, 3.89 A) &rst ixpk= 448, nxpk= 20, iat= 758, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 743, 744, &end # # 47 TRP HA 47 TRP HB+ 3.50 (# 449:20 Unique 2.57, 2.83 A) &rst ixpk= 449, nxpk= 20, iat= 741, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 743, 744, &end # # 19 ARG HG- 47 TRP HB+ 5.00 (# 451:20 Unique 2.32, 3.10 A) &rst ixpk= 451, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 292, 293, igr2= 743, 744, &end # # 0 AMB 20-2:452 31 CYS HB3 3.50 (# 452:20 NMR Lookup Data ) &rst ixpk= 452, nxpk= 20, iat= -1, 483, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 479, 522, &end # # 32 ILE HN 31 CYS HB3 5.00 (# 453:20 Unique 2.90, 2.98 A) &rst ixpk= 453, nxpk= 20, iat= 489, 483, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 ASN HN 31 CYS HB3 6.00 (# 454:20 Unique 3.06, 3.41 A) &rst ixpk= 454, nxpk= 20, iat= 508, 483, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 31 CYS HA 31 CYS HB3 3.50 (# 455:20 Unique 2.40, 2.43 A) &rst ixpk= 455, nxpk= 20, iat= 481, 483, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HB3 31 CYS HB3 5.00 (# 457:20 Unique 5.06, 5.09 A) &rst ixpk= 457, nxpk= 20, iat= 139, 483, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HB 31 CYS HB3 5.00 (# 458:20 Unique 2.72, 3.01 A) &rst ixpk= 458, nxpk= 20, iat= 244, 483, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ILE HB 31 CYS HB3 6.00 (# 459:20 Unique 4.50, 4.65 A) &rst ixpk= 459, nxpk= 20, iat= 493, 483, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL MG1 31 CYS HB3 3.50 (# 460:20 Unique 2.80, 3.77 A) &rst ixpk= 460, nxpk= 20, iat= -1, 483, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 16 VAL MG2 31 CYS HB3 5.00 (# 461:20 Unique 3.67, 4.63 A) &rst ixpk= 461, nxpk= 20, iat= -1, 483, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 0 AMB 20-2:462 0 AMB 20-1:462 3.50 (# 462:20 Double Ambig) &rst ixpk= 462, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 749, 333, igr2= 337, 338, 337, 338, &end # # 21 HIS HA 21 HIS HB+ 5.00 (# 463:20 Unique 2.27, 2.67 A) &rst ixpk= 463, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 337, 338, &end # # 21 HIS HD2 21 HIS HB+ 5.00 (# 464:20 Unique 3.54, 3.70 A) &rst ixpk= 464, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 337, 338, &end # # 47 TRP HD1 21 HIS HB+ 6.00 (# 465:20 Unique 2.36, 2.47 A) &rst ixpk= 465, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 337, 338, &end # # 47 TRP HN 47 TRP HB- 3.50 (# 467:20 Unique 2.29, 2.98 A) &rst ixpk= 467, nxpk= 20, iat= 739, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 743, 744, &end # # 19 ARG HN 47 TRP HB- 5.00 (# 468:20 Unique 3.38, 4.13 A) &rst ixpk= 468, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 743, 744, &end # # 47 TRP HE3 47 TRP HB- 6.00 (# 469:20 Unique 3.32, 3.89 A) &rst ixpk= 469, nxpk= 20, iat= 758, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 743, 744, &end # # 47 TRP HD1 47 TRP HB- 5.00 (# 470:20 Resolved postSane ) &rst ixpk= 470, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 743, 744, &end # # 47 TRP HA 47 TRP HB- 3.50 (# 471:20 Unique 2.57, 2.83 A) &rst ixpk= 471, nxpk= 20, iat= 741, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 743, 744, &end # # 0 AMB 20-2:472 47 TRP HB- 5.00 (# 472:20 NMR Lookup Data ) &rst ixpk= 472, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 719, 766, igr2= 743, 744, &end # # 19 ARG HG- 47 TRP HB- 3.50 (# 475:20 Unique 2.32, 3.10 A) &rst ixpk= 475, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 292, 293, igr2= 743, 744, &end # # 19 ARG HG+ 47 TRP HB- 5.00 (# 476:20 Unique 2.90, 3.91 A) &rst ixpk= 476, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 292, 293, igr2= 743, 744, &end # # 31 CYS HN 9 CYS HB2 3.50 (# 478:20 Unique 2.11, 2.18 A) &rst ixpk= 478, nxpk= 20, iat= 479, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HN 9 CYS HB2 3.50 (# 479:20 Resolved postSane ) &rst ixpk= 479, nxpk= 20, iat= 135, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 HIS HN 9 CYS HB2 5.00 (# 480:20 Unique 4.53, 4.97 A) &rst ixpk= 480, nxpk= 20, iat= 206, 140, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 LYS HN 9 CYS HB2 5.00 (# 481:20 Unique 5.05, 5.07 A) &rst ixpk= 481, nxpk= 20, iat= 184, 140, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:482 0 AMB 20-1:482 5.00 (# 482:20 NMR Lookup Data ) &rst ixpk= 482, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 462, 542, igr2= 140, 313, &end # # 0 AMB 20-2:483 0 AMB 20-1:483 5.00 (# 483:20 NMR Lookup Data ) &rst ixpk= 483, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 481, 287, 123, igr2= 140, 313, &end # # 9 CYS HA 9 CYS HB2 3.50 (# 484:20 Unique 2.36, 2.37 A) &rst ixpk= 484, nxpk= 20, iat= 137, 140, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB2 9 CYS HB2 5.00 (# 485:20 Unique 2.09, 2.13 A) &rst ixpk= 485, nxpk= 20, iat= 484, 140, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:487 20 TRP HB2 5.00 (# 487:20 NMR Lookup Data ) &rst ixpk= 487, nxpk= 20, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 244, 688, 689, 688, 689, 163, &end # # 44 MET ME 20 TRP HB2 6.00 (# 488:20 Unique 2.34, 2.89 A) &rst ixpk= 488, nxpk= 20, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 695, 696, 697, &end # # 16 VAL MG2 9 CYS HB2 5.00 (# 489:20 Unique 2.63, 3.70 A) &rst ixpk= 489, nxpk= 20, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 16 VAL MG1 9 CYS HB2 3.50 (# 490:20 Unique 2.00, 3.01 A) &rst ixpk= 490, nxpk= 20, iat= -1, 140, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 30 LEU HB2 20 TRP HB2 5.00 (# 491:20 Unique 2.36, 2.48 A) &rst ixpk= 491, nxpk= 20, iat= 464, 313, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:492 21 HIS HB- 3.50 (# 492:20 NMR Lookup Data ) &rst ixpk= 492, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 749, 333, igr2= 337, 338, &end # # 0 AMB 20-2:493 0 AMB 20-1:493 6.00 (# 493:20 Resolved postSane ) &rst ixpk= 493, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 350, 159, 342, igr2= 337, 338, 179, 178, &end # # 12 CYS HN 12 CYS HB- 3.50 (# 494:20 Unique 2.58, 3.19 A) &rst ixpk= 494, nxpk= 20, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 179, 178, &end # # 14 HIS HD2 12 CYS HB- 6.00 (# 495:20 Unique 2.26, 3.67 A) &rst ixpk= 495, nxpk= 20, iat= 219, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 179, 178, &end # # 47 TRP HD1 21 HIS HB- 6.00 (# 496:20 Unique 2.36, 2.47 A) &rst ixpk= 496, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 337, 338, &end # # 21 HIS HD2 21 HIS HB- 5.00 (# 497:20 Unique 3.54, 3.70 A) &rst ixpk= 497, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 337, 338, &end # # 21 HIS HA 21 HIS HB- 3.50 (# 498:20 Unique 2.27, 2.67 A) &rst ixpk= 498, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 337, 338, &end # # 19 ARG HG+ 21 HIS HB- 5.00 (# 501:20 Unique 2.80, 3.53 A) &rst ixpk= 501, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 292, 293, igr2= 337, 338, &end # # 45 VAL MG2 21 HIS HB- 5.00 (# 502:20 Unique 2.08, 3.83 A) &rst ixpk= 502, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 711, 712, 713, igr2= 337, 338, &end # # 0 AMB 20-2:504 20 TRP HB3 3.50 (# 504:20 Single Ambig) &rst ixpk= 504, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 309, 460, &end # # 0 AMB 20-2:506 20 TRP HB3 5.00 (# 506:20 Single Ambig) &rst ixpk= 506, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 317, 540, 549, &end # # 0 AMB 20-2:507 20 TRP HB3 6.00 (# 507:20 Resolved postSane ) &rst ixpk= 507, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 547, 542, &end # # 0 AMB 20-2:508 20 TRP HB3 3.50 (# 508:20 Resolved postSane ) &rst ixpk= 508, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 688, 689, 688, 689, &end # # 44 MET ME 20 TRP HB3 5.00 (# 509:20 Unique 1.98, 2.84 A) &rst ixpk= 509, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 695, 696, 697, &end # # 30 LEU HB2 20 TRP HB3 5.00 (# 510:20 Resolved postSane ) &rst ixpk= 510, nxpk= 20, iat= 464, 314, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:511 20 TRP HB3 6.00 (# 511:20 Resolved postSane ) &rst ixpk= 511, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 721, 469, 470, 471, &end # # 25 CYS HN 25 CYS HB+ 3.50 (# 512:20 Unique 1.91, 2.45 A) &rst ixpk= 512, nxpk= 20, iat= 390, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 395, 394, &end # # 0 AMB 20-2:513 0 AMB 20-1:513 3.50 (# 513:20 NMR Lookup Data ) &rst ixpk= 513, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 427, 400, igr2= 395, 394, 395, 394, &end # # 0 AMB 20-2:514 25 CYS HB+ 5.00 (# 514:20 Resolved postSane ) &rst ixpk= 514, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 444, 435, igr2= 395, 394, &end # # 25 CYS HA 25 CYS HB+ 3.50 (# 515:20 Unique 2.54, 2.79 A) &rst ixpk= 515, nxpk= 20, iat= 392, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 395, 394, &end # # 0 AMB 20-2:516 0 AMB 20-1:516 5.00 (# 516:20 Resolved postSane ) &rst ixpk= 516, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 404, 405, 404, 405, igr2= 395, 394, 395, 394, &end # # 24 VAL HB 25 CYS HB+ 6.00 (# 517:20 Unique 4.53, 5.27 A) &rst ixpk= 517, nxpk= 20, iat= 378, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 395, 394, &end # # 0 AMB 20-2:519 34 CYS HB3 3.50 (# 519:20 Resolved postSane ) &rst ixpk= 519, nxpk= 20, iat= -1, 526, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 522, 479, &end # # 35 TYR HN 34 CYS HB3 5.00 (# 520:20 Unique 3.18, 3.31 A) &rst ixpk= 520, nxpk= 20, iat= 532, 526, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HA 34 CYS HB3 6.00 (# 521:20 Unique 3.97, 4.07 A) &rst ixpk= 521, nxpk= 20, iat= 462, 526, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:523 34 CYS HB3 3.50 (# 523:20 NMR Lookup Data ) &rst ixpk= 523, nxpk= 20, iat= -1, 526, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 163, 167, &end # # 11 GLU HB3 34 CYS HB3 3.50 (# 524:20 Unique 4.23, 4.36 A) &rst ixpk= 524, nxpk= 20, iat= 164, 526, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU HB3 34 CYS HB3 3.50 (# 525:20 Resolved postSane ) &rst ixpk= 525, nxpk= 20, iat= 465, 526, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:526 34 CYS HB3 5.00 (# 526:20 NMR Lookup Data ) &rst ixpk= 526, nxpk= 20, iat= -1, 526, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 591, 464, 592, &end # # 0 AMB 20-2:527 34 CYS HB3 5.00 (# 527:20 Resolved postSane ) &rst ixpk= 527, nxpk= 20, iat= -1, 526, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 589, 588, &end # # 30 LEU MDY 34 CYS HB3 3.50 (# 528:20 Unique 2.14, 2.97 A) &rst ixpk= 528, nxpk= 20, iat= -1, 526, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 34 CYS HB3 5.00 (# 529:20 Unique 2.81, 3.97 A) &rst ixpk= 529, nxpk= 20, iat= -1, 526, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 24 VAL HN 22 CYS HA 5.00 (# 534:20 Unique 3.55, 3.60 A) &rst ixpk= 534, nxpk= 20, iat= 374, 352, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HN 22 CYS HA 3.50 (# 537:20 Unique 2.82, 2.85 A) &rst ixpk= 537, nxpk= 20, iat= 350, 352, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 THR HN 22 CYS HA 2.70 (# 538:20 Unique 2.07, 2.09 A) &rst ixpk= 538, nxpk= 20, iat= 360, 352, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:539 22 CYS HA 6.00 (# 539:20 NMR Lookup Data ) &rst ixpk= 539, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 346, 444, &end # # 44 MET HA 22 CYS HA 2.70 (# 540:20 Preassigned 2.25, 2.27 A) &rst ixpk= 540, nxpk= 20, iat= 686, 352, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:541 22 CYS HA 2.70 (# 541:20 Resolved postSane ) &rst ixpk= 541, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 691, 355, 354, &end # # 22 CYS HB- 22 CYS HA 3.50 (# 542:20 Unique 2.84, 2.91 A) &rst ixpk= 542, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 0 AMB 20-2:543 22 CYS HA 5.00 (# 543:20 Resolved postSane ) &rst ixpk= 543, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 395, 394, 432, &end # # 44 MET HG1 22 CYS HA 2.70 (# 544:20 Unique 2.40, 2.44 A) &rst ixpk= 544, nxpk= 20, iat= 692, 352, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 44 MET ME 22 CYS HA 3.50 (# 545:20 Unique 3.77, 4.47 A) &rst ixpk= 545, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 695, 696, 697, &end # # 0 AMB 20-2:546 22 CYS HA 3.50 (# 546:20 NMR Lookup Data ) &rst ixpk= 546, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 366, 370, &end # # 24 VAL MG1 22 CYS HA 5.00 (# 547:20 Unique 2.43, 3.08 A) &rst ixpk= 547, nxpk= 20, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 380, 381, 382, &end # # 19 ARG HN 18 THR HA 5.00 (# 548:20 Unique 2.05, 2.20 A) &rst ixpk= 548, nxpk= 20, iat= 285, 273, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 THR MG2 18 THR HA 5.00 (# 549:20 Unique 2.50, 3.19 A) &rst ixpk= 549, nxpk= 20, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 277, 278, 279, &end # # 24 VAL HN 25 CYS HA 6.00 (# 550:20 Unique 5.34, 5.36 A) &rst ixpk= 550, nxpk= 20, iat= 374, 392, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 25 CYS HN 25 CYS HA 3.50 (# 551:20 Unique 2.80, 2.82 A) &rst ixpk= 551, nxpk= 20, iat= 390, 392, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 GLU HN 25 CYS HA 2.70 (# 552:20 Unique 2.22, 2.69 A) &rst ixpk= 552, nxpk= 20, iat= 400, 392, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 22 CYS HB+ 25 CYS HA 5.00 (# 554:20 Unique 4.05, 4.86 A) &rst ixpk= 554, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 25 CYS HB+ 25 CYS HA 3.50 (# 555:20 Unique 2.54, 2.79 A) &rst ixpk= 555, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 395, 394, &end # # 25 CYS HB- 25 CYS HA 2.70 (# 556:20 Unique 2.54, 2.79 A) &rst ixpk= 556, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 395, 394, &end # # 0 AMB 20-2:557 25 CYS HA 5.00 (# 557:20 Resolved postSane ) &rst ixpk= 557, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 408, 407, &end # # 0 AMB 20-2:558 25 CYS HA 5.00 (# 558:20 Resolved postSane ) &rst ixpk= 558, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 404, 405, 404, 405, &end # # 24 VAL HB 25 CYS HA 6.00 (# 559:20 Unique 5.21, 5.26 A) &rst ixpk= 559, nxpk= 20, iat= 378, 392, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL MG1 25 CYS HA 5.00 (# 560:20 Unique 3.69, 4.56 A) &rst ixpk= 560, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 380, 381, 382, &end # # 24 VAL MG2 25 CYS HA 3.50 (# 561:20 Unique 3.15, 4.15 A) &rst ixpk= 561, nxpk= 20, iat= -1, 392, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 384, 385, 386, &end # # 0 AMB 20-2:562 35 TYR HA 5.00 (# 562:20 Resolved postSane ) &rst ixpk= 562, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 522, 479, &end # # 35 TYR HN 35 TYR HA 3.50 (# 563:20 Unique 2.76, 2.77 A) &rst ixpk= 563, nxpk= 20, iat= 532, 534, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LYS HN 35 TYR HA 6.00 (# 564:20 Unique 3.51, 3.81 A) &rst ixpk= 564, nxpk= 20, iat= 581, 534, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:565 35 TYR HA 3.50 (# 565:20 Resolved postSane ) &rst ixpk= 565, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 603, 553, &end # # 35 TYR HD1 35 TYR HA 3.50 (# 567:20 Unique 2.19, 2.27 A) &rst ixpk= 567, nxpk= 20, iat= 540, 534, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:568 35 TYR HA 5.00 (# 568:20 NMR Lookup Data ) &rst ixpk= 568, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 542, 462, 547, &end # # 0 AMB 20-2:569 35 TYR HA 5.00 (# 569:20 NMR Lookup Data ) &rst ixpk= 569, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 527, 557, 594, &end # # 35 TYR HB2 35 TYR HA 2.70 (# 570:20 Resolved postSane ) &rst ixpk= 570, nxpk= 20, iat= 536, 534, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:571 35 TYR HA 3.50 (# 571:20 Resolved postSane ) &rst ixpk= 571, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 585, 586, 585, 586, &end # # 0 AMB 20-2:572 35 TYR HA 5.00 (# 572:20 NMR Lookup Data ) &rst ixpk= 572, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 589, 588, 467, &end # # 30 LEU MDY 35 TYR HA 5.00 (# 573:20 Unique 4.38, 4.83 A) &rst ixpk= 573, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 35 TYR HA 2.70 (# 574:20 Unique 2.03, 2.54 A) &rst ixpk= 574, nxpk= 20, iat= -1, 534, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 469, 470, 471, 473, 474, 475, &end # # 28 TYR HB2 25 CYS HA 5.00 (# 575:20 Unique 4.79, 4.89 A) &rst ixpk= 575, nxpk= 20, iat= 431, 392, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 24 VAL HN 22 CYS HB- 6.00 (# 579:20 Unique 3.85, 4.65 A) &rst ixpk= 579, nxpk= 20, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 25 CYS HN 22 CYS HB- 5.00 (# 580:20 Unique 2.10, 3.07 A) &rst ixpk= 580, nxpk= 20, iat= 390, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 0 AMB 20-2:581 22 CYS HB- 3.50 (# 581:20 Resolved postSane ) &rst ixpk= 581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 350, 427, igr2= 355, 354, &end # # 23 THR HN 22 CYS HB- 6.00 (# 582:20 Unique 3.62, 4.06 A) &rst ixpk= 582, nxpk= 20, iat= 360, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 0 AMB 20-2:583 22 CYS HB- 5.00 (# 583:20 Resolved postSane ) &rst ixpk= 583, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 444, 346, igr2= 355, 354, &end # # 28 TYR HE2 22 CYS HB- 6.00 (# 584:20 Unique 4.91, 6.10 A) &rst ixpk= 584, nxpk= 20, iat= 442, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 21 HIS HA 22 CYS HB- 5.00 (# 585:20 Unique 3.90, 4.63 A) &rst ixpk= 585, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 44 MET HA 22 CYS HB- 6.00 (# 586:20 Unique 4.95, 5.08 A) &rst ixpk= 586, nxpk= 20, iat= 686, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 22 CYS HA 22 CYS HB- 3.50 (# 588:20 Unique 2.84, 2.91 A) &rst ixpk= 588, nxpk= 20, iat= 352, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 355, 354, &end # # 0 AMB 20-2:590 22 CYS HB- 3.50 (# 590:20 NMR Lookup Data ) &rst ixpk= 590, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 432, 395, 394, igr2= 355, 354, &end # # 44 MET HG1 22 CYS HB- 5.00 (# 591:20 Unique 4.30, 4.67 A) &rst ixpk= 591, nxpk= 20, iat= 692, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 44 MET ME 22 CYS HB- 5.00 (# 592:20 Unique 2.90, 5.07 A) &rst ixpk= 592, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 695, 696, 697, igr2= 355, 354, &end # # 24 VAL HB 22 CYS HB- 6.00 (# 593:20 Unique 4.73, 5.50 A) &rst ixpk= 593, nxpk= 20, iat= 378, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 24 VAL HN 22 CYS HB+ 6.00 (# 594:20 Unique 3.85, 4.65 A) &rst ixpk= 594, nxpk= 20, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 25 CYS HN 22 CYS HB+ 5.00 (# 595:20 Unique 2.10, 3.07 A) &rst ixpk= 595, nxpk= 20, iat= 390, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 0 AMB 20-2:596 0 AMB 20-1:596 2.70 (# 596:20 Resolved postSane ) &rst ixpk= 596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 350, 427, igr2= 355, 354, 355, 354, &end # # 23 THR HN 22 CYS HB+ 6.00 (# 597:20 Unique 3.62, 4.06 A) &rst ixpk= 597, nxpk= 20, iat= 360, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 0 AMB 20-2:598 0 AMB 20-1:598 5.00 (# 598:20 Resolved postSane ) &rst ixpk= 598, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 444, 346, igr2= 355, 354, 355, 354, &end # # 21 HIS HA 22 CYS HB+ 6.00 (# 599:20 Unique 3.90, 4.63 A) &rst ixpk= 599, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 22 CYS HA 22 CYS HB+ 3.50 (# 600:20 Unique 2.84, 2.91 A) &rst ixpk= 600, nxpk= 20, iat= 352, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 355, 354, &end # # 25 CYS HA 22 CYS HB+ 6.00 (# 601:20 Resolved postSane ) &rst ixpk= 601, nxpk= 20, iat= 392, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 0 AMB 20-2:603 0 AMB 20-1:603 3.50 (# 603:20 NMR Lookup Data ) &rst ixpk= 603, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 432, 395, 394, igr2= 355, 354, 355, 354, &end # # 44 MET HG1 22 CYS HB+ 6.00 (# 604:20 Unique 4.30, 4.67 A) &rst ixpk= 604, nxpk= 20, iat= 692, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 355, 354, &end # # 44 MET ME 22 CYS HB+ 5.00 (# 605:20 Unique 2.90, 5.07 A) &rst ixpk= 605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 695, 696, 697, igr2= 355, 354, &end # # 0 AMB 20-2:606 22 CYS HB+ 6.00 (# 606:20 Resolved postSane ) &rst ixpk= 606, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 370, 366, igr2= 355, 354, &end # # 24 VAL HB 22 CYS HB+ 5.00 (# 607:20 Unique 4.73, 5.50 A) &rst ixpk= 607, nxpk= 20, iat= 378, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 7 TYR HN 6 VAL HA 2.70 (# 608:20 Unique 1.87, 1.95 A) &rst ixpk= 608, nxpk= 20, iat= 100, 86, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 6 VAL HN 6 VAL HA 3.50 (# 609:20 Unique 2.89, 2.92 A) &rst ixpk= 609, nxpk= 20, iat= 84, 86, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 TYR HD2 6 VAL HA 5.00 (# 610:20 Resolved postSane ) &rst ixpk= 610, nxpk= 20, iat= 117, 86, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:611 6 VAL HA 6.00 (# 611:20 NMR Lookup Data ) &rst ixpk= 611, nxpk= 20, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 115, 110, &end # # 7 TYR HA 6 VAL HA 5.00 (# 612:20 Resolved postSane ) &rst ixpk= 612, nxpk= 20, iat= 102, 86, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 PHE HB+ 6 VAL HA 6.00 (# 613:20 Resolved postSane ) &rst ixpk= 613, nxpk= 20, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 68, 69, &end # # 7 TYR HB2 6 VAL HA 5.00 (# 614:20 Unique 3.55, 3.73 A) &rst ixpk= 614, nxpk= 20, iat= 104, 86, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:615 6 VAL HA 6.00 (# 615:20 NMR Lookup Data ) &rst ixpk= 615, nxpk= 20, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 32, 33, 105, &end # # 0 AMB 20-2:616 6 VAL HA 6.00 (# 616:20 NMR Lookup Data ) &rst ixpk= 616, nxpk= 20, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 244, 263, 296, 264, &end # # 6 VAL HB 6 VAL HA 3.50 (# 617:20 Unique 2.94, 2.99 A) &rst ixpk= 617, nxpk= 20, iat= 88, 86, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:618 6 VAL HA 3.50 (# 618:20 Resolved postSane ) &rst ixpk= 618, nxpk= 20, iat= -1, 86, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 94, 95, 96, 90, 91, 92, &end # # 45 VAL HN 45 VAL HA 3.50 (# 619:20 Unique 2.98, 2.99 A) &rst ixpk= 619, nxpk= 20, iat= 701, 703, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 LYS HN 45 VAL HA 3.50 (# 620:20 Unique 3.41, 3.45 A) &rst ixpk= 620, nxpk= 20, iat= 717, 703, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:621 45 VAL HA 6.00 (# 621:20 NMR Lookup Data ) &rst ixpk= 621, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 326, 756, &end # # 47 TRP HZ2 45 VAL HA 5.00 (# 622:20 Unique 5.06, 5.09 A) &rst ixpk= 622, nxpk= 20, iat= 752, 703, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:623 45 VAL HA 6.00 (# 623:20 Single Ambig) &rst ixpk= 623, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 333, 749, &end # # 44 MET HA 45 VAL HA 5.00 (# 624:20 Unique 4.39, 4.41 A) &rst ixpk= 624, nxpk= 20, iat= 686, 703, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 LYS HA 45 VAL HA 6.00 (# 625:20 Unique 5.14, 5.16 A) &rst ixpk= 625, nxpk= 20, iat= 719, 703, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:626 45 VAL HA 5.00 (# 626:20 Resolved postSane ) &rst ixpk= 626, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 688, 689, 688, 689, &end # # 45 VAL HB 45 VAL HA 2.70 (# 627:20 Unique 2.69, 2.72 A) &rst ixpk= 627, nxpk= 20, iat= 705, 703, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:628 45 VAL HA 5.00 (# 628:20 Resolved postSane ) &rst ixpk= 628, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 366, 370, &end # # 45 VAL MG1 45 VAL HA 2.70 (# 630:20 Unique 2.30, 2.79 A) &rst ixpk= 630, nxpk= 20, iat= -1, 703, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 707, 708, 709, &end # # 46 LYS HB3 45 VAL HA 5.00 (# 631:20 Unique 4.53, 4.63 A) &rst ixpk= 631, nxpk= 20, iat= 722, 703, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 ASN HN 9 CYS HA 2.70 (# 632:20 Unique 2.31, 2.35 A) &rst ixpk= 632, nxpk= 20, iat= 145, 137, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 9 CYS HN 9 CYS HA 3.50 (# 633:20 Unique 2.96, 2.98 A) &rst ixpk= 633, nxpk= 20, iat= 135, 137, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HN 9 CYS HA 6.00 (# 634:20 Unique 4.91, 4.92 A) &rst ixpk= 634, nxpk= 20, iat= 184, 137, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HA 9 CYS HA 3.50 (# 635:20 Unique 2.45, 2.51 A) &rst ixpk= 635, nxpk= 20, iat= 462, 137, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:636 9 CYS HA 5.00 (# 636:20 NMR Lookup Data ) &rst ixpk= 636, nxpk= 20, iat= -1, 137, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 481, 123, 287, &end # # 9 CYS HB3 9 CYS HA 3.50 (# 638:20 Unique 3.02, 3.03 A) &rst ixpk= 638, nxpk= 20, iat= 139, 137, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB3 9 CYS HA 5.00 (# 639:20 Unique 5.52, 5.59 A) &rst ixpk= 639, nxpk= 20, iat= 483, 137, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HB2 9 CYS HA 3.50 (# 640:20 Unique 2.36, 2.37 A) &rst ixpk= 640, nxpk= 20, iat= 140, 137, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:641 9 CYS HA 5.00 (# 641:20 NMR Lookup Data ) &rst ixpk= 641, nxpk= 20, iat= -1, 137, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 452, 295, &end # # 30 LEU MDY 9 CYS HA 5.00 (# 642:20 Resolved postSane ) &rst ixpk= 642, nxpk= 20, iat= -1, 137, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 16 VAL MG1 9 CYS HA 3.50 (# 643:20 Unique 3.72, 4.82 A) &rst ixpk= 643, nxpk= 20, iat= -1, 137, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 16 VAL MG2 9 CYS HA 6.00 (# 644:20 Unique 3.14, 4.08 A) &rst ixpk= 644, nxpk= 20, iat= -1, 137, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 250, 251, 252, &end # # 0 AMB 20-2:645 26 GLU HA 2.70 (# 645:20 Resolved postSane ) &rst ixpk= 645, nxpk= 20, iat= -1, 402, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 415, 400, &end # # 26 GLU HG2 26 GLU HA 2.70 (# 647:20 edited Resolved postSane ) &rst ixpk= 647, nxpk= 20, iat= 407, 402, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 0 AMB 20-2:648 26 GLU HA 2.70 (# 648:20 Resolved postSane ) &rst ixpk= 648, nxpk= 20, iat= -1, 402, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 404, 405, 404, 405, &end # # 28 TYR HN 28 TYR HA 5.00 (# 649:20 Unique 2.82, 2.86 A) &rst ixpk= 649, nxpk= 20, iat= 427, 429, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ASP HN 28 TYR HA 2.70 (# 650:20 Unique 2.30, 2.37 A) &rst ixpk= 650, nxpk= 20, iat= 448, 429, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 10 ASN HD2- 28 TYR HA 3.50 (# 651:20 Unique 3.44, 3.85 A) &rst ixpk= 651, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 154, 155, &end # # 0 AMB 20-2:652 28 TYR HA 3.50 (# 652:20 Resolved postSane ) &rst ixpk= 652, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 435, 444, &end # # 29 ASP HA 28 TYR HA 5.00 (# 653:20 Unique 4.48, 4.51 A) &rst ixpk= 653, nxpk= 20, iat= 450, 429, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HB+ 28 TYR HA 5.00 (# 654:20 Unique 4.04, 4.62 A) &rst ixpk= 654, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 22 CYS HB- 28 TYR HA 5.00 (# 655:20 Resolved postSane ) &rst ixpk= 655, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 0 AMB 20-2:656 28 TYR HA 3.50 (# 656:20 Resolved postSane ) &rst ixpk= 656, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 432, 149, 150, &end # # 29 ASP HB3 28 TYR HA 6.00 (# 657:20 Unique 5.42, 5.56 A) &rst ixpk= 657, nxpk= 20, iat= 453, 429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:658 28 TYR HA 5.00 (# 658:20 NMR Lookup Data ) &rst ixpk= 658, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 149, 150, 404, 405, 404, 405, &end # # 11 GLU HN 11 GLU HA 3.50 (# 659:20 Resolved postSane ) &rst ixpk= 659, nxpk= 20, iat= 159, 161, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HN 11 GLU HA 3.50 (# 660:20 Resolved postSane ) &rst ixpk= 660, nxpk= 20, iat= 174, 161, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:661 0 AMB 20-1:661 6.00 (# 661:20 NMR Lookup Data ) &rst ixpk= 661, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 84, 184, igr2= 258, 161, &end # # 5 PHE HB- 17 GLU HA 5.00 (# 662:20 Unique 2.42, 4.38 A) &rst ixpk= 662, nxpk= 20, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 68, 69, &end # # 10 ASN HB+ 11 GLU HA 5.00 (# 663:20 Resolved postSane ) &rst ixpk= 663, nxpk= 20, iat= -1, 161, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 149, 150, &end # # 11 GLU HG2 11 GLU HA 2.70 (# 664:20 Resolved postSane ) &rst ixpk= 664, nxpk= 20, iat= 166, 161, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:665 11 GLU HA 2.70 (# 665:20 NMR Lookup Data ) &rst ixpk= 665, nxpk= 20, iat= -1, 161, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 260, 261, 164, &end # # 17 GLU HB- 17 GLU HA 5.00 (# 666:20 Unique 2.34, 2.44 A) &rst ixpk= 666, nxpk= 20, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 260, 261, &end # # 0 AMB 20-2:667 0 AMB 20-1:667 5.00 (# 667:20 NMR Lookup Data ) &rst ixpk= 667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 194, 195, 800, 801, 800, 801, igr2= 161, 258, &end # # 30 LEU MDY 11 GLU HA 3.50 (# 668:20 Unique edited 4.02, 4.56 A) &rst ixpk= 668, nxpk= 20, iat= -1, 161, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 469, 470, 471, 473, 474, 475, &end # # 10 ASN HN 10 ASN HA 3.50 (# 669:20 Unique 2.76, 2.79 A) &rst ixpk= 669, nxpk= 20, iat= 145, 147, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 MET HN 43 LYS HA 2.70 (# 670:20 Unique 1.86, 1.89 A) &rst ixpk= 670, nxpk= 20, iat= 684, 664, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 11 GLU HN 10 ASN HA 5.00 (# 671:20 Unique 3.41, 3.44 A) &rst ixpk= 671, nxpk= 20, iat= 159, 147, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HN 43 LYS HA 3.50 (# 672:20 Unique 2.86, 2.88 A) &rst ixpk= 672, nxpk= 20, iat= 662, 664, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HN 13 LYS HA 5.00 (# 673:20 Unique 4.28, 4.35 A) &rst ixpk= 673, nxpk= 20, iat= 174, 186, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:675 0 AMB 20-1:675 6.00 (# 675:20 Double Ambig) &rst ixpk= 675, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 645, 462, igr2= 664, 147, &end # # 44 MET HA 43 LYS HA 6.00 (# 676:20 Unique 4.35, 4.38 A) &rst ixpk= 676, nxpk= 20, iat= 686, 664, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 8 THR HB 13 LYS HA 3.50 (# 677:20 Unique 3.37, 3.55 A) &rst ixpk= 677, nxpk= 20, iat= 125, 186, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:678 0 AMB 20-1:678 5.00 (# 678:20 NMR Lookup Data ) &rst ixpk= 678, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 210, 211, 210, 211, 691, igr2= 186, 664, &end # # 0 AMB 20-2:679 10 ASN HA 5.00 (# 679:20 Resolved postSane ) &rst ixpk= 679, nxpk= 20, iat= -1, 147, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 197, 198, &end # # 10 ASN HB+ 10 ASN HA 3.50 (# 680:20 Unique 2.48, 2.77 A) &rst ixpk= 680, nxpk= 20, iat= -1, 147, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 149, 150, &end # # 13 LYS HB2 13 LYS HA 3.50 (# 681:20 Resolved postSane ) &rst ixpk= 681, nxpk= 20, iat= 188, 186, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:682 0 AMB 20-1:682 2.70 (# 682:20 NMR Lookup Data ) &rst ixpk= 682, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 189, 666, igr2= 186, 664, &end # # 0 AMB 20-2:683 43 LYS HA 3.50 (# 683:20 Resolved postSane ) &rst ixpk= 683, nxpk= 20, iat= -1, 664, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 667, 673, &end # # 0 AMB 20-2:684 0 AMB 20-1:684 3.50 (# 684:20 NMR Lookup Data ) &rst ixpk= 684, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 194, 669, 195, igr2= 186, 664, 147, &end # # 43 LYS HG+ 43 LYS HA 3.50 (# 685:20 Resolved postSane ) &rst ixpk= 685, nxpk= 20, iat= -1, 664, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 669, 670, &end # # 13 LYS HG+ 0 AMB 20-1:686 5.00 (# 686:20 Single Ambig) &rst ixpk= 686, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 191, 192, igr2= 186, 147, &end # # 8 THR MG2 13 LYS HA 3.50 (# 687:20 Unique 3.28, 4.35 A) &rst ixpk= 687, nxpk= 20, iat= -1, 186, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 127, 128, 129, &end # # 5 PHE HN 5 PHE HA 5.00 (# 688:20 Unique 2.94, 2.97 A) &rst ixpk= 688, nxpk= 20, iat= 64, 66, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 VAL HN 5 PHE HA 3.50 (# 689:20 Unique 3.32, 3.41 A) &rst ixpk= 689, nxpk= 20, iat= 84, 66, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:690 5 PHE HA 6.00 (# 690:20 Resolved postSane ) &rst ixpk= 690, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 117, 108, &end # # 5 PHE HB+ 5 PHE HA 3.50 (# 691:20 Unique 2.25, 2.43 A) &rst ixpk= 691, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 68, 69, &end # # 5 PHE HB- 5 PHE HA 5.00 (# 692:20 Unique 2.25, 2.43 A) &rst ixpk= 692, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 68, 69, &end # # 0 AMB 20-2:693 5 PHE HA 5.00 (# 693:20 NMR Lookup Data ) &rst ixpk= 693, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 260, 261, 88, &end # # 6 VAL MG2 5 PHE HA 5.00 (# 694:20 Unique 4.97, 6.14 A) &rst ixpk= 694, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 94, 95, 96, &end # # 40 HIS HN 39 SER HA 5.00 (# 695:20 Unique 2.39, 2.49 A) &rst ixpk= 695, nxpk= 20, iat= 614, 605, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 SER HN 39 SER HA 5.00 (# 696:20 Unique 2.19, 2.23 A) &rst ixpk= 696, nxpk= 20, iat= 603, 605, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:697 39 SER HA 6.00 (# 697:20 Resolved postSane ) &rst ixpk= 697, nxpk= 20, iat= -1, 605, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 585, 586, 585, 586, &end # # 30 LEU MDX 39 SER HA 5.00 (# 699:20 Unique 5.45, 6.09 A) &rst ixpk= 699, nxpk= 20, iat= -1, 605, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 13 LYS HN 13 LYS HA 3.50 (# 705:20 Unique 2.22, 2.26 A) &rst ixpk= 705, nxpk= 20, iat= 184, 186, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 HIS HN 14 HIS HA 5.00 (# 706:20 Unique 2.15, 2.21 A) &rst ixpk= 706, nxpk= 20, iat= 223, 208, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HN 33 ASN HA 3.50 (# 707:20 Unique 3.52, 3.55 A) &rst ixpk= 707, nxpk= 20, iat= 522, 510, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:708 33 ASN HA 6.00 (# 708:20 NMR Lookup Data ) &rst ixpk= 708, nxpk= 20, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 532, 489, &end # # 14 HIS HN 14 HIS HA 5.00 (# 709:20 Unique 2.91, 2.93 A) &rst ixpk= 709, nxpk= 20, iat= 206, 208, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 ASN HN 33 ASN HA 3.50 (# 710:20 Unique 2.82, 2.84 A) &rst ixpk= 710, nxpk= 20, iat= 508, 510, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HN 33 ASN HA 5.00 (# 711:20 Unique 3.31, 3.49 A) &rst ixpk= 711, nxpk= 20, iat= 553, 510, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 ASN HD2- 33 ASN HA 5.00 (# 712:20 Unique 3.84, 4.98 A) &rst ixpk= 712, nxpk= 20, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 562, 563, &end # # 0 AMB 20-2:713 14 HIS HA 5.00 (# 713:20 Resolved postSane ) &rst ixpk= 713, nxpk= 20, iat= -1, 208, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 210, 211, 210, 211, &end # # 0 AMB 20-2:714 33 ASN HA 2.70 (# 714:20 NMR Lookup Data ) &rst ixpk= 714, nxpk= 20, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 557, 512, 513, 512, 513, &end # # 32 ILE HB 33 ASN HA 5.00 (# 715:20 Resolved postSane ) &rst ixpk= 715, nxpk= 20, iat= 493, 510, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ILE HG1+ 33 ASN HA 6.00 (# 716:20 Resolved postSane ) &rst ixpk= 716, nxpk= 20, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 499, 500, &end # # 32 ILE MG2 33 ASN HA 3.50 (# 717:20 Unique 3.59, 4.69 A) &rst ixpk= 717, nxpk= 20, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 495, 496, 497, &end # # 37 THR MG2 33 ASN HA 5.00 (# 718:20 Unique 4.08, 5.35 A) &rst ixpk= 718, nxpk= 20, iat= -1, 510, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 573, 574, 575, &end # # 0 AMB 20-2:719 14 HIS HA 5.00 (# 719:20 NMR Lookup Data ) &rst ixpk= 719, nxpk= 20, iat= -1, 208, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 127, 128, 129, 246, 247, 248, &end # # 4 ARG HN 4 ARG HA 6.00 (# 720:20 Unique 2.20, 2.40 A) &rst ixpk= 720, nxpk= 20, iat= 40, 42, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 5 PHE HN 4 ARG HA 5.00 (# 721:20 Unique 3.55, 3.58 A) &rst ixpk= 721, nxpk= 20, iat= 64, 42, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:722 4 ARG HA 3.50 (# 722:20 Resolved postSane ) &rst ixpk= 722, nxpk= 20, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 44, 45, 44, 45, &end # # 4 ARG HG+ 4 ARG HA 3.50 (# 723:20 Unique 2.33, 2.96 A) &rst ixpk= 723, nxpk= 20, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 47, 48, &end # # 41 THR HB 40 HIS HA 5.00 (# 726:20 Resolved postSane ) &rst ixpk= 726, nxpk= 20, iat= 635, 616, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU MDX 40 HIS HA 5.00 (# 727:20 Unique 5.07, 5.63 A) &rst ixpk= 727, nxpk= 20, iat= -1, 616, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 41 THR MG2 40 HIS HA 6.00 (# 728:20 Unique 3.86, 5.86 A) &rst ixpk= 728, nxpk= 20, iat= -1, 616, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 637, 638, 639, &end # # 0 AMB 20-2:729 40 HIS HA 6.00 (# 729:20 NMR Lookup Data ) &rst ixpk= 729, nxpk= 20, iat= -1, 616, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 542, 645, &end # # 0 AMB 20-2:732 40 HIS HA 2.70 (# 732:20 Resolved postSane ) &rst ixpk= 732, nxpk= 20, iat= -1, 616, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 618, 619, 618, 619, &end # # 8 THR HN 2 GLN HA 6.00 (# 736:20 Unique 4.83, 5.05 A) &rst ixpk= 736, nxpk= 20, iat= 121, 13, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 3 ASP HN 2 GLN HA 5.00 (# 737:20 Unique 2.09, 2.30 A) &rst ixpk= 737, nxpk= 20, iat= 28, 13, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 SER HN 38 LYS HA 3.50 (# 738:20 Unique 3.49, 3.52 A) &rst ixpk= 738, nxpk= 20, iat= 603, 583, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:741 2 GLN HA 5.00 (# 741:20 NMR Lookup Data ) &rst ixpk= 741, nxpk= 20, iat= -1, 13, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 108, 117, &end # # 0 AMB 20-2:742 2 GLN HA 5.00 (# 742:20 Resolved postSane ) &rst ixpk= 742, nxpk= 20, iat= -1, 13, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 110, 115, &end # # 7 TYR HA 2 GLN HA 3.50 (# 743:20 Unique 2.22, 2.47 A) &rst ixpk= 743, nxpk= 20, iat= 102, 13, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:744 2 GLN HA 3.50 (# 744:20 NMR Lookup Data ) &rst ixpk= 744, nxpk= 20, iat= -1, 13, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 32, 33, 105, &end # # 2 GLN HB+ 2 GLN HA 2.70 (# 745:20 Resolved postSane ) &rst ixpk= 745, nxpk= 20, iat= -1, 13, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 15, 16, &end # # 6 VAL MG1 2 GLN HA 5.00 (# 747:20 Unique 2.53, 4.13 A) &rst ixpk= 747, nxpk= 20, iat= -1, 13, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 90, 91, 92, &end # # 28 TYR HN 27 ASP HA 3.50 (# 748:20 Unique 2.56, 2.73 A) &rst ixpk= 748, nxpk= 20, iat= 427, 417, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 ASP HB2 27 ASP HA 2.70 (# 750:20 Unique 2.47, 2.66 A) &rst ixpk= 750, nxpk= 20, iat= 419, 417, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 27 ASP HB3 27 ASP HA 3.50 (# 751:20 Unique 3.04, 3.06 A) &rst ixpk= 751, nxpk= 20, iat= 420, 417, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:752 27 ASP HA 5.00 (# 752:20 Resolved postSane ) &rst ixpk= 752, nxpk= 20, iat= -1, 417, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 404, 405, 404, 405, &end # # 0 AMB 20-2:753 27 ASP HA 6.00 (# 753:20 NMR Lookup Data ) &rst ixpk= 753, nxpk= 20, iat= -1, 417, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 407, 408, &end # # 50 GLY HN 0 AMB 20-1:769 5.00 (# 769:20 Single Ambig) &rst ixpk= 769, nxpk= 20, iat= 789, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 792, 791, &end # # 51 LEU HN 0 AMB 20-1:770 3.50 (# 770:20 Single Ambig) &rst ixpk= 770, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 792, 791, &end # # 52 ASP HN 50 GLY HA2 5.00 (# 771:20 Resolved postSane ) &rst ixpk= 771, nxpk= 20, iat= 815, 791, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:772 0 AMB 20-1:772 3.50 (# 772:20 NMR Lookup Data ) &rst ixpk= 772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 800, 801, 800, 801, 774, 775, 774, 775, 774, 775, 800, 801, igr2= 792, 791, &end # # 0 AMB 20-2:773 0 AMB 20-1:773 5.00 (# 773:20 NMR Lookup Data ) &rst ixpk= 773, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 277, 278, 279, 728, igr2= 791, 792, &end # # 0 AMB 20-2:774 0 AMB 20-1:774 3.50 (# 774:20 NMR Lookup Data ) &rst ixpk= 774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 127, 128, 129, 805, 806, 807, igr2= 7, 792, &end # # 0 AMB 20-2:784 8 THR HB 6.00 (# 784:20 NMR Lookup Data ) &rst ixpk= 784, nxpk= 20, iat= -1, 125, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 149, 150, 189, &end # # 6 VAL HN 5 PHE HB+ 6.00 (# 789:20 Unique 3.38, 4.02 A) &rst ixpk= 789, nxpk= 20, iat= 84, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 68, 69, &end # # 5 PHE HD 5 PHE HB+ 3.50 (# 790:20 Unique 2.38, 3.08 A) &rst ixpk= 790, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 72, 80, igr2= 68, 69, &end # # 5 PHE HA 5 PHE HB+ 5.00 (# 791:20 Unique 2.25, 2.43 A) &rst ixpk= 791, nxpk= 20, iat= 66, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 68, 69, &end # # 36 ASN HD2- 36 ASN HB2 5.00 (# 793:20 Unique 2.21, 3.18 A) &rst ixpk= 793, nxpk= 20, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 562, 563, &end # # 24 VAL HN 23 THR HB 5.00 (# 796:20 Unique 3.26, 3.35 A) &rst ixpk= 796, nxpk= 20, iat= 374, 364, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 THR HN 23 THR HB 5.00 (# 797:20 Unique 3.65, 3.68 A) &rst ixpk= 797, nxpk= 20, iat= 360, 364, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:799 23 THR HB 6.00 (# 799:20 NMR Lookup Data ) &rst ixpk= 799, nxpk= 20, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 667, 673, 672, &end # # 23 THR HG1 23 THR HB 2.70 (# 800:20 Resolved postSane ) &rst ixpk= 800, nxpk= 20, iat= 370, 364, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 20-2:801 23 THR HB 3.50 (# 801:20 NMR Lookup Data ) &rst ixpk= 801, nxpk= 20, iat= -1, 364, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 707, 708, 709, 711, 712, 713, 380, 381, 382, &end # # 16 VAL MG2 17 GLU HA 5.00 (# 828:20 Unique 4.50, 5.71 A) &rst ixpk= 828, nxpk= 20, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 14 HIS HD2 14 HIS HA 5.00 (# 834:20 Unique 2.33, 3.44 A) &rst ixpk= 834, nxpk= 20, iat= 219, 208, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HN 30 LEU HA 2.70 (# 842:20 Unique 2.24, 2.27 A) &rst ixpk= 842, nxpk= 20, iat= 479, 462, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 35 TYR HN 30 LEU HA 6.00 (# 843:20 Resolved postSane ) &rst ixpk= 843, nxpk= 20, iat= 532, 462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 11 GLU HN 30 LEU HA 5.00 (# 844:20 Unique 3.26, 3.30 A) &rst ixpk= 844, nxpk= 20, iat= 159, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HA 30 LEU HA 5.00 (# 847:20 Resolved postSane ) &rst ixpk= 847, nxpk= 20, iat= 481, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HA 30 LEU HA 3.50 (# 848:20 Preassigned 2.45, 2.51 A) &rst ixpk= 848, nxpk= 20, iat= 137, 462, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB2 30 LEU HA 6.00 (# 849:20 Resolved postSane ) &rst ixpk= 849, nxpk= 20, iat= 484, 462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 CYS HB3 30 LEU HA 6.00 (# 850:20 Unique 4.34, 4.38 A) &rst ixpk= 850, nxpk= 20, iat= 139, 462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 34 CYS HB2 30 LEU HA 5.00 (# 851:20 Unique 3.52, 3.62 A) &rst ixpk= 851, nxpk= 20, iat= 527, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:852 0 AMB 20-1:852 5.00 (# 852:20 NMR Lookup Data ) &rst ixpk= 852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 140, 314, 536, 313, igr2= 462, 547, 542, &end # # 29 ASP HB3 30 LEU HA 5.00 (# 853:20 Resolved postSane ) &rst ixpk= 853, nxpk= 20, iat= 453, 462, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:854 0 AMB 20-1:854 5.00 (# 854:20 Resolved postSane ) &rst ixpk= 854, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.34, r4= 7.84, igr1= 695, 696, 697, 149, 150, igr2= 542, 462, &end # # 30 LEU HB3 30 LEU HA 3.50 (# 855:20 Unique 2.55, 2.57 A) &rst ixpk= 855, nxpk= 20, iat= 465, 462, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU HG 30 LEU HA 3.50 (# 856:20 Resolved postSane ) &rst ixpk= 856, nxpk= 20, iat= 467, 462, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU MDY 30 LEU HA 3.50 (# 857:20 Unique 2.20, 2.83 A) &rst ixpk= 857, nxpk= 20, iat= -1, 462, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 0 AMB 20-2:858 0 AMB 20-1:858 5.00 (# 858:20 Resolved postSane ) &rst ixpk= 858, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 469, 470, 471, 721, igr2= 462, 542, 547, &end # # 21 HIS HN 29 ASP HA 6.00 (# 859:20 Unique 4.61, 4.64 A) &rst ixpk= 859, nxpk= 20, iat= 333, 450, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 10 ASN HN 29 ASP HA 6.00 (# 860:20 Unique 4.20, 4.28 A) &rst ixpk= 860, nxpk= 20, iat= 145, 450, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HN 29 ASP HA 2.70 (# 861:20 Unique 2.31, 2.37 A) &rst ixpk= 861, nxpk= 20, iat= 460, 450, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 22 CYS HN 29 ASP HA 3.50 (# 862:20 Unique 2.93, 3.00 A) &rst ixpk= 862, nxpk= 20, iat= 350, 450, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 ASP HN 29 ASP HA 3.50 (# 863:20 Unique 2.93, 2.95 A) &rst ixpk= 863, nxpk= 20, iat= 448, 450, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HA 29 ASP HA 2.70 (# 864:20 Unique 2.10, 2.15 A) &rst ixpk= 864, nxpk= 20, iat= 335, 450, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 28 TYR HA 29 ASP HA 6.00 (# 865:20 Resolved postSane ) &rst ixpk= 865, nxpk= 20, iat= 429, 450, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 CYS HA 29 ASP HA 6.00 (# 866:20 Unique 5.03, 5.13 A) &rst ixpk= 866, nxpk= 20, iat= 137, 450, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:867 29 ASP HA 5.00 (# 867:20 Resolved postSane ) &rst ixpk= 867, nxpk= 20, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 337, 338, 355, 354, &end # # 20 TRP HB2 29 ASP HA 5.00 (# 868:20 Resolved postSane ) &rst ixpk= 868, nxpk= 20, iat= 313, 450, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:869 29 ASP HA 3.50 (# 869:20 NMR Lookup Data ) &rst ixpk= 869, nxpk= 20, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 452, 295, 337, 338, &end # # 29 ASP HB3 29 ASP HA 2.70 (# 870:20 Unique 2.22, 2.28 A) &rst ixpk= 870, nxpk= 20, iat= 453, 450, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 44 MET ME 29 ASP HA 3.50 (# 871:20 Resolved postSane ) &rst ixpk= 871, nxpk= 20, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 695, 696, 697, &end # # 30 LEU HB2 29 ASP HA 5.00 (# 872:20 Resolved postSane ) &rst ixpk= 872, nxpk= 20, iat= 464, 450, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:873 29 ASP HA 5.00 (# 873:20 NMR Lookup Data ) &rst ixpk= 873, nxpk= 20, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 467, 289, 290, &end # # 30 LEU MDY 29 ASP HA 5.00 (# 874:20 Unique 5.17, 5.89 A) &rst ixpk= 874, nxpk= 20, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 29 ASP HA 5.00 (# 875:20 Unique 5.48, 6.11 A) &rst ixpk= 875, nxpk= 20, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 31 CYS HN 16 VAL MG1 5.00 (# 930:20 Unique 3.94, 4.77 A) &rst ixpk= 930, nxpk= 20, iat= 479, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 246, 247, 248, &end # # 32 ILE HN 16 VAL MG1 5.00 (# 931:20 Unique 5.49, 6.21 A) &rst ixpk= 931, nxpk= 20, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 246, 247, 248, &end # # 0 AMB 20-2:932 16 VAL MG1 6.00 (# 932:20 NMR Lookup Data ) &rst ixpk= 932, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 100, 121, igr2= 246, 247, 248, &end # # 0 AMB 20-2:933 16 VAL MG1 3.50 (# 933:20 NMR Lookup Data ) &rst ixpk= 933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 135, 240, igr2= 246, 247, 248, &end # # 0 AMB 20-2:935 16 VAL MG1 3.50 (# 935:20 NMR Lookup Data ) &rst ixpk= 935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 123, 481, igr2= 246, 247, 248, &end # # 9 CYS HA 16 VAL MG1 5.00 (# 937:20 Unique 3.72, 4.82 A) &rst ixpk= 937, nxpk= 20, iat= 137, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 246, 247, 248, &end # # 31 CYS HB2 16 VAL MG1 3.50 (# 938:20 Unique 2.10, 2.61 A) &rst ixpk= 938, nxpk= 20, iat= 484, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 246, 247, 248, &end # # 9 CYS HB3 16 VAL MG1 5.00 (# 939:20 Unique 2.36, 3.32 A) &rst ixpk= 939, nxpk= 20, iat= 139, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 246, 247, 248, &end # # 31 CYS HB3 16 VAL MG1 3.50 (# 940:20 Unique 2.80, 3.77 A) &rst ixpk= 940, nxpk= 20, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 246, 247, 248, &end # # 9 CYS HB2 16 VAL MG1 3.50 (# 941:20 Unique 2.00, 3.01 A) &rst ixpk= 941, nxpk= 20, iat= 140, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 246, 247, 248, &end # # 16 VAL HB 16 VAL MG1 3.50 (# 942:20 Unique 2.18, 2.66 A) &rst ixpk= 942, nxpk= 20, iat= 244, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 246, 247, 248, &end # # 49 LEU HA 0 AMB 20-1:944 3.50 (# 944:20 edited Single Ambig) &rst ixpk= 944, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 779, 780, 781, 805, 806, 807, &end # # 0 AMB 20-2:945 0 AMB 20-1:945 3.50 (# 945:20 Resolved postSane ) &rst ixpk= 945, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 774, 775, 774, 775, 803, 800, 801, 800, 801, 777, igr2= 779, 780, 781, 805, 806, 807, &end # # 45 VAL HN 23 THR HG21 3.50 (# 949:20 Unique 2.87, 2.94 A) &rst ixpk= 949, nxpk= 20, iat= 701, 366, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 THR HN 23 THR HG21 2.70 (# 950:20 Unique 2.20, 2.24 A) &rst ixpk= 950, nxpk= 20, iat= 360, 366, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 21 HIS HD2 23 THR HG21 5.00 (# 951:20 Unique 5.04, 5.08 A) &rst ixpk= 951, nxpk= 20, iat= 346, 366, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HA 23 THR HG21 3.50 (# 952:20 Unique 2.70, 2.72 A) &rst ixpk= 952, nxpk= 20, iat= 686, 366, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:954 23 THR HG21 3.50 (# 954:20 NMR Lookup Data ) &rst ixpk= 954, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 362, 364, 352, &end # # 44 MET HG2 23 THR HG21 6.00 (# 956:20 Resolved postSane ) &rst ixpk= 956, nxpk= 20, iat= 691, 366, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:957 23 THR HG21 5.00 (# 957:20 Resolved postSane ) &rst ixpk= 957, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 676, 675, &end # # 0 AMB 20-2:958 23 THR HG21 5.00 (# 958:20 Resolved postSane ) &rst ixpk= 958, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 688, 689, 688, 689, &end # # 45 VAL MG2 23 THR HG21 2.70 (# 959:20 Resolved postSane ) &rst ixpk= 959, nxpk= 20, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 711, 712, 713, &end # # 47 TRP HN 18 THR MG2 5.00 (# 969:20 Resolved postSane ) &rst ixpk= 969, nxpk= 20, iat= 739, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 277, 278, 279, &end # # 19 ARG HN 18 THR MG2 3.50 (# 970:20 Unique 2.45, 3.65 A) &rst ixpk= 970, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 277, 278, 279, &end # # 49 LEU HN 18 THR MG2 6.00 (# 971:20 Unique 3.71, 4.78 A) &rst ixpk= 971, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 277, 278, 279, &end # # 52 ASP HN 18 THR MG2 5.00 (# 972:20 Unique 2.34, 3.93 A) &rst ixpk= 972, nxpk= 20, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 277, 278, 279, &end # # 20 TRP HZ2 18 THR MG2 5.00 (# 974:20 Unique 5.38, 6.22 A) &rst ixpk= 974, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 277, 278, 279, &end # # 18 THR HB 18 THR MG2 2.70 (# 975:20 Resolved postSane ) &rst ixpk= 975, nxpk= 20, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 277, 278, 279, &end # # 0 AMB 20-2:976 18 THR MG2 2.70 (# 976:20 NMR Lookup Data ) &rst ixpk= 976, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 730, 731, igr2= 277, 278, 279, &end # # 46 LYS HG+ 18 THR MG2 3.50 (# 977:20 Unique 3.47, 4.41 A) &rst ixpk= 977, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 724, 725, igr2= 277, 278, 279, &end # # 46 LYS HG- 18 THR MG2 3.50 (# 978:20 Unique 2.80, 3.96 A) &rst ixpk= 978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 724, 725, igr2= 277, 278, 279, &end # # 38 LYS HN 37 THR MG2 5.00 (# 979:20 Unique 4.38, 4.95 A) &rst ixpk= 979, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 573, 574, 575, &end # # 0 AMB 20-2:980 37 THR MG2 5.00 (# 980:20 NMR Lookup Data ) &rst ixpk= 980, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 553, 603, igr2= 573, 574, 575, &end # # 37 THR HN 37 THR MG2 3.50 (# 981:20 Unique 2.27, 3.34 A) &rst ixpk= 981, nxpk= 20, iat= 567, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 573, 574, 575, &end # # 33 ASN HA 37 THR MG2 5.00 (# 982:20 Unique 4.08, 5.35 A) &rst ixpk= 982, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 573, 574, 575, &end # # 0 AMB 20-2:983 37 THR MG2 2.70 (# 983:20 NMR Lookup Data ) &rst ixpk= 983, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 569, 571, igr2= 573, 574, 575, &end # # 0 AMB 20-2:984 37 THR MG2 3.50 (# 984:20 NMR Lookup Data ) &rst ixpk= 984, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 557, 512, 513, 512, 513, 595, igr2= 573, 574, 575, &end # # 8 THR HN 8 THR MG2 5.00 (# 985:20 Unique 3.55, 4.41 A) &rst ixpk= 985, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 127, 128, 129, &end # # 9 CYS HN 8 THR MG2 3.50 (# 986:20 Resolved postSane ) &rst ixpk= 986, nxpk= 20, iat= 135, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 127, 128, 129, &end # # 13 LYS HN 8 THR MG2 5.00 (# 987:20 Unique 4.81, 5.97 A) &rst ixpk= 987, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 127, 128, 129, &end # # 15 HIS HD2 8 THR MG2 5.00 (# 988:20 Unique 2.85, 4.69 A) &rst ixpk= 988, nxpk= 20, iat= 236, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 127, 128, 129, &end # # 15 HIS HA 8 THR MG2 3.50 (# 989:20 Unique 2.36, 3.39 A) &rst ixpk= 989, nxpk= 20, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 127, 128, 129, &end # # 13 LYS HA 8 THR MG2 3.50 (# 990:20 Unique 3.28, 4.35 A) &rst ixpk= 990, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 127, 128, 129, &end # # 8 THR HB 8 THR MG2 2.70 (# 991:20 Unique 2.35, 2.63 A) &rst ixpk= 991, nxpk= 20, iat= 125, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 127, 128, 129, &end # # 0 AMB 20-2:992 8 THR MG2 5.00 (# 992:20 Resolved postSane ) &rst ixpk= 992, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 227, 228, 227, 228, igr2= 127, 128, 129, &end # # 13 LYS HB3 8 THR MG2 5.00 (# 995:20 Unique 4.45, 5.28 A) &rst ixpk= 995, nxpk= 20, iat= 189, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 127, 128, 129, &end # # 7 TYR HN 6 VAL MG1 3.50 (# 999:20 Unique 2.28, 3.39 A) &rst ixpk= 999, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 90, 91, 92, &end # # 0 AMB 20-2:1000 6 VAL MG1 5.00 (# 1000:20 NMR Lookup Data ) &rst ixpk= 1000, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 28, 240, igr2= 90, 91, 92, &end # # 41 THR HN 41 THR MG2 5.00 (# 1001:20 Unique 2.07, 4.02 A) &rst ixpk= 1001, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 637, 638, 639, &end # # 6 VAL HN 6 VAL MG1 3.50 (# 1002:20 Unique 3.49, 4.20 A) &rst ixpk= 1002, nxpk= 20, iat= 84, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 90, 91, 92, &end # # 15 HIS HD2 6 VAL MG1 5.00 (# 1003:20 Unique 1.97, 2.63 A) &rst ixpk= 1003, nxpk= 20, iat= 236, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 90, 91, 92, &end # # 15 HIS HA 6 VAL MG1 5.00 (# 1004:20 Unique 3.13, 4.64 A) &rst ixpk= 1004, nxpk= 20, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 90, 91, 92, &end # # 6 VAL HA 6 VAL MG1 3.50 (# 1005:20 Unique 2.88, 3.61 A) &rst ixpk= 1005, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 90, 91, 92, &end # # 0 AMB 20-2:1006 6 VAL MG1 3.50 (# 1006:20 Resolved postSane ) &rst ixpk= 1006, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 227, 228, 227, 228, igr2= 90, 91, 92, &end # # 3 ASP HB- 6 VAL MG1 5.00 (# 1007:20 Unique 2.19, 3.44 A) &rst ixpk= 1007, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 32, 33, igr2= 90, 91, 92, &end # # 6 VAL HB 6 VAL MG1 2.70 (# 1008:20 Unique 2.31, 2.67 A) &rst ixpk= 1008, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 90, 91, 92, &end # # 24 VAL HN 24 VAL MG1 2.70 (# 1009:20 Unique 1.95, 2.73 A) &rst ixpk= 1009, nxpk= 20, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 380, 381, 382, &end # # 25 CYS HN 24 VAL MG1 3.50 (# 1010:20 Unique 1.72, 2.31 A) &rst ixpk= 1010, nxpk= 20, iat= 390, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 380, 381, 382, &end # # 43 LYS HN 24 VAL MG1 5.00 (# 1011:20 Unique 2.73, 3.81 A) &rst ixpk= 1011, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 380, 381, 382, &end # # 46 LYS HN 45 VAL MG2 3.50 (# 1012:20 Unique 2.05, 3.08 A) &rst ixpk= 1012, nxpk= 20, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 711, 712, 713, &end # # 23 THR HN 24 VAL MG1 6.00 (# 1013:20 Unique 2.21, 3.08 A) &rst ixpk= 1013, nxpk= 20, iat= 360, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 380, 381, 382, &end # # 42 HIS HD2 24 VAL MG1 6.00 (# 1014:20 Unique 4.92, 5.61 A) &rst ixpk= 1014, nxpk= 20, iat= 658, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 380, 381, 382, &end # # 22 CYS HA 24 VAL MG1 3.50 (# 1015:20 Unique 2.43, 3.08 A) &rst ixpk= 1015, nxpk= 20, iat= 352, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 380, 381, 382, &end # # 24 VAL HA 24 VAL MG1 3.50 (# 1016:20 Unique 3.63, 3.95 A) &rst ixpk= 1016, nxpk= 20, iat= 376, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 380, 381, 382, &end # # 42 HIS HB2 24 VAL MG1 3.50 (# 1017:20 Unique 2.17, 2.77 A) &rst ixpk= 1017, nxpk= 20, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 380, 381, 382, &end # # 42 HIS HB3 24 VAL MG1 3.50 (# 1018:20 Unique 2.04, 2.65 A) &rst ixpk= 1018, nxpk= 20, iat= 650, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 380, 381, 382, &end # # 47 TRP HE1 45 VAL MG2 6.00 (# 1020:20 Unique 2.18, 2.82 A) &rst ixpk= 1020, nxpk= 20, iat= 749, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 711, 712, 713, &end # # 45 VAL HN 45 VAL MG2 3.50 (# 1021:20 Unique 2.08, 2.63 A) &rst ixpk= 1021, nxpk= 20, iat= 701, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 711, 712, 713, &end # # 47 TRP HD1 45 VAL MG2 5.00 (# 1023:20 Unique 3.67, 4.61 A) &rst ixpk= 1023, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 711, 712, 713, &end # # 47 TRP HZ2 45 VAL MG2 5.00 (# 1024:20 Unique 2.22, 3.29 A) &rst ixpk= 1024, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 711, 712, 713, &end # # 44 MET HA 45 VAL MG2 5.00 (# 1025:20 Unique 3.45, 4.33 A) &rst ixpk= 1025, nxpk= 20, iat= 686, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 711, 712, 713, &end # # 0 AMB 20-2:1026 45 VAL MG2 6.00 (# 1026:20 NMR Lookup Data ) &rst ixpk= 1026, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1= 362, 364, 352, igr2= 711, 712, 713, &end # # 0 AMB 20-2:1028 45 VAL MG2 5.00 (# 1028:20 NMR Lookup Data ) &rst ixpk= 1028, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 743, 744, 676, igr2= 711, 712, 713, &end # # 45 VAL HB 45 VAL MG2 2.70 (# 1029:20 Unique 2.39, 2.63 A) &rst ixpk= 1029, nxpk= 20, iat= 705, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 711, 712, 713, &end # # 23 THR HG21 45 VAL MG2 2.70 (# 1030:20 Unique 2.28, 3.39 A) &rst ixpk= 1030, nxpk= 20, iat= 366, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 711, 712, 713, &end # # 0 AMB 20-2:1031 16 VAL MG2 5.00 (# 1031:20 Single Ambig) &rst ixpk= 1031, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 309, 460, igr2= 250, 251, 252, &end # # 32 ILE HN 16 VAL MG2 6.00 (# 1032:20 Unique 4.67, 5.56 A) &rst ixpk= 1032, nxpk= 20, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1033 16 VAL MG2 5.00 (# 1033:20 Resolved postSane ) &rst ixpk= 1033, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 100, 121, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1034 16 VAL MG2 2.70 (# 1034:20 Resolved postSane ) &rst ixpk= 1034, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 240, 135, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1035 16 VAL MG2 5.00 (# 1035:20 NMR Lookup Data ) &rst ixpk= 1035, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 108, 117, igr2= 250, 251, 252, &end # # 15 HIS HA 16 VAL MG2 5.00 (# 1036:20 Unique 3.52, 4.65 A) &rst ixpk= 1036, nxpk= 20, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1037 16 VAL MG2 3.50 (# 1037:20 Resolved postSane ) &rst ixpk= 1037, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 123, 481, igr2= 250, 251, 252, &end # # 17 GLU HA 16 VAL MG2 6.00 (# 1038:20 Unique 4.50, 5.71 A) &rst ixpk= 1038, nxpk= 20, iat= 258, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 250, 251, 252, &end # # 9 CYS HA 16 VAL MG2 6.00 (# 1039:20 Resolved postSane ) &rst ixpk= 1039, nxpk= 20, iat= 137, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 250, 251, 252, &end # # 31 CYS HB2 16 VAL MG2 5.00 (# 1040:20 Unique 2.25, 3.35 A) &rst ixpk= 1040, nxpk= 20, iat= 484, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 250, 251, 252, &end # # 9 CYS HB3 16 VAL MG2 6.00 (# 1041:20 Unique 3.89, 4.69 A) &rst ixpk= 1041, nxpk= 20, iat= 139, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 250, 251, 252, &end # # 31 CYS HB3 16 VAL MG2 5.00 (# 1042:20 Unique 3.67, 4.63 A) &rst ixpk= 1042, nxpk= 20, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1043 16 VAL MG2 3.50 (# 1043:20 Resolved postSane ) &rst ixpk= 1043, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 104, 140, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1044 16 VAL MG2 2.70 (# 1044:20 NMR Lookup Data ) &rst ixpk= 1044, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 295, 105, igr2= 250, 251, 252, &end # # 16 VAL HB 16 VAL MG2 2.70 (# 1045:20 Resolved postSane ) &rst ixpk= 1045, nxpk= 20, iat= 244, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1046 16 VAL MG2 3.50 (# 1046:20 NMR Lookup Data ) &rst ixpk= 1046, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 289, 290, 289, 290, igr2= 250, 251, 252, &end # # 0 AMB 20-2:1048 44 MET ME 3.50 (# 1048:20 Single Ambig) &rst ixpk= 1048, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 460, 309, igr2= 695, 696, 697, &end # # 0 AMB 20-2:1049 44 MET ME 5.00 (# 1049:20 Single Ambig) &rst ixpk= 1049, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 701, 532, 684, igr2= 695, 696, 697, &end # # 22 CYS HN 44 MET ME 3.50 (# 1050:20 Unique 2.87, 3.60 A) &rst ixpk= 1050, nxpk= 20, iat= 350, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 695, 696, 697, &end # # 21 HIS HN 44 MET ME 5.00 (# 1051:20 Unique 2.98, 4.12 A) &rst ixpk= 1051, nxpk= 20, iat= 333, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 0 AMB 20-2:1052 44 MET ME 5.00 (# 1052:20 NMR Lookup Data ) &rst ixpk= 1052, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 717, 360, igr2= 695, 696, 697, &end # # 40 HIS HD2 44 MET ME 5.00 (# 1053:20 Unique 3.95, 4.87 A) &rst ixpk= 1053, nxpk= 20, iat= 627, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 28 TYR HD2 44 MET ME 3.50 (# 1054:20 Resolved postSane ) &rst ixpk= 1054, nxpk= 20, iat= 444, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 695, 696, 697, &end # # 35 TYR HD1 44 MET ME 5.00 (# 1055:20 Unique 2.95, 4.27 A) &rst ixpk= 1055, nxpk= 20, iat= 540, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 29 ASP HA 44 MET ME 3.50 (# 1056:20 Resolved postSane ) &rst ixpk= 1056, nxpk= 20, iat= 450, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 695, 696, 697, &end # # 21 HIS HA 44 MET ME 5.00 (# 1057:20 Unique 3.32, 4.00 A) &rst ixpk= 1057, nxpk= 20, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 44 MET HA 44 MET ME 5.00 (# 1058:20 Unique 4.32, 5.07 A) &rst ixpk= 1058, nxpk= 20, iat= 686, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 22 CYS HA 44 MET ME 3.50 (# 1059:20 Unique 3.77, 4.47 A) &rst ixpk= 1059, nxpk= 20, iat= 352, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 695, 696, 697, &end # # 35 TYR HA 44 MET ME 5.00 (# 1060:20 Resolved postSane ) &rst ixpk= 1060, nxpk= 20, iat= 534, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 0 AMB 20-2:1061 44 MET ME 2.70 (# 1061:20 NMR Lookup Data ) &rst ixpk= 1061, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 691, 355, 354, 618, 619, igr2= 695, 696, 697, &end # # 22 CYS HB- 44 MET ME 3.50 (# 1062:20 Unique 2.90, 5.07 A) &rst ixpk= 1062, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 355, 354, igr2= 695, 696, 697, &end # # 20 TRP HB2 44 MET ME 3.50 (# 1063:20 Resolved postSane ) &rst ixpk= 1063, nxpk= 20, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 695, 696, 697, &end # # 0 AMB 20-2:1064 44 MET ME 2.70 (# 1064:20 Resolved postSane ) &rst ixpk= 1064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 688, 689, 688, 689, igr2= 695, 696, 697, &end # # 30 LEU MDX 44 MET ME 3.50 (# 1066:20 Unique 2.70, 4.79 A) &rst ixpk= 1066, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 469, 470, 471, 473, 474, 475, igr2= 695, 696, 697, &end # # 32 ILE HN 32 ILE MG2 5.00 (# 1075:20 Resolved postSane ) &rst ixpk= 1075, nxpk= 20, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 495, 496, 497, &end # # 33 ASN HN 32 ILE MG2 3.50 (# 1076:20 Unique 3.74, 4.43 A) &rst ixpk= 1076, nxpk= 20, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 495, 496, 497, &end # # 36 ASN HD2- 32 ILE MG2 3.50 (# 1078:20 Resolved postSane ) &rst ixpk= 1078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 562, 563, igr2= 495, 496, 497, &end # # 0 AMB 20-2:1079 32 ILE MG2 3.50 (# 1079:20 NMR Lookup Data ) &rst ixpk= 1079, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 549, 317, igr2= 495, 496, 497, &end # # 0 AMB 20-2:1080 32 ILE MG2 5.00 (# 1080:20 NMR Lookup Data ) &rst ixpk= 1080, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 287, 481, igr2= 495, 496, 497, &end # # 33 ASN HA 32 ILE MG2 5.00 (# 1081:20 Unique 3.59, 4.69 A) &rst ixpk= 1081, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 495, 496, 497, &end # # 32 ILE HA 32 ILE MG2 2.70 (# 1082:20 Unique 2.39, 3.04 A) &rst ixpk= 1082, nxpk= 20, iat= 491, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 495, 496, 497, &end # # 0 AMB 20-2:1083 32 ILE MG2 5.00 (# 1083:20 Resolved postSane ) &rst ixpk= 1083, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 557, 512, 513, 512, 513, igr2= 495, 496, 497, &end # # 0 AMB 20-2:1084 32 ILE MG2 5.00 (# 1084:20 NMR Lookup Data ) &rst ixpk= 1084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 819, 820, 537, igr2= 495, 496, 497, &end # # 0 AMB 20-2:1085 32 ILE MG2 6.00 (# 1085:20 Resolved postSane ) &rst ixpk= 1085, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 731, 730, igr2= 495, 496, 497, &end # # 32 ILE HB 32 ILE MG2 2.70 (# 1086:20 Unique 2.31, 2.67 A) &rst ixpk= 1086, nxpk= 20, iat= 493, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 495, 496, 497, &end # # 32 ILE HG1+ 32 ILE MG2 3.50 (# 1087:20 Unique 2.26, 3.50 A) &rst ixpk= 1087, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 499, 500, igr2= 495, 496, 497, &end # # 32 ILE HG1- 32 ILE MG2 3.50 (# 1088:20 Unique 2.26, 3.50 A) &rst ixpk= 1088, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 499, 500, igr2= 495, 496, 497, &end # # 0 AMB 20-2:1094 30 LEU HB3 5.00 (# 1094:20 NMR Lookup Data ) &rst ixpk= 1094, nxpk= 20, iat= -1, 465, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 479, 522, &end # # 35 TYR HN 30 LEU HB3 6.00 (# 1095:20 Unique 2.22, 2.28 A) &rst ixpk= 1095, nxpk= 20, iat= 532, 465, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:1096 30 LEU HB3 6.00 (# 1096:20 Resolved postSane ) &rst ixpk= 1096, nxpk= 20, iat= -1, 465, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 317, 540, &end # # 28 TYR HE2 30 LEU HB3 6.00 (# 1097:20 Unique 4.94, 5.01 A) &rst ixpk= 1097, nxpk= 20, iat= 442, 465, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HA 30 LEU HB3 3.50 (# 1098:20 Unique 2.55, 2.57 A) &rst ixpk= 1098, nxpk= 20, iat= 462, 465, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 TYR HA 30 LEU HB3 6.00 (# 1099:20 Unique 2.89, 3.02 A) &rst ixpk= 1099, nxpk= 20, iat= 534, 465, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 34 CYS HB2 30 LEU HB3 5.00 (# 1100:20 Unique 2.84, 2.94 A) &rst ixpk= 1100, nxpk= 20, iat= 527, 465, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1101 30 LEU HB3 3.50 (# 1101:20 NMR Lookup Data ) &rst ixpk= 1101, nxpk= 20, iat= -1, 465, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 536, 313, &end # # 30 LEU HG 30 LEU HB3 5.00 (# 1102:20 Resolved postSane ) &rst ixpk= 1102, nxpk= 20, iat= 467, 465, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU MDY 30 LEU HB3 5.00 (# 1104:20 Unique 2.43, 3.19 A) &rst ixpk= 1104, nxpk= 20, iat= -1, 465, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 30 LEU HB3 2.70 (# 1105:20 Unique 2.42, 3.09 A) &rst ixpk= 1105, nxpk= 20, iat= -1, 465, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 469, 470, 471, 473, 474, 475, &end # # 0 AMB 20-2:1106 30 LEU HB2 3.50 (# 1106:20 Single Ambig) &rst ixpk= 1106, nxpk= 20, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 460, 309, &end # # 35 TYR HN 30 LEU HB2 6.00 (# 1107:20 Unique 3.48, 3.56 A) &rst ixpk= 1107, nxpk= 20, iat= 532, 464, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:1108 30 LEU HB2 6.00 (# 1108:20 NMR Lookup Data ) &rst ixpk= 1108, nxpk= 20, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 317, 540, &end # # 28 TYR HE2 30 LEU HB2 6.00 (# 1109:20 Unique 4.34, 4.43 A) &rst ixpk= 1109, nxpk= 20, iat= 442, 464, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HA 30 LEU HB2 3.50 (# 1110:20 Unique 3.03, 3.04 A) &rst ixpk= 1110, nxpk= 20, iat= 462, 464, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 TYR HA 30 LEU HB2 5.00 (# 1111:20 Unique 3.23, 3.38 A) &rst ixpk= 1111, nxpk= 20, iat= 534, 464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HB2 30 LEU HB2 5.00 (# 1112:20 Unique 4.59, 4.68 A) &rst ixpk= 1112, nxpk= 20, iat= 527, 464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1113 30 LEU HB2 2.70 (# 1113:20 NMR Lookup Data ) &rst ixpk= 1113, nxpk= 20, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 536, 313, &end # # 30 LEU HG 30 LEU HB2 3.50 (# 1115:20 Unique 2.46, 2.48 A) &rst ixpk= 1115, nxpk= 20, iat= 467, 464, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU MDY 30 LEU HB2 3.50 (# 1116:20 Unique 3.58, 3.96 A) &rst ixpk= 1116, nxpk= 20, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 30 LEU HB2 2.70 (# 1117:20 Unique 2.46, 3.16 A) &rst ixpk= 1117, nxpk= 20, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 469, 470, 471, 473, 474, 475, &end # # 29 ASP HB3 30 LEU HB2 6.00 (# 1118:20 Resolved postSane ) &rst ixpk= 1118, nxpk= 20, iat= 453, 464, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 20 TRP HE1 32 ILE MD1 5.00 (# 1119:20 Unique 1.78, 2.41 A) &rst ixpk= 1119, nxpk= 20, iat= 319, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 502, 503, 504, &end # # 32 ILE HN 32 ILE MD1 3.50 (# 1120:20 Unique 2.41, 3.41 A) &rst ixpk= 1120, nxpk= 20, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 502, 503, 504, &end # # 33 ASN HN 32 ILE MD1 5.00 (# 1121:20 Unique 5.14, 5.81 A) &rst ixpk= 1121, nxpk= 20, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 502, 503, 504, &end # # 0 AMB 20-2:1122 32 ILE MD1 5.00 (# 1122:20 Resolved postSane ) &rst ixpk= 1122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 271, 815, igr2= 502, 503, 504, &end # # 20 TRP HH2 32 ILE MD1 6.00 (# 1123:20 Unique 4.91, 5.97 A) &rst ixpk= 1123, nxpk= 20, iat= 324, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 502, 503, 504, &end # # 20 TRP HZ2 32 ILE MD1 3.50 (# 1125:20 Unique 2.80, 4.18 A) &rst ixpk= 1125, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 502, 503, 504, &end # # 20 TRP HD1 32 ILE MD1 5.00 (# 1126:20 Unique 2.22, 3.40 A) &rst ixpk= 1126, nxpk= 20, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 502, 503, 504, &end # # 19 ARG HA 32 ILE MD1 5.00 (# 1127:20 Unique 2.36, 3.30 A) &rst ixpk= 1127, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 502, 503, 504, &end # # 52 ASP HA 32 ILE MD1 5.00 (# 1128:20 Unique 3.13, 4.15 A) &rst ixpk= 1128, nxpk= 20, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 502, 503, 504, &end # # 0 AMB 20-2:1129 32 ILE MD1 3.50 (# 1129:20 NMR Lookup Data ) &rst ixpk= 1129, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 275, 491, igr2= 502, 503, 504, &end # # 31 CYS HB3 32 ILE MD1 6.00 (# 1130:20 Unique 5.35, 6.29 A) &rst ixpk= 1130, nxpk= 20, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 502, 503, 504, &end # # 0 AMB 20-2:1131 32 ILE MD1 6.00 (# 1131:20 NMR Lookup Data ) &rst ixpk= 1131, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 819, 820, 537, 313, igr2= 502, 503, 504, &end # # 0 AMB 20-2:1132 32 ILE MD1 5.00 (# 1132:20 Resolved postSane ) &rst ixpk= 1132, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 731, 730, igr2= 502, 503, 504, &end # # 32 ILE HB 32 ILE MD1 3.50 (# 1133:20 Unique 3.78, 4.06 A) &rst ixpk= 1133, nxpk= 20, iat= 493, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 502, 503, 504, &end # # 32 ILE HG1+ 32 ILE MD1 2.70 (# 1134:20 Unique 2.31, 2.67 A) &rst ixpk= 1134, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 499, 500, igr2= 502, 503, 504, &end # # 32 ILE HG1- 32 ILE MD1 2.70 (# 1135:20 Unique 2.31, 2.67 A) &rst ixpk= 1135, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 499, 500, igr2= 502, 503, 504, &end # # 30 LEU HN 29 ASP HB2 3.50 (# 1136:20 Unique 3.36, 3.41 A) &rst ixpk= 1136, nxpk= 20, iat= 460, 452, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1137 29 ASP HB2 6.00 (# 1137:20 NMR Lookup Data ) &rst ixpk= 1137, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 121, 159, 350, &end # # 29 ASP HN 29 ASP HB2 5.00 (# 1138:20 Unique 3.11, 3.18 A) &rst ixpk= 1138, nxpk= 20, iat= 448, 452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ASP HA 29 ASP HB2 3.50 (# 1139:20 Unique 2.98, 3.02 A) &rst ixpk= 1139, nxpk= 20, iat= 450, 452, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HA 29 ASP HB2 5.00 (# 1140:20 Unique 3.19, 3.33 A) &rst ixpk= 1140, nxpk= 20, iat= 137, 452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1142 29 ASP HB2 5.00 (# 1142:20 Resolved postSane ) &rst ixpk= 1142, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 289, 290, 467, &end # # 19 ARG HG+ 29 ASP HB2 5.00 (# 1143:20 Unique 4.96, 5.04 A) &rst ixpk= 1143, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 292, 293, &end # # 16 VAL MG2 29 ASP HB2 5.00 (# 1145:20 Unique 5.49, 6.06 A) &rst ixpk= 1145, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 10 ASN HN 29 ASP HB3 6.00 (# 1146:20 Unique 3.67, 3.81 A) &rst ixpk= 1146, nxpk= 20, iat= 145, 453, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HN 29 ASP HB3 3.50 (# 1147:20 Unique 2.48, 2.69 A) &rst ixpk= 1147, nxpk= 20, iat= 460, 453, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1148 29 ASP HB3 6.00 (# 1148:20 Resolved postSane ) &rst ixpk= 1148, nxpk= 20, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 350, 121, 342, 159, &end # # 29 ASP HN 29 ASP HB3 5.00 (# 1149:20 Unique 3.92, 3.97 A) &rst ixpk= 1149, nxpk= 20, iat= 448, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ASP HA 29 ASP HB3 3.50 (# 1150:20 Unique 2.22, 2.28 A) &rst ixpk= 1150, nxpk= 20, iat= 450, 453, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HA 29 ASP HB3 6.00 (# 1151:20 Unique 2.87, 3.05 A) &rst ixpk= 1151, nxpk= 20, iat= 335, 453, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 CYS HA 29 ASP HB3 5.00 (# 1152:20 Unique 4.01, 4.20 A) &rst ixpk= 1152, nxpk= 20, iat= 137, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 ARG HB+ 29 ASP HB3 5.00 (# 1154:20 Resolved postSane ) &rst ixpk= 1154, nxpk= 20, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 289, 290, &end # # 19 ARG HG+ 29 ASP HB3 5.00 (# 1155:20 Unique 3.42, 3.53 A) &rst ixpk= 1155, nxpk= 20, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 292, 293, &end # # 16 VAL MG2 29 ASP HB3 5.00 (# 1157:20 Unique 5.63, 6.14 A) &rst ixpk= 1157, nxpk= 20, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 10 ASN HN 29 ASP HB2 5.00 (# 1158:20 Unique 2.16, 2.30 A) &rst ixpk= 1158, nxpk= 20, iat= 145, 452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1159 19 ARG HD- 6.00 (# 1159:20 Single Ambig) &rst ixpk= 1159, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 460, 309, igr2= 295, 296, &end # # 0 AMB 20-2:1160 19 ARG HD- 5.00 (# 1160:20 NMR Lookup Data ) &rst ixpk= 1160, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 121, 285, 350, igr2= 295, 296, &end # # 0 AMB 20-2:1161 19 ARG HD- 5.00 (# 1161:20 Resolved postSane ) &rst ixpk= 1161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 108, 747, igr2= 295, 296, &end # # 7 TYR HB2 19 ARG HD- 5.00 (# 1163:20 Resolved postSane ) &rst ixpk= 1163, nxpk= 20, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 295, 296, &end # # 0 AMB 20-2:1164 19 ARG HD- 2.70 (# 1164:20 NMR Lookup Data ) &rst ixpk= 1164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 289, 290, 292, igr2= 295, 296, &end # # 19 ARG HG+ 19 ARG HD- 5.00 (# 1165:20 Unique 2.25, 2.31 A) &rst ixpk= 1165, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 292, 293, igr2= 295, 296, &end # # 16 VAL MG2 19 ARG HD- 5.00 (# 1166:20 Unique 3.97, 4.47 A) &rst ixpk= 1166, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 250, 251, 252, igr2= 295, 296, &end # # 0 AMB 20-2:1167 19 ARG HD+ 6.00 (# 1167:20 Single Ambig) &rst ixpk= 1167, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 460, 309, igr2= 295, 296, &end # # 8 THR HN 19 ARG HD+ 5.00 (# 1168:20 Unique 2.43, 2.72 A) &rst ixpk= 1168, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 295, 296, &end # # 0 AMB 20-2:1169 19 ARG HD+ 5.00 (# 1169:20 Resolved postSane ) &rst ixpk= 1169, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 108, 117, igr2= 295, 296, &end # # 7 TYR HB2 19 ARG HD+ 5.00 (# 1171:20 Unique 2.26, 2.43 A) &rst ixpk= 1171, nxpk= 20, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 295, 296, &end # # 19 ARG HG+ 19 ARG HD+ 3.50 (# 1174:20 Unique 2.96, 2.98 A) &rst ixpk= 1174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 292, 293, igr2= 295, 296, &end # # 0 AMB 20-2:1175 19 ARG HD+ 2.70 (# 1175:20 NMR Lookup Data ) &rst ixpk= 1175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 289, 290, 292, igr2= 295, 296, &end # # 16 VAL MG2 19 ARG HD+ 3.50 (# 1176:20 Unique 3.29, 3.57 A) &rst ixpk= 1176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 250, 251, 252, igr2= 295, 296, &end # # 49 LEU HN 0 AMB 20-1:1177 3.50 (# 1177:20 Single Ambig) &rst ixpk= 1177, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 774, 775, 774, 775, &end # # 51 LEU HN 0 AMB 20-1:1178 3.50 (# 1178:20 Single Ambig) &rst ixpk= 1178, nxpk= 20, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 800, 801, 800, 801, &end # # 52 ASP HN 0 AMB 20-1:1179 5.00 (# 1179:20 Single Ambig) &rst ixpk= 1179, nxpk= 20, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 800, 801, 800, 801, &end # # 49 LEU HA 0 AMB 20-1:1180 2.70 (# 1180:20 Resolved postSane ) &rst ixpk= 1180, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr2= 774, 775, 774, 775, 800, 801, 800, 801, &end # # 0 AMB 20-2:1181 0 AMB 20-1:1181 5.00 (# 1181:20 NMR Lookup Data ) &rst ixpk= 1181, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.10, r4=11.60, igr1= 275, 792, 766, 273, 42, 791, igr2= 800, 801, 800, 801, 800, 801, 800, 801, 774, 775, 774, 775, 800, 801, 774, 775, 774, 775, 774, 775, &end # # 5 PHE HB- 0 AMB 20-1:1182 2.70 (# 1182:20 Single Ambig) &rst ixpk= 1182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 68, 69, igr2= 774, 775, 774, 775, &end # # 0 AMB 20-2:1183 0 AMB 20-1:1183 2.70 (# 1183:20 NMR Lookup Data ) &rst ixpk= 1183, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.18, r4= 6.68, igr1= 779, 780, 781, 809, 810, 811, 805, 806, 807, 783, 784, 785, igr2= 774, 775, 774, 775, 800, 801, 800, 801, 800, 801, 774, 775, &end # # 10 ASN HN 10 ASN HB- 3.50 (# 1184:20 Unique 2.30, 2.52 A) &rst ixpk= 1184, nxpk= 20, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 149, 150, &end # # 11 GLU HN 10 ASN HB- 5.00 (# 1185:20 Unique 3.06, 3.64 A) &rst ixpk= 1185, nxpk= 20, iat= 159, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 149, 150, &end # # 0 AMB 20-2:1186 10 ASN HB- 3.50 (# 1186:20 NMR Lookup Data ) &rst ixpk= 1186, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 448, 154, 155, igr2= 149, 150, &end # # 10 ASN HD2- 10 ASN HB- 5.00 (# 1187:20 Unique 2.14, 3.34 A) &rst ixpk= 1187, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 154, 155, igr2= 149, 150, &end # # 0 AMB 20-2:1188 10 ASN HB- 5.00 (# 1188:20 Single Ambig) &rst ixpk= 1188, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 437, 442, igr2= 149, 150, &end # # 10 ASN HA 10 ASN HB- 5.00 (# 1189:20 Unique 2.48, 2.77 A) &rst ixpk= 1189, nxpk= 20, iat= 147, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 149, 150, &end # # 30 LEU MDY 10 ASN HB- 5.00 (# 1191:20 Unique 3.25, 5.07 A) &rst ixpk= 1191, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 469, 470, 471, 473, 474, 475, igr2= 149, 150, &end # # 21 HIS HN 0 AMB 20-1:1192 6.00 (# 1192:20 Single Ambig) &rst ixpk= 1192, nxpk= 20, iat= 333, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 688, 689, 688, 689, &end # # 44 MET HN 44 MET HB- 3.50 (# 1193:20 Resolved postSane ) &rst ixpk= 1193, nxpk= 20, iat= 684, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 688, 689, &end # # 21 HIS HD2 0 AMB 20-1:1194 5.00 (# 1194:20 Single Ambig) &rst ixpk= 1194, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 688, 689, 688, 689, &end # # 0 AMB 20-2:1195 44 MET HB- 5.00 (# 1195:20 NMR Lookup Data ) &rst ixpk= 1195, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 542, 645, 547, igr2= 688, 689, &end # # 44 MET HA 0 AMB 20-1:1196 3.50 (# 1196:20 Single Ambig) &rst ixpk= 1196, nxpk= 20, iat= 686, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 688, 689, 688, 689, &end # # 22 CYS HA 0 AMB 20-1:1197 5.00 (# 1197:20 Single Ambig) &rst ixpk= 1197, nxpk= 20, iat= 352, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 688, 689, 688, 689, &end # # 43 LYS HA 0 AMB 20-1:1198 5.00 (# 1198:20 Single Ambig) &rst ixpk= 1198, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 688, 689, 688, 689, &end # # 44 MET HG2 0 AMB 20-1:1199 2.70 (# 1199:20 Single Ambig) &rst ixpk= 1199, nxpk= 20, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr2= 688, 689, 688, 689, &end # # 20 TRP HB3 0 AMB 20-1:1200 3.50 (# 1200:20 Single Ambig) &rst ixpk= 1200, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 688, 689, 688, 689, &end # # 44 MET ME 0 AMB 20-1:1201 2.70 (# 1201:20 Single Ambig) &rst ixpk= 1201, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 695, 696, 697, igr2= 688, 689, 688, 689, &end # # 20 TRP HE1 32 ILE HB 6.00 (# 1202:20 Unique 3.82, 3.92 A) &rst ixpk= 1202, nxpk= 20, iat= 319, 493, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 32 ILE HN 32 ILE HB 3.50 (# 1203:20 Unique 2.84, 2.90 A) &rst ixpk= 1203, nxpk= 20, iat= 489, 493, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 ASN HN 32 ILE HB 3.50 (# 1204:20 Unique 2.40, 2.43 A) &rst ixpk= 1204, nxpk= 20, iat= 508, 493, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1205 32 ILE HB 5.00 (# 1205:20 Resolved postSane ) &rst ixpk= 1205, nxpk= 20, iat= -1, 493, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 562, 563, 322, &end # # 20 TRP HD1 32 ILE HB 6.00 (# 1206:20 Resolved postSane ) &rst ixpk= 1206, nxpk= 20, iat= 317, 493, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:1207 32 ILE HB 5.00 (# 1207:20 Resolved postSane ) &rst ixpk= 1207, nxpk= 20, iat= -1, 493, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 481, 287, &end # # 32 ILE HA 32 ILE HB 3.50 (# 1208:20 Unique 2.93, 2.96 A) &rst ixpk= 1208, nxpk= 20, iat= 491, 493, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1209 32 ILE HB 5.00 (# 1209:20 NMR Lookup Data ) &rst ixpk= 1209, nxpk= 20, iat= -1, 493, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 512, 513, 512, 513, 483, &end # # 32 ILE HG1- 32 ILE HB 3.50 (# 1211:20 Unique 2.31, 2.42 A) &rst ixpk= 1211, nxpk= 20, iat= -1, 493, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 499, 500, &end # # 32 ILE MG2 32 ILE HB 2.70 (# 1212:20 Unique 2.31, 2.67 A) &rst ixpk= 1212, nxpk= 20, iat= -1, 493, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 495, 496, 497, &end # # 32 ILE MD1 32 ILE HB 3.50 (# 1213:20 Resolved postSane ) &rst ixpk= 1213, nxpk= 20, iat= -1, 493, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 502, 503, 504, &end # # 17 GLU HN 17 GLU HG2 6.00 (# 1221:20 Unique 2.01, 2.24 A) &rst ixpk= 1221, nxpk= 20, iat= 256, 263, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 18 THR HN 0 AMB 20-1:1222 5.00 (# 1222:20 Single Ambig) &rst ixpk= 1222, nxpk= 20, iat= 271, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 263, 264, &end # # 0 AMB 20-2:1225 0 AMB 20-1:1225 6.00 (# 1225:20 NMR Lookup Data ) &rst ixpk= 1225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 483, 68, 69, igr2= 263, 264, &end # # 17 GLU HB- 0 AMB 20-1:1226 2.70 (# 1226:20 Single Ambig) &rst ixpk= 1226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 260, 261, igr2= 264, 263, &end # # 51 LEU MDY 0 AMB 20-1:1227 3.50 (# 1227:20 Single Ambig) &rst ixpk= 1227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 805, 806, 807, 809, 810, 811, igr2= 264, 263, &end # # 6 VAL MG2 0 AMB 20-1:1228 5.00 (# 1228:20 Single Ambig) &rst ixpk= 1228, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 94, 95, 96, igr2= 263, 264, &end # # 11 GLU HN 0 AMB 20-1:1229 5.00 (# 1229:20 Single Ambig) &rst ixpk= 1229, nxpk= 20, iat= 159, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 166, 167, &end # # 0 AMB 20-2:1230 0 AMB 20-1:1230 5.00 (# 1230:20 NMR Lookup Data ) &rst ixpk= 1230, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 240, 174, igr2= 244, 166, 167, &end # # 31 CYS HA 16 VAL HB 5.00 (# 1232:20 Resolved postSane ) &rst ixpk= 1232, nxpk= 20, iat= 481, 244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 GLU HA 0 AMB 20-1:1233 3.50 (# 1233:20 Single Ambig) &rst ixpk= 1233, nxpk= 20, iat= 161, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 166, 167, &end # # 31 CYS HB3 16 VAL HB 3.50 (# 1234:20 Unique 2.72, 3.01 A) &rst ixpk= 1234, nxpk= 20, iat= 483, 244, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1235 0 AMB 20-1:1235 5.00 (# 1235:20 Resolved postSane ) &rst ixpk= 1235, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 149, 150, 149, 150, igr2= 166, 167, &end # # 0 AMB 20-2:1236 0 AMB 20-1:1236 6.00 (# 1236:20 Resolved postSane ) &rst ixpk= 1236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 585, 586, 585, 586, 585, 586, igr2= 167, 166, &end # # 38 LYS HD- 11 GLU HG1 5.00 (# 1237:20 Resolved postSane ) &rst ixpk= 1237, nxpk= 20, iat= -1, 167, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 591, 592, &end # # 0 AMB 20-2:1238 0 AMB 20-1:1238 3.50 (# 1238:20 Resolved postSane ) &rst ixpk= 1238, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 589, 588, igr2= 167, 166, &end # # 30 LEU MDY 0 AMB 20-1:1239 2.70 (# 1239:20 Single Ambig) &rst ixpk= 1239, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 469, 470, 471, 473, 474, 475, igr2= 167, 166, &end # # 16 VAL MG1 16 VAL HB 2.70 (# 1240:20 Unique 2.18, 2.66 A) &rst ixpk= 1240, nxpk= 20, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 246, 247, 248, &end # # 16 VAL MG2 16 VAL HB 3.50 (# 1241:20 Unique 2.44, 2.68 A) &rst ixpk= 1241, nxpk= 20, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 250, 251, 252, &end # # 0 AMB 20-2:1255 45 VAL HB 5.00 (# 1255:20 Single Ambig) &rst ixpk= 1255, nxpk= 20, iat= -1, 705, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 749, 333, &end # # 45 VAL HN 45 VAL HB 3.50 (# 1256:20 Unique 3.49, 3.50 A) &rst ixpk= 1256, nxpk= 20, iat= 701, 705, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 LYS HN 45 VAL HB 3.50 (# 1257:20 Unique 2.72, 2.76 A) &rst ixpk= 1257, nxpk= 20, iat= 717, 705, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 TRP HD1 45 VAL HB 5.00 (# 1258:20 Unique 4.89, 5.01 A) &rst ixpk= 1258, nxpk= 20, iat= 747, 705, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HA 45 VAL HB 6.00 (# 1259:20 Unique 5.56, 5.60 A) &rst ixpk= 1259, nxpk= 20, iat= 686, 705, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 45 VAL HA 45 VAL HB 3.50 (# 1260:20 Unique 2.69, 2.72 A) &rst ixpk= 1260, nxpk= 20, iat= 703, 705, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HB+ 45 VAL HB 6.00 (# 1261:20 Unique 4.10, 5.03 A) &rst ixpk= 1261, nxpk= 20, iat= -1, 705, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 337, 338, &end # # 23 THR HG21 45 VAL HB 5.00 (# 1262:20 Unique 4.85, 4.89 A) &rst ixpk= 1262, nxpk= 20, iat= 366, 705, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 VAL MG2 45 VAL HB 2.70 (# 1263:20 Resolved postSane ) &rst ixpk= 1263, nxpk= 20, iat= -1, 705, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 711, 712, 713, &end # # 24 VAL HN 24 VAL HB 2.70 (# 1264:20 Unique 1.97, 2.03 A) &rst ixpk= 1264, nxpk= 20, iat= 374, 378, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 25 CYS HN 24 VAL HB 3.50 (# 1265:20 Unique 3.19, 3.23 A) &rst ixpk= 1265, nxpk= 20, iat= 390, 378, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 THR HN 24 VAL HB 6.00 (# 1266:20 Unique 3.37, 3.42 A) &rst ixpk= 1266, nxpk= 20, iat= 360, 378, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL HA 24 VAL HB 3.50 (# 1267:20 Unique 2.31, 2.33 A) &rst ixpk= 1267, nxpk= 20, iat= 376, 378, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HB2 24 VAL HB 5.00 (# 1268:20 Unique 3.94, 4.08 A) &rst ixpk= 1268, nxpk= 20, iat= 649, 378, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 HIS HB3 24 VAL HB 3.50 (# 1269:20 Unique 2.92, 2.97 A) &rst ixpk= 1269, nxpk= 20, iat= 650, 378, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 MET HG1 24 VAL HB 5.00 (# 1270:20 Unique edited 5.04, 5.09 A) &rst ixpk= 1270, nxpk= 20, iat= 692, 378, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 VAL MG1 24 VAL HB 2.70 (# 1271:20 Unique 1.98, 2.43 A) &rst ixpk= 1271, nxpk= 20, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 380, 381, 382, &end # # 24 VAL MG2 24 VAL HB 2.70 (# 1272:20 Unique 2.25, 2.66 A) &rst ixpk= 1272, nxpk= 20, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 384, 385, 386, &end # # 7 TYR HN 6 VAL HB 5.00 (# 1289:20 Unique 3.93, 4.11 A) &rst ixpk= 1289, nxpk= 20, iat= 100, 88, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 VAL HN 6 VAL HB 3.50 (# 1290:20 Unique 1.87, 1.96 A) &rst ixpk= 1290, nxpk= 20, iat= 84, 88, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 PHE HE 6 VAL HB 5.00 (# 1291:20 Unique 2.99, 5.23 A) &rst ixpk= 1291, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 74, 78, &end # # 5 PHE HD 6 VAL HB 6.00 (# 1292:20 Unique 2.65, 4.79 A) &rst ixpk= 1292, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 72, 80, &end # # 0 AMB 20-2:1294 6 VAL HB 5.00 (# 1294:20 Resolved postSane ) &rst ixpk= 1294, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 13, 66, &end # # 0 AMB 20-2:1295 6 VAL HB 6.00 (# 1295:20 NMR Lookup Data ) &rst ixpk= 1295, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 50, 51, 227, 228, 227, 228, &end # # 3 ASP HB- 6 VAL HB 5.00 (# 1296:20 Unique 2.05, 2.90 A) &rst ixpk= 1296, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 32, 33, &end # # 6 VAL MG2 6 VAL HB 2.70 (# 1297:20 Resolved postSane ) &rst ixpk= 1297, nxpk= 20, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 94, 95, 96, &end # # 44 MET HN 44 MET HG1 3.50 (# 1298:20 Unique 2.84, 2.91 A) &rst ixpk= 1298, nxpk= 20, iat= 684, 692, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 THR HN 44 MET HG1 5.00 (# 1299:20 Unique 3.78, 3.84 A) &rst ixpk= 1299, nxpk= 20, iat= 360, 692, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HN 44 MET HG1 6.00 (# 1300:20 Unique 4.35, 4.40 A) &rst ixpk= 1300, nxpk= 20, iat= 350, 692, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 40 HIS HD2 44 MET HG1 6.00 (# 1301:20 Unique 4.09, 4.32 A) &rst ixpk= 1301, nxpk= 20, iat= 627, 692, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HD2 44 MET HG1 6.00 (# 1302:20 Unique 6.15, 6.18 A) &rst ixpk= 1302, nxpk= 20, iat= 346, 692, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:1303 44 MET HG1 5.00 (# 1303:20 Resolved postSane ) &rst ixpk= 1303, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 542, &end # # 44 MET HA 44 MET HG1 3.50 (# 1304:20 Unique 2.56, 2.61 A) &rst ixpk= 1304, nxpk= 20, iat= 686, 692, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HA 44 MET HG1 3.50 (# 1305:20 Unique 2.40, 2.44 A) &rst ixpk= 1305, nxpk= 20, iat= 352, 692, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HB- 44 MET HG1 5.00 (# 1307:20 Unique 4.30, 4.67 A) &rst ixpk= 1307, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 44 MET ME 44 MET HG1 3.50 (# 1308:20 Unique 3.53, 3.91 A) &rst ixpk= 1308, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 695, 696, 697, &end # # 0 AMB 20-2:1309 44 MET HG1 5.00 (# 1309:20 Resolved postSane ) &rst ixpk= 1309, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 370, 366, &end # # 0 AMB 20-2:1310 44 MET HG1 6.00 (# 1310:20 NMR Lookup Data ) &rst ixpk= 1310, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 378, 721, &end # # 0 AMB 20-2:1311 0 AMB 20-1:1311 5.00 (# 1311:20 Double Ambig) &rst ixpk= 1311, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 309, 460, igr2= 289, 290, 289, 290, &end # # 19 ARG HN 19 ARG HB+ 6.00 (# 1312:20 Resolved postSane ) &rst ixpk= 1312, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 289, 290, &end # # 0 AMB 20-2:1313 0 AMB 20-1:1313 3.50 (# 1313:20 Resolved postSane ) &rst ixpk= 1313, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 287, 481, igr2= 289, 290, 289, 290, &end # # 0 AMB 20-2:1314 0 AMB 20-1:1314 6.00 (# 1314:20 NMR Lookup Data ) &rst ixpk= 1314, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 104, 313, igr2= 289, 290, 289, 290, &end # # 19 ARG HD- 19 ARG HB+ 3.50 (# 1315:20 Unique 2.10, 2.57 A) &rst ixpk= 1315, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 289, 290, &end # # 19 ARG HD+ 19 ARG HB+ 3.50 (# 1316:20 Unique 2.47, 2.67 A) &rst ixpk= 1316, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 289, 290, &end # # 16 VAL MG2 19 ARG HB+ 3.50 (# 1317:20 Unique 2.17, 3.33 A) &rst ixpk= 1317, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 250, 251, 252, igr2= 289, 290, &end # # 0 AMB 20-2:1318 19 ARG HB- 3.50 (# 1318:20 Single Ambig) &rst ixpk= 1318, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 309, 460, igr2= 289, 290, &end # # 19 ARG HN 19 ARG HB- 5.00 (# 1319:20 Resolved postSane ) &rst ixpk= 1319, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 289, 290, &end # # 0 AMB 20-2:1320 19 ARG HB- 3.50 (# 1320:20 Resolved postSane ) &rst ixpk= 1320, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 287, 481, igr2= 289, 290, &end # # 0 AMB 20-2:1321 19 ARG HB- 5.00 (# 1321:20 NMR Lookup Data ) &rst ixpk= 1321, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 104, 313, igr2= 289, 290, &end # # 19 ARG HD- 19 ARG HB- 3.50 (# 1322:20 Unique 2.10, 2.57 A) &rst ixpk= 1322, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 289, 290, &end # # 19 ARG HD+ 19 ARG HB- 3.50 (# 1323:20 Unique 2.47, 2.67 A) &rst ixpk= 1323, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 289, 290, &end # # 16 VAL MG2 19 ARG HB- 3.50 (# 1324:20 Unique 2.17, 3.33 A) &rst ixpk= 1324, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 250, 251, 252, igr2= 289, 290, &end # # 44 MET HN 43 LYS HB2 5.00 (# 1325:20 Unique 4.16, 4.20 A) &rst ixpk= 1325, nxpk= 20, iat= 684, 666, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HN 43 LYS HB2 3.50 (# 1326:20 Unique 2.48, 2.54 A) &rst ixpk= 1326, nxpk= 20, iat= 662, 666, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 LYS HA 43 LYS HB2 3.50 (# 1327:20 Unique 2.43, 2.48 A) &rst ixpk= 1327, nxpk= 20, iat= 664, 666, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1328 43 LYS HB2 5.00 (# 1328:20 NMR Lookup Data ) &rst ixpk= 1328, nxpk= 20, iat= -1, 666, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 675, 676, &end # # 43 LYS HG+ 43 LYS HB2 2.70 (# 1329:20 Unique 2.35, 2.37 A) &rst ixpk= 1329, nxpk= 20, iat= -1, 666, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 669, 670, &end # # 24 VAL MG1 43 LYS HB2 5.00 (# 1330:20 Unique 4.67, 5.73 A) &rst ixpk= 1330, nxpk= 20, iat= -1, 666, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 380, 381, 382, &end # # 44 MET HN 43 LYS HB3 5.00 (# 1331:20 Unique 3.99, 4.05 A) &rst ixpk= 1331, nxpk= 20, iat= 684, 667, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HN 43 LYS HB3 3.50 (# 1332:20 Unique 2.66, 2.73 A) &rst ixpk= 1332, nxpk= 20, iat= 662, 667, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 LYS HA 43 LYS HB3 3.50 (# 1333:20 Unique 2.95, 2.97 A) &rst ixpk= 1333, nxpk= 20, iat= 664, 667, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1334 43 LYS HB3 3.50 (# 1334:20 NMR Lookup Data ) &rst ixpk= 1334, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 675, 676, &end # # 0 AMB 20-2:1335 43 LYS HB3 3.50 (# 1335:20 Resolved postSane ) &rst ixpk= 1335, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 370, 670, &end # # 24 VAL MG1 43 LYS HB3 5.00 (# 1336:20 Unique 3.73, 4.68 A) &rst ixpk= 1336, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 380, 381, 382, &end # # 47 TRP HN 46 LYS HB2 5.00 (# 1347:20 Unique 3.62, 3.65 A) &rst ixpk= 1347, nxpk= 20, iat= 739, 721, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 LYS HN 46 LYS HB2 3.50 (# 1348:20 Unique 3.23, 3.28 A) &rst ixpk= 1348, nxpk= 20, iat= 717, 721, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 LYS HE+ 46 LYS HB2 5.00 (# 1350:20 Resolved postSane ) &rst ixpk= 1350, nxpk= 20, iat= -1, 721, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 730, 731, &end # # 46 LYS HG- 46 LYS HB2 3.50 (# 1351:20 Unique 2.86, 2.89 A) &rst ixpk= 1351, nxpk= 20, iat= -1, 721, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 724, 725, &end # # 46 LYS HG+ 46 LYS HB2 3.50 (# 1352:20 Unique 2.12, 2.19 A) &rst ixpk= 1352, nxpk= 20, iat= -1, 721, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 724, 725, &end # # 46 LYS HN 46 LYS HB3 5.00 (# 1361:20 Unique 3.58, 3.61 A) &rst ixpk= 1361, nxpk= 20, iat= 717, 722, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 LYS HA 46 LYS HB3 6.00 (# 1362:20 Unique 2.99, 3.00 A) &rst ixpk= 1362, nxpk= 20, iat= 719, 722, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 46 LYS HG- 46 LYS HB3 5.00 (# 1364:20 Unique 2.91, 2.96 A) &rst ixpk= 1364, nxpk= 20, iat= -1, 722, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 724, 725, &end # # 46 LYS HG+ 46 LYS HB3 5.00 (# 1365:20 Unique 2.78, 2.86 A) &rst ixpk= 1365, nxpk= 20, iat= -1, 722, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 724, 725, &end # # 11 GLU HN 11 GLU HB2 5.00 (# 1369:20 Unique 2.46, 2.50 A) &rst ixpk= 1369, nxpk= 20, iat= 159, 163, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 CYS HN 11 GLU HB2 3.50 (# 1370:20 Unique 2.86, 2.89 A) &rst ixpk= 1370, nxpk= 20, iat= 174, 163, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HN 11 GLU HB2 6.00 (# 1371:20 Unique 4.83, 4.88 A) &rst ixpk= 1371, nxpk= 20, iat= 184, 163, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 11 GLU HA 11 GLU HB2 3.50 (# 1372:20 Unique 2.99, 3.00 A) &rst ixpk= 1372, nxpk= 20, iat= 161, 163, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 CYS HB2 11 GLU HB2 5.00 (# 1373:20 Resolved postSane ) &rst ixpk= 1373, nxpk= 20, iat= 527, 163, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 CYS HB- 11 GLU HB2 5.00 (# 1375:20 edited Resolved postSane ) &rst ixpk= 1375, nxpk= 20, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 178, &end # # 0 AMB 20-2:1376 11 GLU HB2 6.00 (# 1376:20 NMR Lookup Data ) &rst ixpk= 1376, nxpk= 20, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 591, 592, 194, 195, &end # # 0 AMB 20-2:1377 11 GLU HB2 5.00 (# 1377:20 NMR Lookup Data ) &rst ixpk= 1377, nxpk= 20, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 589, 467, 588, &end # # 30 LEU MDY 11 GLU HB2 3.50 (# 1378:20 Unique 2.57, 2.77 A) &rst ixpk= 1378, nxpk= 20, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 11 GLU HN 11 GLU HB3 3.50 (# 1379:20 Unique 3.70, 3.74 A) &rst ixpk= 1379, nxpk= 20, iat= 159, 164, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HN 11 GLU HB3 3.50 (# 1380:20 Unique 3.49, 3.55 A) &rst ixpk= 1380, nxpk= 20, iat= 174, 164, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 THR HN 17 GLU HB+ 5.00 (# 1381:20 Unique 1.88, 3.20 A) &rst ixpk= 1381, nxpk= 20, iat= 271, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 260, 261, &end # # 0 AMB 20-2:1382 0 AMB 20-1:1382 3.50 (# 1382:20 NMR Lookup Data ) &rst ixpk= 1382, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 258, 161, igr2= 260, 261, 164, &end # # 5 PHE HB+ 17 GLU HB+ 5.00 (# 1383:20 Unique 3.00, 4.97 A) &rst ixpk= 1383, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 68, 69, igr2= 260, 261, &end # # 34 CYS HB3 11 GLU HB3 3.50 (# 1384:20 Unique 4.23, 4.36 A) &rst ixpk= 1384, nxpk= 20, iat= 526, 164, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1387 0 AMB 20-1:1387 5.00 (# 1387:20 Resolved postSane ) &rst ixpk= 1387, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.55, r4= 9.05, igr1= 800, 801, 800, 801, 591, igr2= 260, 261, 260, 261, 164, &end # # 0 AMB 20-2:1388 11 GLU HB3 6.00 (# 1388:20 Resolved postSane ) &rst ixpk= 1388, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 589, 588, &end # # 30 LEU MDY 11 GLU HB3 3.50 (# 1389:20 Unique 3.91, 4.15 A) &rst ixpk= 1389, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 0 AMB 20-2:1390 0 AMB 20-1:1390 6.00 (# 1390:20 NMR Lookup Data ) &rst ixpk= 1390, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1= 277, 278, 279, 469, 470, 471, igr2= 260, 261, 164, &end # # 26 GLU HN 0 AMB 20-1:1391 3.50 (# 1391:20 Single Ambig) &rst ixpk= 1391, nxpk= 20, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 404, 405, 404, 405, &end # # 0 AMB 20-2:1392 0 AMB 20-1:1392 5.00 (# 1392:20 NMR Lookup Data ) &rst ixpk= 1392, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 429, 417, igr2= 404, 405, 404, 405, 404, 405, &end # # 26 GLU HA 0 AMB 20-1:1393 2.70 (# 1393:20 Single Ambig) &rst ixpk= 1393, nxpk= 20, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr2= 404, 405, 404, 405, &end # # 25 CYS HB+ 26 GLU HB- 5.00 (# 1394:20 Resolved postSane ) &rst ixpk= 1394, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 395, 394, igr2= 404, 405, &end # # 27 ASP HB2 0 AMB 20-1:1395 5.00 (# 1395:20 Resolved postSane ) &rst ixpk= 1395, nxpk= 20, iat= 419, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 404, 405, 404, 405, &end # # 0 AMB 20-2:1396 0 AMB 20-1:1396 2.70 (# 1396:20 NMR Lookup Data ) &rst ixpk= 1396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 407, 408, igr2= 404, 405, 404, 405, 404, 405, &end # # 0 AMB 20-2:1397 2 GLN HB+ 5.00 (# 1397:20 NMR Lookup Data ) &rst ixpk= 1397, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 23, 24, 110, igr2= 15, 16, &end # # 2 GLN HA 2 GLN HB+ 5.00 (# 1398:20 Unique 2.37, 2.66 A) &rst ixpk= 1398, nxpk= 20, iat= 13, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 15, 16, &end # # 0 AMB 20-2:1399 2 GLN HB- 5.00 (# 1399:20 NMR Lookup Data ) &rst ixpk= 1399, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 23, 24, 110, igr2= 15, 16, &end # # 2 GLN HA 2 GLN HB- 5.00 (# 1400:20 Unique 2.37, 2.66 A) &rst ixpk= 1400, nxpk= 20, iat= 13, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 15, 16, &end # # 5 PHE HN 0 AMB 20-1:1407 6.00 (# 1407:20 Single Ambig) &rst ixpk= 1407, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 44, 45, 44, 45, &end # # 4 ARG HA 0 AMB 20-1:1408 5.00 (# 1408:20 Single Ambig) &rst ixpk= 1408, nxpk= 20, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 44, 45, 44, 45, &end # # 0 AMB 20-2:1409 0 AMB 20-1:1409 3.50 (# 1409:20 NMR Lookup Data ) &rst ixpk= 1409, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 50, 51, igr2= 44, 45, 44, 45, 44, 45, &end # # 0 AMB 20-2:1413 0 AMB 20-1:1413 5.00 (# 1413:20 NMR Lookup Data ) &rst ixpk= 1413, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 719, 766, igr2= 728, 727, &end # # 46 LYS HB3 0 AMB 20-1:1417 2.70 (# 1417:20 Single Ambig) &rst ixpk= 1417, nxpk= 20, iat= 722, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 727, 728, &end # # 46 LYS HG+ 0 AMB 20-1:1419 5.00 (# 1419:20 Single Ambig) &rst ixpk= 1419, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 724, 725, igr2= 727, 728, &end # # 20 TRP HE1 0 AMB 20-1:1420 6.00 (# 1420:20 Single Ambig) &rst ixpk= 1420, nxpk= 20, iat= 319, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 727, 728, &end # # 49 LEU HN 46 LYS HD+ 5.00 (# 1421:20 edited Resolved postSane ) &rst ixpk= 1421, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 727, 728, &end # # 20 TRP HH2 46 LYS HD- 5.00 (# 1422:20 Unique 2.71, 2.93 A) &rst ixpk= 1422, nxpk= 20, iat= 324, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 727, 728, &end # # 20 TRP HZ2 0 AMB 20-1:1424 6.00 (# 1424:20 Single Ambig) &rst ixpk= 1424, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 727, 728, &end # # 0 AMB 20-2:1426 0 AMB 20-1:1426 6.00 (# 1426:20 Resolved postSane ) &rst ixpk= 1426, nxpk= 20, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 728, 727, &end # # 0 AMB 20-2:1427 0 AMB 20-1:1427 3.50 (# 1427:20 NMR Lookup Data ) &rst ixpk= 1427, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 730, 731, igr2= 728, 727, &end # # 46 LYS HG- 0 AMB 20-1:1428 2.70 (# 1428:20 Single Ambig) &rst ixpk= 1428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 724, 725, igr2= 728, 727, &end # # 13 LYS HN 13 LYS HB2 5.00 (# 1429:20 Unique 3.62, 3.76 A) &rst ixpk= 1429, nxpk= 20, iat= 184, 188, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 LYS HA 13 LYS HB2 3.50 (# 1430:20 Unique 3.01, 3.04 A) &rst ixpk= 1430, nxpk= 20, iat= 186, 188, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HD+ 13 LYS HB2 5.00 (# 1432:20 Resolved postSane ) &rst ixpk= 1432, nxpk= 20, iat= -1, 188, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 194, 195, &end # # 13 LYS HG- 13 LYS HB2 3.50 (# 1433:20 Unique 2.36, 2.45 A) &rst ixpk= 1433, nxpk= 20, iat= -1, 188, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 191, 192, &end # # 8 THR MG2 13 LYS HB2 6.00 (# 1434:20 Unique 5.51, 6.28 A) &rst ixpk= 1434, nxpk= 20, iat= -1, 188, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 127, 128, 129, &end # # 13 LYS HN 13 LYS HB3 5.00 (# 1435:20 Unique 4.04, 4.10 A) &rst ixpk= 1435, nxpk= 20, iat= 184, 189, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 LYS HA 13 LYS HB3 3.50 (# 1436:20 Unique 2.33, 2.43 A) &rst ixpk= 1436, nxpk= 20, iat= 186, 189, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1438 13 LYS HB3 5.00 (# 1438:20 NMR Lookup Data ) &rst ixpk= 1438, nxpk= 20, iat= -1, 189, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 194, 195, &end # # 13 LYS HG- 13 LYS HB3 5.00 (# 1439:20 Unique 2.30, 2.68 A) &rst ixpk= 1439, nxpk= 20, iat= -1, 189, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 191, 192, &end # # 8 THR MG2 13 LYS HB3 6.00 (# 1440:20 Unique 4.45, 5.28 A) &rst ixpk= 1440, nxpk= 20, iat= -1, 189, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 127, 128, 129, &end # # 20 TRP HE1 32 ILE HG1+ 6.00 (# 1441:20 Unique 3.24, 3.64 A) &rst ixpk= 1441, nxpk= 20, iat= 319, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 499, 500, &end # # 32 ILE HN 32 ILE HG1+ 3.50 (# 1442:20 Unique 1.93, 2.81 A) &rst ixpk= 1442, nxpk= 20, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 33 ASN HN 32 ILE HG1+ 5.00 (# 1443:20 Unique 3.90, 4.42 A) &rst ixpk= 1443, nxpk= 20, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 499, 500, &end # # 18 THR HN 32 ILE HG1+ 5.00 (# 1444:20 Unique 4.04, 4.91 A) &rst ixpk= 1444, nxpk= 20, iat= 271, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 499, 500, &end # # 20 TRP HD1 32 ILE HG1+ 5.00 (# 1445:20 Resolved postSane ) &rst ixpk= 1445, nxpk= 20, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 499, 500, &end # # 0 AMB 20-2:1446 32 ILE HG1+ 6.00 (# 1446:20 NMR Lookup Data ) &rst ixpk= 1446, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 287, 481, igr2= 499, 500, &end # # 33 ASN HA 32 ILE HG1+ 6.00 (# 1447:20 Unique 6.19, 6.36 A) &rst ixpk= 1447, nxpk= 20, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 499, 500, &end # # 18 THR HB 32 ILE HG1+ 3.50 (# 1449:20 Unique 2.20, 2.86 A) &rst ixpk= 1449, nxpk= 20, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 0 AMB 20-2:1450 0 AMB 20-1:1450 3.50 (# 1450:20 Resolved postSane ) &rst ixpk= 1450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 198, 197, igr2= 194, 195, &end # # 20 TRP HE1 32 ILE HG1- 5.00 (# 1451:20 Unique 3.24, 3.64 A) &rst ixpk= 1451, nxpk= 20, iat= 319, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 499, 500, &end # # 32 ILE HN 32 ILE HG1- 3.50 (# 1452:20 Unique 1.93, 2.81 A) &rst ixpk= 1452, nxpk= 20, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 33 ASN HN 32 ILE HG1- 6.00 (# 1453:20 Unique 3.90, 4.42 A) &rst ixpk= 1453, nxpk= 20, iat= 508, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 499, 500, &end # # 20 TRP HD1 32 ILE HG1- 6.00 (# 1454:20 Resolved postSane ) &rst ixpk= 1454, nxpk= 20, iat= 317, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 499, 500, &end # # 0 AMB 20-2:1455 32 ILE HG1- 6.00 (# 1455:20 NMR Lookup Data ) &rst ixpk= 1455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 287, 481, igr2= 499, 500, &end # # 18 THR HB 32 ILE HG1- 3.50 (# 1456:20 Unique 2.20, 2.86 A) &rst ixpk= 1456, nxpk= 20, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 31 CYS HB3 32 ILE HG1- 6.00 (# 1457:20 Resolved postSane ) &rst ixpk= 1457, nxpk= 20, iat= 483, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 499, 500, &end # # 32 ILE HB 32 ILE HG1- 3.50 (# 1458:20 Unique 2.31, 2.42 A) &rst ixpk= 1458, nxpk= 20, iat= 493, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 32 ILE MD1 32 ILE HG1- 3.50 (# 1460:20 Resolved postSane ) &rst ixpk= 1460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 502, 503, 504, igr2= 499, 500, &end # # 30 LEU HN 30 LEU HG 5.00 (# 1471:20 Unique 3.58, 3.62 A) &rst ixpk= 1471, nxpk= 20, iat= 460, 467, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 TYR HE2 30 LEU HG 5.00 (# 1472:20 Unique 2.23, 2.32 A) &rst ixpk= 1472, nxpk= 20, iat= 442, 467, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HA 30 LEU HG 5.00 (# 1473:20 Unique 3.04, 3.07 A) &rst ixpk= 1473, nxpk= 20, iat= 462, 467, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1474 30 LEU HG 5.00 (# 1474:20 NMR Lookup Data ) &rst ixpk= 1474, nxpk= 20, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 536, 313, 314, &end # # 44 MET ME 30 LEU HG 5.00 (# 1475:20 Resolved postSane ) &rst ixpk= 1475, nxpk= 20, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 695, 696, 697, &end # # 49 LEU HN 49 LEU HG 5.00 (# 1476:20 Unique 2.16, 2.80 A) &rst ixpk= 1476, nxpk= 20, iat= 770, 777, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HN 49 LEU HG 6.00 (# 1477:20 Unique 2.72, 3.56 A) &rst ixpk= 1477, nxpk= 20, iat= 763, 777, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 7 TYR HD2 49 LEU HG 6.00 (# 1478:20 Unique 5.78, 6.09 A) &rst ixpk= 1478, nxpk= 20, iat= 117, 777, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 49 LEU HA 49 LEU HG 3.50 (# 1479:20 Unique 3.21, 3.40 A) &rst ixpk= 1479, nxpk= 20, iat= 772, 777, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1480 49 LEU HG 6.00 (# 1480:20 Resolved postSane ) &rst ixpk= 1480, nxpk= 20, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 766, 42, &end # # 30 LEU MDX 30 LEU HG 2.70 (# 1481:20 Unique 2.44, 2.67 A) &rst ixpk= 1481, nxpk= 20, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 469, 470, 471, 473, 474, 475, &end # # 4 ARG HA 0 AMB 20-1:1484 3.50 (# 1484:20 Single Ambig) &rst ixpk= 1484, nxpk= 20, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 48, 47, &end # # 0 AMB 20-2:1485 0 AMB 20-1:1485 2.70 (# 1485:20 NMR Lookup Data ) &rst ixpk= 1485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 50, 743, 744, 51, igr2= 48, 292, &end # # 0 AMB 20-2:1486 19 ARG HG- 5.00 (# 1486:20 Single Ambig) &rst ixpk= 1486, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 309, 460, igr2= 292, 293, &end # # 19 ARG HN 19 ARG HG- 5.00 (# 1487:20 Unique 2.73, 2.76 A) &rst ixpk= 1487, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 292, 293, &end # # 19 ARG HA 19 ARG HG- 5.00 (# 1489:20 Resolved postSane ) &rst ixpk= 1489, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 292, 293, &end # # 47 TRP HB+ 19 ARG HG- 5.00 (# 1490:20 Unique 2.32, 3.10 A) &rst ixpk= 1490, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 743, 744, igr2= 292, 293, &end # # 47 TRP HB- 19 ARG HG- 5.00 (# 1491:20 Unique 2.32, 3.10 A) &rst ixpk= 1491, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 743, 744, igr2= 292, 293, &end # # 0 AMB 20-2:1492 19 ARG HG- 3.50 (# 1492:20 NMR Lookup Data ) &rst ixpk= 1492, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 105, 295, igr2= 292, 293, &end # # 19 ARG HD+ 19 ARG HG- 3.50 (# 1493:20 Unique 2.51, 2.57 A) &rst ixpk= 1493, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 292, 293, &end # # 16 VAL MG2 19 ARG HG- 5.00 (# 1494:20 Unique 4.07, 4.89 A) &rst ixpk= 1494, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 250, 251, 252, igr2= 292, 293, &end # # 0 AMB 20-2:1495 19 ARG HG+ 6.00 (# 1495:20 Single Ambig) &rst ixpk= 1495, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 309, 460, igr2= 292, 293, &end # # 19 ARG HN 19 ARG HG+ 5.00 (# 1496:20 Resolved postSane ) &rst ixpk= 1496, nxpk= 20, iat= 285, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 292, 293, &end # # 19 ARG HA 19 ARG HG+ 5.00 (# 1498:20 Resolved postSane ) &rst ixpk= 1498, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 292, 293, &end # # 47 TRP HB+ 19 ARG HG+ 5.00 (# 1499:20 Unique 2.90, 3.91 A) &rst ixpk= 1499, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 743, 744, igr2= 292, 293, &end # # 47 TRP HB- 19 ARG HG+ 5.00 (# 1500:20 Resolved postSane ) &rst ixpk= 1500, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 743, 744, igr2= 292, 293, &end # # 19 ARG HD- 19 ARG HG+ 3.50 (# 1501:20 Resolved postSane ) &rst ixpk= 1501, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 292, 293, &end # # 19 ARG HD+ 19 ARG HG+ 3.50 (# 1502:20 Unique 2.96, 2.98 A) &rst ixpk= 1502, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 295, 296, igr2= 292, 293, &end # # 16 VAL MG2 19 ARG HG+ 5.00 (# 1503:20 Unique 5.12, 5.57 A) &rst ixpk= 1503, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 250, 251, 252, igr2= 292, 293, &end # # 44 MET HN 43 LYS HG- 5.00 (# 1516:20 Unique 2.95, 3.04 A) &rst ixpk= 1516, nxpk= 20, iat= 684, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 669, 670, &end # # 43 LYS HN 43 LYS HG- 5.00 (# 1517:20 Unique 4.54, 4.59 A) &rst ixpk= 1517, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 669, 670, &end # # 43 LYS HA 43 LYS HG- 3.50 (# 1518:20 Unique 2.64, 2.72 A) &rst ixpk= 1518, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 669, 670, &end # # 0 AMB 20-2:1519 43 LYS HG- 3.50 (# 1519:20 Resolved postSane ) &rst ixpk= 1519, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 676, 675, igr2= 669, 670, &end # # 0 AMB 20-2:1520 43 LYS HG- 2.70 (# 1520:20 NMR Lookup Data ) &rst ixpk= 1520, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 672, 667, 673, igr2= 669, 670, &end # # 44 MET HN 43 LYS HG+ 5.00 (# 1522:20 Resolved postSane ) &rst ixpk= 1522, nxpk= 20, iat= 684, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 669, 670, &end # # 43 LYS HN 43 LYS HG+ 5.00 (# 1523:20 Resolved postSane ) &rst ixpk= 1523, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 669, 670, &end # # 0 AMB 20-2:1524 0 AMB 20-1:1524 3.50 (# 1524:20 NMR Lookup Data ) &rst ixpk= 1524, nxpk= 20, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 664, 583, &end # # 0 AMB 20-2:1525 38 LYS HG- 3.50 (# 1525:20 Resolved postSane ) &rst ixpk= 1525, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 595, 594, igr2= 588, 589, &end # # 0 AMB 20-2:1526 0 AMB 20-1:1526 2.70 (# 1526:20 Resolved postSane ) &rst ixpk= 1526, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.59, r4= 5.09, igr1= 585, 586, 585, 586, 672, 673, 585, 586, igr2= 589, 670, 588, &end # # 38 LYS HN 38 LYS HG- 3.50 (# 1533:20 Unique 1.89, 2.21 A) &rst ixpk= 1533, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 588, 589, &end # # 47 TRP HN 46 LYS HG- 5.00 (# 1554:20 Unique 2.21, 2.34 A) &rst ixpk= 1554, nxpk= 20, iat= 739, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 724, 725, &end # # 0 AMB 20-2:1555 46 LYS HG- 5.00 (# 1555:20 Resolved postSane ) &rst ixpk= 1555, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 717, 770, igr2= 724, 725, &end # # 46 LYS HA 46 LYS HG- 3.50 (# 1556:20 Resolved postSane ) &rst ixpk= 1556, nxpk= 20, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 724, 725, &end # # 0 AMB 20-2:1557 46 LYS HG- 3.50 (# 1557:20 NMR Lookup Data ) &rst ixpk= 1557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 730, 731, igr2= 724, 725, &end # # 0 AMB 20-2:1558 46 LYS HG- 2.70 (# 1558:20 NMR Lookup Data ) &rst ixpk= 1558, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 728, 277, 278, 279, 721, 727, igr2= 724, 725, &end # # 46 LYS HB3 46 LYS HG- 5.00 (# 1560:20 Unique 2.91, 2.96 A) &rst ixpk= 1560, nxpk= 20, iat= 722, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 724, 725, &end # # 47 TRP HN 46 LYS HG+ 5.00 (# 1561:20 Unique 3.40, 3.52 A) &rst ixpk= 1561, nxpk= 20, iat= 739, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 724, 725, &end # # 46 LYS HN 46 LYS HG+ 5.00 (# 1562:20 Unique 5.04, 5.06 A) &rst ixpk= 1562, nxpk= 20, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 724, 725, &end # # 46 LYS HA 46 LYS HG+ 3.50 (# 1563:20 Resolved postSane ) &rst ixpk= 1563, nxpk= 20, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 724, 725, &end # # 0 AMB 20-2:1564 46 LYS HG+ 3.50 (# 1564:20 Resolved postSane ) &rst ixpk= 1564, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 731, 730, igr2= 724, 725, &end # # 0 AMB 20-2:1565 46 LYS HG+ 2.70 (# 1565:20 NMR Lookup Data ) &rst ixpk= 1565, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 721, 727, 728, igr2= 724, 725, &end # # 46 LYS HB3 46 LYS HG+ 3.50 (# 1567:20 Unique 2.78, 2.86 A) &rst ixpk= 1567, nxpk= 20, iat= 722, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 724, 725, &end # # 7 TYR HB3 8 THR MG2 5.00 (# 1568:20 Unique 5.63, 6.42 A) &rst ixpk= 1568, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 127, 128, 129, &end # # 7 TYR HN 6 VAL MG2 3.50 (# 1572:20 Unique 2.87, 3.90 A) &rst ixpk= 1572, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 94, 95, 96, &end # # 16 VAL HN 6 VAL MG2 5.00 (# 1573:20 Unique 2.95, 4.66 A) &rst ixpk= 1573, nxpk= 20, iat= 240, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 94, 95, 96, &end # # 6 VAL HN 6 VAL MG2 3.50 (# 1574:20 Unique 2.92, 3.72 A) &rst ixpk= 1574, nxpk= 20, iat= 84, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 94, 95, 96, &end # # 15 HIS HD2 6 VAL MG2 3.50 (# 1575:20 Unique edited 2.21, 4.43 A) &rst ixpk= 1575, nxpk= 20, iat= 236, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 94, 95, 96, &end # # 7 TYR HE2 6 VAL MG2 5.00 (# 1576:20 Unique 5.19, 6.18 A) &rst ixpk= 1576, nxpk= 20, iat= 115, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 94, 95, 96, &end # # 15 HIS HA 6 VAL MG2 6.00 (# 1577:20 Unique 3.84, 5.80 A) &rst ixpk= 1577, nxpk= 20, iat= 225, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 94, 95, 96, &end # # 17 GLU HA 6 VAL MG2 6.00 (# 1578:20 Unique 2.18, 3.09 A) &rst ixpk= 1578, nxpk= 20, iat= 258, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 94, 95, 96, &end # # 6 VAL HA 6 VAL MG2 3.50 (# 1579:20 Unique 2.27, 2.91 A) &rst ixpk= 1579, nxpk= 20, iat= 86, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 94, 95, 96, &end # # 0 AMB 20-2:1580 6 VAL MG2 5.00 (# 1580:20 Resolved postSane ) &rst ixpk= 1580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 227, 228, 227, 228, igr2= 94, 95, 96, &end # # 3 ASP HB- 6 VAL MG2 3.50 (# 1581:20 Unique edited 3.89, 5.15 A) &rst ixpk= 1581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 32, 33, igr2= 94, 95, 96, &end # # 6 VAL HB 6 VAL MG2 3.50 (# 1582:20 Unique 2.26, 2.60 A) &rst ixpk= 1582, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 94, 95, 96, &end # # 47 TRP HE1 45 VAL MG1 5.00 (# 1583:20 Unique 4.25, 5.13 A) &rst ixpk= 1583, nxpk= 20, iat= 749, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 707, 708, 709, &end # # 45 VAL HN 45 VAL MG1 3.50 (# 1584:20 Unique 3.44, 4.12 A) &rst ixpk= 1584, nxpk= 20, iat= 701, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 707, 708, 709, &end # # 46 LYS HN 45 VAL MG1 5.00 (# 1585:20 Resolved postSane ) &rst ixpk= 1585, nxpk= 20, iat= 717, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 707, 708, 709, &end # # 47 TRP HH2 45 VAL MG1 5.00 (# 1586:20 Unique 3.68, 4.37 A) &rst ixpk= 1586, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 707, 708, 709, &end # # 47 TRP HZ3 45 VAL MG1 5.00 (# 1587:20 Unique 5.62, 6.22 A) &rst ixpk= 1587, nxpk= 20, iat= 756, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 707, 708, 709, &end # # 47 TRP HZ2 45 VAL MG1 5.00 (# 1588:20 Unique 2.40, 3.43 A) &rst ixpk= 1588, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 707, 708, 709, &end # # 44 MET HA 45 VAL MG1 5.00 (# 1589:20 Unique 4.51, 5.50 A) &rst ixpk= 1589, nxpk= 20, iat= 686, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 707, 708, 709, &end # # 0 AMB 20-2:1590 45 VAL MG1 5.00 (# 1590:20 NMR Lookup Data ) &rst ixpk= 1590, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 364, 362, igr2= 707, 708, 709, &end # # 21 HIS HB+ 45 VAL MG1 5.00 (# 1591:20 Unique 5.58, 6.77 A) &rst ixpk= 1591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 337, 338, igr2= 707, 708, 709, &end # # 21 HIS HB- 45 VAL MG1 6.00 (# 1592:20 Unique 5.58, 6.77 A) &rst ixpk= 1592, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 337, 338, igr2= 707, 708, 709, &end # # 45 VAL HB 45 VAL MG1 2.70 (# 1593:20 Unique 2.42, 2.69 A) &rst ixpk= 1593, nxpk= 20, iat= 705, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 707, 708, 709, &end # # 23 THR HG21 45 VAL MG1 2.70 (# 1594:20 Unique 2.80, 3.82 A) &rst ixpk= 1594, nxpk= 20, iat= 366, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 707, 708, 709, &end # # 24 VAL HN 24 VAL MG2 3.50 (# 1595:20 Unique 4.11, 4.21 A) &rst ixpk= 1595, nxpk= 20, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 384, 385, 386, &end # # 25 CYS HN 24 VAL MG2 3.50 (# 1596:20 Unique 2.92, 3.61 A) &rst ixpk= 1596, nxpk= 20, iat= 390, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 384, 385, 386, &end # # 23 THR HN 24 VAL MG2 6.00 (# 1597:20 Unique 5.41, 5.62 A) &rst ixpk= 1597, nxpk= 20, iat= 360, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 384, 385, 386, &end # # 42 HIS HE1 24 VAL MG2 5.00 (# 1599:20 Unique 4.38, 5.40 A) &rst ixpk= 1599, nxpk= 20, iat= 654, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 384, 385, 386, &end # # 42 HIS HD2 24 VAL MG2 5.00 (# 1601:20 Unique 3.64, 4.53 A) &rst ixpk= 1601, nxpk= 20, iat= 658, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 384, 385, 386, &end # # 24 VAL HA 24 VAL MG2 2.70 (# 1604:20 Unique 2.35, 3.10 A) &rst ixpk= 1604, nxpk= 20, iat= 376, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 384, 385, 386, &end # # 42 HIS HB3 24 VAL MG2 5.00 (# 1605:20 Unique 2.04, 2.85 A) &rst ixpk= 1605, nxpk= 20, iat= 650, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 384, 385, 386, &end # # 24 VAL HB 24 VAL MG2 2.70 (# 1607:20 Unique 2.25, 2.66 A) &rst ixpk= 1607, nxpk= 20, iat= 378, -1, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr2= 384, 385, 386, &end # # 13 LYS HN 13 LYS HG- 5.00 (# 1612:20 Unique 3.41, 4.11 A) &rst ixpk= 1612, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 191, 192, &end # # 13 LYS HN 13 LYS HG+ 5.00 (# 1613:20 Unique 3.64, 4.20 A) &rst ixpk= 1613, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 191, 192, &end # # 13 LYS HB2 13 LYS HG- 3.50 (# 1614:20 Unique 2.36, 2.45 A) &rst ixpk= 1614, nxpk= 20, iat= 188, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 191, 192, &end # # 16 VAL HN 16 VAL HA 5.00 (# 1628:20 Unique 2.94, 2.96 A) &rst ixpk= 1628, nxpk= 20, iat= 240, 242, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1629 16 VAL HA 5.00 (# 1629:20 Resolved postSane ) &rst ixpk= 1629, nxpk= 20, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 227, 228, 227, 228, &end # # 12 CYS HB- 12 CYS HA 5.00 (# 1630:20 Unique 2.32, 2.70 A) &rst ixpk= 1630, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 179, 178, &end # # 16 VAL HB 16 VAL HA 3.50 (# 1631:20 Unique 2.47, 2.53 A) &rst ixpk= 1631, nxpk= 20, iat= 244, 242, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL MG1 16 VAL HA 3.50 (# 1632:20 Unique 2.57, 3.20 A) &rst ixpk= 1632, nxpk= 20, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 16 VAL MG2 16 VAL HA 3.50 (# 1633:20 Unique 3.77, 4.01 A) &rst ixpk= 1633, nxpk= 20, iat= -1, 242, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 250, 251, 252, &end # # 0 AMB 20-2:1634 8 THR HA 2.70 (# 1634:20 Resolved postSane ) &rst ixpk= 1634, nxpk= 20, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 135, 240, &end # # 8 THR HB 8 THR HA 5.00 (# 1635:20 Unique 2.64, 2.76 A) &rst ixpk= 1635, nxpk= 20, iat= 125, 123, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 THR MG2 8 THR HA 3.50 (# 1636:20 Unique 2.38, 2.86 A) &rst ixpk= 1636, nxpk= 20, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 127, 128, 129, &end # # 16 VAL MG2 8 THR HA 5.00 (# 1637:20 Unique 2.33, 3.53 A) &rst ixpk= 1637, nxpk= 20, iat= -1, 123, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 31 CYS HN 31 CYS HA 5.00 (# 1638:20 Unique 2.88, 2.90 A) &rst ixpk= 1638, nxpk= 20, iat= 479, 481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ILE HN 31 CYS HA 2.70 (# 1639:20 Unique 2.22, 2.26 A) &rst ixpk= 1639, nxpk= 20, iat= 489, 481, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 8 THR HN 7 TYR HA 3.50 (# 1640:20 Unique 2.69, 2.78 A) &rst ixpk= 1640, nxpk= 20, iat= 121, 102, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB2 31 CYS HA 2.70 (# 1641:20 Unique 2.14, 2.24 A) &rst ixpk= 1641, nxpk= 20, iat= 484, 481, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 31 CYS HB3 31 CYS HA 2.70 (# 1642:20 Unique 2.40, 2.43 A) &rst ixpk= 1642, nxpk= 20, iat= 483, 481, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 7 TYR HB3 7 TYR HA 5.00 (# 1643:20 Unique 2.42, 2.46 A) &rst ixpk= 1643, nxpk= 20, iat= 105, 102, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:1644 31 CYS HA 6.00 (# 1644:20 Resolved postSane ) &rst ixpk= 1644, nxpk= 20, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 289, 290, 289, 290, 499, 500, &end # # 0 AMB 20-2:1645 31 CYS HA 3.50 (# 1645:20 Resolved postSane ) &rst ixpk= 1645, nxpk= 20, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 502, 503, 504, 246, 247, 248, &end # # 16 VAL MG2 31 CYS HA 3.50 (# 1646:20 Unique 2.63, 3.69 A) &rst ixpk= 1646, nxpk= 20, iat= -1, 481, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 250, 251, 252, &end # # 21 HIS HN 20 TRP HA 5.00 (# 1647:20 Unique 2.18, 2.23 A) &rst ixpk= 1647, nxpk= 20, iat= 333, 311, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 TRP HN 20 TRP HA 6.00 (# 1648:20 Unique 2.97, 2.98 A) &rst ixpk= 1648, nxpk= 20, iat= 309, 311, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 20 TRP HN 19 ARG HA 3.50 (# 1654:20 Unique 2.25, 2.36 A) &rst ixpk= 1654, nxpk= 20, iat= 309, 287, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:1655 19 ARG HA 2.70 (# 1655:20 NMR Lookup Data ) &rst ixpk= 1655, nxpk= 20, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 289, 290, 289, 290, &end # # 24 VAL HN 42 HIS HB2 6.00 (# 1672:20 Unique 5.03, 5.06 A) &rst ixpk= 1672, nxpk= 20, iat= 374, 649, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 13 LYS HN 12 CYS HB+ 5.00 (# 1675:20 Unique 2.84, 3.44 A) &rst ixpk= 1675, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 179, 178, &end # # 46 LYS HA 20 TRP HA 3.50 (# 1676:20 Unique 2.06, 2.20 A) &rst ixpk= 1676, nxpk= 20, iat= 719, 311, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB3 9 CYS HB3 3.50 (# 1677:20 Unique 5.06, 5.09 A) &rst ixpk= 1677, nxpk= 20, iat= 483, 139, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HB+ 25 CYS HB- 5.00 (# 1937:20 Unique 2.02, 2.67 A) &rst ixpk= 1937, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 355, 354, igr2= 395, 394, &end # # 22 CYS HB+ 25 CYS HB+ 3.50 (# 1938:20 Unique 2.02, 2.67 A) &rst ixpk= 1938, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 355, 354, igr2= 395, 394, &end # # 28 TYR HB2 25 CYS HB+ 2.70 (# 1939:20 Unique 2.27, 3.11 A) &rst ixpk= 1939, nxpk= 20, iat= 431, -1, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr2= 395, 394, &end # # 25 CYS HA 25 CYS HB- 3.50 (# 1941:20 Unique 2.54, 2.79 A) &rst ixpk= 1941, nxpk= 20, iat= 392, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 395, 394, &end # # 30 LEU HB3 19 ARG HB- 5.00 (# 1944:20 Unique edited 5.20, 6.00 A) &rst ixpk= 1944, nxpk= 20, iat= 465, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 289, 290, &end # # 43 LYS HG- 43 LYS HB3 3.50 (# 1946:20 Unique 2.57, 2.62 A) &rst ixpk= 1946, nxpk= 20, iat= -1, 667, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 669, 670, &end # # 43 LYS HG- 43 LYS HB2 3.50 (# 1947:20 Unique 3.05, 3.06 A) &rst ixpk= 1947, nxpk= 20, iat= -1, 666, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 669, 670, &end # # 19 ARG HG+ 19 ARG HB+ 3.50 (# 1948:20 Unique 2.50, 2.81 A) &rst ixpk= 1948, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 292, 293, igr2= 289, 290, &end # # 19 ARG HG+ 19 ARG HB- 2.70 (# 1949:20 Unique 2.50, 2.81 A) &rst ixpk= 1949, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 292, 293, igr2= 289, 290, &end # # 20 TRP HA 0 AMB 20-1:1950 5.00 (# 1950:20 Single Ambig) &rst ixpk= 1950, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 688, 689, 688, 689, &end # # 0 AMB 20-2:1951 24 VAL HA 5.00 (# 1951:20 NMR Lookup Data ) &rst ixpk= 1951, nxpk= 20, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 364, 362, 352, &end # # 28 TYR HB2 22 CYS HB+ 5.00 (# 1952:20 Unique 3.38, 3.67 A) &rst ixpk= 1952, nxpk= 20, iat= 431, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 28 TYR HB2 22 CYS HB- 3.50 (# 1953:20 Unique 3.38, 3.67 A) &rst ixpk= 1953, nxpk= 20, iat= 431, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 355, 354, &end # # 0 AMB 20-2:1954 0 AMB 20-1:1954 5.00 (# 1954:20 NMR Lookup Data ) &rst ixpk= 1954, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.91, r4=11.41, igr1= 649, 484, 607, 608, 607, 608, 607, 608, 635, igr2= 618, 619, 618, 619, 210, 211, 210, 211, 618, 619, 618, 619, &end # # 42 HIS HD2 42 HIS HB2 5.00 (# 1955:20 Unique 3.90, 3.92 A) &rst ixpk= 1955, nxpk= 20, iat= 658, 649, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 CYS HB+ 9 CYS HB3 5.00 (# 1956:20 Unique 2.23, 3.20 A) &rst ixpk= 1956, nxpk= 20, iat= -1, 139, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 179, 178, &end # # 37 THR HN 36 ASN HA 5.00 (# 1957:20 Unique 3.55, 3.62 A) &rst ixpk= 1957, nxpk= 20, iat= 567, 555, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HA 0 AMB 20-1:1962 5.00 (# 1962:20 Single Ambig) &rst ixpk= 1962, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 675, 676, &end # # 0 AMB 20-2:1963 0 AMB 20-1:1963 5.00 (# 1963:20 Resolved postSane ) &rst ixpk= 1963, nxpk= 20, iat= 364, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 675, 676, &end # # 45 VAL HA 0 AMB 20-1:1964 6.00 (# 1964:20 Single Ambig) &rst ixpk= 1964, nxpk= 20, iat= 703, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 676, 675, &end # # 43 LYS HG- 0 AMB 20-1:1965 2.70 (# 1965:20 Single Ambig) &rst ixpk= 1965, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 669, 670, igr2= 676, 675, &end # # 25 CYS HN 28 TYR HB2 6.00 (# 1966:20 Unique 5.09, 5.17 A) &rst ixpk= 1966, nxpk= 20, iat= 390, 431, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HD2 28 TYR HB3 6.00 (# 1968:20 Unique 4.56, 4.94 A) &rst ixpk= 1968, nxpk= 20, iat= 346, 432, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HD2 28 TYR HB2 6.00 (# 1969:20 Unique 5.58, 5.83 A) &rst ixpk= 1969, nxpk= 20, iat= 346, 431, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 7 TYR HE2 3 ASP HB- 5.00 (# 1970:20 Unique edited 5.20, 5.94 A) &rst ixpk= 1970, nxpk= 20, iat= 115, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 32, 33, &end # # 0 AMB 20-2:1972 7 TYR HB2 5.00 (# 1972:20 Resolved postSane ) &rst ixpk= 1972, nxpk= 20, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 236, 747, &end # # 0 AMB 20-2:1973 7 TYR HB3 5.00 (# 1973:20 NMR Lookup Data ) &rst ixpk= 1973, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 747, 236, &end # # 0 AMB 20-2:1975 7 TYR HB2 6.00 (# 1975:20 Resolved postSane ) &rst ixpk= 1975, nxpk= 20, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 110, 115, &end # # 0 AMB 20-2:1976 7 TYR HB3 6.00 (# 1976:20 NMR Lookup Data ) &rst ixpk= 1976, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 23, 24, 110, 115, &end # # 0 AMB 20-2:1977 0 AMB 20-1:1977 6.00 (# 1977:20 NMR Lookup Data ) &rst ixpk= 1977, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.89, r4=10.39, igr1= 72, 80, 326, 236, igr2= 32, 33, 731, 32, 33, &end # # 0 AMB 20-2:1978 0 AMB 20-1:1978 5.00 (# 1978:20 Resolved postSane ) &rst ixpk= 1978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07, igr1= 324, 74, 78, igr2= 731, 32, 33, 730, &end # # 37 THR MG2 36 ASN HB2 5.00 (# 1979:20 Unique 3.67, 5.24 A) &rst ixpk= 1979, nxpk= 20, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 573, 574, 575, &end # # 35 TYR HN 0 AMB 20-1:1980 3.50 (# 1980:20 Single Ambig) &rst ixpk= 1980, nxpk= 20, iat= 532, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 537, 536, &end # # 36 ASN HN 35 TYR HB3 5.00 (# 1981:20 Unique 2.37, 2.50 A) &rst ixpk= 1981, nxpk= 20, iat= 553, 537, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 TRP HE1 0 AMB 20-1:1982 6.00 (# 1982:20 Single Ambig) &rst ixpk= 1982, nxpk= 20, iat= 319, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 537, 536, &end # # 36 ASN HD2+ 36 ASN HB2 5.00 (# 1983:20 Unique 2.21, 3.18 A) &rst ixpk= 1983, nxpk= 20, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 562, 563, &end # # 36 ASN HD2+ 36 ASN HB3 5.00 (# 1984:20 Unique 3.43, 3.83 A) &rst ixpk= 1984, nxpk= 20, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 562, 563, &end # # 38 LYS HG- 37 THR HA 5.00 (# 1985:20 Resolved postSane ) &rst ixpk= 1985, nxpk= 20, iat= -1, 569, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 588, 589, &end # # 30 LEU HB3 34 CYS HB2 3.50 (# 1986:20 Unique 2.84, 2.94 A) &rst ixpk= 1986, nxpk= 20, iat= 465, 527, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL HN 0 AMB 20-1:1987 5.00 (# 1987:20 Single Ambig) &rst ixpk= 1987, nxpk= 20, iat= 240, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 227, 228, 227, 228, &end # # 0 AMB 20-2:1988 0 AMB 20-1:1988 3.50 (# 1988:20 NMR Lookup Data ) &rst ixpk= 1988, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 208, 616, igr2= 210, 211, 210, 211, 618, 619, 618, 619, &end # # 40 HIS HD2 0 AMB 20-1:1989 5.00 (# 1989:20 Single Ambig) &rst ixpk= 1989, nxpk= 20, iat= 627, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 618, 619, 618, 619, &end # # 19 ARG HG+ 47 TRP HB+ 5.00 (# 1990:20 Unique 2.90, 3.91 A) &rst ixpk= 1990, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 292, 293, igr2= 743, 744, &end # # 47 TRP HD1 47 TRP HB+ 5.00 (# 1991:20 Resolved postSane ) &rst ixpk= 1991, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 743, 744, &end # # 28 TYR HE2 35 TYR HA 5.00 (# 1993:20 Unique edited 5.07, 5.14 A) &rst ixpk= 1993, nxpk= 20, iat= 442, 534, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HB2 35 TYR HA 5.00 (# 1994:20 Unique 3.23, 3.38 A) &rst ixpk= 1994, nxpk= 20, iat= 464, 534, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 HIS HD2 22 CYS HB- 5.00 (# 1996:20 Unique 3.34, 3.70 A) &rst ixpk= 1996, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 355, 354, &end # # 0 AMB 20-2:1997 6 VAL HA 6.00 (# 1997:20 NMR Lookup Data ) &rst ixpk= 1997, nxpk= 20, iat= 236, 86, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HD2 28 TYR HA 6.00 (# 2001:20 Unique 5.13, 5.24 A) &rst ixpk= 2001, nxpk= 20, iat= 346, 429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 TYR HB2 28 TYR HA 3.50 (# 2002:20 Unique 2.47, 2.50 A) &rst ixpk= 2002, nxpk= 20, iat= 431, 429, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 PHE HE 5 PHE HA 6.00 (# 2003:20 Unique 6.13, 6.34 A) &rst ixpk= 2003, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 74, 78, &end # # 5 PHE HD 5 PHE HA 5.00 (# 2004:20 Unique 4.00, 4.23 A) &rst ixpk= 2004, nxpk= 20, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 72, 80, &end # # 0 AMB 20-2:2005 0 AMB 20-1:2005 5.00 (# 2005:20 NMR Lookup Data ) &rst ixpk= 2005, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 562, 563, 184, igr2= 510, 208, &end # # 50 GLY HN 49 LEU HA 5.00 (# 2006:20 Unique 2.24, 2.41 A) &rst ixpk= 2006, nxpk= 20, iat= 789, 772, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 2 GLN HG+ 2 GLN HA 6.00 (# 2007:20 Unique 2.42, 3.32 A) &rst ixpk= 2007, nxpk= 20, iat= -1, 13, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 18, 19, &end # # 27 ASP HN 27 ASP HA 2.70 (# 2008:20 Unique 2.14, 2.23 A) &rst ixpk= 2008, nxpk= 20, iat= 415, 417, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 6 VAL MG2 17 GLU HA 6.00 (# 2009:20 Unique 2.18, 3.09 A) &rst ixpk= 2009, nxpk= 20, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 94, 95, 96, &end # # 34 CYS HB3 30 LEU HA 6.00 (# 2010:20 Unique 3.97, 4.07 A) &rst ixpk= 2010, nxpk= 20, iat= 526, 462, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 ASN HB3 37 THR MG2 5.00 (# 2017:20 Unique 3.05, 4.34 A) &rst ixpk= 2017, nxpk= 20, iat= 558, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 573, 574, 575, &end # # 8 THR HA 8 THR MG2 3.50 (# 2019:20 Unique 2.38, 2.86 A) &rst ixpk= 2019, nxpk= 20, iat= 123, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 127, 128, 129, &end # # 42 HIS HD2 41 THR MG2 5.00 (# 2020:20 Unique 4.35, 5.91 A) &rst ixpk= 2020, nxpk= 20, iat= 658, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 637, 638, 639, &end # # 0 AMB 20-2:2021 6 VAL MG1 6.00 (# 2021:20 Resolved postSane ) &rst ixpk= 2021, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 117, 108, igr2= 90, 91, 92, &end # # 47 TRP HZ2 45 VAL MG2 5.00 (# 2022:20 Unique 2.22, 3.29 A) &rst ixpk= 2022, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 711, 712, 713, &end # # 47 TRP HH2 45 VAL MG2 6.00 (# 2023:20 Resolved postSane ) &rst ixpk= 2023, nxpk= 20, iat= 754, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 711, 712, 713, &end # # 40 HIS HD2 24 VAL MG1 5.00 (# 2024:20 Unique 4.18, 4.78 A) &rst ixpk= 2024, nxpk= 20, iat= 627, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 380, 381, 382, &end # # 7 TYR HA 6 VAL MG1 3.50 (# 2026:20 Resolved postSane ) &rst ixpk= 2026, nxpk= 20, iat= 102, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 90, 91, 92, &end # # 45 VAL HA 45 VAL MG2 3.50 (# 2027:20 Unique 3.53, 3.87 A) &rst ixpk= 2027, nxpk= 20, iat= 703, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 711, 712, 713, &end # # 15 HIS HD2 16 VAL MG2 5.00 (# 2028:20 Unique 4.62, 5.70 A) &rst ixpk= 2028, nxpk= 20, iat= 236, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 250, 251, 252, &end # # 0 AMB 20-2:2029 16 VAL MG2 6.00 (# 2029:20 Resolved postSane ) &rst ixpk= 2029, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 227, 228, 227, 228, igr2= 250, 251, 252, &end # # 28 TYR HE2 44 MET ME 5.00 (# 2032:20 Unique 4.04, 4.72 A) &rst ixpk= 2032, nxpk= 20, iat= 442, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 20 TRP HE3 44 MET ME 3.50 (# 2033:20 Unique edited 3.90, 4.78 A) &rst ixpk= 2033, nxpk= 20, iat= 328, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 695, 696, 697, &end # # 21 HIS HD2 44 MET ME 5.00 (# 2034:20 Unique 5.32, 5.95 A) &rst ixpk= 2034, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 695, 696, 697, &end # # 20 TRP HA 44 MET ME 3.50 (# 2035:20 Unique 3.53, 4.61 A) &rst ixpk= 2035, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 695, 696, 697, &end # # 30 LEU MDY 44 MET ME 5.00 (# 2036:20 Unique 5.68, 6.52 A) &rst ixpk= 2036, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 469, 470, 471, 473, 474, 475, igr2= 695, 696, 697, &end # # 0 AMB 20-2:2037 30 LEU HB3 3.50 (# 2037:20 Single Ambig) &rst ixpk= 2037, nxpk= 20, iat= -1, 465, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 460, 309, &end # # 0 AMB 20-2:2038 30 LEU HB2 5.00 (# 2038:20 NMR Lookup Data ) &rst ixpk= 2038, nxpk= 20, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 479, 522, &end # # 40 HIS HA 44 MET ME 6.00 (# 2039:20 Unique 6.11, 6.89 A) &rst ixpk= 2039, nxpk= 20, iat= 616, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 695, 696, 697, &end # # 34 CYS HB3 30 LEU HB3 3.50 (# 2042:20 Unique 2.95, 3.13 A) &rst ixpk= 2042, nxpk= 20, iat= 526, 465, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 TRP HE3 32 ILE MD1 6.00 (# 2044:20 Unique 5.83, 6.23 A) &rst ixpk= 2044, nxpk= 20, iat= 328, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 502, 503, 504, &end # # 20 TRP HA 32 ILE MD1 5.00 (# 2045:20 Unique 4.57, 5.12 A) &rst ixpk= 2045, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 502, 503, 504, &end # # 0 AMB 20-2:2048 29 ASP HB3 5.00 (# 2048:20 NMR Lookup Data ) &rst ixpk= 2048, nxpk= 20, iat= -1, 453, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 289, 290, 289, 290, 292, &end # # 0 AMB 20-2:2049 29 ASP HB2 5.00 (# 2049:20 NMR Lookup Data ) &rst ixpk= 2049, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 289, 290, 289, 290, &end # # 34 CYS HB3 0 AMB 20-1:2051 5.00 (# 2051:20 Single Ambig) &rst ixpk= 2051, nxpk= 20, iat= 526, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 167, 166, &end # # 38 LYS HN 0 AMB 20-1:2053 3.50 (# 2053:20 Single Ambig) &rst ixpk= 2053, nxpk= 20, iat= 581, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 585, 586, 585, 586, &end # # 39 SER HN 0 AMB 20-1:2054 6.00 (# 2054:20 Single Ambig) &rst ixpk= 2054, nxpk= 20, iat= 603, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 585, 586, 585, 586, &end # # 35 TYR HA 0 AMB 20-1:2055 3.50 (# 2055:20 Single Ambig) &rst ixpk= 2055, nxpk= 20, iat= 534, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 585, 586, 585, 586, &end # # 0 AMB 20-2:2056 0 AMB 20-2:2056 5.00 (# 2056:20 Resolved postSane ) #This appears to be self-referential: ignoring # # 11 GLU HB3 0 AMB 20-1:2057 5.00 (# 2057:20 Single Ambig) &rst ixpk= 2057, nxpk= 20, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr2= 585, 586, 585, 586, &end # # 0 AMB 20-2:2058 0 AMB 20-1:2058 2.70 (# 2058:20 Resolved postSane ) &rst ixpk= 2058, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.09, r4= 4.59, igr1= 589, 588, igr2= 585, 586, 585, 586, 585, 586, &end # # 30 LEU MDX 0 AMB 20-1:2059 3.50 (# 2059:20 Single Ambig) &rst ixpk= 2059, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 469, 470, 471, 473, 474, 475, igr2= 585, 586, 585, 586, &end # # 30 LEU MDY 0 AMB 20-1:2060 5.00 (# 2060:20 Single Ambig) &rst ixpk= 2060, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 469, 470, 471, 473, 474, 475, igr2= 585, 586, 585, 586, &end # # 38 LYS HA 0 AMB 20-1:2061 3.50 (# 2061:20 Single Ambig) &rst ixpk= 2061, nxpk= 20, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 585, 586, 585, 586, &end # # 38 LYS HD+ 0 AMB 20-1:2062 5.00 (# 2062:20 Single Ambig) &rst ixpk= 2062, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 591, 592, igr2= 585, 586, 585, 586, &end # # 45 VAL MG1 43 LYS HD- 5.00 (# 2064:20 Unique 5.54, 6.37 A) &rst ixpk= 2064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 707, 708, 709, igr2= 672, 673, &end # # 43 LYS HG+ 0 AMB 20-1:2065 3.50 (# 2065:20 Single Ambig) &rst ixpk= 2065, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 669, 670, igr2= 672, 673, &end # # 43 LYS HA 0 AMB 20-1:2066 5.00 (# 2066:20 Single Ambig) &rst ixpk= 2066, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 673, 672, &end # # 13 LYS HG+ 13 LYS HB2 5.00 (# 2067:20 Unique 2.48, 2.80 A) &rst ixpk= 2067, nxpk= 20, iat= -1, 188, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 191, 192, &end # # 13 LYS HG+ 13 LYS HB3 3.50 (# 2068:20 Unique 2.35, 2.44 A) &rst ixpk= 2068, nxpk= 20, iat= -1, 189, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 191, 192, &end # # 10 ASN HA 0 AMB 20-1:2072 3.50 (# 2072:20 Single Ambig) &rst ixpk= 2072, nxpk= 20, iat= 147, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 194, 195, &end # # 32 ILE MG2 32 ILE HG1- 3.50 (# 2073:20 Unique 2.26, 3.50 A) &rst ixpk= 2073, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 495, 496, 497, igr2= 499, 500, &end # # 32 ILE MD1 32 ILE HG1+ 2.70 (# 2074:20 Resolved postSane ) &rst ixpk= 2074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 502, 503, 504, igr2= 499, 500, &end # # 32 ILE MG2 32 ILE HG1+ 2.70 (# 2075:20 Unique 2.26, 3.50 A) &rst ixpk= 2075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 495, 496, 497, igr2= 499, 500, &end # # 0 AMB 20-2:2077 38 LYS HD+ 3.50 (# 2077:20 Resolved postSane ) &rst ixpk= 2077, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 585, 586, 585, 586, igr2= 591, 592, &end # # 0 AMB 20-2:2078 0 AMB 20-1:2078 3.50 (# 2078:20 NMR Lookup Data ) &rst ixpk= 2078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 188, 164, igr2= 195, 194, 591, &end # # 11 GLU HG1 0 AMB 20-1:2079 5.00 (# 2079:20 Single Ambig) &rst ixpk= 2079, nxpk= 20, iat= 167, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 591, 592, &end # # 32 ILE HB 32 ILE HG1+ 3.50 (# 2080:20 Unique 2.31, 2.42 A) &rst ixpk= 2080, nxpk= 20, iat= 493, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 13 LYS HB3 13 LYS HG+ 3.50 (# 2091:20 Unique 2.35, 2.44 A) &rst ixpk= 2091, nxpk= 20, iat= 189, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 191, 192, &end # # 13 LYS HB2 13 LYS HG+ 3.50 (# 2092:20 Unique 2.48, 2.80 A) &rst ixpk= 2092, nxpk= 20, iat= 188, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 191, 192, &end # # 0 AMB 20-2:2093 0 AMB 20-1:2093 3.50 (# 2093:20 Resolved postSane ) &rst ixpk= 2093, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 189, 666, igr2= 191, 670, &end # # 0 AMB 20-2:2094 13 LYS HG+ 3.50 (# 2094:20 NMR Lookup Data ) &rst ixpk= 2094, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 194, 195, igr2= 191, 192, &end # # 0 AMB 20-2:2095 13 LYS HG+ 3.50 (# 2095:20 NMR Lookup Data ) &rst ixpk= 2095, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 197, 198, igr2= 191, 192, &end # # 49 LEU HA 49 LEU MDY 3.50 (# 2099:20 Unique 2.29, 2.99 A) &rst ixpk= 2099, nxpk= 20, iat= 772, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 779, 780, 781, 783, 784, 785, &end # # 13 LYS HA 13 LYS HG+ 5.00 (# 2104:20 Resolved postSane ) &rst ixpk= 2104, nxpk= 20, iat= 186, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 191, 192, &end # # 16 VAL HA 6 VAL MG2 5.00 (# 2106:20 Unique 3.76, 4.75 A) &rst ixpk= 2106, nxpk= 20, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 94, 95, 96, &end # # 0 AMB 20-2:2107 6 VAL MG2 5.00 (# 2107:20 Resolved postSane ) &rst ixpk= 2107, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 66, 13, igr2= 94, 95, 96, &end # # 47 TRP HZ2 45 VAL MG1 6.00 (# 2108:20 Unique 2.40, 3.43 A) &rst ixpk= 2108, nxpk= 20, iat= 752, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 707, 708, 709, &end # # 45 VAL HA 45 VAL MG1 3.50 (# 2109:20 Unique 2.30, 2.79 A) &rst ixpk= 2109, nxpk= 20, iat= 703, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 707, 708, 709, &end # # 40 HIS HD2 24 VAL MG2 5.00 (# 2110:20 Unique 5.56, 6.32 A) &rst ixpk= 2110, nxpk= 20, iat= 627, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 384, 385, 386, &end # # 12 CYS HB+ 12 CYS HA 3.50 (# 2113:20 Unique 2.32, 2.70 A) &rst ixpk= 2113, nxpk= 20, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 179, 178, &end # # 0 AMB 20-2:2114 7 TYR HA 5.00 (# 2114:20 NMR Lookup Data ) &rst ixpk= 2114, nxpk= 20, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 18, 19, 104, &end # # 11 GLU HB3 34 CYS HB2 5.00 (# 2117:20 Unique 5.24, 5.35 A) &rst ixpk= 2117, nxpk= 20, iat= 164, 527, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 TRP HE3 0 AMB 20-1:2118 5.00 (# 2118:20 Single Ambig) &rst ixpk= 2118, nxpk= 20, iat= 328, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 536, 537, &end # # 0 AMB 20-2:2119 0 AMB 20-1:2119 3.50 (# 2119:20 NMR Lookup Data ) &rst ixpk= 2119, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 549, 317, 540, igr2= 537, 536, &end # # 0 AMB 20-2:2122 35 TYR HB3 3.50 (# 2122:20 NMR Lookup Data ) &rst ixpk= 2122, nxpk= 20, iat= -1, 537, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 534, 491, &end # # 0 AMB 20-2:2123 35 TYR HB2 3.50 (# 2123:20 Resolved postSane ) &rst ixpk= 2123, nxpk= 20, iat= -1, 536, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 464, 465, &end # # 32 ILE MG2 35 TYR HB3 6.00 (# 2124:20 Unique 3.66, 4.60 A) &rst ixpk= 2124, nxpk= 20, iat= -1, 537, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 495, 496, 497, &end # # 30 LEU MDX 35 TYR HB2 5.00 (# 2125:20 Resolved postSane ) &rst ixpk= 2125, nxpk= 20, iat= -1, 536, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 24 VAL HB 24 VAL HA 3.50 (# 2126:20 Unique 2.31, 2.33 A) &rst ixpk= 2126, nxpk= 20, iat= 378, 376, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 TYR HB2 25 CYS HB- 3.50 (# 2129:20 Unique 2.27, 3.11 A) &rst ixpk= 2129, nxpk= 20, iat= 431, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 395, 394, &end # # 16 VAL HN 7 TYR HB2 6.00 (# 2130:20 Resolved postSane ) &rst ixpk= 2130, nxpk= 20, iat= 240, 104, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:2131 3 ASP HB- 5.00 (# 2131:20 Resolved postSane ) &rst ixpk= 2131, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 44, 45, 44, 45, igr2= 32, 33, &end # # 0 AMB 20-2:2132 19 ARG HD+ 5.00 (# 2132:20 NMR Lookup Data ) &rst ixpk= 2132, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 102, 123, 287, 481, igr2= 295, 296, &end # # 19 ARG HA 19 ARG HD- 5.00 (# 2133:20 Resolved postSane ) &rst ixpk= 2133, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 295, 296, &end # # 5 PHE HD 0 AMB 20-1:2134 5.00 (# 2134:20 Single Ambig) &rst ixpk= 2134, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 72, 80, igr2= 51, 50, &end # # 28 TYR HA 29 ASP HB2 5.00 (# 2135:20 Unique 4.91, 4.97 A) &rst ixpk= 2135, nxpk= 20, iat= 429, 452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 TYR HA 29 ASP HB3 6.00 (# 2136:20 Unique 5.42, 5.56 A) &rst ixpk= 2136, nxpk= 20, iat= 429, 453, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 8 THR HA 29 ASP HB2 6.00 (# 2137:20 Resolved postSane ) &rst ixpk= 2137, nxpk= 20, iat= 123, 452, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 19 ARG HA 29 ASP HB3 5.00 (# 2138:20 Resolved postSane ) &rst ixpk= 2138, nxpk= 20, iat= 287, 453, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:2139 0 AMB 20-1:2139 6.00 (# 2139:20 Resolved postSane ) &rst ixpk= 2139, nxpk= 20, iat= 684, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 676, 675, &end # # 45 VAL HN 21 HIS HA 5.00 (# 2140:20 Unique 4.73, 4.77 A) &rst ixpk= 2140, nxpk= 20, iat= 701, 335, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 VAL HA 6 VAL HA 6.00 (# 2141:20 Unique 4.61, 5.13 A) &rst ixpk= 2141, nxpk= 20, iat= 242, 86, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU MDY 30 LEU HG 3.50 (# 2142:20 Unique 2.33, 2.69 A) &rst ixpk= 2142, nxpk= 20, iat= -1, 467, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 4 ARG HN 4 ARG HG+ 6.00 (# 2151:20 Unique 1.94, 2.42 A) &rst ixpk= 2151, nxpk= 20, iat= 40, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 47, 48, &end # # 4 ARG HN 4 ARG HG+ 6.00 (# 2152:20 Unique 1.94, 2.42 A) &rst ixpk= 2152, nxpk= 20, iat= 40, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 47, 48, &end # # 46 LYS HB2 45 VAL HA 5.00 (# 2157:20 Unique 5.22, 5.28 A) &rst ixpk= 2157, nxpk= 20, iat= 721, 703, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 20-2:2158 0 AMB 20-1:2158 3.50 (# 2158:20 NMR Lookup Data ) &rst ixpk= 2158, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 140, 314, 536, 313, igr2= 462, 547, 542, &end # # 24 VAL HN 23 THR HG21 5.00 (# 2162:20 Unique 3.52, 3.55 A) &rst ixpk= 2162, nxpk= 20, iat= 374, 366, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 GLU HN 10 ASN HN 3.50 (# 1:10 Unique 2.80, 2.83 A) &rst ixpk= 1, nxpk= 10, iat= 159, 145, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HA 10 ASN HN 2.70 (# 3:10 Unique 2.76, 2.79 A) &rst ixpk= 3, nxpk= 10, iat= 147, 145, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 9 CYS HA 10 ASN HN 2.70 (# 4:10 Unique 2.31, 2.35 A) &rst ixpk= 4, nxpk= 10, iat= 137, 145, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 10 ASN HB+ 10 ASN HN 2.70 (# 5:10 Unique 2.30, 2.52 A) &rst ixpk= 5, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 149, 150, &end # # 29 ASP HB3 10 ASN HN 5.00 (# 6:10 Unique 3.67, 3.81 A) &rst ixpk= 6, nxpk= 10, iat= 453, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ASP HB2 10 ASN HN 5.00 (# 7:10 Unique 2.16, 2.30 A) &rst ixpk= 7, nxpk= 10, iat= 452, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HN 10 ASN HN 5.00 (# 9:10 Resolved postSane ) &rst ixpk= 9, nxpk= 10, iat= 135, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ASP HN 10 ASN HN 3.50 (# 10:10 Preassigned 3.28, 3.32 A) &rst ixpk= 10, nxpk= 10, iat= 448, 145, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:11 10 ASN HN 6.00 (# 11:10 Single Ambig) &rst ixpk= 11, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 442, 437, &end # # 30 LEU HA 10 ASN HN 3.50 (# 12:10 Unique 3.07, 3.14 A) &rst ixpk= 12, nxpk= 10, iat= 462, 145, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:14 10 ASN HN 6.00 (# 14:10 NMR Lookup Data ) &rst ixpk= 14, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 429, 161, &end # # 9 CYS HB3 10 ASN HN 5.00 (# 15:10 Unique 4.48, 4.52 A) &rst ixpk= 15, nxpk= 10, iat= 139, 145, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU MDY 10 ASN HN 3.50 (# 18:10 Unique 3.50, 4.56 A) &rst ixpk= 18, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU HG 10 ASN HN 6.00 (# 19:10 Resolved postSane ) &rst ixpk= 19, nxpk= 10, iat= 467, 145, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HB3 10 ASN HN 6.00 (# 20:10 Unique 5.52, 5.61 A) &rst ixpk= 20, nxpk= 10, iat= 465, 145, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 10 ASN HB- 10 ASN HN 2.70 (# 21:10 Unique 2.30, 2.52 A) &rst ixpk= 21, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 149, 150, &end # # 0 AMB 10-2:22 10 ASN HN 6.00 (# 22:10 NMR Lookup Data ) &rst ixpk= 22, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 166, 163, 296, &end # # 21 HIS HN 47 TRP HN 5.00 (# 23:10 Preassigned 4.07, 4.43 A) &rst ixpk= 23, nxpk= 10, iat= 333, 739, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 ARG HN 47 TRP HN 3.50 (# 24:10 Preassigned 3.05, 3.20 A) &rst ixpk= 24, nxpk= 10, iat= 285, 739, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 LYS HN 47 TRP HN 5.00 (# 25:10 Unique 3.64, 3.77 A) &rst ixpk= 25, nxpk= 10, iat= 717, 739, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 TRP HD1 47 TRP HN 5.00 (# 27:10 Resolved postSane ) &rst ixpk= 27, nxpk= 10, iat= 747, 739, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 46 LYS HA 47 TRP HN 2.70 (# 29:10 Unique 1.94, 2.03 A) &rst ixpk= 29, nxpk= 10, iat= 719, 739, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 47 TRP HB+ 47 TRP HN 3.50 (# 30:10 Unique 2.29, 2.98 A) &rst ixpk= 30, nxpk= 10, iat= -1, 739, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 743, 744, &end # # 19 ARG HG- 47 TRP HN 5.00 (# 33:10 Unique 3.29, 3.48 A) &rst ixpk= 33, nxpk= 10, iat= -1, 739, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 292, 293, &end # # 19 ARG HG+ 47 TRP HN 5.00 (# 34:10 Unique 2.94, 3.32 A) &rst ixpk= 34, nxpk= 10, iat= -1, 739, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 292, 293, &end # # 46 LYS HB2 47 TRP HN 5.00 (# 35:10 Resolved postSane ) &rst ixpk= 35, nxpk= 10, iat= 721, 739, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 VAL MG2 47 TRP HN 6.00 (# 36:10 Unique 4.91, 6.19 A) &rst ixpk= 36, nxpk= 10, iat= -1, 739, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 711, 712, 713, &end # # 46 LYS HG- 47 TRP HN 3.50 (# 37:10 Unique 2.21, 2.34 A) &rst ixpk= 37, nxpk= 10, iat= -1, 739, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 724, 725, &end # # 46 LYS HG+ 47 TRP HN 3.50 (# 38:10 Unique 3.40, 3.52 A) &rst ixpk= 38, nxpk= 10, iat= -1, 739, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 724, 725, &end # # 46 LYS HB3 47 TRP HN 6.00 (# 39:10 Unique 4.07, 4.13 A) &rst ixpk= 39, nxpk= 10, iat= 722, 739, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HN 46 LYS HN 6.00 (# 40:10 Unique 2.29, 2.42 A) &rst ixpk= 40, nxpk= 10, iat= 333, 717, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 47 TRP HN 46 LYS HN 5.00 (# 41:10 Unique 3.64, 3.77 A) &rst ixpk= 41, nxpk= 10, iat= 739, 717, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 VAL HN 46 LYS HN 5.00 (# 42:10 Unique 2.35, 2.40 A) &rst ixpk= 42, nxpk= 10, iat= 701, 717, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 TRP HD1 46 LYS HN 5.00 (# 44:10 Resolved postSane ) &rst ixpk= 44, nxpk= 10, iat= 747, 717, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:46 46 LYS HN 5.00 (# 46:10 NMR Lookup Data ) &rst ixpk= 46, nxpk= 10, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 752, 346, &end # # 45 VAL HA 46 LYS HN 3.50 (# 48:10 Unique 3.41, 3.45 A) &rst ixpk= 48, nxpk= 10, iat= 703, 717, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 LYS HA 46 LYS HN 3.50 (# 49:10 Unique 2.01, 2.06 A) &rst ixpk= 49, nxpk= 10, iat= 719, 717, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 VAL HB 46 LYS HN 3.50 (# 50:10 Unique 2.72, 2.76 A) &rst ixpk= 50, nxpk= 10, iat= 705, 717, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 46 LYS HB2 46 LYS HN 3.50 (# 51:10 Unique 3.23, 3.28 A) &rst ixpk= 51, nxpk= 10, iat= 721, 717, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 VAL MG2 46 LYS HN 3.50 (# 53:10 Unique 2.05, 3.08 A) &rst ixpk= 53, nxpk= 10, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 711, 712, 713, &end # # 46 LYS HG- 46 LYS HN 5.00 (# 54:10 Unique 4.63, 4.72 A) &rst ixpk= 54, nxpk= 10, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 724, 725, &end # # 46 LYS HG+ 46 LYS HN 5.00 (# 55:10 Unique 5.04, 5.06 A) &rst ixpk= 55, nxpk= 10, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 724, 725, &end # # 46 LYS HB3 46 LYS HN 5.00 (# 56:10 Unique 3.58, 3.61 A) &rst ixpk= 56, nxpk= 10, iat= 722, 717, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 HIS HN 22 CYS HN 5.00 (# 60:10 Unique 3.94, 4.01 A) &rst ixpk= 60, nxpk= 10, iat= 333, 350, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 23 THR HN 22 CYS HN 6.00 (# 61:10 Resolved postSane ) &rst ixpk= 61, nxpk= 10, iat= 360, 350, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HD2 22 CYS HN 3.50 (# 62:10 Unique 2.41, 2.52 A) &rst ixpk= 62, nxpk= 10, iat= 346, 350, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 ASP HA 22 CYS HN 3.50 (# 63:10 Unique 2.93, 3.00 A) &rst ixpk= 63, nxpk= 10, iat= 450, 350, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HA 22 CYS HN 2.70 (# 64:10 Unique 2.10, 2.14 A) &rst ixpk= 64, nxpk= 10, iat= 335, 350, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 10-2:67 22 CYS HN 5.00 (# 67:10 Resolved postSane ) &rst ixpk= 67, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 429, 417, &end # # 22 CYS HA 22 CYS HN 3.50 (# 68:10 Unique 2.82, 2.85 A) &rst ixpk= 68, nxpk= 10, iat= 352, 350, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HB+ 22 CYS HN 2.70 (# 69:10 Unique 1.89, 2.57 A) &rst ixpk= 69, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 355, 354, &end # # 22 CYS HB- 22 CYS HN 2.70 (# 70:10 Unique 1.89, 2.57 A) &rst ixpk= 70, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 355, 354, &end # # 0 AMB 10-2:72 22 CYS HN 5.00 (# 72:10 NMR Lookup Data ) &rst ixpk= 72, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 337, 338, 431, 452, &end # # 0 AMB 10-2:73 22 CYS HN 5.00 (# 73:10 NMR Lookup Data ) &rst ixpk= 73, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 688, 689, 688, 689, 453, &end # # 44 MET HG1 22 CYS HN 5.00 (# 74:10 Unique 4.35, 4.40 A) &rst ixpk= 74, nxpk= 10, iat= 692, 350, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET ME 22 CYS HN 2.70 (# 75:10 Unique 2.87, 3.60 A) &rst ixpk= 75, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 695, 696, 697, &end # # 0 AMB 10-2:76 22 CYS HN 6.00 (# 76:10 NMR Lookup Data ) &rst ixpk= 76, nxpk= 10, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 366, 467, 370, &end # # 47 TRP HD1 47 TRP HE1 2.70 (# 78:10 Unique 2.50, 2.53 A) &rst ixpk= 78, nxpk= 10, iat= 747, 749, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 21 HIS HD2 47 TRP HE1 5.00 (# 79:10 Unique 4.66, 4.82 A) &rst ixpk= 79, nxpk= 10, iat= 346, 749, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 HIS HB+ 47 TRP HE1 3.50 (# 82:10 Unique 2.49, 3.10 A) &rst ixpk= 82, nxpk= 10, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 337, 338, &end # # 21 HIS HB- 47 TRP HE1 5.00 (# 83:10 Unique 2.49, 3.10 A) &rst ixpk= 83, nxpk= 10, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 337, 338, &end # # 45 VAL HB 47 TRP HE1 3.50 (# 84:10 Unique 3.51, 3.57 A) &rst ixpk= 84, nxpk= 10, iat= 705, 749, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 VAL MG2 47 TRP HE1 3.50 (# 85:10 Unique 2.18, 2.82 A) &rst ixpk= 85, nxpk= 10, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 711, 712, 713, &end # # 25 CYS HN 24 VAL HN 2.70 (# 87:10 Unique 2.78, 2.80 A) &rst ixpk= 87, nxpk= 10, iat= 390, 374, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 23 THR HN 24 VAL HN 2.70 (# 88:10 Unique 1.92, 1.95 A) &rst ixpk= 88, nxpk= 10, iat= 360, 374, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 10-2:91 24 VAL HN 3.50 (# 91:10 NMR Lookup Data ) &rst ixpk= 91, nxpk= 10, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 364, 362, 352, &end # # 25 CYS HA 24 VAL HN 6.00 (# 92:10 Unique 5.34, 5.36 A) &rst ixpk= 92, nxpk= 10, iat= 392, 374, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL HA 24 VAL HN 3.50 (# 93:10 Unique 2.58, 2.61 A) &rst ixpk= 93, nxpk= 10, iat= 376, 374, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HB2 24 VAL HN 5.00 (# 94:10 Unique 5.03, 5.06 A) &rst ixpk= 94, nxpk= 10, iat= 649, 374, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HB+ 24 VAL HN 3.50 (# 95:10 Unique 3.85, 4.65 A) &rst ixpk= 95, nxpk= 10, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 25 CYS HB- 24 VAL HN 5.00 (# 98:10 Unique 4.52, 5.05 A) &rst ixpk= 98, nxpk= 10, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 395, 394, &end # # 23 THR HG1 24 VAL HN 3.50 (# 99:10 Unique 2.03, 2.09 A) &rst ixpk= 99, nxpk= 10, iat= 370, 374, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 VAL HB 24 VAL HN 2.70 (# 100:10 Unique 1.97, 2.03 A) &rst ixpk= 100, nxpk= 10, iat= 378, 374, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 24 VAL MG1 24 VAL HN 2.70 (# 101:10 Unique 1.95, 2.73 A) &rst ixpk= 101, nxpk= 10, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 380, 381, 382, &end # # 24 VAL MG2 24 VAL HN 3.50 (# 102:10 Unique 4.11, 4.21 A) &rst ixpk= 102, nxpk= 10, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 384, 385, 386, &end # # 43 LYS HN 44 MET HN 6.00 (# 103:10 Unique 4.13, 4.20 A) &rst ixpk= 103, nxpk= 10, iat= 662, 684, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 23 THR HN 44 MET HN 6.00 (# 104:10 Resolved postSane ) &rst ixpk= 104, nxpk= 10, iat= 360, 684, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:106 44 MET HN 5.00 (# 106:10 Resolved postSane ) &rst ixpk= 106, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 645, 542, &end # # 44 MET HA 44 MET HN 3.50 (# 107:10 Preassigned 2.96, 2.98 A) &rst ixpk= 107, nxpk= 10, iat= 686, 684, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HA 44 MET HN 3.50 (# 108:10 Unique edited 4.42, 4.47 A) &rst ixpk= 108, nxpk= 10, iat= 352, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HA 44 MET HN 2.70 (# 109:10 Unique 1.86, 1.89 A) &rst ixpk= 109, nxpk= 10, iat= 664, 684, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 44 MET HG1 44 MET HN 5.00 (# 111:10 Unique 2.84, 2.91 A) &rst ixpk= 111, nxpk= 10, iat= 692, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HB2 44 MET HN 5.00 (# 112:10 Unique 4.16, 4.20 A) &rst ixpk= 112, nxpk= 10, iat= 666, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HG- 44 MET HN 3.50 (# 114:10 Unique 2.95, 3.04 A) &rst ixpk= 114, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 669, 670, &end # # 0 AMB 10-2:115 44 MET HN 5.00 (# 115:10 Resolved postSane ) &rst ixpk= 115, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 670, 370, &end # # 0 AMB 10-2:116 44 MET HN 2.70 (# 116:10 Resolved postSane ) &rst ixpk= 116, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 688, 689, 688, 689, &end # # 32 ILE HN 20 TRP HE1 5.00 (# 117:10 Unique 3.85, 4.04 A) &rst ixpk= 117, nxpk= 10, iat= 489, 319, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 TRP HZ2 20 TRP HE1 6.00 (# 120:10 Unique 2.79, 2.83 A) &rst ixpk= 120, nxpk= 10, iat= 322, 319, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:121 20 TRP HE1 2.70 (# 121:10 Resolved postSane ) &rst ixpk= 121, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 317, 549, &end # # 35 TYR HE2 20 TRP HE1 6.00 (# 123:10 Unique 4.57, 4.74 A) &rst ixpk= 123, nxpk= 10, iat= 547, 319, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 32 ILE HA 20 TRP HE1 3.50 (# 124:10 Unique 2.10, 2.22 A) &rst ixpk= 124, nxpk= 10, iat= 491, 319, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:126 20 TRP HE1 3.50 (# 126:10 NMR Lookup Data ) &rst ixpk= 126, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 537, 536, 819, 820, &end # # 46 LYS HE+ 20 TRP HE1 5.00 (# 127:10 Unique 3.51, 3.61 A) &rst ixpk= 127, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 730, 731, &end # # 32 ILE HB 20 TRP HE1 5.00 (# 128:10 Unique 3.82, 3.92 A) &rst ixpk= 128, nxpk= 10, iat= 493, 319, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 ILE HG1+ 20 TRP HE1 3.50 (# 129:10 Unique 3.24, 3.64 A) &rst ixpk= 129, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 499, 500, &end # # 32 ILE HG1- 20 TRP HE1 3.50 (# 130:10 Unique 3.24, 3.64 A) &rst ixpk= 130, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 499, 500, &end # # 32 ILE MG2 20 TRP HE1 2.70 (# 131:10 Unique 1.76, 2.79 A) &rst ixpk= 131, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 495, 496, 497, &end # # 32 ILE MD1 20 TRP HE1 3.50 (# 132:10 Unique 1.78, 2.41 A) &rst ixpk= 132, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 502, 503, 504, &end # # 46 LYS HG- 20 TRP HE1 6.00 (# 133:10 Unique 5.18, 5.35 A) &rst ixpk= 133, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 724, 725, &end # # 46 LYS HG+ 20 TRP HE1 6.00 (# 134:10 Unique 3.68, 3.79 A) &rst ixpk= 134, nxpk= 10, iat= -1, 319, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 724, 725, &end # # 10 ASN HN 29 ASP HN 3.50 (# 137:10 Preassigned 3.28, 3.32 A) &rst ixpk= 137, nxpk= 10, iat= 145, 448, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU HN 29 ASP HN 6.00 (# 138:10 Unique 4.42, 4.49 A) &rst ixpk= 138, nxpk= 10, iat= 460, 448, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:139 29 ASP HN 6.00 (# 139:10 Resolved postSane ) &rst ixpk= 139, nxpk= 10, iat= -1, 448, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 427, 350, &end # # 10 ASN HD2- 29 ASP HN 5.00 (# 140:10 Unique 3.46, 4.21 A) &rst ixpk= 140, nxpk= 10, iat= -1, 448, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 154, 155, &end # # 0 AMB 10-2:141 29 ASP HN 5.00 (# 141:10 Resolved postSane ) &rst ixpk= 141, nxpk= 10, iat= -1, 448, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 444, 435, &end # # 0 AMB 10-2:142 29 ASP HN 6.00 (# 142:10 Single Ambig) &rst ixpk= 142, nxpk= 10, iat= -1, 448, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 442, 437, &end # # 29 ASP HA 29 ASP HN 3.50 (# 143:10 Unique 2.93, 2.95 A) &rst ixpk= 143, nxpk= 10, iat= 450, 448, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 HIS HA 29 ASP HN 6.00 (# 144:10 Unique 4.70, 4.75 A) &rst ixpk= 144, nxpk= 10, iat= 335, 448, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 TYR HA 29 ASP HN 2.70 (# 145:10 Unique 2.30, 2.37 A) &rst ixpk= 145, nxpk= 10, iat= 429, 448, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 10 ASN HA 29 ASP HN 6.00 (# 146:10 Unique 4.41, 4.50 A) &rst ixpk= 146, nxpk= 10, iat= 147, 448, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 CYS HA 29 ASP HN 6.00 (# 147:10 Unique 5.29, 5.33 A) &rst ixpk= 147, nxpk= 10, iat= 137, 448, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 10 ASN HB+ 29 ASP HN 3.50 (# 148:10 Unique 1.97, 2.12 A) &rst ixpk= 148, nxpk= 10, iat= -1, 448, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 149, 150, &end # # 29 ASP HB2 29 ASP HN 3.50 (# 149:10 Resolved postSane ) &rst ixpk= 149, nxpk= 10, iat= 452, 448, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HB- 29 ASP HN 3.50 (# 151:10 Unique 1.97, 2.12 A) &rst ixpk= 151, nxpk= 10, iat= -1, 448, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 149, 150, &end # # 30 LEU HG 29 ASP HN 6.00 (# 152:10 Unique 3.87, 3.94 A) &rst ixpk= 152, nxpk= 10, iat= 467, 448, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 35 TYR HN 34 CYS HN 3.50 (# 155:10 Unique 2.49, 2.54 A) &rst ixpk= 155, nxpk= 10, iat= 532, 522, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 ASN HN 34 CYS HN 3.50 (# 156:10 Unique 2.71, 2.74 A) &rst ixpk= 156, nxpk= 10, iat= 508, 522, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 ASN HA 34 CYS HN 5.00 (# 158:10 Unique 3.52, 3.55 A) &rst ixpk= 158, nxpk= 10, iat= 510, 522, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 CYS HA 34 CYS HN 3.50 (# 159:10 Preassigned 2.91, 2.93 A) &rst ixpk= 159, nxpk= 10, iat= 524, 522, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB2 34 CYS HN 5.00 (# 160:10 Unique 4.55, 4.72 A) &rst ixpk= 160, nxpk= 10, iat= 484, 522, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:161 34 CYS HN 3.50 (# 161:10 Resolved postSane ) &rst ixpk= 161, nxpk= 10, iat= -1, 522, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 512, 513, 512, 513, &end # # 34 CYS HB2 34 CYS HN 2.70 (# 162:10 Unique 2.30, 2.33 A) &rst ixpk= 162, nxpk= 10, iat= 527, 522, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 30 LEU HB3 34 CYS HN 5.00 (# 163:10 Unique 4.00, 4.11 A) &rst ixpk= 163, nxpk= 10, iat= 465, 522, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:164 34 CYS HN 6.00 (# 164:10 NMR Lookup Data ) &rst ixpk= 164, nxpk= 10, iat= -1, 522, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 464, 499, 500, &end # # 0 AMB 10-2:165 34 CYS HN 5.00 (# 165:10 NMR Lookup Data ) &rst ixpk= 165, nxpk= 10, iat= -1, 522, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 473, 474, 475, 495, 496, 497, &end # # 0 AMB 10-2:166 34 CYS HN 5.00 (# 166:10 Resolved postSane ) &rst ixpk= 166, nxpk= 10, iat= -1, 522, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 246, 247, 248, &end # # 9 CYS HB2 34 CYS HN 6.00 (# 167:10 Preassigned 5.27, 5.40 A) &rst ixpk= 167, nxpk= 10, iat= 140, 522, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:168 52 ASP HN 2.70 (# 168:10 NMR Lookup Data ) &rst ixpk= 168, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 817, 798, &end # # 0 AMB 10-2:169 52 ASP HN 5.00 (# 169:10 NMR Lookup Data ) &rst ixpk= 169, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 275, 791, 792, &end # # 0 AMB 10-2:170 52 ASP HN 3.50 (# 170:10 NMR Lookup Data ) &rst ixpk= 170, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 819, 820, 819, 820, &end # # 0 AMB 10-2:171 52 ASP HN 5.00 (# 171:10 Resolved postSane ) &rst ixpk= 171, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 800, 801, 800, 801, &end # # 51 LEU MDX 52 ASP HN 5.00 (# 172:10 Unique 4.52, 5.42 A) &rst ixpk= 172, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 805, 806, 807, 809, 810, 811, &end # # 18 THR MG2 52 ASP HN 6.00 (# 173:10 Unique 2.34, 3.93 A) &rst ixpk= 173, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 277, 278, 279, &end # # 18 THR MG2 52 ASP HN 6.00 (# 174:10 Unique 2.34, 3.93 A) &rst ixpk= 174, nxpk= 10, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 277, 278, 279, &end # # 10 ASN HN 9 CYS HN 5.00 (# 175:10 Unique 4.35, 4.39 A) &rst ixpk= 175, nxpk= 10, iat= 145, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HN 9 CYS HN 5.00 (# 176:10 Unique 4.85, 4.91 A) &rst ixpk= 176, nxpk= 10, iat= 479, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 LYS HN 9 CYS HN 5.00 (# 177:10 Unique 4.07, 4.13 A) &rst ixpk= 177, nxpk= 10, iat= 184, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 HIS HA 9 CYS HN 5.00 (# 178:10 Unique 3.63, 3.99 A) &rst ixpk= 178, nxpk= 10, iat= 225, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 THR HA 9 CYS HN 2.70 (# 179:10 Unique 2.24, 2.29 A) &rst ixpk= 179, nxpk= 10, iat= 123, 135, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 13 LYS HA 9 CYS HN 5.00 (# 181:10 Resolved postSane ) &rst ixpk= 181, nxpk= 10, iat= 186, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 THR HB 9 CYS HN 3.50 (# 182:10 Unique 3.28, 3.38 A) &rst ixpk= 182, nxpk= 10, iat= 125, 135, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:183 9 CYS HN 5.00 (# 183:10 Resolved postSane ) &rst ixpk= 183, nxpk= 10, iat= -1, 135, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 210, 211, 210, 211, &end # # 0 AMB 10-2:184 9 CYS HN 5.00 (# 184:10 Resolved postSane ) &rst ixpk= 184, nxpk= 10, iat= -1, 135, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 179, 178, 227, 228, &end # # 31 CYS HB3 9 CYS HN 5.00 (# 185:10 Unique 5.97, 6.01 A) &rst ixpk= 185, nxpk= 10, iat= 483, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HB2 9 CYS HN 3.50 (# 186:10 Unique 2.85, 2.88 A) &rst ixpk= 186, nxpk= 10, iat= 140, 135, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:187 9 CYS HN 2.70 (# 187:10 NMR Lookup Data ) &rst ixpk= 187, nxpk= 10, iat= -1, 135, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 246, 247, 248, 127, 128, 129, &end # # 16 VAL MG2 9 CYS HN 5.00 (# 188:10 Unique 2.61, 3.52 A) &rst ixpk= 188, nxpk= 10, iat= -1, 135, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 9 CYS HA 9 CYS HN 5.00 (# 189:10 Unique 2.96, 2.98 A) &rst ixpk= 189, nxpk= 10, iat= 137, 135, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HB3 9 CYS HN 2.70 (# 190:10 Unique 2.32, 2.36 A) &rst ixpk= 190, nxpk= 10, iat= 139, 135, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 29 ASP HN 28 TYR HN 6.00 (# 191:10 Resolved postSane ) &rst ixpk= 191, nxpk= 10, iat= 448, 427, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:192 28 TYR HN 5.00 (# 192:10 NMR Lookup Data ) &rst ixpk= 192, nxpk= 10, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 346, 435, &end # # 27 ASP HA 28 TYR HN 2.70 (# 194:10 Resolved postSane ) &rst ixpk= 194, nxpk= 10, iat= 417, 427, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 22 CYS HB+ 28 TYR HN 3.50 (# 196:10 Unique 2.62, 2.92 A) &rst ixpk= 196, nxpk= 10, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 25 CYS HB+ 28 TYR HN 3.50 (# 197:10 Unique 2.34, 3.31 A) &rst ixpk= 197, nxpk= 10, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 395, 394, &end # # 22 CYS HB- 28 TYR HN 3.50 (# 198:10 Unique 2.62, 2.92 A) &rst ixpk= 198, nxpk= 10, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 0 AMB 10-2:199 28 TYR HN 2.70 (# 199:10 NMR Lookup Data ) &rst ixpk= 199, nxpk= 10, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 395, 394, 432, &end # # 28 TYR HB2 28 TYR HN 2.70 (# 200:10 Unique 2.32, 2.39 A) &rst ixpk= 200, nxpk= 10, iat= 431, 427, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 10-2:201 28 TYR HN 5.00 (# 201:10 Resolved postSane ) &rst ixpk= 201, nxpk= 10, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 404, 405, 404, 405, &end # # 6 VAL HN 7 TYR HN 6.00 (# 202:10 Unique 4.44, 4.48 A) &rst ixpk= 202, nxpk= 10, iat= 84, 100, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:203 7 TYR HN 5.00 (# 203:10 NMR Lookup Data ) &rst ixpk= 203, nxpk= 10, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 236, 117, &end # # 0 AMB 10-2:204 7 TYR HN 5.00 (# 204:10 NMR Lookup Data ) &rst ixpk= 204, nxpk= 10, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 115, 110, &end # # 15 HIS HA 7 TYR HN 5.00 (# 205:10 Unique 3.90, 4.32 A) &rst ixpk= 205, nxpk= 10, iat= 225, 100, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 VAL HA 7 TYR HN 2.70 (# 208:10 Unique 1.87, 1.95 A) &rst ixpk= 208, nxpk= 10, iat= 86, 100, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 10-2:209 7 TYR HN 5.00 (# 209:10 Resolved postSane ) &rst ixpk= 209, nxpk= 10, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 227, 228, 227, 228, &end # # 7 TYR HB2 7 TYR HN 2.70 (# 210:10 Unique 2.20, 2.55 A) &rst ixpk= 210, nxpk= 10, iat= 104, 100, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 7 TYR HB3 7 TYR HN 3.50 (# 211:10 edited Resolved postSane ) &rst ixpk= 211, nxpk= 10, iat= 105, 100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 0 AMB 10-2:212 7 TYR HN 6.00 (# 212:10 NMR Lookup Data ) &rst ixpk= 212, nxpk= 10, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 296, 244, &end # # 0 AMB 10-2:214 7 TYR HN 2.70 (# 214:10 NMR Lookup Data ) &rst ixpk= 214, nxpk= 10, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 90, 91, 92, 94, 95, 96, &end # # 16 VAL HN 7 TYR HN 5.00 (# 215:10 Unique 2.60, 2.81 A) &rst ixpk= 215, nxpk= 10, iat= 240, 100, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 GLU HA 7 TYR HN 5.00 (# 216:10 Unique 3.74, 4.05 A) &rst ixpk= 216, nxpk= 10, iat= 258, 100, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 24 VAL HN 25 CYS HN 2.70 (# 217:10 Unique 2.78, 2.80 A) &rst ixpk= 217, nxpk= 10, iat= 374, 390, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 23 THR HN 25 CYS HN 5.00 (# 220:10 Unique 3.64, 3.65 A) &rst ixpk= 220, nxpk= 10, iat= 360, 390, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:222 25 CYS HN 6.00 (# 222:10 NMR Lookup Data ) &rst ixpk= 222, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 346, 444, &end # # 0 AMB 10-2:223 25 CYS HN 5.00 (# 223:10 Resolved postSane ) &rst ixpk= 223, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 352, 362, &end # # 25 CYS HA 25 CYS HN 3.50 (# 224:10 Unique 2.80, 2.82 A) &rst ixpk= 224, nxpk= 10, iat= 392, 390, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HB2 25 CYS HN 6.00 (# 226:10 Unique 4.33, 4.44 A) &rst ixpk= 226, nxpk= 10, iat= 649, 390, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 22 CYS HB+ 25 CYS HN 3.50 (# 227:10 Unique 2.10, 3.07 A) &rst ixpk= 227, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 25 CYS HB+ 25 CYS HN 3.50 (# 228:10 Unique 1.91, 2.45 A) &rst ixpk= 228, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 395, 394, &end # # 25 CYS HB- 25 CYS HN 2.70 (# 229:10 Unique 1.91, 2.45 A) &rst ixpk= 229, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 395, 394, &end # # 28 TYR HB2 25 CYS HN 5.00 (# 230:10 Unique 5.09, 5.17 A) &rst ixpk= 230, nxpk= 10, iat= 431, 390, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 24 VAL HB 25 CYS HN 3.50 (# 231:10 Unique 3.19, 3.23 A) &rst ixpk= 231, nxpk= 10, iat= 378, 390, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 VAL MG1 25 CYS HN 3.50 (# 232:10 Unique 1.72, 2.31 A) &rst ixpk= 232, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 380, 381, 382, &end # # 24 VAL MG2 25 CYS HN 3.50 (# 233:10 Unique 2.92, 3.61 A) &rst ixpk= 233, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 384, 385, 386, &end # # 0 AMB 10-2:234 21 HIS HN 5.00 (# 234:10 Single Ambig) &rst ixpk= 234, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 309, 460, &end # # 47 TRP HN 21 HIS HN 6.00 (# 235:10 Preassigned 4.07, 4.43 A) &rst ixpk= 235, nxpk= 10, iat= 739, 333, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 45 VAL HN 21 HIS HN 3.50 (# 236:10 Preassigned 2.82, 2.88 A) &rst ixpk= 236, nxpk= 10, iat= 701, 333, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HN 21 HIS HN 6.00 (# 237:10 Unique 3.94, 4.01 A) &rst ixpk= 237, nxpk= 10, iat= 350, 333, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 47 TRP HD1 21 HIS HN 5.00 (# 238:10 Unique 4.41, 4.61 A) &rst ixpk= 238, nxpk= 10, iat= 747, 333, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 HIS HD2 21 HIS HN 6.00 (# 239:10 Resolved postSane ) &rst ixpk= 239, nxpk= 10, iat= 346, 333, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HA 21 HIS HN 3.50 (# 240:10 Unique 2.95, 2.97 A) &rst ixpk= 240, nxpk= 10, iat= 335, 333, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 MET HA 21 HIS HN 6.00 (# 241:10 Unique 3.82, 3.92 A) &rst ixpk= 241, nxpk= 10, iat= 686, 333, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 46 LYS HA 21 HIS HN 3.50 (# 242:10 Unique 2.50, 2.70 A) &rst ixpk= 242, nxpk= 10, iat= 719, 333, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:243 21 HIS HN 3.50 (# 243:10 NMR Lookup Data ) &rst ixpk= 243, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 314, 313, &end # # 21 HIS HB+ 21 HIS HN 2.70 (# 244:10 Unique 2.50, 2.99 A) &rst ixpk= 244, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 337, 338, &end # # 21 HIS HB- 21 HIS HN 3.50 (# 245:10 Unique 2.50, 2.99 A) &rst ixpk= 245, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 337, 338, &end # # 0 AMB 10-2:246 21 HIS HN 3.50 (# 246:10 Resolved postSane ) &rst ixpk= 246, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 688, 689, 688, 689, &end # # 44 MET ME 21 HIS HN 5.00 (# 247:10 Unique 2.98, 4.12 A) &rst ixpk= 247, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 695, 696, 697, &end # # 45 VAL MG2 21 HIS HN 3.50 (# 248:10 Unique 3.22, 4.23 A) &rst ixpk= 248, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 711, 712, 713, &end # # 0 AMB 10-2:249 21 HIS HN 6.00 (# 249:10 NMR Lookup Data ) &rst ixpk= 249, nxpk= 10, iat= -1, 333, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 366, 292, 289, 290, 289, 290, &end # # 25 CYS HA 26 GLU HN 2.70 (# 250:10 Resolved postSane ) &rst ixpk= 250, nxpk= 10, iat= 392, 400, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 25 CYS HB+ 26 GLU HN 3.50 (# 251:10 Unique 2.64, 3.34 A) &rst ixpk= 251, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 395, 394, &end # # 26 GLU HG1 26 GLU HN 5.00 (# 252:10 Resolved postSane ) &rst ixpk= 252, nxpk= 10, iat= 408, 400, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:253 26 GLU HN 3.50 (# 253:10 Resolved postSane ) &rst ixpk= 253, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 404, 405, 404, 405, &end # # 25 CYS HB- 26 GLU HN 5.00 (# 254:10 Unique 2.64, 3.34 A) &rst ixpk= 254, nxpk= 10, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 395, 394, &end # # 21 HIS HN 20 TRP HN 6.00 (# 255:10 Unique 4.33, 4.38 A) &rst ixpk= 255, nxpk= 10, iat= 333, 309, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 19 ARG HN 20 TRP HN 5.00 (# 256:10 Unique 4.34, 4.41 A) &rst ixpk= 256, nxpk= 10, iat= 285, 309, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 TRP HD1 20 TRP HN 5.00 (# 258:10 Unique 2.58, 2.63 A) &rst ixpk= 258, nxpk= 10, iat= 317, 309, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HA 20 TRP HN 6.00 (# 259:10 Unique 4.61, 4.66 A) &rst ixpk= 259, nxpk= 10, iat= 462, 309, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 19 ARG HA 20 TRP HN 2.70 (# 260:10 Unique 2.25, 2.36 A) &rst ixpk= 260, nxpk= 10, iat= 287, 309, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 10-2:261 20 TRP HN 5.00 (# 261:10 NMR Lookup Data ) &rst ixpk= 261, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 491, 719, &end # # 20 TRP HB2 20 TRP HN 2.70 (# 262:10 Unique 2.46, 2.52 A) &rst ixpk= 262, nxpk= 10, iat= 313, 309, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 19 ARG HD- 20 TRP HN 5.00 (# 263:10 Resolved postSane ) &rst ixpk= 263, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 295, 296, &end # # 19 ARG HD+ 20 TRP HN 5.00 (# 264:10 Resolved postSane ) &rst ixpk= 264, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 295, 296, &end # # 44 MET ME 20 TRP HN 6.00 (# 265:10 Unique 4.30, 4.90 A) &rst ixpk= 265, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 695, 696, 697, &end # # 19 ARG HB+ 20 TRP HN 2.70 (# 267:10 Unique 2.22, 3.03 A) &rst ixpk= 267, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 289, 290, &end # # 19 ARG HG+ 20 TRP HN 5.00 (# 268:10 Unique 2.82, 3.01 A) &rst ixpk= 268, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 292, 293, &end # # 0 AMB 10-2:269 20 TRP HN 5.00 (# 269:10 NMR Lookup Data ) &rst ixpk= 269, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 502, 503, 504, 721, &end # # 16 VAL MG2 20 TRP HN 6.00 (# 270:10 Unique 5.08, 5.94 A) &rst ixpk= 270, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 250, 251, 252, &end # # 29 ASP HA 20 TRP HN 5.00 (# 271:10 Unique 4.52, 4.59 A) &rst ixpk= 271, nxpk= 10, iat= 450, 309, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HB2 20 TRP HN 3.50 (# 273:10 Resolved postSane ) &rst ixpk= 273, nxpk= 10, iat= 464, 309, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 ARG HB- 20 TRP HN 3.50 (# 274:10 Unique 2.22, 3.03 A) &rst ixpk= 274, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 289, 290, &end # # 27 ASP HA 27 ASP HN 2.70 (# 277:10 Unique 2.14, 2.23 A) &rst ixpk= 277, nxpk= 10, iat= 417, 415, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 26 GLU HA 27 ASP HN 2.70 (# 278:10 Unique 2.37, 2.47 A) &rst ixpk= 278, nxpk= 10, iat= 402, 415, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 25 CYS HB+ 27 ASP HN 5.00 (# 280:10 Unique 3.84, 4.68 A) &rst ixpk= 280, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 395, 394, &end # # 27 ASP HB2 27 ASP HN 3.50 (# 281:10 Unique 2.78, 2.87 A) &rst ixpk= 281, nxpk= 10, iat= 419, 415, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 25 CYS HB- 27 ASP HN 6.00 (# 282:10 Resolved postSane ) &rst ixpk= 282, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 395, 394, &end # # 27 ASP HB3 27 ASP HN 3.50 (# 283:10 Unique 2.82, 3.56 A) &rst ixpk= 283, nxpk= 10, iat= 420, 415, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:284 27 ASP HN 5.00 (# 284:10 Resolved postSane ) &rst ixpk= 284, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 408, 407, &end # # 0 AMB 10-2:285 27 ASP HN 6.00 (# 285:10 Resolved postSane ) &rst ixpk= 285, nxpk= 10, iat= -1, 415, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 404, 405, 404, 405, &end # # 39 SER HN 38 LYS HN 5.00 (# 290:10 Unique 2.33, 2.49 A) &rst ixpk= 290, nxpk= 10, iat= 603, 581, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 THR HN 38 LYS HN 3.50 (# 291:10 Unique 2.31, 2.62 A) &rst ixpk= 291, nxpk= 10, iat= 567, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LYS HA 38 LYS HN 3.50 (# 292:10 Resolved postSane ) &rst ixpk= 292, nxpk= 10, iat= 583, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 CYS HA 38 LYS HN 5.00 (# 293:10 Preassigned 3.17, 3.57 A) &rst ixpk= 293, nxpk= 10, iat= 524, 581, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 TYR HA 38 LYS HN 5.00 (# 294:10 Resolved postSane ) &rst ixpk= 294, nxpk= 10, iat= 534, 581, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:295 38 LYS HN 2.70 (# 295:10 Resolved postSane ) &rst ixpk= 295, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 585, 586, 585, 586, &end # # 0 AMB 10-2:296 38 LYS HN 5.00 (# 296:10 Resolved postSane ) &rst ixpk= 296, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 592, 591, &end # # 38 LYS HG- 38 LYS HN 3.50 (# 297:10 Unique 1.89, 2.21 A) &rst ixpk= 297, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 588, 589, &end # # 37 THR MG2 38 LYS HN 5.00 (# 298:10 Unique 4.38, 4.95 A) &rst ixpk= 298, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 573, 574, 575, &end # # 20 TRP HN 19 ARG HN 5.00 (# 301:10 Unique 4.34, 4.41 A) &rst ixpk= 301, nxpk= 10, iat= 309, 285, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 TRP HN 19 ARG HN 3.50 (# 302:10 Preassigned 3.05, 3.20 A) &rst ixpk= 302, nxpk= 10, iat= 739, 285, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 ARG HA 19 ARG HN 3.50 (# 305:10 Unique 2.93, 2.97 A) &rst ixpk= 305, nxpk= 10, iat= 287, 285, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 THR HA 19 ARG HN 5.00 (# 307:10 Unique 2.05, 2.20 A) &rst ixpk= 307, nxpk= 10, iat= 273, 285, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HA1 19 ARG HN 5.00 (# 308:10 Unique 2.82, 3.29 A) &rst ixpk= 308, nxpk= 10, iat= 766, 285, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HA2 19 ARG HN 3.50 (# 309:10 Unique 3.37, 3.54 A) &rst ixpk= 309, nxpk= 10, iat= 765, 285, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 TRP HB+ 19 ARG HN 3.50 (# 310:10 Unique 3.38, 4.13 A) &rst ixpk= 310, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 743, 744, &end # # 47 TRP HB- 19 ARG HN 5.00 (# 311:10 Unique 3.38, 4.13 A) &rst ixpk= 311, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 743, 744, &end # # 0 AMB 10-2:312 19 ARG HN 5.00 (# 312:10 NMR Lookup Data ) &rst ixpk= 312, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 730, 295, 731, &end # # 0 AMB 10-2:318 19 ARG HN 2.70 (# 318:10 Resolved postSane ) &rst ixpk= 318, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 277, 278, 279, 502, 503, 504, &end # # 16 VAL MG2 19 ARG HN 6.00 (# 320:10 Unique 4.54, 5.57 A) &rst ixpk= 320, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 250, 251, 252, &end # # 46 LYS HG+ 19 ARG HN 6.00 (# 322:10 Unique 4.08, 4.34 A) &rst ixpk= 322, nxpk= 10, iat= -1, 285, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 724, 725, &end # # 3 ASP HA 4 ARG HN 3.50 (# 323:10 Unique 2.33, 2.49 A) &rst ixpk= 323, nxpk= 10, iat= 30, 40, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 ARG HA 4 ARG HN 5.00 (# 324:10 Unique 2.20, 2.40 A) &rst ixpk= 324, nxpk= 10, iat= 42, 40, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:325 4 ARG HN 5.00 (# 325:10 Resolved postSane ) &rst ixpk= 325, nxpk= 10, iat= -1, 40, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 44, 45, 44, 45, &end # # 4 ARG HG+ 4 ARG HN 5.00 (# 326:10 Unique 1.94, 2.42 A) &rst ixpk= 326, nxpk= 10, iat= -1, 40, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 47, 48, &end # # 52 ASP HN 51 LEU HN 5.00 (# 327:10 Unique 2.22, 3.36 A) &rst ixpk= 327, nxpk= 10, iat= 815, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LEU HA 51 LEU HN 3.50 (# 328:10 Unique 2.14, 2.49 A) &rst ixpk= 328, nxpk= 10, iat= 798, 796, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:329 51 LEU HN 3.50 (# 329:10 Resolved postSane ) &rst ixpk= 329, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 792, 791, &end # # 0 AMB 10-2:330 51 LEU HN 2.70 (# 330:10 Resolved postSane ) &rst ixpk= 330, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 800, 801, 800, 801, &end # # 51 LEU MDX 51 LEU HN 5.00 (# 331:10 Unique 2.15, 3.18 A) &rst ixpk= 331, nxpk= 10, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 805, 806, 807, 809, 810, 811, &end # # 42 HIS HB2 43 LYS HN 3.50 (# 334:10 Unique 3.41, 3.51 A) &rst ixpk= 334, nxpk= 10, iat= 649, 662, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:336 0 AMB 10-1:336 2.70 (# 336:10 NMR Lookup Data ) &rst ixpk= 336, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 227, 228, 227, 228, 650, igr2= 223, 662, &end # # 43 LYS HB2 43 LYS HN 2.70 (# 337:10 Unique 2.48, 2.54 A) &rst ixpk= 337, nxpk= 10, iat= 666, 662, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 43 LYS HB3 43 LYS HN 2.70 (# 338:10 Unique 2.66, 2.73 A) &rst ixpk= 338, nxpk= 10, iat= 667, 662, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 43 LYS HG- 43 LYS HN 6.00 (# 339:10 Unique 4.54, 4.59 A) &rst ixpk= 339, nxpk= 10, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 669, 670, &end # # 0 AMB 10-2:340 43 LYS HN 6.00 (# 340:10 NMR Lookup Data ) &rst ixpk= 340, nxpk= 10, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 370, 670, &end # # 24 VAL HB 43 LYS HN 6.00 (# 341:10 Unique 2.85, 2.97 A) &rst ixpk= 341, nxpk= 10, iat= 378, 662, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL MG1 43 LYS HN 5.00 (# 342:10 Unique 2.73, 3.81 A) &rst ixpk= 342, nxpk= 10, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 380, 381, 382, &end # # 0 AMB 10-2:343 0 AMB 10-1:343 6.00 (# 343:10 Resolved postSane ) &rst ixpk= 343, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 219, 658, igr2= 223, 662, &end # # 0 AMB 10-2:344 0 AMB 10-1:344 5.00 (# 344:10 NMR Lookup Data ) &rst ixpk= 344, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 658, 236, igr2= 662, 223, &end # # 42 HIS HN 43 LYS HN 5.00 (# 345:10 Unique 4.38, 4.48 A) &rst ixpk= 345, nxpk= 10, iat= 645, 662, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HN 43 LYS HN 5.00 (# 346:10 Unique 4.13, 4.20 A) &rst ixpk= 346, nxpk= 10, iat= 684, 662, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HA 43 LYS HN 3.50 (# 352:10 Unique 2.86, 2.88 A) &rst ixpk= 352, nxpk= 10, iat= 664, 662, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 CYS HN 35 TYR HN 2.70 (# 353:10 Unique 2.49, 2.54 A) &rst ixpk= 353, nxpk= 10, iat= 522, 532, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 33 ASN HN 35 TYR HN 6.00 (# 354:10 Unique 4.25, 4.36 A) &rst ixpk= 354, nxpk= 10, iat= 508, 532, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 ASN HN 35 TYR HN 3.50 (# 355:10 Unique 2.74, 2.79 A) &rst ixpk= 355, nxpk= 10, iat= 553, 532, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU HA 35 TYR HN 6.00 (# 357:10 Unique 4.50, 4.54 A) &rst ixpk= 357, nxpk= 10, iat= 462, 532, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 36 ASN HA 35 TYR HN 6.00 (# 360:10 Unique 5.34, 5.37 A) &rst ixpk= 360, nxpk= 10, iat= 555, 532, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 34 CYS HA 35 TYR HN 3.50 (# 361:10 Unique 3.63, 3.66 A) &rst ixpk= 361, nxpk= 10, iat= 524, 532, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:362 35 TYR HN 2.70 (# 362:10 Resolved postSane ) &rst ixpk= 362, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 534, 491, &end # # 34 CYS HB2 35 TYR HN 3.50 (# 363:10 Unique 2.76, 2.82 A) &rst ixpk= 363, nxpk= 10, iat= 527, 532, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 CYS HB3 35 TYR HN 3.50 (# 364:10 Unique 3.18, 3.31 A) &rst ixpk= 364, nxpk= 10, iat= 526, 532, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 TYR HB2 35 TYR HN 2.70 (# 365:10 Unique 2.60, 2.64 A) &rst ixpk= 365, nxpk= 10, iat= 536, 532, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 35 TYR HB3 35 TYR HN 2.70 (# 366:10 Resolved postSane ) &rst ixpk= 366, nxpk= 10, iat= 537, 532, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 30 LEU HB3 35 TYR HN 3.50 (# 368:10 Unique 2.22, 2.28 A) &rst ixpk= 368, nxpk= 10, iat= 465, 532, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:369 35 TYR HN 6.00 (# 369:10 Resolved postSane ) &rst ixpk= 369, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 589, 588, 467, &end # # 30 LEU MDY 35 TYR HN 5.00 (# 370:10 Unique 3.95, 4.87 A) &rst ixpk= 370, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU MDX 35 TYR HN 3.50 (# 371:10 Unique 3.27, 4.23 A) &rst ixpk= 371, nxpk= 10, iat= -1, 532, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 13 LYS HN 14 HIS HN 5.00 (# 374:10 Unique 2.52, 2.62 A) &rst ixpk= 374, nxpk= 10, iat= 184, 206, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 14 HIS HD2 14 HIS HN 5.00 (# 376:10 Unique 3.25, 3.41 A) &rst ixpk= 376, nxpk= 10, iat= 219, 206, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 LYS HA 14 HIS HN 5.00 (# 378:10 Unique 2.93, 3.19 A) &rst ixpk= 378, nxpk= 10, iat= 186, 206, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:380 14 HIS HN 3.50 (# 380:10 Resolved postSane ) &rst ixpk= 380, nxpk= 10, iat= -1, 206, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 210, 211, 210, 211, &end # # 12 CYS HB+ 14 HIS HN 3.50 (# 381:10 Unique 1.93, 2.44 A) &rst ixpk= 381, nxpk= 10, iat= -1, 206, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 179, 178, &end # # 9 CYS HB2 14 HIS HN 6.00 (# 382:10 Unique 4.53, 4.97 A) &rst ixpk= 382, nxpk= 10, iat= 140, 206, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 13 LYS HB2 14 HIS HN 6.00 (# 383:10 Unique 3.71, 3.86 A) &rst ixpk= 383, nxpk= 10, iat= 188, 206, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 39 SER HA 40 HIS HN 3.50 (# 386:10 Unique 2.39, 2.49 A) &rst ixpk= 386, nxpk= 10, iat= 605, 614, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:387 40 HIS HN 6.00 (# 387:10 Resolved postSane ) &rst ixpk= 387, nxpk= 10, iat= -1, 614, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 607, 608, 607, 608, &end # # 0 AMB 10-2:388 40 HIS HN 3.50 (# 388:10 Resolved postSane ) &rst ixpk= 388, nxpk= 10, iat= -1, 614, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 618, 619, 618, 619, &end # # 35 TYR HN 31 CYS HN 5.00 (# 389:10 Resolved postSane ) &rst ixpk= 389, nxpk= 10, iat= 532, 479, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 GLU HN 31 CYS HN 6.00 (# 390:10 Unique 4.49, 4.53 A) &rst ixpk= 390, nxpk= 10, iat= 159, 479, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 CYS HN 31 CYS HN 6.00 (# 391:10 Unique 4.85, 4.91 A) &rst ixpk= 391, nxpk= 10, iat= 135, 479, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 30 LEU HA 31 CYS HN 2.70 (# 392:10 Unique 2.24, 2.27 A) &rst ixpk= 392, nxpk= 10, iat= 462, 479, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 31 CYS HA 31 CYS HN 3.50 (# 393:10 Unique 2.88, 2.90 A) &rst ixpk= 393, nxpk= 10, iat= 481, 479, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HA 31 CYS HN 5.00 (# 394:10 Unique 2.95, 3.02 A) &rst ixpk= 394, nxpk= 10, iat= 137, 479, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HB2 31 CYS HN 3.50 (# 395:10 Unique 2.73, 2.76 A) &rst ixpk= 395, nxpk= 10, iat= 484, 479, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 CYS HB2 31 CYS HN 3.50 (# 396:10 Unique 2.37, 2.44 A) &rst ixpk= 396, nxpk= 10, iat= 527, 479, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HB2 31 CYS HN 3.50 (# 398:10 Unique 2.11, 2.18 A) &rst ixpk= 398, nxpk= 10, iat= 140, 479, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU MDY 31 CYS HN 3.50 (# 401:10 Unique 3.14, 4.15 A) &rst ixpk= 401, nxpk= 10, iat= -1, 479, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 469, 470, 471, 473, 474, 475, &end # # 31 CYS HB3 31 CYS HN 2.70 (# 404:10 Unique 3.51, 3.55 A) &rst ixpk= 404, nxpk= 10, iat= 483, 479, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 30 LEU HB3 31 CYS HN 3.50 (# 405:10 Unique 2.95, 3.04 A) &rst ixpk= 405, nxpk= 10, iat= 465, 479, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 LEU HB2 31 CYS HN 5.00 (# 406:10 Unique 4.16, 4.20 A) &rst ixpk= 406, nxpk= 10, iat= 464, 479, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HB3 31 CYS HN 5.00 (# 407:10 Unique 3.53, 3.58 A) &rst ixpk= 407, nxpk= 10, iat= 139, 479, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:408 31 CYS HN 5.00 (# 408:10 NMR Lookup Data ) &rst ixpk= 408, nxpk= 10, iat= -1, 479, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 289, 290, 467, &end # # 34 CYS HN 33 ASN HN 2.70 (# 409:10 Unique 2.71, 2.74 A) &rst ixpk= 409, nxpk= 10, iat= 522, 508, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 32 ILE HN 33 ASN HN 5.00 (# 410:10 Unique 3.09, 3.26 A) &rst ixpk= 410, nxpk= 10, iat= 489, 508, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 31 CYS HA 33 ASN HN 5.00 (# 411:10 Resolved postSane ) &rst ixpk= 411, nxpk= 10, iat= 481, 508, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 33 ASN HA 33 ASN HN 3.50 (# 412:10 Preassigned 2.82, 2.84 A) &rst ixpk= 412, nxpk= 10, iat= 510, 508, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ILE HA 33 ASN HN 3.50 (# 413:10 Unique 3.55, 3.60 A) &rst ixpk= 413, nxpk= 10, iat= 491, 508, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB2 33 ASN HN 5.00 (# 414:10 Unique 4.72, 5.00 A) &rst ixpk= 414, nxpk= 10, iat= 484, 508, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:415 33 ASN HN 2.70 (# 415:10 Resolved postSane ) &rst ixpk= 415, nxpk= 10, iat= -1, 508, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 512, 513, 512, 513, &end # # 32 ILE HB 33 ASN HN 3.50 (# 416:10 Unique 2.40, 2.43 A) &rst ixpk= 416, nxpk= 10, iat= 493, 508, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ILE HG1+ 33 ASN HN 5.00 (# 417:10 Unique 3.90, 4.42 A) &rst ixpk= 417, nxpk= 10, iat= -1, 508, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 499, 500, &end # # 32 ILE HG1- 33 ASN HN 5.00 (# 418:10 Unique 3.90, 4.42 A) &rst ixpk= 418, nxpk= 10, iat= -1, 508, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 499, 500, &end # # 32 ILE MD1 33 ASN HN 6.00 (# 420:10 Unique 5.14, 5.81 A) &rst ixpk= 420, nxpk= 10, iat= -1, 508, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 502, 503, 504, &end # # 10 ASN HN 11 GLU HN 3.50 (# 421:10 Unique 2.80, 2.83 A) &rst ixpk= 421, nxpk= 10, iat= 145, 159, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HN 11 GLU HN 2.70 (# 422:10 Unique 2.35, 2.42 A) &rst ixpk= 422, nxpk= 10, iat= 174, 159, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 13 LYS HN 11 GLU HN 5.00 (# 423:10 Unique 3.54, 3.57 A) &rst ixpk= 423, nxpk= 10, iat= 184, 159, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HA 11 GLU HN 5.00 (# 424:10 Unique 3.26, 3.30 A) &rst ixpk= 424, nxpk= 10, iat= 462, 159, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 GLU HA 11 GLU HN 3.50 (# 425:10 Unique 2.93, 2.95 A) &rst ixpk= 425, nxpk= 10, iat= 161, 159, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HA 11 GLU HN 3.50 (# 426:10 Unique 3.41, 3.44 A) &rst ixpk= 426, nxpk= 10, iat= 147, 159, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS HA 11 GLU HN 5.00 (# 427:10 Unique 3.62, 3.63 A) &rst ixpk= 427, nxpk= 10, iat= 137, 159, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HB3 11 GLU HN 5.00 (# 428:10 Unique 3.93, 4.00 A) &rst ixpk= 428, nxpk= 10, iat= 139, 159, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 ASN HB+ 11 GLU HN 5.00 (# 429:10 Unique 3.06, 3.64 A) &rst ixpk= 429, nxpk= 10, iat= -1, 159, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 149, 150, &end # # 11 GLU HB2 11 GLU HN 2.70 (# 430:10 Resolved postSane ) &rst ixpk= 430, nxpk= 10, iat= 163, 159, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 11 GLU HB3 11 GLU HN 3.50 (# 431:10 Unique 3.70, 3.74 A) &rst ixpk= 431, nxpk= 10, iat= 164, 159, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HB- 11 GLU HN 6.00 (# 432:10 Unique 3.06, 3.64 A) &rst ixpk= 432, nxpk= 10, iat= -1, 159, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 149, 150, &end # # 30 LEU MDY 11 GLU HN 2.70 (# 433:10 Unique 2.30, 3.13 A) &rst ixpk= 433, nxpk= 10, iat= -1, 159, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, igr1= 469, 470, 471, 473, 474, 475, &end # # 10 ASN HN 12 CYS HN 5.00 (# 435:10 Unique 4.45, 4.52 A) &rst ixpk= 435, nxpk= 10, iat= 145, 174, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 GLU HN 12 CYS HN 2.70 (# 436:10 Unique 2.35, 2.42 A) &rst ixpk= 436, nxpk= 10, iat= 159, 174, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 13 LYS HN 12 CYS HN 2.70 (# 437:10 Unique 2.08, 2.15 A) &rst ixpk= 437, nxpk= 10, iat= 184, 174, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 11 GLU HA 12 CYS HN 3.50 (# 438:10 Unique 3.49, 3.52 A) &rst ixpk= 438, nxpk= 10, iat= 161, 174, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:439 12 CYS HN 5.00 (# 439:10 Resolved postSane ) &rst ixpk= 439, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 186, 147, &end # # 9 CYS HB3 12 CYS HN 3.50 (# 440:10 Unique 2.81, 2.89 A) &rst ixpk= 440, nxpk= 10, iat= 139, 174, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HB+ 12 CYS HN 3.50 (# 441:10 Unique 2.58, 3.19 A) &rst ixpk= 441, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 179, 178, &end # # 11 GLU HB3 12 CYS HN 3.50 (# 443:10 Unique 3.49, 3.55 A) &rst ixpk= 443, nxpk= 10, iat= 164, 174, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 GLU HB2 12 CYS HN 3.50 (# 444:10 Unique 2.86, 2.89 A) &rst ixpk= 444, nxpk= 10, iat= 163, 174, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HB- 12 CYS HN 2.70 (# 446:10 Unique 2.58, 3.19 A) &rst ixpk= 446, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 179, 178, &end # # 0 AMB 10-2:447 12 CYS HN 5.00 (# 447:10 Resolved postSane ) &rst ixpk= 447, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 195, 194, &end # # 30 LEU MDY 12 CYS HN 5.00 (# 448:10 Resolved postSane ) &rst ixpk= 448, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 0 AMB 10-2:450 6 VAL HN 5.00 (# 450:10 NMR Lookup Data ) &rst ixpk= 450, nxpk= 10, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 28, 40, &end # # 5 PHE HN 6 VAL HN 3.50 (# 451:10 Unique 2.00, 2.17 A) &rst ixpk= 451, nxpk= 10, iat= 64, 84, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 PHE HA 6 VAL HN 3.50 (# 452:10 Unique 3.32, 3.41 A) &rst ixpk= 452, nxpk= 10, iat= 66, 84, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 VAL HA 6 VAL HN 3.50 (# 453:10 Unique 2.89, 2.92 A) &rst ixpk= 453, nxpk= 10, iat= 86, 84, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:454 6 VAL HN 5.00 (# 454:10 NMR Lookup Data ) &rst ixpk= 454, nxpk= 10, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 50, 68, 69, &end # # 5 PHE HB- 6 VAL HN 5.00 (# 455:10 Unique 3.38, 4.02 A) &rst ixpk= 455, nxpk= 10, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 68, 69, &end # # 3 ASP HB- 6 VAL HN 5.00 (# 456:10 Unique 2.37, 3.80 A) &rst ixpk= 456, nxpk= 10, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 32, 33, &end # # 6 VAL HB 6 VAL HN 3.50 (# 457:10 Unique 1.87, 1.96 A) &rst ixpk= 457, nxpk= 10, iat= 88, 84, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 VAL MG2 6 VAL HN 3.50 (# 458:10 Resolved postSane ) &rst ixpk= 458, nxpk= 10, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 94, 95, 96, &end # # 6 VAL HN 5 PHE HN 5.00 (# 459:10 Unique 2.00, 2.17 A) &rst ixpk= 459, nxpk= 10, iat= 84, 64, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 PHE HD 5 PHE HN 6.00 (# 460:10 Unique 2.44, 3.32 A) &rst ixpk= 460, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 72, 80, &end # # 5 PHE HA 5 PHE HN 5.00 (# 461:10 Unique 2.94, 2.97 A) &rst ixpk= 461, nxpk= 10, iat= 66, 64, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 ARG HA 5 PHE HN 5.00 (# 462:10 Unique 3.55, 3.58 A) &rst ixpk= 462, nxpk= 10, iat= 42, 64, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:463 5 PHE HN 5.00 (# 463:10 NMR Lookup Data ) &rst ixpk= 463, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 50, 51, &end # # 0 AMB 10-2:464 5 PHE HN 5.00 (# 464:10 Resolved postSane ) &rst ixpk= 464, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 44, 45, 44, 45, &end # # 21 HIS HN 30 LEU HN 5.00 (# 465:10 Unique 4.87, 4.92 A) &rst ixpk= 465, nxpk= 10, iat= 333, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:468 30 LEU HN 6.00 (# 468:10 NMR Lookup Data ) &rst ixpk= 468, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 350, 159, 285, &end # # 29 ASP HN 30 LEU HN 5.00 (# 469:10 Unique 4.42, 4.49 A) &rst ixpk= 469, nxpk= 10, iat= 448, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 TRP HD1 30 LEU HN 5.00 (# 471:10 Unique 4.51, 4.63 A) &rst ixpk= 471, nxpk= 10, iat= 317, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 HIS HA 30 LEU HN 5.00 (# 473:10 Unique 3.61, 3.65 A) &rst ixpk= 473, nxpk= 10, iat= 335, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:474 30 LEU HN 5.00 (# 474:10 Resolved postSane ) &rst ixpk= 474, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 287, 481, &end # # 9 CYS HA 30 LEU HN 6.00 (# 476:10 Unique 3.71, 3.78 A) &rst ixpk= 476, nxpk= 10, iat= 137, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:477 30 LEU HN 2.70 (# 477:10 edinted NMR Lookup Data ) &rst ixpk= 477, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 313, 314, &end # # 30 LEU HB2 30 LEU HN 3.50 (# 478:10 Unique 2.67, 2.70 A) &rst ixpk= 478, nxpk= 10, iat= 464, 460, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 ASP HB3 30 LEU HN 2.70 (# 479:10 Unique 2.48, 2.69 A) &rst ixpk= 479, nxpk= 10, iat= 453, 460, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 44 MET ME 30 LEU HN 5.00 (# 480:10 Unique 3.97, 4.23 A) &rst ixpk= 480, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 695, 696, 697, &end # # 0 AMB 10-2:481 30 LEU HN 3.50 (# 481:10 NMR Lookup Data ) &rst ixpk= 481, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 289, 290, 467, &end # # 0 AMB 10-2:482 30 LEU HN 3.50 (# 482:10 edited NMR Lookup Data ) &rst ixpk= 482, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, igr1= 293, 473, 474, 475, &end # # 30 LEU MDX 30 LEU HN 5.00 (# 483:10 Unique 4.91, 5.49 A) &rst ixpk= 483, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU HB3 30 LEU HN 5.00 (# 485:10 Unique 3.73, 3.76 A) &rst ixpk= 485, nxpk= 10, iat= 465, 460, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:486 30 LEU HN 3.50 (# 486:10 Resolved postSane ) &rst ixpk= 486, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 295, 452, &end # # 0 AMB 10-2:487 32 ILE HN 5.00 (# 487:10 Resolved postSane ) &rst ixpk= 487, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 522, 479, &end # # 33 ASN HN 32 ILE HN 3.50 (# 488:10 Unique 3.09, 3.26 A) &rst ixpk= 488, nxpk= 10, iat= 508, 489, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:490 32 ILE HN 2.70 (# 490:10 Resolved postSane ) &rst ixpk= 490, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 481, 287, &end # # 32 ILE HA 32 ILE HN 2.70 (# 491:10 Unique 2.69, 2.72 A) &rst ixpk= 491, nxpk= 10, iat= 491, 489, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 31 CYS HB2 32 ILE HN 3.50 (# 492:10 Unique 3.89, 3.94 A) &rst ixpk= 492, nxpk= 10, iat= 484, 489, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 CYS HB3 32 ILE HN 5.00 (# 493:10 Unique 2.90, 2.98 A) &rst ixpk= 493, nxpk= 10, iat= 483, 489, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:494 32 ILE HN 5.00 (# 494:10 NMR Lookup Data ) &rst ixpk= 494, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 536, 140, 313, &end # # 32 ILE HB 32 ILE HN 3.50 (# 495:10 Unique 2.84, 2.90 A) &rst ixpk= 495, nxpk= 10, iat= 493, 489, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ILE HG1+ 32 ILE HN 3.50 (# 496:10 Unique 1.93, 2.81 A) &rst ixpk= 496, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 499, 500, &end # # 32 ILE HG1- 32 ILE HN 2.70 (# 497:10 Unique 1.93, 2.81 A) &rst ixpk= 497, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 499, 500, &end # # 32 ILE MD1 32 ILE HN 3.50 (# 499:10 Unique 2.41, 3.41 A) &rst ixpk= 499, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 502, 503, 504, &end # # 16 VAL MG2 32 ILE HN 6.00 (# 500:10 Unique 4.67, 5.56 A) &rst ixpk= 500, nxpk= 10, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 250, 251, 252, &end # # 17 GLU HA 18 THR HN 5.00 (# 501:10 Unique 3.13, 3.32 A) &rst ixpk= 501, nxpk= 10, iat= 258, 271, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:502 18 THR HN 3.50 (# 502:10 Resolved postSane ) &rst ixpk= 502, nxpk= 10, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 275, 273, &end # # 0 AMB 10-2:503 18 THR HN 3.50 (# 503:10 Resolved postSane ) &rst ixpk= 503, nxpk= 10, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 263, 264, &end # # 17 GLU HB+ 18 THR HN 3.50 (# 504:10 Unique 1.88, 3.20 A) &rst ixpk= 504, nxpk= 10, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 260, 261, &end # # 17 GLU HB- 18 THR HN 5.00 (# 505:10 Unique 1.88, 3.20 A) &rst ixpk= 505, nxpk= 10, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 260, 261, &end # # 18 THR MG2 18 THR HN 5.00 (# 506:10 Resolved postSane ) &rst ixpk= 506, nxpk= 10, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 277, 278, 279, &end # # 43 LYS HN 42 HIS HN 5.00 (# 507:10 Resolved postSane ) &rst ixpk= 507, nxpk= 10, iat= 662, 645, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 HIS HE1 42 HIS HN 5.00 (# 508:10 Unique 5.55, 5.71 A) &rst ixpk= 508, nxpk= 10, iat= 654, 645, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 HIS HD2 42 HIS HN 2.70 (# 509:10 Unique 2.78, 2.87 A) &rst ixpk= 509, nxpk= 10, iat= 627, 645, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 42 HIS HD2 42 HIS HN 3.50 (# 510:10 Unique 3.98, 4.09 A) &rst ixpk= 510, nxpk= 10, iat= 658, 645, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HA 42 HIS HN 5.00 (# 511:10 Unique 2.95, 2.98 A) &rst ixpk= 511, nxpk= 10, iat= 647, 645, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HG1 42 HIS HN 6.00 (# 513:10 Unique 3.66, 3.75 A) &rst ixpk= 513, nxpk= 10, iat= 692, 645, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL HB 42 HIS HN 6.00 (# 514:10 Unique 6.13, 6.16 A) &rst ixpk= 514, nxpk= 10, iat= 378, 645, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:516 42 HIS HN 3.50 (# 516:10 Resolved postSane ) &rst ixpk= 516, nxpk= 10, iat= -1, 645, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 618, 619, 618, 619, &end # # 42 HIS HB3 42 HIS HN 3.50 (# 517:10 Unique 3.53, 3.56 A) &rst ixpk= 517, nxpk= 10, iat= 650, 645, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HB2 42 HIS HN 2.70 (# 519:10 Unique 2.35, 2.42 A) &rst ixpk= 519, nxpk= 10, iat= 649, 645, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 41 THR HA 42 HIS HN 3.50 (# 520:10 Unique 2.88, 3.08 A) &rst ixpk= 520, nxpk= 10, iat= 633, 645, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL MG2 18 THR HN 6.00 (# 521:10 Unique 3.32, 5.52 A) &rst ixpk= 521, nxpk= 10, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 250, 251, 252, &end # # 21 HIS HN 45 VAL HN 2.70 (# 522:10 Preassigned 2.82, 2.88 A) &rst ixpk= 522, nxpk= 10, iat= 333, 701, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 46 LYS HN 45 VAL HN 5.00 (# 523:10 Unique 2.35, 2.40 A) &rst ixpk= 523, nxpk= 10, iat= 717, 701, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 TRP HZ2 45 VAL HN 6.00 (# 524:10 Unique 5.38, 5.44 A) &rst ixpk= 524, nxpk= 10, iat= 752, 701, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 21 HIS HD2 45 VAL HN 6.00 (# 525:10 Resolved postSane ) &rst ixpk= 525, nxpk= 10, iat= 346, 701, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 44 MET HA 45 VAL HN 2.70 (# 527:10 Preassigned 2.18, 2.20 A) &rst ixpk= 527, nxpk= 10, iat= 686, 701, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 45 VAL HA 45 VAL HN 5.00 (# 528:10 Unique 2.98, 2.99 A) &rst ixpk= 528, nxpk= 10, iat= 703, 701, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 HIS HB+ 45 VAL HN 3.50 (# 531:10 Unique 3.42, 4.29 A) &rst ixpk= 531, nxpk= 10, iat= -1, 701, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 337, 338, &end # # 21 HIS HB- 45 VAL HN 5.00 (# 532:10 Unique 3.42, 4.29 A) &rst ixpk= 532, nxpk= 10, iat= -1, 701, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 337, 338, &end # # 0 AMB 10-2:533 45 VAL HN 2.70 (# 533:10 Resolved postSane ) &rst ixpk= 533, nxpk= 10, iat= -1, 701, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 688, 689, 688, 689, &end # # 45 VAL HB 45 VAL HN 3.50 (# 534:10 Unique 3.49, 3.50 A) &rst ixpk= 534, nxpk= 10, iat= 705, 701, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 THR HG21 45 VAL HN 3.50 (# 535:10 Unique 2.87, 2.94 A) &rst ixpk= 535, nxpk= 10, iat= 366, 701, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 VAL MG2 45 VAL HN 2.70 (# 537:10 Unique 2.08, 2.63 A) &rst ixpk= 537, nxpk= 10, iat= -1, 701, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 711, 712, 713, &end # # 44 MET HG2 45 VAL HN 6.00 (# 538:10 Unique 3.83, 3.90 A) &rst ixpk= 538, nxpk= 10, iat= 691, 701, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 24 VAL HN 23 THR HN 2.70 (# 539:10 Unique 1.92, 1.95 A) &rst ixpk= 539, nxpk= 10, iat= 374, 360, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 25 CYS HN 23 THR HN 5.00 (# 540:10 Unique 3.64, 3.65 A) &rst ixpk= 540, nxpk= 10, iat= 390, 360, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 VAL HN 23 THR HN 5.00 (# 541:10 Resolved postSane ) &rst ixpk= 541, nxpk= 10, iat= 701, 360, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 44 MET HA 23 THR HN 3.50 (# 542:10 Preassigned 2.56, 2.60 A) &rst ixpk= 542, nxpk= 10, iat= 686, 360, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 CYS HA 23 THR HN 2.70 (# 543:10 Unique 2.07, 2.09 A) &rst ixpk= 543, nxpk= 10, iat= 352, 360, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 24 VAL HA 23 THR HN 6.00 (# 544:10 Unique 4.51, 4.55 A) &rst ixpk= 544, nxpk= 10, iat= 376, 360, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 42 HIS HB2 23 THR HN 6.00 (# 545:10 Unique 4.87, 4.96 A) &rst ixpk= 545, nxpk= 10, iat= 649, 360, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 22 CYS HB+ 23 THR HN 3.50 (# 546:10 Resolved postSane ) &rst ixpk= 546, nxpk= 10, iat= -1, 360, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 355, 354, &end # # 42 HIS HB3 23 THR HN 5.00 (# 547:10 Unique 5.04, 5.07 A) &rst ixpk= 547, nxpk= 10, iat= 650, 360, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 CYS HB- 23 THR HN 5.00 (# 548:10 Unique 3.62, 4.06 A) &rst ixpk= 548, nxpk= 10, iat= -1, 360, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 355, 354, &end # # 44 MET HG1 23 THR HN 3.50 (# 549:10 Unique 3.78, 3.84 A) &rst ixpk= 549, nxpk= 10, iat= 692, 360, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:550 23 THR HN 5.00 (# 550:10 NMR Lookup Data ) &rst ixpk= 550, nxpk= 10, iat= -1, 360, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 666, 695, 696, 697, &end # # 0 AMB 10-2:551 23 THR HN 2.70 (# 551:10 Resolved postSane ) &rst ixpk= 551, nxpk= 10, iat= -1, 360, r1= 1.30, r2= 1.80, r3= 3.03, r4= 3.53, igr1= 370, 366, &end # # 24 VAL HB 23 THR HN 5.00 (# 552:10 Unique 3.37, 3.42 A) &rst ixpk= 552, nxpk= 10, iat= 378, 360, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 24 VAL MG1 23 THR HN 3.50 (# 553:10 Unique 2.21, 3.08 A) &rst ixpk= 553, nxpk= 10, iat= -1, 360, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 380, 381, 382, &end # # 15 HIS HD2 16 VAL HN 5.00 (# 554:10 Unique 2.40, 3.09 A) &rst ixpk= 554, nxpk= 10, iat= 236, 240, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 HIS HA 16 VAL HN 2.70 (# 556:10 Unique 2.14, 2.19 A) &rst ixpk= 556, nxpk= 10, iat= 225, 240, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 8 THR HA 16 VAL HN 3.50 (# 557:10 Unique 2.65, 2.87 A) &rst ixpk= 557, nxpk= 10, iat= 123, 240, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 THR HB 16 VAL HN 6.00 (# 559:10 Unique 5.41, 5.61 A) &rst ixpk= 559, nxpk= 10, iat= 125, 240, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:560 16 VAL HN 3.50 (# 560:10 Resolved postSane ) &rst ixpk= 560, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 227, 228, 227, 228, &end # # 7 TYR HB2 16 VAL HN 5.00 (# 561:10 Unique 3.77, 4.12 A) &rst ixpk= 561, nxpk= 10, iat= 104, 240, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 7 TYR HB3 16 VAL HN 6.00 (# 562:10 Resolved postSane ) &rst ixpk= 562, nxpk= 10, iat= 105, 240, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL HB 16 VAL HN 6.00 (# 563:10 Resolved postSane ) &rst ixpk= 563, nxpk= 10, iat= 244, 240, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 VAL MG1 16 VAL HN 3.50 (# 565:10 Unique 2.98, 3.84 A) &rst ixpk= 565, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 246, 247, 248, &end # # 16 VAL MG2 16 VAL HN 2.70 (# 566:10 Unique 2.12, 3.02 A) &rst ixpk= 566, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, igr1= 250, 251, 252, &end # # 0 AMB 10-2:567 16 VAL HN 5.00 (# 567:10 Resolved postSane ) &rst ixpk= 567, nxpk= 10, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 94, 95, 96, 90, 91, 92, &end # # 28 TYR HE1 10 ASN HD2+ 6.00 (# 570:10 Unique 2.25, 5.00 A) &rst ixpk= 570, nxpk= 10, iat= 437, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 154, 155, &end # # 10 ASN HA 10 ASN HD2+ 5.00 (# 572:10 Unique 3.09, 3.66 A) &rst ixpk= 572, nxpk= 10, iat= 147, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 154, 155, &end # # 10 ASN HB+ 10 ASN HD2+ 3.50 (# 573:10 Unique 2.14, 3.34 A) &rst ixpk= 573, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 149, 150, igr2= 154, 155, &end # # 10 ASN HB- 10 ASN HD2+ 5.00 (# 574:10 Unique 2.14, 3.34 A) &rst ixpk= 574, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 149, 150, igr2= 154, 155, &end # # 28 TYR HD1 10 ASN HD2- 5.00 (# 576:10 Unique 2.64, 4.18 A) &rst ixpk= 576, nxpk= 10, iat= 435, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 154, 155, &end # # 28 TYR HA 10 ASN HD2- 5.00 (# 577:10 Resolved postSane ) &rst ixpk= 577, nxpk= 10, iat= 429, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 154, 155, &end # # 10 ASN HA 10 ASN HD2- 5.00 (# 578:10 Unique 3.09, 3.66 A) &rst ixpk= 578, nxpk= 10, iat= 147, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 154, 155, &end # # 10 ASN HB+ 10 ASN HD2- 3.50 (# 579:10 Unique 2.14, 3.34 A) &rst ixpk= 579, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 149, 150, igr2= 154, 155, &end # # 10 ASN HB- 10 ASN HD2- 5.00 (# 580:10 Unique 2.14, 3.34 A) &rst ixpk= 580, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 149, 150, igr2= 154, 155, &end # # 11 GLU HN 13 LYS HN 3.50 (# 581:10 Unique 3.54, 3.57 A) &rst ixpk= 581, nxpk= 10, iat= 159, 184, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HN 13 LYS HN 2.70 (# 582:10 Unique 2.08, 2.15 A) &rst ixpk= 582, nxpk= 10, iat= 174, 184, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 11 GLU HA 13 LYS HN 6.00 (# 583:10 Resolved postSane ) &rst ixpk= 583, nxpk= 10, iat= 161, 184, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 13 LYS HA 13 LYS HN 2.70 (# 584:10 Unique 2.22, 2.26 A) &rst ixpk= 584, nxpk= 10, iat= 186, 184, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 8 THR HB 13 LYS HN 5.00 (# 585:10 Unique 4.65, 4.88 A) &rst ixpk= 585, nxpk= 10, iat= 125, 184, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 CYS HB3 13 LYS HN 3.50 (# 586:10 Unique 3.48, 3.52 A) &rst ixpk= 586, nxpk= 10, iat= 139, 184, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 CYS HB+ 13 LYS HN 5.00 (# 587:10 Unique 2.84, 3.44 A) &rst ixpk= 587, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 179, 178, &end # # 0 AMB 10-2:588 13 LYS HN 6.00 (# 588:10 NMR Lookup Data ) &rst ixpk= 588, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 197, 198, &end # # 9 CYS HB2 13 LYS HN 5.00 (# 589:10 Unique 5.05, 5.07 A) &rst ixpk= 589, nxpk= 10, iat= 140, 184, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:590 13 LYS HN 6.00 (# 590:10 NMR Lookup Data ) &rst ixpk= 590, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 163, 166, &end # # 13 LYS HB3 13 LYS HN 5.00 (# 592:10 Unique 4.04, 4.10 A) &rst ixpk= 592, nxpk= 10, iat= 189, 184, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 LYS HG- 13 LYS HN 5.00 (# 594:10 Unique 3.41, 4.11 A) &rst ixpk= 594, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 191, 192, &end # # 13 LYS HG+ 13 LYS HN 6.00 (# 595:10 Unique 3.64, 4.20 A) &rst ixpk= 595, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 191, 192, &end # # 8 THR MG2 13 LYS HN 5.00 (# 596:10 Resolved postSane ) &rst ixpk= 596, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 127, 128, 129, &end # # 12 CYS HB- 13 LYS HN 5.00 (# 597:10 Unique 2.84, 3.44 A) &rst ixpk= 597, nxpk= 10, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 179, 178, &end # # 0 AMB 10-2:599 33 ASN HD2+ 5.00 (# 599:10 Resolved postSane ) &rst ixpk= 599, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 512, 513, 512, 513, igr2= 517, 518, &end # # 0 AMB 10-2:601 33 ASN HD2- 5.00 (# 601:10 Resolved postSane ) &rst ixpk= 601, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 512, 513, 512, 513, igr2= 517, 518, &end # # 34 CYS HN 36 ASN HN 5.00 (# 602:10 Unique 3.75, 3.82 A) &rst ixpk= 602, nxpk= 10, iat= 522, 553, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 TYR HN 36 ASN HN 3.50 (# 603:10 Unique 2.74, 2.79 A) &rst ixpk= 603, nxpk= 10, iat= 532, 553, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LYS HN 36 ASN HN 5.00 (# 604:10 Unique 4.07, 4.24 A) &rst ixpk= 604, nxpk= 10, iat= 581, 553, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:606 36 ASN HN 6.00 (# 606:10 Single Ambig) &rst ixpk= 606, nxpk= 10, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 549, 317, 540, &end # # 33 ASN HA 36 ASN HN 3.50 (# 607:10 Unique 3.31, 3.49 A) &rst ixpk= 607, nxpk= 10, iat= 510, 553, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HA 36 ASN HN 2.70 (# 608:10 Unique 2.76, 2.79 A) &rst ixpk= 608, nxpk= 10, iat= 555, 553, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 34 CYS HA 36 ASN HN 5.00 (# 609:10 Unique 4.20, 4.28 A) &rst ixpk= 609, nxpk= 10, iat= 524, 553, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 THR MG2 36 ASN HN 5.00 (# 610:10 Unique 4.89, 6.00 A) &rst ixpk= 610, nxpk= 10, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 573, 574, 575, &end # # 32 ILE MG2 36 ASN HN 5.00 (# 611:10 Unique 4.08, 4.93 A) &rst ixpk= 611, nxpk= 10, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 495, 496, 497, &end # # 30 LEU MDX 36 ASN HN 5.00 (# 612:10 Unique 5.01, 5.79 A) &rst ixpk= 612, nxpk= 10, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 469, 470, 471, 473, 474, 475, &end # # 30 LEU HB3 36 ASN HN 6.00 (# 613:10 Resolved postSane ) &rst ixpk= 613, nxpk= 10, iat= 465, 553, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 35 TYR HB3 36 ASN HN 2.70 (# 614:10 Unique 2.37, 2.50 A) &rst ixpk= 614, nxpk= 10, iat= 537, 553, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 36 ASN HB2 36 ASN HN 2.70 (# 615:10 Unique 2.11, 2.16 A) &rst ixpk= 615, nxpk= 10, iat= 557, 553, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 36 ASN HB3 36 ASN HN 3.50 (# 616:10 Unique 3.08, 3.34 A) &rst ixpk= 616, nxpk= 10, iat= 558, 553, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:617 36 ASN HN 3.50 (# 617:10 Resolved postSane ) &rst ixpk= 617, nxpk= 10, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 534, 491, &end # # 0 AMB 10-2:618 0 AMB 10-1:618 5.00 (# 618:10 Resolved postSane ) &rst ixpk= 618, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 605, 633, igr2= 603, 631, &end # # 0 AMB 10-2:619 0 AMB 10-1:619 6.00 (# 619:10 Resolved postSane ) &rst ixpk= 619, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.81, r4= 9.31, igr1= 635, 607, 608, 607, 608, igr2= 631, 603, &end # # 0 AMB 10-2:620 8 THR HN 5.00 (# 620:10 NMR Lookup Data ) &rst ixpk= 620, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 240, 135, &end # # 7 TYR HD1 8 THR HN 6.00 (# 621:10 Resolved postSane ) &rst ixpk= 621, nxpk= 10, iat= 108, 121, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 7 TYR HA 8 THR HN 2.70 (# 623:10 Resolved postSane ) &rst ixpk= 623, nxpk= 10, iat= 102, 121, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 8 THR HB 8 THR HN 3.50 (# 624:10 Unique 3.43, 3.50 A) &rst ixpk= 624, nxpk= 10, iat= 125, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 TYR HB2 8 THR HN 3.50 (# 625:10 Unique 2.96, 3.13 A) &rst ixpk= 625, nxpk= 10, iat= 104, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 TYR HB3 8 THR HN 3.50 (# 626:10 Unique 1.93, 2.18 A) &rst ixpk= 626, nxpk= 10, iat= 105, 121, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 THR MG2 8 THR HN 5.00 (# 627:10 Unique 3.55, 4.41 A) &rst ixpk= 627, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 127, 128, 129, &end # # 16 VAL MG2 8 THR HN 5.00 (# 628:10 Unique 3.48, 4.33 A) &rst ixpk= 628, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 250, 251, 252, &end # # 6 VAL MG1 8 THR HN 6.00 (# 631:10 Unique 5.50, 6.40 A) &rst ixpk= 631, nxpk= 10, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 90, 91, 92, &end # # 36 ASN HB2 36 ASN HD2- 3.50 (# 634:10 Unique 2.21, 3.18 A) &rst ixpk= 634, nxpk= 10, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 562, 563, &end # # 32 ILE MG2 36 ASN HD2- 3.50 (# 636:10 Unique 2.60, 3.95 A) &rst ixpk= 636, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 495, 496, 497, igr2= 562, 563, &end # # 33 ASN HA 36 ASN HD2+ 6.00 (# 641:10 Unique 3.84, 4.98 A) &rst ixpk= 641, nxpk= 10, iat= 510, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 562, 563, &end # # 36 ASN HA 36 ASN HD2+ 6.00 (# 642:10 Unique 1.98, 3.13 A) &rst ixpk= 642, nxpk= 10, iat= 555, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 562, 563, &end # # 36 ASN HB2 36 ASN HD2+ 3.50 (# 643:10 Unique 2.21, 3.18 A) &rst ixpk= 643, nxpk= 10, iat= 557, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 562, 563, &end # # 32 ILE MG2 36 ASN HD2+ 5.00 (# 645:10 Unique 2.60, 3.95 A) &rst ixpk= 645, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 495, 496, 497, igr2= 562, 563, &end # # 2 GLN HB+ 2 GLN HE2- 5.00 (# 648:10 Unique 2.07, 3.83 A) &rst ixpk= 648, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 15, 16, igr2= 23, 24, &end # # 2 GLN HB+ 2 GLN HE2+ 5.00 (# 650:10 Unique 2.07, 3.83 A) &rst ixpk= 650, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 15, 16, igr2= 23, 24, &end # # 47 TRP HA 48 GLY HN 5.00 (# 651:10 Unique 2.16, 2.33 A) &rst ixpk= 651, nxpk= 10, iat= 741, 763, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HA2 48 GLY HN 5.00 (# 652:10 Unique 2.66, 2.79 A) &rst ixpk= 652, nxpk= 10, iat= 765, 763, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 48 GLY HA1 48 GLY HN 3.50 (# 653:10 Unique 2.71, 2.84 A) &rst ixpk= 653, nxpk= 10, iat= 766, 763, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 TRP HB+ 48 GLY HN 5.00 (# 654:10 Unique 2.89, 3.77 A) &rst ixpk= 654, nxpk= 10, iat= -1, 763, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 743, 744, &end # # 47 TRP HB- 48 GLY HN 5.00 (# 655:10 Unique 2.89, 3.77 A) &rst ixpk= 655, nxpk= 10, iat= -1, 763, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 743, 744, &end # # 49 LEU HA 50 GLY HN 6.00 (# 656:10 Unique 2.24, 2.41 A) &rst ixpk= 656, nxpk= 10, iat= 772, 789, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:657 50 GLY HN 5.00 (# 657:10 Resolved postSane ) &rst ixpk= 657, nxpk= 10, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 792, 791, &end # # 38 LYS HN 37 THR HN 2.70 (# 658:10 Unique 2.31, 2.62 A) &rst ixpk= 658, nxpk= 10, iat= 581, 567, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 0 AMB 10-2:659 37 THR HN 3.50 (# 659:10 NMR Lookup Data ) &rst ixpk= 659, nxpk= 10, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 553, 603, &end # # 37 THR HA 37 THR HN 3.50 (# 661:10 Resolved postSane ) &rst ixpk= 661, nxpk= 10, iat= 569, 567, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HB2 37 THR HN 3.50 (# 662:10 Unique 2.68, 3.15 A) &rst ixpk= 662, nxpk= 10, iat= 557, 567, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 ASN HB3 37 THR HN 5.00 (# 663:10 Unique 2.43, 2.93 A) &rst ixpk= 663, nxpk= 10, iat= 558, 567, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 LYS HB+ 37 THR HN 5.00 (# 664:10 Resolved postSane ) &rst ixpk= 664, nxpk= 10, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 585, 586, &end # # 38 LYS HG- 37 THR HN 5.00 (# 665:10 Unique 3.72, 4.10 A) &rst ixpk= 665, nxpk= 10, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 588, 589, &end # # 37 THR MG2 37 THR HN 3.50 (# 666:10 Unique 2.27, 3.34 A) &rst ixpk= 666, nxpk= 10, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 573, 574, 575, &end # # 35 TYR HA 37 THR HN 6.00 (# 667:10 Resolved postSane ) &rst ixpk= 667, nxpk= 10, iat= 534, 567, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 34 CYS HA 37 THR HN 5.00 (# 669:10 Preassigned 3.05, 3.23 A) &rst ixpk= 669, nxpk= 10, iat= 524, 567, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HB2 36 ASN HN 6.00 (# 679:10 Unique 5.67, 5.78 A) &rst ixpk= 679, nxpk= 10, iat= 464, 553, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 31 CYS HN 12 CYS HN 6.00 (# 682:10 Unique 4.87, 4.97 A) &rst ixpk= 682, nxpk= 10, iat= 479, 174, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 9 CYS HB2 11 GLU HN 5.00 (# 683:10 Unique 4.43, 4.49 A) &rst ixpk= 683, nxpk= 10, iat= 140, 159, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 LEU HB2 35 TYR HN 5.00 (# 686:10 Unique 3.48, 3.56 A) &rst ixpk= 686, nxpk= 10, iat= 464, 532, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 THR HB 38 LYS HN 5.00 (# 687:10 Unique 3.04, 3.60 A) &rst ixpk= 687, nxpk= 10, iat= 571, 581, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 ASP HB3 20 TRP HN 5.00 (# 688:10 Resolved postSane ) &rst ixpk= 688, nxpk= 10, iat= 453, 309, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:689 25 CYS HN 6.00 (# 689:10 NMR Lookup Data ) &rst ixpk= 689, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 400, 415, &end # # 34 CYS HB3 34 CYS HN 3.50 (# 690:10 Unique 3.54, 3.56 A) &rst ixpk= 690, nxpk= 10, iat= 526, 522, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:691 23 THR HN 5.00 (# 691:10 Resolved postSane ) &rst ixpk= 691, nxpk= 10, iat= -1, 360, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 688, 689, 688, 689, &end # # 30 LEU MDX 11 GLU HN 6.00 (# 692:10 Unique 5.65, 6.07 A) &rst ixpk= 692, nxpk= 10, iat= -1, 159, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 469, 470, 471, 473, 474, 475, &end # # 0 AMB 10-2:693 11 GLU HN 6.00 (# 693:10 Resolved postSane ) &rst ixpk= 693, nxpk= 10, iat= -1, 159, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 194, 195, &end # # 0 AMB 10-2:694 12 CYS HN 6.00 (# 694:10 Resolved postSane ) &rst ixpk= 694, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 198, 197, &end # # 34 CYS HB3 12 CYS HN 5.00 (# 695:10 Unique 5.41, 5.50 A) &rst ixpk= 695, nxpk= 10, iat= 526, 174, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:696 12 CYS HN 5.00 (# 696:10 Resolved postSane ) &rst ixpk= 696, nxpk= 10, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, igr1= 210, 211, 210, 211, &end # # 0 AMB 10-2:697 11 GLU HN 5.00 (# 697:10 NMR Lookup Data ) &rst ixpk= 697, nxpk= 10, iat= -1, 159, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 179, 178, 527, &end # # 17 GLU HA 6 VAL HN 5.00 (# 698:10 Resolved postSane ) &rst ixpk= 698, nxpk= 10, iat= 258, 84, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 0 AMB 10-2:699 6 VAL HN 6.00 (# 699:10 Resolved postSane ) &rst ixpk= 699, nxpk= 10, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 44, 45, 44, 45, &end # # 35 TYR HN 37 THR HN 6.00 (# 700:10 Unique 4.22, 4.56 A) &rst ixpk= 700, nxpk= 10, iat= 532, 567, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 38 LYS HA 39 SER HN 6.00 (# 701:10 Resolved postSane ) &rst ixpk= 701, nxpk= 10, iat= 583, 603, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:702 39 SER HN 6.00 (# 702:10 Resolved postSane ) &rst ixpk= 702, nxpk= 10, iat= -1, 603, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 585, 586, 585, 586, &end # # 7 TYR HN 16 VAL HN 3.50 (# 705:10 Unique 2.60, 2.81 A) &rst ixpk= 705, nxpk= 10, iat= 100, 240, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 10-2:706 7 TYR HN 5.00 (# 706:10 Resolved postSane ) &rst ixpk= 706, nxpk= 10, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 127, 128, 129, 246, 247, 248, &end # # 29 ASP HA 30 LEU HN 2.70 (# 707:10 Unique 2.31, 2.37 A) &rst ixpk= 707, nxpk= 10, iat= 450, 460, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 13 LYS HE- 10 ASN HN 5.00 (# 708:10 Unique edited 6.05, 6.19 A) &rst ixpk= 708, nxpk= 10, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 197, 198, &end # # 48 GLY HA2 47 TRP HN 6.00 (# 709:10 Unique 4.84, 5.08 A) &rst ixpk= 709, nxpk= 10, iat= 765, 739, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 20 TRP HN 47 TRP HN 5.00 (# 711:10 Unique 4.61, 4.81 A) &rst ixpk= 711, nxpk= 10, iat= 309, 739, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 TRP HZ2 47 TRP HE1 3.50 (# 714:10 Unique 2.88, 2.90 A) &rst ixpk= 714, nxpk= 10, iat= 752, 749, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 VAL HA 25 CYS HN 3.50 (# 717:10 Unique 3.32, 3.36 A) &rst ixpk= 717, nxpk= 10, iat= 376, 390, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 TYR HB2 26 GLU HN 5.00 (# 718:10 Unique 3.14, 3.41 A) &rst ixpk= 718, nxpk= 10, iat= 431, 400, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 GLU HB2 31 CYS HN 6.00 (# 720:10 Resolved postSane ) &rst ixpk= 720, nxpk= 10, iat= 163, 479, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 5 PHE HB- 5 PHE HN 5.00 (# 721:10 Unique 3.01, 3.38 A) &rst ixpk= 721, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr1= 68, 69, &end # # 6 VAL MG2 5 PHE HN 6.00 (# 722:10 Resolved postSane ) &rst ixpk= 722, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 94, 95, 96, &end # # 0 AMB 10-2:723 5 PHE HN 6.00 (# 723:10 NMR Lookup Data ) &rst ixpk= 723, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 47, 48, &end # # 0 AMB 10-2:724 30 LEU HN 6.00 (# 724:10 NMR Lookup Data ) &rst ixpk= 724, nxpk= 10, iat= -1, 460, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 534, 719, 491, &end # # 11 GLU HA 10 ASN HD2+ 5.00 (# 725:10 Unique 4.00, 6.29 A) &rst ixpk= 725, nxpk= 10, iat= 161, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, igr2= 154, 155, &end # # 0 AMB 10-2:726 36 ASN HN 3.50 (# 726:10 Resolved postSane ) &rst ixpk= 726, nxpk= 10, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 562, 563, 567, &end # # 0 AMB 10-2:729 46 LYS HN 6.00 (# 729:10 Resolved postSane ) &rst ixpk= 729, nxpk= 10, iat= -1, 717, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 688, 689, 688, 689, &end # # 0 AMB 10-2:734 25 CYS HN 6.00 (# 734:10 Resolved postSane ) &rst ixpk= 734, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 370, 366, &end # # 0 AMB 10-2:736 25 CYS HN 6.00 (# 736:10 NMR Lookup Data ) &rst ixpk= 736, nxpk= 10, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 417, 429, &end # # 20 TRP HE3 20 TRP HN 5.00 (# 738:10 Unique edited 5.31, 5.39 A) &rst ixpk= 738, nxpk= 10, iat= 328, 309, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HIS HD2 8 THR HN 6.00 (# 743:10 Unique 4.56, 5.16 A) &rst ixpk= 743, nxpk= 10, iat= 236, 121, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 22 CYS HN 23 THR HN 5.00 (# 745:10 Resolved postSane ) &rst ixpk= 745, nxpk= 10, iat= 350, 360, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 CYS HA 12 CYS HN 3.50 (# 746:10 Unique 2.97, 2.99 A) &rst ixpk= 746, nxpk= 10, iat= 176, 174, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 HIS HA 43 LYS HN 2.70 (# 747:10 Unique 2.40, 2.48 A) &rst ixpk= 747, nxpk= 10, iat= 647, 662, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # 828 atoms read from pdb file zz_amber_gb2.pdb. # 2 GLN PHI: (1 GLY C)-(2 GLN N)-(2 GLN CA)-(2 GLN C) -180.0 -60.0 &rst iat = 8, 10, 12, 25, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, rk2 = 50.0, rk3 = 50.0, &end # 2 GLN PSI: (2 GLN N)-(2 GLN CA)-(2 GLN C)-(3 ASP N) 80.0 200.0 &rst iat = 10, 12, 25, 27, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 3 ASP PHI: (2 GLN C)-(3 ASP N)-(3 ASP CA)-(3 ASP C) -180.0 -60.0 &rst iat = 25, 27, 29, 37, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 3 ASP PSI: (3 ASP N)-(3 ASP CA)-(3 ASP C)-(4 ARG N) 80.0 200.0 &rst iat = 27, 29, 37, 39, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 6 VAL PHI: (5 PHE C)-(6 VAL N)-(6 VAL CA)-(6 VAL C) -180.0 -60.0 &rst iat = 81, 83, 85, 97, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 6 VAL PSI: (6 VAL N)-(6 VAL CA)-(6 VAL C)-(7 TYR N) 80.0 200.0 &rst iat = 83, 85, 97, 99, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 7 TYR PHI: (6 VAL C)-(7 TYR N)-(7 TYR CA)-(7 TYR C) -180.0 -60.0 &rst iat = 97, 99, 101, 118, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 7 TYR PSI: (7 TYR N)-(7 TYR CA)-(7 TYR C)-(8 THR N) 80.0 200.0 &rst iat = 99, 101, 118, 120, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 8 THR PHI: (7 TYR C)-(8 THR N)-(8 THR CA)-(8 THR C) -180.0 -60.0 &rst iat = 118, 120, 122, 132, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 8 THR PSI: (8 THR N)-(8 THR CA)-(8 THR C)-(9 CYM N) 80.0 200.0 &rst iat = 120, 122, 132, 134, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 10 ASN PHI: (9 CYM C)-(10 ASN N)-(10 ASN CA)-(10 ASN C) -100.0 -20.0 &rst iat = 142, 144, 146, 156, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 10 ASN PSI: (10 ASN N)-(10 ASN CA)-(10 ASN C)-(11 GLU N) -90.0 0.0 &rst iat = 144, 146, 156, 158, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 13 LYS PHI: (12 CYM C)-(13 LYS N)-(13 LYS CA)-(13 LYS C) 30.0 90.0 &rst iat = 181, 183, 185, 203, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 13 LYS PSI: (13 LYS N)-(13 LYS CA)-(13 LYS C)-(14 HIE N) 0.0 80.0 &rst iat = 183, 185, 203, 205, r1 = -1.0, r2 = 0.0, r3 = 80.0, r4 = 81.0, &end # 14 HIS PHI: (13 LYS C)-(14 HIE N)-(14 HIE CA)-(14 HIE C) -180.0 -60.0 &rst iat = 203, 205, 207, 220, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 14 HIS PSI: (14 HIE N)-(14 HIE CA)-(14 HIE C)-(15 HIE N) 80.0 200.0 &rst iat = 205, 207, 220, 222, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 15 HIS PHI: (14 HIE C)-(15 HIE N)-(15 HIE CA)-(15 HIE C) -180.0 -60.0 &rst iat = 220, 222, 224, 237, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 15 HIS PSI: (15 HIE N)-(15 HIE CA)-(15 HIE C)-(16 VAL N) 80.0 200.0 &rst iat = 222, 224, 237, 239, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 16 VAL PHI: (15 HIE C)-(16 VAL N)-(16 VAL CA)-(16 VAL C) -180.0 -60.0 &rst iat = 237, 239, 241, 253, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 16 VAL PSI: (16 VAL N)-(16 VAL CA)-(16 VAL C)-(17 GLU N) 80.0 200.0 &rst iat = 239, 241, 253, 255, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 18 THR PHI: (17 GLU C)-(18 THR N)-(18 THR CA)-(18 THR C) -180.0 -60.0 &rst iat = 268, 270, 272, 282, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 18 THR PSI: (18 THR N)-(18 THR CA)-(18 THR C)-(19 ARG N) 80.0 200.0 &rst iat = 270, 272, 282, 284, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 19 ARG PHI: (18 THR C)-(19 ARG N)-(19 ARG CA)-(19 ARG C) -180.0 -60.0 &rst iat = 282, 284, 286, 306, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 19 ARG PSI: (19 ARG N)-(19 ARG CA)-(19 ARG C)-(20 TRP N) 80.0 200.0 &rst iat = 284, 286, 306, 308, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 20 TRP PHI: (19 ARG C)-(20 TRP N)-(20 TRP CA)-(20 TRP C) -180.0 -60.0 &rst iat = 306, 308, 310, 330, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 20 TRP PSI: (20 TRP N)-(20 TRP CA)-(20 TRP C)-(21 HIE N) 80.0 200.0 &rst iat = 308, 310, 330, 332, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 21 HIS PHI: (20 TRP C)-(21 HIE N)-(21 HIE CA)-(21 HIE C) -180.0 -60.0 &rst iat = 330, 332, 334, 347, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 21 HIS PSI: (21 HIE N)-(21 HIE CA)-(21 HIE C)-(22 CYM N) 80.0 200.0 &rst iat = 332, 334, 347, 349, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 23 THR PHI: (22 CYM C)-(23 THR N)-(23 THR CA)-(23 THR C) -100.0 -20.0 &rst iat = 357, 359, 361, 371, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 23 THR PSI: (23 THR N)-(23 THR CA)-(23 THR C)-(24 VAL N) -90.0 0.0 &rst iat = 359, 361, 371, 373, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 24 VAL PHI: (23 THR C)-(24 VAL N)-(24 VAL CA)-(24 VAL C) -100.0 -20.0 &rst iat = 371, 373, 375, 387, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 24 VAL PSI: (24 VAL N)-(24 VAL CA)-(24 VAL C)-(25 CYM N) -90.0 0.0 &rst iat = 373, 375, 387, 389, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 27 ASP PHI: (26 GLU C)-(27 ASP N)-(27 ASP CA)-(27 ASP C) 30.0 90.0 &rst iat = 412, 414, 416, 424, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 27 ASP PSI: (27 ASP N)-(27 ASP CA)-(27 ASP C)-(28 TYR N) 0.0 80.0 &rst iat = 414, 416, 424, 426, r1 = -1.0, r2 = 0.0, r3 = 80.0, r4 = 81.0, &end # 28 TYR PHI: (27 ASP C)-(28 TYR N)-(28 TYR CA)-(28 TYR C) -180.0 -60.0 &rst iat = 424, 426, 428, 445, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 28 TYR PSI: (28 TYR N)-(28 TYR CA)-(28 TYR C)-(29 ASP N) 80.0 200.0 &rst iat = 426, 428, 445, 447, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 29 ASP PHI: (28 TYR C)-(29 ASP N)-(29 ASP CA)-(29 ASP C) -180.0 -60.0 &rst iat = 445, 447, 449, 457, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 29 ASP PSI: (29 ASP N)-(29 ASP CA)-(29 ASP C)-(30 LEU N) 80.0 200.0 &rst iat = 447, 449, 457, 459, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 30 LEU PHI: (29 ASP C)-(30 LEU N)-(30 LEU CA)-(30 LEU C) -180.0 -60.0 &rst iat = 457, 459, 461, 476, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 30 LEU PSI: (30 LEU N)-(30 LEU CA)-(30 LEU C)-(31 CYM N) 80.0 200.0 &rst iat = 459, 461, 476, 478, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 32 ILE PHI: (31 CYM C)-(32 ILE N)-(32 ILE CA)-(32 ILE C) -100.0 -20.0 &rst iat = 486, 488, 490, 505, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 32 ILE PSI: (32 ILE N)-(32 ILE CA)-(32 ILE C)-(33 ASN N) -90.0 0.0 &rst iat = 488, 490, 505, 507, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 33 ASN PHI: (32 ILE C)-(33 ASN N)-(33 ASN CA)-(33 ASN C) -100.0 -20.0 &rst iat = 505, 507, 509, 519, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 33 ASN PSI: (33 ASN N)-(33 ASN CA)-(33 ASN C)-(34 CYM N) -90.0 0.0 &rst iat = 507, 509, 519, 521, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 35 TYR PHI: (34 CYM C)-(35 TYR N)-(35 TYR CA)-(35 TYR C) -100.0 -20.0 &rst iat = 529, 531, 533, 550, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 35 TYR PSI: (35 TYR N)-(35 TYR CA)-(35 TYR C)-(36 ASN N) -90.0 0.0 &rst iat = 531, 533, 550, 552, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 36 ASN PHI: (35 TYR C)-(36 ASN N)-(36 ASN CA)-(36 ASN C) -100.0 -20.0 &rst iat = 550, 552, 554, 564, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 36 ASN PSI: (36 ASN N)-(36 ASN CA)-(36 ASN C)-(37 THR N) -90.0 0.0 &rst iat = 552, 554, 564, 566, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 39 SER PHI: (38 LYS C)-(39 SER N)-(39 SER CA)-(39 SER C) 30.0 90.0 &rst iat = 600, 602, 604, 611, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 39 SER PSI: (39 SER N)-(39 SER CA)-(39 SER C)-(40 HID N) 0.0 80.0 &rst iat = 602, 604, 611, 613, r1 = -1.0, r2 = 0.0, r3 = 80.0, r4 = 81.0, &end # 40 HIS PHI: (39 SER C)-(40 HID N)-(40 HID CA)-(40 HID C) -180.0 -60.0 &rst iat = 611, 613, 615, 628, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 40 HIS PSI: (40 HID N)-(40 HID CA)-(40 HID C)-(41 THR N) 80.0 200.0 &rst iat = 613, 615, 628, 630, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 41 THR PHI: (40 HID C)-(41 THR N)-(41 THR CA)-(41 THR C) -100.0 -20.0 &rst iat = 628, 630, 632, 642, r1 = -101.0, r2 = -100.0, r3 = -20.0, r4 = -19.0, &end # 41 THR PSI: (41 THR N)-(41 THR CA)-(41 THR C)-(42 HIE N) -90.0 0.0 &rst iat = 630, 632, 642, 644, r1 = -91.0, r2 = -90.0, r3 = 0.0, r4 = 1.0, &end # 44 MET PHI: (43 LYS C)-(44 MET N)-(44 MET CA)-(44 MET C) -180.0 -60.0 &rst iat = 681, 683, 685, 698, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 44 MET PSI: (44 MET N)-(44 MET CA)-(44 MET C)-(45 VAL N) 80.0 200.0 &rst iat = 683, 685, 698, 700, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 47 TRP PHI: (46 LYS C)-(47 TRP N)-(47 TRP CA)-(47 TRP C) -180.0 -60.0 &rst iat = 736, 738, 740, 760, r1 = -181.0, r2 = -180.0, r3 = -60.0, r4 = -59.0, &end # 47 TRP PSI: (47 TRP N)-(47 TRP CA)-(47 TRP C)-(48 GLY N) 80.0 200.0 &rst iat = 738, 740, 760, 762, r1 = 79.0, r2 = 80.0, r3 = 200.0, r4 = 201.0, &end # 6 VAL CHI1: (6 VAL N)-(6 VAL CA)-(6 VAL CB)-(6 VAL CG1) 150.0 210.0 &rst iat = 83, 85, 87, 89, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 7 TYR CHI1: (7 TYR N)-(7 TYR CA)-(7 TYR CB)-(7 TYR CG) -90.0 -30.0 &rst iat = 99, 101, 103, 106, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 9 CYS CHI1: (9 CYM N)-(9 CYM CA)-(9 CYM CB)-(9 CYM SG) 150.0 210.0 &rst iat = 134, 136, 138, 141, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 11 GLU CHI1: (11 GLU N)-(11 GLU CA)-(11 GLU CB)-(11 GLU CG) -90.0 -30.0 &rst iat = 158, 160, 162, 165, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 13 LYS CHI1: (13 LYS N)-(13 LYS CA)-(13 LYS CB)-(13 LYS CG) -90.0 -30.0 &rst iat = 183, 185, 187, 190, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 16 VAL CHI1: (16 VAL N)-(16 VAL CA)-(16 VAL CB)-(16 VAL CG1) -90.0 -30.0 &rst iat = 239, 241, 243, 245, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 18 THR CHI1: (18 THR N)-(18 THR CA)-(18 THR CB)-(18 THR OG1) -90.0 -30.0 &rst iat = 270, 272, 274, 280, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 20 TRP CHI1: (20 TRP N)-(20 TRP CA)-(20 TRP CB)-(20 TRP CG) -90.0 -30.0 &rst iat = 308, 310, 312, 315, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 23 THR CHI1: (23 THR N)-(23 THR CA)-(23 THR CB)-(23 THR OG1) 30.0 90.0 &rst iat = 359, 361, 363, 369, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 24 VAL CHI1: (24 VAL N)-(24 VAL CA)-(24 VAL CB)-(24 VAL CG1) 30.0 90.0 &rst iat = 373, 375, 377, 379, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 27 ASP CHI1: (27 ASP N)-(27 ASP CA)-(27 ASP CB)-(27 ASP CG) 150.0 210.0 &rst iat = 414, 416, 418, 421, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 28 TYR CHI1: (28 TYR N)-(28 TYR CA)-(28 TYR CB)-(28 TYR CG) 150.0 210.0 &rst iat = 426, 428, 430, 433, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 29 ASP CHI1: (29 ASP N)-(29 ASP CA)-(29 ASP CB)-(29 ASP CG) -90.0 -30.0 &rst iat = 447, 449, 451, 454, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 30 LEU CHI1: (30 LEU N)-(30 LEU CA)-(30 LEU CB)-(30 LEU CG) -90.0 -30.0 &rst iat = 459, 461, 463, 466, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 31 CYS CHI1: (31 CYM N)-(31 CYM CA)-(31 CYM CB)-(31 CYM SG) 30.0 90.0 &rst iat = 478, 480, 482, 485, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 34 CYS CHI1: (34 CYM N)-(34 CYM CA)-(34 CYM CB)-(34 CYM SG) -90.0 -30.0 &rst iat = 521, 523, 525, 528, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 35 TYR CHI1: (35 TYR N)-(35 TYR CA)-(35 TYR CB)-(35 TYR CG) 150.0 210.0 &rst iat = 531, 533, 535, 538, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 37 THR CHI1: (37 THR N)-(37 THR CA)-(37 THR CB)-(37 THR OG1) 30.0 90.0 &rst iat = 566, 568, 570, 576, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 42 HIS CHI1: (42 HIE N)-(42 HIE CA)-(42 HIE CB)-(42 HIE CG) -90.0 -30.0 &rst iat = 644, 646, 648, 651, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 43 LYS CHI1: (43 LYS N)-(43 LYS CA)-(43 LYS CB)-(43 LYS CG) 150.0 210.0 &rst iat = 661, 663, 665, 668, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 45 VAL CHI1: (45 VAL N)-(45 VAL CA)-(45 VAL CB)-(45 VAL CG1) -90.0 -30.0 &rst iat = 700, 702, 704, 706, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 46 LYS CHI1: (46 LYS N)-(46 LYS CA)-(46 LYS CB)-(46 LYS CG) 150.0 210.0 &rst iat = 716, 718, 720, 723, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end
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