NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
492581 | 2kng | 16831 | cing | 1-original | 4 | AMBER | distance | NOE | ambi |
# # 0 AMB 20-2:3 112 THR HB 3.50 (# 3:20 Single Ambig) &rst ixpk= 3, nxpk= 20, iat= -1, 694, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr1= 704, 690, &end # # 0 AMB 20-2:4 112 THR HB 2.60 (# 4:20 Single Ambig) &rst ixpk= 4, nxpk= 20, iat= -1, 694, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 696, 697, 698, 713, 714, 715, 717, 718, 719, &end # # 96 THR HA 96 THR HB 2.60 (# 5:20 Unique 2.40, 2.50 A) &rst ixpk= 5, nxpk= 20, iat= 452, 454, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 96 THR MG2 96 THR HB 2.60 (# 6:20 Unique 2.43, 2.66 A) &rst ixpk= 6, nxpk= 20, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 456, 457, 458, &end # # 0 AMB 20-2:13 104 VAL HA 2.60 (# 13:20 Single Ambig) &rst ixpk= 13, nxpk= 20, iat= -1, 576, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 574, 590, &end # # 104 VAL HB 104 VAL HA 3.50 (# 14:20 Unique 2.53, 2.93 A) &rst ixpk= 14, nxpk= 20, iat= 578, 576, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 107 ALA MB 104 VAL HA 2.60 (# 15:20 Unique 2.17, 2.95 A) &rst ixpk= 15, nxpk= 20, iat= -1, 576, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 625, 626, 627, &end # # 104 VAL MGY 104 VAL HA 2.60 (# 16:20 Unique 2.29, 3.20 A) &rst ixpk= 16, nxpk= 20, iat= -1, 576, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 580, 581, 582, 584, 585, 586, &end # # 104 VAL MGX 104 VAL HA 2.60 (# 17:20 Unique 2.29, 3.20 A) &rst ixpk= 17, nxpk= 20, iat= -1, 576, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 580, 581, 582, 584, 585, 586, &end # # 105 ILE HN 105 ILE HA 4.40 (# 18:20 Unique 2.88, 2.89 A) &rst ixpk= 18, nxpk= 20, iat= 590, 592, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 20-2:19 105 ILE HA 2.60 (# 19:20 Single Ambig) &rst ixpk= 19, nxpk= 20, iat= -1, 592, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 596, 597, 598, 603, 604, 605, &end # # 105 ILE HG1- 105 ILE HA 4.40 (# 20:20 Unique 2.50, 2.67 A) &rst ixpk= 20, nxpk= 20, iat= -1, 592, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 600, 601, &end # # 0 AMB 20-2:22 83 ILE HA 4.40 (# 22:20 Single Ambig) &rst ixpk= 22, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 230, 273, &end # # 86 TRP HB+ 83 ILE HA 4.40 (# 23:20 Unique 2.28, 3.02 A) &rst ixpk= 23, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 292, 293, &end # # 86 TRP HB- 83 ILE HA 3.50 (# 24:20 Unique 2.28, 3.02 A) &rst ixpk= 24, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 292, 293, &end # # 0 AMB 20-2:25 83 ILE HA 4.40 (# 25:20 Single Ambig) &rst ixpk= 25, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 234, 224, 225, 226, &end # # 83 ILE HG1- 83 ILE HA 4.40 (# 26:20 Unique 2.41, 2.69 A) &rst ixpk= 26, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 240, 241, &end # # 96 THR HB 96 THR HA 2.60 (# 27:20 Unique 2.40, 2.50 A) &rst ixpk= 27, nxpk= 20, iat= 454, 452, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 97 ARG HN 96 THR HA 4.40 (# 28:20 Unique 2.89, 3.46 A) &rst ixpk= 28, nxpk= 20, iat= 464, 452, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 84 ARG HD+ 96 THR HA 4.40 (# 29:20 Unique 2.40, 3.73 A) &rst ixpk= 29, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 259, 260, &end # # 96 THR MG2 96 THR HA 2.60 (# 30:20 Unique 2.42, 3.06 A) &rst ixpk= 30, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 456, 457, 458, &end # # 95 SER HN 95 SER HB+ 4.40 (# 31:20 Unique 2.39, 2.78 A) &rst ixpk= 31, nxpk= 20, iat= 439, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 443, 444, &end # # 95 SER HA 95 SER HB+ 2.60 (# 33:20 Unique 2.36, 2.71 A) &rst ixpk= 33, nxpk= 20, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 443, 444, &end # # 95 SER HN 95 SER HB- 4.40 (# 34:20 Unique 2.39, 2.78 A) &rst ixpk= 34, nxpk= 20, iat= 439, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 443, 444, &end # # 95 SER HA 95 SER HB- 2.60 (# 35:20 Unique 2.36, 2.71 A) &rst ixpk= 35, nxpk= 20, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 443, 444, &end # # 102 ALA HN 101 PRO HA 2.60 (# 37:20 Unique 2.21, 2.23 A) &rst ixpk= 37, nxpk= 20, iat= 552, 548, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 101 PRO HB+ 101 PRO HA 2.60 (# 38:20 Unique 2.28, 2.61 A) &rst ixpk= 38, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 545, 546, &end # # 0 AMB 20-2:39 101 PRO HA 2.60 (# 39:20 Single Ambig) &rst ixpk= 39, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 545, 546, 542, 543, &end # # 112 THR HN 112 THR HA 3.50 (# 41:20 Unique 2.89, 2.92 A) &rst ixpk= 41, nxpk= 20, iat= 690, 692, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 112 THR MG2 112 THR HA 2.60 (# 42:20 Unique 2.44, 3.09 A) &rst ixpk= 42, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 696, 697, 698, &end # # 80 SER HN 80 SER HB+ 4.40 (# 43:20 Unique 2.37, 3.06 A) &rst ixpk= 43, nxpk= 20, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 203, 204, &end # # 0 AMB 20-2:44 0 AMB 20-1:44 4.40 (# 44:20 Double Ambig) &rst ixpk= 44, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.25, r4= 7.75, igr1= 532, 533, 534, 529, 530, igr2= 203, 204, 203, 204, &end # # 80 SER HN 80 SER HB- 4.40 (# 45:20 Unique 2.37, 3.06 A) &rst ixpk= 45, nxpk= 20, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 203, 204, &end # # 0 AMB 20-2:46 80 SER HB- 4.40 (# 46:20 Single Ambig) &rst ixpk= 46, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.46, r4= 6.96, igr1= 532, 533, 534, 529, 530, igr2= 203, 204, &end # # 0 AMB 20-2:47 86 TRP HA 4.40 (# 47:20 Single Ambig) &rst ixpk= 47, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 379, 380, 379, 380, &end # # 86 TRP HN 86 TRP HA 2.60 (# 48:20 Unique 2.75, 2.77 A) &rst ixpk= 48, nxpk= 20, iat= 288, 290, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 86 TRP HB+ 86 TRP HA 2.60 (# 49:20 Unique 2.40, 2.72 A) &rst ixpk= 49, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 292, 293, &end # # 86 TRP HB- 86 TRP HA 2.60 (# 50:20 Unique 2.40, 2.72 A) &rst ixpk= 50, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 292, 293, &end # # 0 AMB 20-2:51 86 TRP HA 3.50 (# 51:20 Single Ambig) &rst ixpk= 51, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 350, 351, 353, 354, &end # # 76 ASP HN 75 ILE HA 2.60 (# 52:20 Unique 2.12, 2.24 A) &rst ixpk= 52, nxpk= 20, iat= 131, 114, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 75 ILE HB 75 ILE HA 4.40 (# 53:20 Unique 2.49, 2.98 A) &rst ixpk= 53, nxpk= 20, iat= 116, 114, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 75 ILE MG2 75 ILE HA 3.50 (# 54:20 Unique 2.43, 3.28 A) &rst ixpk= 54, nxpk= 20, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 118, 119, 120, &end # # 0 AMB 20-2:55 80 SER HA 4.40 (# 55:20 Single Ambig) &rst ixpk= 55, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 230, 210, &end # # 0 AMB 20-2:56 80 SER HA 4.40 (# 56:20 Single Ambig) &rst ixpk= 56, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 234, 224, 225, 226, &end # # 0 AMB 20-2:57 80 SER HA 3.50 (# 57:20 Single Ambig) &rst ixpk= 57, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 532, 533, 534, 529, 530, &end # # 94 VAL HB 94 VAL HA 2.60 (# 58:20 Unique 2.43, 2.49 A) &rst ixpk= 58, nxpk= 20, iat= 427, 425, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 95 SER HN 94 VAL HA 2.60 (# 59:20 Unique 2.16, 2.26 A) &rst ixpk= 59, nxpk= 20, iat= 439, 425, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 94 VAL HN 94 VAL HA 4.40 (# 60:20 Unique 2.89, 2.92 A) &rst ixpk= 60, nxpk= 20, iat= 423, 425, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 94 VAL MGX 94 VAL HA 3.50 (# 61:20 Unique 2.31, 3.52 A) &rst ixpk= 61, nxpk= 20, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 429, 430, 431, 433, 434, 435, &end # # 84 ARG HN 84 ARG HA 3.50 (# 62:20 Unique 2.85, 2.88 A) &rst ixpk= 62, nxpk= 20, iat= 249, 251, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 84 ARG HB- 84 ARG HA 2.60 (# 63:20 Unique 2.33, 2.79 A) &rst ixpk= 63, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 253, 254, &end # # 87 ALA MB 84 ARG HA 2.60 (# 64:20 Unique 2.57, 3.57 A) &rst ixpk= 64, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 316, 317, 318, &end # # 84 ARG HG+ 84 ARG HA 3.50 (# 65:20 Unique 2.41, 2.85 A) &rst ixpk= 65, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 256, 257, &end # # 108 TYR HB+ 108 TYR HA 4.40 (# 66:20 Unique 2.34, 2.71 A) &rst ixpk= 66, nxpk= 20, iat= -1, 633, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 635, 636, &end # # 111 ALA MB 108 TYR HA 3.50 (# 67:20 Unique 2.63, 3.68 A) &rst ixpk= 67, nxpk= 20, iat= -1, 633, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 684, 685, 686, &end # # 101 PRO HD- 100 ILE HA 2.60 (# 68:20 Unique 2.03, 2.44 A) &rst ixpk= 68, nxpk= 20, iat= -1, 521, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 539, 540, &end # # 0 AMB 20-2:69 100 ILE HA 2.60 (# 69:20 Single Ambig) &rst ixpk= 69, nxpk= 20, iat= -1, 521, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 429, 430, 431, 433, 434, 435, 525, 526, 527, &end # # 85 GLU HN 85 GLU HA 2.60 (# 70:20 Unique 2.78, 2.79 A) &rst ixpk= 70, nxpk= 20, iat= 273, 275, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 88 ARG HN 85 GLU HA 4.40 (# 71:20 Unique 3.31, 3.43 A) &rst ixpk= 71, nxpk= 20, iat= 322, 275, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 85 GLU HG+ 85 GLU HA 2.60 (# 72:20 Unique 2.42, 2.88 A) &rst ixpk= 72, nxpk= 20, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 280, 281, &end # # 0 AMB 20-2:73 0 AMB 20-1:73 2.60 (# 73:20 Double Ambig) &rst ixpk= 73, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 529, 530, 353, 354, igr2= 521, 275, &end # # 96 THR HN 95 SER HA 4.40 (# 75:20 Unique 2.19, 2.32 A) &rst ixpk= 75, nxpk= 20, iat= 450, 441, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 95 SER HB+ 95 SER HA 2.60 (# 77:20 Unique 2.36, 2.71 A) &rst ixpk= 77, nxpk= 20, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 443, 444, &end # # 95 SER HB- 95 SER HA 2.60 (# 78:20 Unique 2.36, 2.71 A) &rst ixpk= 78, nxpk= 20, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 443, 444, &end # # 0 AMB 20-2:81 109 HIS HA 4.40 (# 81:20 Single Ambig) &rst ixpk= 81, nxpk= 20, iat= -1, 654, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 652, 662, &end # # 109 HIS HD2 109 HIS HA 4.40 (# 82:20 Unique 2.27, 3.86 A) &rst ixpk= 82, nxpk= 20, iat= 666, 654, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 109 HIS HB+ 109 HIS HA 2.60 (# 83:20 Unique 2.49, 2.79 A) &rst ixpk= 83, nxpk= 20, iat= -1, 654, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 656, 657, &end # # 79 GLN HN 79 GLN HA 3.50 (# 84:20 Unique 2.83, 2.88 A) &rst ixpk= 84, nxpk= 20, iat= 182, 184, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:85 79 GLN HA 4.40 (# 85:20 Single Ambig) &rst ixpk= 85, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 189, 190, 174, 175, &end # # 89 ARG HN 89 ARG HA 3.50 (# 86:20 Unique 2.85, 2.89 A) &rst ixpk= 86, nxpk= 20, iat= 346, 348, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:87 89 ARG HA 2.60 (# 87:20 Single Ambig) &rst ixpk= 87, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 350, 351, 329, 330, &end # # 89 ARG HG- 89 ARG HA 2.60 (# 88:20 Unique 2.41, 2.73 A) &rst ixpk= 88, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 353, 354, &end # # 109 HIS HB+ 106 ASP HA 2.60 (# 90:20 Unique 2.51, 3.45 A) &rst ixpk= 90, nxpk= 20, iat= -1, 611, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 656, 657, &end # # 0 AMB 20-2:91 106 ASP HA 2.60 (# 91:20 Single Ambig) &rst ixpk= 91, nxpk= 20, iat= -1, 611, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 609, 631, &end # # 79 GLN HG+ 79 GLN HA 6.00 (# 92:20 Unique 2.42, 3.24 A) &rst ixpk= 92, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 189, 190, &end # # 79 GLN HB+ 79 GLN HA 2.60 (# 93:20 Unique 2.36, 2.68 A) &rst ixpk= 93, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 186, 187, &end # # 80 SER HN 79 GLN HA 4.40 (# 94:20 Unique 3.43, 3.55 A) &rst ixpk= 94, nxpk= 20, iat= 199, 184, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 114 GLU HN 114 GLU HA 3.50 (# 95:20 Unique 2.25, 2.79 A) &rst ixpk= 95, nxpk= 20, iat= 723, 725, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 115 HIS HN 114 GLU HA 4.40 (# 96:20 Unique 2.07, 2.70 A) &rst ixpk= 96, nxpk= 20, iat= 738, 725, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 114 GLU HG- 114 GLU HA 4.40 (# 97:20 Unique 2.33, 3.11 A) &rst ixpk= 97, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 730, 731, &end # # 114 GLU HB+ 114 GLU HA 2.60 (# 98:20 Unique 2.37, 2.75 A) &rst ixpk= 98, nxpk= 20, iat= -1, 725, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 727, 728, &end # # 103 ASP HN 103 ASP HA 2.60 (# 99:20 Unique 2.75, 2.77 A) &rst ixpk= 99, nxpk= 20, iat= 562, 564, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 0 AMB 20-2:100 103 ASP HA 4.40 (# 100:20 Single Ambig) &rst ixpk= 100, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 574, 590, &end # # 103 ASP HB- 103 ASP HA 2.60 (# 101:20 Unique 2.34, 2.72 A) &rst ixpk= 101, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 566, 567, &end # # 70 ARG HB+ 70 ARG HA 4.40 (# 102:20 Unique 2.40, 2.74 A) &rst ixpk= 102, nxpk= 20, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 44, 45, &end # # 70 ARG HB- 70 ARG HA 4.40 (# 103:20 Unique 2.40, 2.74 A) &rst ixpk= 103, nxpk= 20, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 44, 45, &end # # 100 ILE HN 99 ARG HA 2.60 (# 104:20 Unique 2.19, 2.28 A) &rst ixpk= 104, nxpk= 20, iat= 519, 497, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 99 ARG HB+ 99 ARG HA 2.60 (# 105:20 Unique 2.47, 2.78 A) &rst ixpk= 105, nxpk= 20, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 499, 500, &end # # 114 GLU HN 113 LEU HA 3.50 (# 106:20 Unique 3.42, 3.55 A) &rst ixpk= 106, nxpk= 20, iat= 723, 706, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 113 LEU HN 113 LEU HA 3.50 (# 107:20 Unique 2.87, 2.92 A) &rst ixpk= 107, nxpk= 20, iat= 704, 706, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:108 113 LEU HA 2.60 (# 108:20 Single Ambig) &rst ixpk= 108, nxpk= 20, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 713, 714, 715, 717, 718, 719, 713, 714, 715, 717, 718, 719, &end # # 0 AMB 20-2:109 102 ALA HA 2.60 (# 109:20 Single Ambig) &rst ixpk= 109, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 552, 562, &end # # 105 ILE HB 102 ALA HA 2.60 (# 110:20 Unique 2.20, 2.25 A) &rst ixpk= 110, nxpk= 20, iat= 594, 554, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 102 ALA MB 102 ALA HA 2.60 (# 111:20 Unique 2.40, 2.63 A) &rst ixpk= 111, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 556, 557, 558, &end # # 87 ALA HN 87 ALA HA 3.50 (# 112:20 Unique 2.83, 2.84 A) &rst ixpk= 112, nxpk= 20, iat= 312, 314, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 TRP HE3 87 ALA HA 3.50 (# 113:20 Unique 2.83, 3.05 A) &rst ixpk= 113, nxpk= 20, iat= 307, 314, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:114 87 ALA HA 3.50 (# 114:20 Single Ambig) &rst ixpk= 114, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 405, 379, 380, &end # # 92 HIS HB- 87 ALA HA 6.00 (# 115:20 Unique 2.44, 3.36 A) &rst ixpk= 115, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 395, 396, &end # # 87 ALA MB 87 ALA HA 2.60 (# 116:20 Unique 2.43, 2.67 A) &rst ixpk= 116, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 316, 317, 318, &end # # 97 ARG HB+ 97 ARG HA 2.60 (# 118:20 Unique 2.36, 2.68 A) &rst ixpk= 118, nxpk= 20, iat= -1, 466, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 468, 469, &end # # 97 ARG HB- 97 ARG HA 3.50 (# 119:20 Unique 2.36, 2.68 A) &rst ixpk= 119, nxpk= 20, iat= -1, 466, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 468, 469, &end # # 97 ARG HG+ 97 ARG HA 3.50 (# 120:20 Unique 2.47, 3.32 A) &rst ixpk= 120, nxpk= 20, iat= -1, 466, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 471, 472, &end # # 0 AMB 20-2:121 82 ALA HA 3.50 (# 121:20 Single Ambig) &rst ixpk= 121, nxpk= 20, iat= -1, 222, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 273, 230, 210, &end # # 82 ALA HN 82 ALA HA 3.50 (# 122:20 Unique 2.81, 2.85 A) &rst ixpk= 122, nxpk= 20, iat= 220, 222, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 85 GLU HB+ 82 ALA HA 3.50 (# 123:20 Unique 2.60, 3.35 A) &rst ixpk= 123, nxpk= 20, iat= -1, 222, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 277, 278, &end # # 82 ALA MB 82 ALA HA 2.60 (# 124:20 Unique 2.42, 2.66 A) &rst ixpk= 124, nxpk= 20, iat= -1, 222, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 224, 225, 226, &end # # 107 ALA HN 107 ALA HA 2.60 (# 125:20 Unique 2.74, 2.74 A) &rst ixpk= 125, nxpk= 20, iat= 621, 623, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 0 AMB 20-2:127 81 ALA HA 2.60 (# 127:20 Single Ambig) &rst ixpk= 127, nxpk= 20, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 210, 273, 230, &end # # 84 ARG HB+ 81 ALA HA 2.60 (# 128:20 Unique 2.30, 3.08 A) &rst ixpk= 128, nxpk= 20, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 253, 254, &end # # 81 ALA MB 81 ALA HA 2.60 (# 129:20 Unique 2.43, 2.66 A) &rst ixpk= 129, nxpk= 20, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 214, 215, 216, &end # # 0 AMB 20-2:130 102 ALA HA 4.40 (# 130:20 Single Ambig) &rst ixpk= 130, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 590, 574, &end # # 105 ILE MD1 102 ALA HA 2.60 (# 131:20 Unique 2.14, 3.02 A) &rst ixpk= 131, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 603, 604, 605, &end # # 92 HIS HB+ 92 HIS HA 2.60 (# 132:20 Unique 2.45, 2.78 A) &rst ixpk= 132, nxpk= 20, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 395, 396, &end # # 92 HIS HB- 92 HIS HA 3.50 (# 133:20 Unique 2.45, 2.78 A) &rst ixpk= 133, nxpk= 20, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 395, 396, &end # # 0 AMB 20-2:134 110 ALA HA 2.60 (# 134:20 Single Ambig) &rst ixpk= 134, nxpk= 20, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 670, 723, &end # # 0 AMB 20-2:135 110 ALA HA 2.60 (# 135:20 Single Ambig) &rst ixpk= 135, nxpk= 20, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, igr1= 708, 709, 674, 675, 676, &end # # 0 AMB 20-2:136 76 ASP HA 3.50 (# 136:20 Single Ambig) &rst ixpk= 136, nxpk= 20, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 143, 167, &end # # 76 ASP HN 76 ASP HA 3.50 (# 137:20 Unique 2.28, 2.94 A) &rst ixpk= 137, nxpk= 20, iat= 131, 133, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:140 76 ASP HA 4.40 (# 140:20 Single Ambig) &rst ixpk= 140, nxpk= 20, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 114, 145, 169, &end # # 76 ASP HB- 76 ASP HA 2.60 (# 141:20 Unique 2.34, 2.73 A) &rst ixpk= 141, nxpk= 20, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 135, 136, &end # # 94 VAL HN 93 ASN HA 2.60 (# 142:20 Unique 2.13, 2.18 A) &rst ixpk= 142, nxpk= 20, iat= 423, 411, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 93 ASN HB+ 93 ASN HA 2.60 (# 143:20 Unique 2.41, 2.74 A) &rst ixpk= 143, nxpk= 20, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 413, 414, &end # # 93 ASN HB- 93 ASN HA 2.60 (# 144:20 Unique 2.41, 2.74 A) &rst ixpk= 144, nxpk= 20, iat= -1, 411, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 413, 414, &end # # 90 ASN HB+ 90 ASN HA 2.60 (# 145:20 Unique 2.33, 2.76 A) &rst ixpk= 145, nxpk= 20, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 374, 375, &end # # 111 ALA HN 111 ALA HA 2.60 (# 146:20 Unique 2.74, 2.78 A) &rst ixpk= 146, nxpk= 20, iat= 680, 682, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 112 THR HN 111 ALA HA 4.40 (# 147:20 Unique 3.53, 3.59 A) &rst ixpk= 147, nxpk= 20, iat= 690, 682, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 111 ALA MB 111 ALA HA 2.60 (# 148:20 Unique 2.44, 2.65 A) &rst ixpk= 148, nxpk= 20, iat= -1, 682, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 684, 685, 686, &end # # 90 ASN HN 90 ASN HA 4.40 (# 149:20 Unique 2.95, 2.97 A) &rst ixpk= 149, nxpk= 20, iat= 370, 372, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 90 ASN HB- 90 ASN HA 4.40 (# 150:20 Unique 2.33, 2.76 A) &rst ixpk= 150, nxpk= 20, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 374, 375, &end # # 74 ALA MB 74 ALA HA 2.60 (# 151:20 Unique 2.44, 2.66 A) &rst ixpk= 151, nxpk= 20, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 106, 107, 108, &end # # 0 AMB 20-2:152 74 ALA HA 2.60 (# 152:20 Single Ambig) &rst ixpk= 152, nxpk= 20, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 112, 102, &end # # 0 AMB 20-2:153 0 AMB 20-1:153 3.50 (# 153:20 Double Ambig) &rst ixpk= 153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 525, 526, 527, 580, 581, 582, 584, 585, 586, igr2= 539, 540, 539, 540, &end # # 101 PRO HG+ 101 PRO HD+ 4.40 (# 155:20 Unique 2.29, 2.60 A) &rst ixpk= 155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 542, 543, igr2= 539, 540, &end # # 0 AMB 20-2:156 0 AMB 20-1:156 2.60 (# 156:20 Double Ambig) &rst ixpk= 156, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 542, 543, 578, 545, 546, igr2= 539, 540, 539, 540, 539, 540, &end # # 101 PRO HG+ 101 PRO HD- 4.40 (# 158:20 Unique 2.29, 2.60 A) &rst ixpk= 158, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 542, 543, igr2= 539, 540, &end # # 0 AMB 20-2:159 101 PRO HD- 2.60 (# 159:20 Single Ambig) &rst ixpk= 159, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 542, 543, 578, 545, 546, igr2= 539, 540, &end # # 0 AMB 20-2:160 101 PRO HD- 2.60 (# 160:20 Single Ambig) &rst ixpk= 160, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 525, 526, 527, 580, 581, 582, 584, 585, 586, igr2= 539, 540, &end # # 91 GLY HN 91 GLY HA+ 2.60 (# 161:20 Unique 2.28, 2.59 A) &rst ixpk= 161, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 386, 387, &end # # 91 GLY HN 91 GLY HA- 2.60 (# 163:20 Unique 2.28, 2.59 A) &rst ixpk= 163, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 386, 387, &end # # 71 GLY HN 0 AMB 20-1:166 3.50 (# 166:20 Single Ambig) &rst ixpk= 166, nxpk= 20, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 66, 67, 35, 36, &end # # 74 ALA HN 73 GLY HA+ 3.50 (# 168:20 Unique 2.19, 2.88 A) &rst ixpk= 168, nxpk= 20, iat= 102, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 97, 98, &end # # 99 ARG HN 98 GLY HA+ 2.60 (# 169:20 Unique 2.21, 2.59 A) &rst ixpk= 169, nxpk= 20, iat= 495, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 490, 491, &end # # 98 GLY HN 98 GLY HA+ 3.50 (# 170:20 Unique 2.29, 2.63 A) &rst ixpk= 170, nxpk= 20, iat= 488, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 490, 491, &end # # 84 ARG HG+ 84 ARG HD+ 4.40 (# 171:20 Unique 2.30, 2.66 A) &rst ixpk= 171, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 256, 257, igr2= 259, 260, &end # # 84 ARG HB- 84 ARG HD+ 2.60 (# 172:20 Unique 2.34, 3.15 A) &rst ixpk= 172, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 253, 254, igr2= 259, 260, &end # # 0 AMB 20-2:173 0 AMB 20-1:173 2.60 (# 173:20 Double Ambig) &rst ixpk= 173, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 329, 330, 150, 151, 353, 354, 499, 500, igr2= 332, 333, 153, 154, 356, 357, 505, 506, &end # # 0 AMB 20-2:174 0 AMB 20-1:174 2.60 (# 174:20 Double Ambig) &rst ixpk= 174, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 353, 354, 75, 76, 499, 500, 44, 45, igr2= 356, 357, 81, 82, 505, 506, 50, 51, &end # # 0 AMB 20-2:175 0 AMB 20-1:175 2.60 (# 175:20 Double Ambig) &rst ixpk= 175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 502, 503, 353, 354, igr2= 505, 506, 356, 357, &end # # 113 LEU HN 113 LEU HB+ 3.50 (# 176:20 Unique 2.28, 2.68 A) &rst ixpk= 176, nxpk= 20, iat= 704, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 708, 709, &end # # 113 LEU HA 113 LEU HB+ 3.50 (# 177:20 Unique 2.43, 2.75 A) &rst ixpk= 177, nxpk= 20, iat= 706, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 708, 709, &end # # 0 AMB 20-2:179 0 AMB 20-1:179 3.50 (# 179:20 Double Ambig) &rst ixpk= 179, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 713, 714, 715, 717, 718, 719, 713, 714, 715, 717, 718, 719, igr2= 708, 709, 708, 709, &end # # 113 LEU HA 113 LEU HB- 4.40 (# 180:20 Unique 2.43, 2.75 A) &rst ixpk= 180, nxpk= 20, iat= 706, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 708, 709, &end # # 0 AMB 20-2:182 113 LEU HB- 2.60 (# 182:20 Single Ambig) &rst ixpk= 182, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr1= 713, 714, 715, 717, 718, 719, 713, 714, 715, 717, 718, 719, igr2= 708, 709, &end # # 113 LEU HN 113 LEU HB- 4.40 (# 183:20 Unique 2.28, 2.68 A) &rst ixpk= 183, nxpk= 20, iat= 704, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 708, 709, &end # # 76 ASP HA 76 ASP HB+ 2.60 (# 184:20 Unique 2.34, 2.73 A) &rst ixpk= 184, nxpk= 20, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 135, 136, &end # # 76 ASP HN 76 ASP HB- 3.50 (# 185:20 Unique 2.44, 2.83 A) &rst ixpk= 185, nxpk= 20, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 135, 136, &end # # 76 ASP HA 76 ASP HB- 2.60 (# 186:20 Unique 2.34, 2.73 A) &rst ixpk= 186, nxpk= 20, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 135, 136, &end # # 77 ARG HN 76 ASP HB- 4.40 (# 187:20 Unique 2.12, 3.57 A) &rst ixpk= 187, nxpk= 20, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 135, 136, &end # # 106 ASP HN 106 ASP HB+ 2.60 (# 188:20 Unique 2.41, 2.50 A) &rst ixpk= 188, nxpk= 20, iat= 609, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 613, 614, &end # # 107 ALA HN 106 ASP HB+ 2.60 (# 189:20 Unique 2.53, 3.24 A) &rst ixpk= 189, nxpk= 20, iat= 621, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 613, 614, &end # # 0 AMB 20-2:190 0 AMB 20-1:190 2.60 (# 190:20 Double Ambig) &rst ixpk= 190, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 611, 564, igr2= 613, 614, 613, 614, &end # # 103 ASP HA 103 ASP HB+ 2.60 (# 191:20 Unique 2.34, 2.72 A) &rst ixpk= 191, nxpk= 20, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 566, 567, &end # # 103 ASP HN 103 ASP HB+ 3.50 (# 193:20 Unique 2.39, 2.62 A) &rst ixpk= 193, nxpk= 20, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 566, 567, &end # # 103 ASP HN 103 ASP HB- 3.50 (# 194:20 Unique 2.39, 2.62 A) &rst ixpk= 194, nxpk= 20, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 566, 567, &end # # 0 AMB 20-2:195 0 AMB 20-1:195 4.40 (# 195:20 Double Ambig) &rst ixpk= 195, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 370, 301, igr2= 374, 375, 374, 375, &end # # 0 AMB 20-2:196 0 AMB 20-1:196 2.60 (# 196:20 Double Ambig) &rst ixpk= 196, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 379, 380, 379, 380, igr2= 374, 375, 374, 375, &end # # 90 ASN HA 90 ASN HB+ 2.60 (# 197:20 Unique 2.33, 2.76 A) &rst ixpk= 197, nxpk= 20, iat= 372, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 374, 375, &end # # 0 AMB 20-2:199 100 ILE HB 4.40 (# 199:20 Single Ambig) &rst ixpk= 199, nxpk= 20, iat= -1, 523, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 521, 539, 540, 497, &end # # 100 ILE HN 100 ILE HB 2.60 (# 200:20 Unique 2.32, 2.47 A) &rst ixpk= 200, nxpk= 20, iat= 519, 523, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 100 ILE MG2 100 ILE HB 2.60 (# 201:20 Unique 2.41, 2.67 A) &rst ixpk= 201, nxpk= 20, iat= -1, 523, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 525, 526, 527, &end # # 0 AMB 20-2:202 100 ILE HB 2.60 (# 202:20 Single Ambig) &rst ixpk= 202, nxpk= 20, iat= -1, 523, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 603, 604, 605, 529, 530, 532, 533, 534, &end # # 0 AMB 20-2:203 90 ASN HB- 2.60 (# 203:20 Single Ambig) &rst ixpk= 203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 370, 301, igr2= 374, 375, &end # # 0 AMB 20-2:204 90 ASN HB- 2.60 (# 204:20 Single Ambig) &rst ixpk= 204, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 379, 380, 379, 380, igr2= 374, 375, &end # # 75 ILE HA 75 ILE HB 3.50 (# 206:20 Unique 2.49, 2.98 A) &rst ixpk= 206, nxpk= 20, iat= 114, 116, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 ILE HG1+ 75 ILE HB 4.40 (# 207:20 Unique 2.39, 2.66 A) &rst ixpk= 207, nxpk= 20, iat= -1, 116, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 122, 123, &end # # 75 ILE HG1- 75 ILE HB 4.40 (# 208:20 Unique 2.39, 2.66 A) &rst ixpk= 208, nxpk= 20, iat= -1, 116, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 122, 123, &end # # 75 ILE MG2 75 ILE HB 2.60 (# 209:20 Unique 2.38, 2.66 A) &rst ixpk= 209, nxpk= 20, iat= -1, 116, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 118, 119, 120, &end # # 93 ASN HA 93 ASN HB+ 3.50 (# 210:20 Unique 2.41, 2.74 A) &rst ixpk= 210, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 413, 414, &end # # 93 ASN HA 93 ASN HB- 3.50 (# 212:20 Unique 2.41, 2.74 A) &rst ixpk= 212, nxpk= 20, iat= 411, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 413, 414, &end # # 108 TYR HN 108 TYR HB+ 2.60 (# 214:20 Unique 2.22, 2.47 A) &rst ixpk= 214, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 635, 636, &end # # 108 TYR HD 108 TYR HB+ 3.50 (# 215:20 Unique 2.36, 3.07 A) &rst ixpk= 215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 639, 648, igr2= 635, 636, &end # # 108 TYR HN 108 TYR HB- 2.60 (# 217:20 Unique 2.22, 2.47 A) &rst ixpk= 217, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 635, 636, &end # # 108 TYR HD 108 TYR HB- 3.50 (# 218:20 Unique 2.36, 3.07 A) &rst ixpk= 218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 639, 648, igr2= 635, 636, &end # # 106 ASP HN 105 ILE HB 2.60 (# 220:20 Unique 2.61, 2.63 A) &rst ixpk= 220, nxpk= 20, iat= 609, 594, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 105 ILE HN 105 ILE HB 2.60 (# 221:20 Unique 2.30, 2.33 A) &rst ixpk= 221, nxpk= 20, iat= 590, 594, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 102 ALA HA 105 ILE HB 2.60 (# 222:20 Unique 2.20, 2.25 A) &rst ixpk= 222, nxpk= 20, iat= 554, 594, r1= 1.30, r2= 1.80, r3= 2.60, r4= 3.10, &end # # 105 ILE HG1- 105 ILE HB 3.50 (# 223:20 Unique 2.71, 2.88 A) &rst ixpk= 223, nxpk= 20, iat= -1, 594, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 600, 601, &end # # 0 AMB 20-2:224 105 ILE HB 2.60 (# 224:20 Single Ambig) &rst ixpk= 224, nxpk= 20, iat= -1, 594, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 596, 597, 598, 603, 604, 605, &end # # 100 ILE MD1 83 ILE HB 3.50 (# 225:20 Unique 2.41, 3.13 A) &rst ixpk= 225, nxpk= 20, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 532, 533, 534, &end # # 84 ARG HN 83 ILE HB 4.40 (# 226:20 Unique 2.61, 2.78 A) &rst ixpk= 226, nxpk= 20, iat= 249, 234, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 83 ILE HN 83 ILE HB 3.50 (# 227:20 Unique 2.38, 2.44 A) &rst ixpk= 227, nxpk= 20, iat= 230, 234, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 83 ILE MG2 83 ILE HB 2.60 (# 228:20 Unique 2.44, 2.68 A) &rst ixpk= 228, nxpk= 20, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 236, 237, 238, &end # # 83 ILE HG1- 83 ILE HB 3.50 (# 229:20 Unique 2.46, 2.81 A) &rst ixpk= 229, nxpk= 20, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 240, 241, &end # # 0 AMB 20-2:230 0 AMB 20-1:230 4.40 (# 230:20 Double Ambig) &rst ixpk= 230, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 167, 143, igr2= 174, 175, 174, 175, &end # # 78 GLU HA 78 GLU HG+ 2.60 (# 231:20 Unique 2.40, 2.85 A) &rst ixpk= 231, nxpk= 20, iat= 169, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 174, 175, &end # # 78 GLU HB+ 78 GLU HG+ 2.60 (# 232:20 Unique 2.25, 2.74 A) &rst ixpk= 232, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 171, 172, igr2= 174, 175, &end # # 114 GLU HB+ 114 GLU HG+ 2.60 (# 233:20 Unique 2.32, 2.68 A) &rst ixpk= 233, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 727, 728, igr2= 730, 731, &end # # 114 GLU HB+ 114 GLU HG- 2.60 (# 234:20 Unique 2.32, 2.68 A) &rst ixpk= 234, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 727, 728, igr2= 730, 731, &end # # 85 GLU HN 85 GLU HG+ 4.40 (# 235:20 Unique 2.29, 4.23 A) &rst ixpk= 235, nxpk= 20, iat= 273, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 280, 281, &end # # 0 AMB 20-2:236 0 AMB 20-1:236 2.60 (# 236:20 Double Ambig) &rst ixpk= 236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 275, 222, igr2= 280, 281, 280, 281, &end # # 85 GLU HB+ 85 GLU HG+ 2.60 (# 237:20 Unique 2.35, 2.71 A) &rst ixpk= 237, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 277, 278, igr2= 280, 281, &end # # 79 GLN HA 79 GLN HG+ 6.00 (# 239:20 Unique 2.42, 3.24 A) &rst ixpk= 239, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 189, 190, &end # # 0 AMB 20-2:241 0 AMB 20-1:241 2.60 (# 241:20 Double Ambig) &rst ixpk= 241, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 186, 187, 171, 172, igr2= 189, 190, 189, 190, &end # # 0 AMB 20-2:242 79 GLN HG- 2.60 (# 242:20 Single Ambig) &rst ixpk= 242, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 186, 187, 171, 172, igr2= 189, 190, &end # # 79 GLN HA 79 GLN HG- 6.00 (# 243:20 Unique 2.42, 3.24 A) &rst ixpk= 243, nxpk= 20, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 189, 190, &end # # 94 VAL HN 94 VAL HB 4.40 (# 245:20 Unique 3.34, 3.45 A) &rst ixpk= 245, nxpk= 20, iat= 423, 427, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 94 VAL HA 94 VAL HB 3.50 (# 246:20 Unique 2.43, 2.49 A) &rst ixpk= 246, nxpk= 20, iat= 425, 427, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:247 94 VAL HB 2.60 (# 247:20 Single Ambig) &rst ixpk= 247, nxpk= 20, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 429, 430, 431, 433, 434, 435, 525, 526, 527, &end # # 101 PRO HA 101 PRO HB+ 2.60 (# 249:20 Unique 2.28, 2.61 A) &rst ixpk= 249, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 545, 546, &end # # 101 PRO HG+ 101 PRO HB+ 2.60 (# 250:20 Unique 2.33, 2.61 A) &rst ixpk= 250, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 542, 543, igr2= 545, 546, &end # # 97 ARG HA 97 ARG HB+ 3.50 (# 254:20 Unique 2.36, 2.68 A) &rst ixpk= 254, nxpk= 20, iat= 466, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 468, 469, &end # # 92 HIS HA 92 HIS HB+ 4.40 (# 257:20 Unique 2.45, 2.78 A) &rst ixpk= 257, nxpk= 20, iat= 393, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 395, 396, &end # # 87 ALA MB 92 HIS HB- 4.40 (# 260:20 Unique 2.37, 4.06 A) &rst ixpk= 260, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 316, 317, 318, igr2= 395, 396, &end # # 0 AMB 20-2:261 104 VAL HB 2.60 (# 261:20 Single Ambig) &rst ixpk= 261, nxpk= 20, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 574, 590, &end # # 101 PRO HD- 104 VAL HB 4.40 (# 262:20 Unique 2.69, 4.13 A) &rst ixpk= 262, nxpk= 20, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 539, 540, &end # # 0 AMB 20-2:263 104 VAL HB 2.60 (# 263:20 Single Ambig) &rst ixpk= 263, nxpk= 20, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 580, 581, 582, 584, 585, 586, 525, 526, 527, &end # # 104 VAL MGX 104 VAL HB 2.60 (# 264:20 Unique 2.38, 2.66 A) &rst ixpk= 264, nxpk= 20, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 580, 581, 582, 584, 585, 586, &end # # 89 ARG HN 89 ARG HB+ 2.60 (# 265:20 Unique 2.16, 2.96 A) &rst ixpk= 265, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 350, 351, &end # # 89 ARG HA 89 ARG HB+ 2.60 (# 266:20 Unique 2.44, 2.80 A) &rst ixpk= 266, nxpk= 20, iat= 348, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 350, 351, &end # # 99 ARG HA 99 ARG HB+ 2.60 (# 267:20 Unique 2.47, 2.78 A) &rst ixpk= 267, nxpk= 20, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 499, 500, &end # # 99 ARG HD+ 99 ARG HB+ 2.60 (# 268:20 Unique 2.43, 3.00 A) &rst ixpk= 268, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 505, 506, igr2= 499, 500, &end # # 99 ARG HN 99 ARG HB+ 3.50 (# 269:20 Unique 2.30, 2.91 A) &rst ixpk= 269, nxpk= 20, iat= 495, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 499, 500, &end # # 88 ARG HN 88 ARG HB+ 2.60 (# 270:20 Unique 2.25, 2.55 A) &rst ixpk= 270, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 326, 327, &end # # 89 ARG HN 88 ARG HB+ 3.50 (# 271:20 Unique 2.50, 3.20 A) &rst ixpk= 271, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 326, 327, &end # # 88 ARG HA 88 ARG HB+ 2.60 (# 272:20 Unique 2.47, 2.78 A) &rst ixpk= 272, nxpk= 20, iat= 324, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 326, 327, &end # # 88 ARG HD+ 88 ARG HB+ 2.60 (# 273:20 Unique 2.35, 3.06 A) &rst ixpk= 273, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 332, 333, igr2= 326, 327, &end # # 0 AMB 20-2:274 0 AMB 20-1:274 2.60 (# 274:20 Double Ambig) &rst ixpk= 274, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 329, 330, 353, 354, igr2= 326, 327, 326, 327, &end # # 114 GLU HN 114 GLU HB+ 2.60 (# 275:20 Unique 2.19, 2.98 A) &rst ixpk= 275, nxpk= 20, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 727, 728, &end # # 0 AMB 20-2:276 0 AMB 20-1:276 2.60 (# 276:20 Double Ambig) &rst ixpk= 276, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 145, 725, igr2= 147, 148, 727, 728, &end # # 0 AMB 20-2:277 0 AMB 20-1:277 2.60 (# 277:20 Double Ambig) &rst ixpk= 277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 730, 731, 277, 278, igr2= 727, 728, 253, 254, &end # # 0 AMB 20-2:278 0 AMB 20-1:278 2.60 (# 278:20 Double Ambig) &rst ixpk= 278, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 143, 167, 756, igr2= 147, 148, 147, 148, 727, 728, &end # # 77 ARG HD+ 77 ARG HB+ 2.60 (# 279:20 Unique 2.40, 3.08 A) &rst ixpk= 279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 153, 154, igr2= 147, 148, &end # # 115 HIS HA 115 HIS HB+ 2.60 (# 281:20 Unique 2.21, 2.74 A) &rst ixpk= 281, nxpk= 20, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 742, 743, &end # # 115 HIS HA 115 HIS HB- 2.60 (# 282:20 Unique 2.21, 2.74 A) &rst ixpk= 282, nxpk= 20, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 742, 743, &end # # 84 ARG HN 84 ARG HB+ 2.60 (# 284:20 Unique 2.27, 2.63 A) &rst ixpk= 284, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 253, 254, &end # # 84 ARG HG+ 84 ARG HB+ 2.60 (# 285:20 Unique 2.27, 2.76 A) &rst ixpk= 285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 256, 257, igr2= 253, 254, &end # # 84 ARG HB- 84 ARG HG+ 2.60 (# 286:20 Unique 2.27, 2.76 A) &rst ixpk= 286, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 253, 254, igr2= 256, 257, &end # # 0 AMB 20-2:288 0 AMB 20-1:288 2.60 (# 288:20 Double Ambig) &rst ixpk= 288, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 273, 210, igr2= 277, 278, 171, 172, &end # # 78 GLU HN 78 GLU HB+ 2.60 (# 289:20 Unique 2.24, 2.73 A) &rst ixpk= 289, nxpk= 20, iat= 167, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 171, 172, &end # # 0 AMB 20-2:290 0 AMB 20-1:290 2.60 (# 290:20 Double Ambig) &rst ixpk= 290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 275, 169, 222, igr2= 277, 278, 171, 172, 277, 278, &end # # 0 AMB 20-2:291 0 AMB 20-1:291 2.60 (# 291:20 Double Ambig) &rst ixpk= 291, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 174, 175, 189, 190, igr2= 171, 172, 171, 172, &end # # 86 TRP HN 86 TRP HB+ 2.60 (# 292:20 Unique 2.37, 2.47 A) &rst ixpk= 292, nxpk= 20, iat= 288, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 292, 293, &end # # 86 TRP HD1 86 TRP HB- 6.00 (# 294:20 Unique 2.62, 3.23 A) &rst ixpk= 294, nxpk= 20, iat= 296, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 292, 293, &end # # 86 TRP HN 86 TRP HB- 2.60 (# 295:20 Unique 2.37, 2.47 A) &rst ixpk= 295, nxpk= 20, iat= 288, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 292, 293, &end # # 86 TRP HA 86 TRP HB- 2.60 (# 296:20 Unique 2.40, 2.72 A) &rst ixpk= 296, nxpk= 20, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 292, 293, &end # # 83 ILE HA 86 TRP HB- 3.50 (# 298:20 Unique 2.28, 3.02 A) &rst ixpk= 298, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 292, 293, &end # # 109 HIS HN 109 HIS HB+ 2.60 (# 299:20 Unique 2.27, 3.02 A) &rst ixpk= 299, nxpk= 20, iat= 652, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 656, 657, &end # # 110 ALA HN 109 HIS HB+ 4.40 (# 300:20 Unique 2.72, 3.31 A) &rst ixpk= 300, nxpk= 20, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 656, 657, &end # # 106 ASP HA 109 HIS HB+ 3.50 (# 301:20 Unique 2.51, 3.45 A) &rst ixpk= 301, nxpk= 20, iat= 611, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 656, 657, &end # # 109 HIS HA 109 HIS HB+ 2.60 (# 302:20 Unique 2.49, 2.79 A) &rst ixpk= 302, nxpk= 20, iat= 654, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 656, 657, &end # # 105 ILE HN 105 ILE HG1- 3.50 (# 303:20 Unique 2.42, 3.17 A) &rst ixpk= 303, nxpk= 20, iat= 590, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 600, 601, &end # # 105 ILE HB 105 ILE HG1- 4.40 (# 304:20 Unique 2.71, 2.88 A) &rst ixpk= 304, nxpk= 20, iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 600, 601, &end # # 101 PRO HD+ 101 PRO HG+ 3.50 (# 307:20 Unique 2.29, 2.60 A) &rst ixpk= 307, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 539, 540, igr2= 542, 543, &end # # 101 PRO HD- 101 PRO HG+ 3.50 (# 308:20 Unique 2.29, 2.60 A) &rst ixpk= 308, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 539, 540, igr2= 542, 543, &end # # 101 PRO HB+ 101 PRO HG+ 2.60 (# 309:20 Unique 2.33, 2.61 A) &rst ixpk= 309, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 545, 546, igr2= 542, 543, &end # # 104 VAL MGY 101 PRO HG+ 4.40 (# 310:20 Unique 2.18, 5.27 A) &rst ixpk= 310, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 580, 581, 582, 584, 585, 586, igr2= 542, 543, &end # # 100 ILE HN 100 ILE HG1- 3.50 (# 312:20 Unique 2.24, 3.07 A) &rst ixpk= 312, nxpk= 20, iat= 519, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 529, 530, &end # # 0 AMB 20-2:317 0 AMB 20-1:317 2.60 (# 317:20 Double Ambig) &rst ixpk= 317, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 348, 275, igr2= 353, 354, 353, 354, 329, 330, 329, 330, &end # # 0 AMB 20-2:319 89 ARG HG- 2.60 (# 319:20 Single Ambig) &rst ixpk= 319, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 348, 275, igr2= 353, 354, &end # # 0 AMB 20-2:320 0 AMB 20-1:320 2.60 (# 320:20 Double Ambig) &rst ixpk= 320, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 147, 148, 44, 45, igr2= 150, 151, 47, 48, &end # # 75 ILE HB 75 ILE HG1- 3.50 (# 322:20 Unique 2.39, 2.66 A) &rst ixpk= 322, nxpk= 20, iat= 116, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 122, 123, &end # # 75 ILE MD1 75 ILE HG1- 3.50 (# 324:20 Unique 2.34, 2.66 A) &rst ixpk= 324, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 125, 126, 127, igr2= 122, 123, &end # # 75 ILE MD1 75 ILE HG1+ 2.60 (# 325:20 Unique 2.34, 2.66 A) &rst ixpk= 325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 125, 126, 127, igr2= 122, 123, &end # # 83 ILE HN 83 ILE HG1- 3.50 (# 327:20 Unique 2.20, 2.97 A) &rst ixpk= 327, nxpk= 20, iat= 230, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 240, 241, &end # # 0 AMB 20-2:330 104 VAL MGY 2.60 (# 330:20 Single Ambig) &rst ixpk= 330, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 574, 590, igr2= 580, 581, 582, 584, 585, 586, &end # # 101 PRO HD+ 104 VAL MGY 4.40 (# 331:20 Unique 2.43, 4.97 A) &rst ixpk= 331, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 539, 540, igr2= 580, 581, 582, 584, 585, 586, &end # # 104 VAL HA 104 VAL MGY 2.60 (# 332:20 Unique 2.29, 3.20 A) &rst ixpk= 332, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 580, 581, 582, 584, 585, 586, &end # # 101 PRO HD- 104 VAL MGY 2.60 (# 333:20 Unique 2.43, 4.97 A) &rst ixpk= 333, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 539, 540, igr2= 580, 581, 582, 584, 585, 586, &end # # 92 HIS HB+ 104 VAL MGY 3.50 (# 334:20 Unique 2.56, 5.02 A) &rst ixpk= 334, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 395, 396, igr2= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 20-2:335 104 VAL MGY 2.60 (# 335:20 Single Ambig) &rst ixpk= 335, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 542, 543, 545, 546, 578, igr2= 580, 581, 582, 584, 585, 586, &end # # 96 THR HB 96 THR MG2 2.60 (# 336:20 Unique 2.43, 2.66 A) &rst ixpk= 336, nxpk= 20, iat= 454, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 456, 457, 458, &end # # 96 THR HA 96 THR MG2 2.60 (# 337:20 Unique 2.42, 3.06 A) &rst ixpk= 337, nxpk= 20, iat= 452, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 456, 457, 458, &end # # 94 VAL HA 94 VAL MGY 3.50 (# 338:20 Unique 2.31, 3.52 A) &rst ixpk= 338, nxpk= 20, iat= 425, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 20-2:339 94 VAL MGY 3.50 (# 339:20 Single Ambig) &rst ixpk= 339, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 539, 540, 521, igr2= 429, 430, 431, 433, 434, 435, &end # # 101 PRO HD- 94 VAL MGY 6.00 (# 340:20 Unique 2.32, 5.50 A) &rst ixpk= 340, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 539, 540, igr2= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 20-2:341 94 VAL MGY 2.60 (# 341:20 Single Ambig) &rst ixpk= 341, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr1= 427, 542, 543, 578, igr2= 429, 430, 431, 433, 434, 435, &end # # 87 ALA MB 94 VAL MGY 3.50 (# 342:20 Unique 2.26, 4.22 A) &rst ixpk= 342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 316, 317, 318, igr2= 429, 430, 431, 433, 434, 435, &end # # 86 TRP HE3 104 VAL MGX 3.50 (# 343:20 Unique 3.07, 5.31 A) &rst ixpk= 343, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 580, 581, 582, 584, 585, 586, &end # # 86 TRP HZ3 104 VAL MGX 2.60 (# 344:20 Unique 2.36, 4.37 A) &rst ixpk= 344, nxpk= 20, iat= 305, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 580, 581, 582, 584, 585, 586, &end # # 104 VAL HA 104 VAL MGX 2.60 (# 345:20 Unique 2.29, 3.20 A) &rst ixpk= 345, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 580, 581, 582, 584, 585, 586, &end # # 101 PRO HD- 104 VAL MGX 6.00 (# 346:20 Unique 2.43, 4.97 A) &rst ixpk= 346, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 539, 540, igr2= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 20-2:347 104 VAL MGX 2.60 (# 347:20 Single Ambig) &rst ixpk= 347, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 542, 543, 545, 546, 578, 427, igr2= 580, 581, 582, 584, 585, 586, &end # # 87 ALA MB 104 VAL MGX 2.60 (# 348:20 Unique 2.38, 4.54 A) &rst ixpk= 348, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 316, 317, 318, igr2= 580, 581, 582, 584, 585, 586, &end # # 94 VAL HN 94 VAL MGX 3.50 (# 349:20 Unique 2.62, 4.19 A) &rst ixpk= 349, nxpk= 20, iat= 423, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 429, 430, 431, 433, 434, 435, &end # # 94 VAL HA 94 VAL MGX 4.40 (# 350:20 Unique 2.31, 3.52 A) &rst ixpk= 350, nxpk= 20, iat= 425, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr2= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 20-2:351 94 VAL MGX 4.40 (# 351:20 Single Ambig) &rst ixpk= 351, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.12, r4= 7.62, igr1= 539, 540, 521, igr2= 429, 430, 431, 433, 434, 435, &end # # 84 ARG HA 94 VAL MGX 6.00 (# 352:20 Unique 2.26, 3.60 A) &rst ixpk= 352, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 429, 430, 431, 433, 434, 435, &end # # 101 PRO HD- 94 VAL MGX 6.00 (# 353:20 Unique 2.32, 5.50 A) &rst ixpk= 353, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 539, 540, igr2= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 20-2:354 94 VAL MGX 2.60 (# 354:20 Single Ambig) &rst ixpk= 354, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr1= 427, 542, 543, 578, igr2= 429, 430, 431, 433, 434, 435, &end # # 84 ARG HB- 94 VAL MGX 4.40 (# 355:20 Unique 2.77, 5.22 A) &rst ixpk= 355, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 253, 254, igr2= 429, 430, 431, 433, 434, 435, &end # # 87 ALA MB 94 VAL MGX 2.60 (# 356:20 Unique 2.26, 4.22 A) &rst ixpk= 356, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 316, 317, 318, igr2= 429, 430, 431, 433, 434, 435, &end # # 84 ARG HG+ 94 VAL MGX 4.40 (# 357:20 Unique 2.38, 4.07 A) &rst ixpk= 357, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 256, 257, igr2= 429, 430, 431, 433, 434, 435, &end # # 112 THR HN 112 THR MG2 3.50 (# 358:20 Unique 2.25, 3.33 A) &rst ixpk= 358, nxpk= 20, iat= 690, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 696, 697, 698, &end # # 108 TYR HE 112 THR MG2 6.00 (# 359:20 Unique 3.17, 4.51 A) &rst ixpk= 359, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 641, 646, igr2= 696, 697, 698, &end # # 0 AMB 20-2:360 112 THR MG2 2.60 (# 360:20 Single Ambig) &rst ixpk= 360, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 694, 654, igr2= 696, 697, 698, &end # # 111 ALA MB 112 THR MG2 4.40 (# 361:20 Unique 3.06, 5.17 A) &rst ixpk= 361, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 684, 685, 686, igr2= 696, 697, 698, &end # # 86 TRP HE1 111 ALA MB 3.50 (# 364:20 Unique 2.33, 3.24 A) &rst ixpk= 364, nxpk= 20, iat= 298, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 684, 685, 686, &end # # 111 ALA HN 111 ALA MB 2.60 (# 365:20 Unique 2.31, 2.81 A) &rst ixpk= 365, nxpk= 20, iat= 680, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 684, 685, 686, &end # # 112 THR HN 111 ALA MB 2.60 (# 366:20 Unique 2.70, 3.51 A) &rst ixpk= 366, nxpk= 20, iat= 690, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 684, 685, 686, &end # # 86 TRP HZ2 111 ALA MB 2.60 (# 367:20 Unique 2.26, 2.96 A) &rst ixpk= 367, nxpk= 20, iat= 301, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 684, 685, 686, &end # # 111 ALA HA 111 ALA MB 2.60 (# 368:20 Unique 2.44, 2.65 A) &rst ixpk= 368, nxpk= 20, iat= 682, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 684, 685, 686, &end # # 108 TYR HA 111 ALA MB 4.40 (# 369:20 Unique 2.63, 3.68 A) &rst ixpk= 369, nxpk= 20, iat= 633, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 684, 685, 686, &end # # 0 AMB 20-2:370 74 ALA MB 3.50 (# 370:20 Single Ambig) &rst ixpk= 370, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 102, 112, igr2= 106, 107, 108, &end # # 74 ALA HA 74 ALA MB 2.60 (# 371:20 Unique 2.44, 2.66 A) &rst ixpk= 371, nxpk= 20, iat= 104, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 106, 107, 108, &end # # 0 AMB 20-2:372 74 ALA MB 4.40 (# 372:20 Single Ambig) &rst ixpk= 372, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 75, 76, 116, igr2= 106, 107, 108, &end # # 0 AMB 20-2:373 102 ALA MB 2.60 (# 373:20 Single Ambig) &rst ixpk= 373, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 552, 562, igr2= 556, 557, 558, &end # # 0 AMB 20-2:374 102 ALA MB 3.50 (# 374:20 Single Ambig) &rst ixpk= 374, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 548, 564, 611, igr2= 556, 557, 558, &end # # 102 ALA HA 102 ALA MB 2.60 (# 375:20 Unique 2.40, 2.63 A) &rst ixpk= 375, nxpk= 20, iat= 554, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 556, 557, 558, &end # # 87 ALA HN 87 ALA MB 2.60 (# 377:20 Unique 2.40, 2.84 A) &rst ixpk= 377, nxpk= 20, iat= 312, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 316, 317, 318, &end # # 0 AMB 20-2:378 87 ALA MB 6.00 (# 378:20 Single Ambig) &rst ixpk= 378, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 391, 273, igr2= 316, 317, 318, &end # # 88 ARG HN 87 ALA MB 2.60 (# 379:20 Unique 2.56, 3.43 A) &rst ixpk= 379, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 316, 317, 318, &end # # 86 TRP HE3 87 ALA MB 3.50 (# 380:20 Unique 2.42, 3.65 A) &rst ixpk= 380, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 316, 317, 318, &end # # 86 TRP HZ3 87 ALA MB 4.40 (# 381:20 Unique 3.12, 4.39 A) &rst ixpk= 381, nxpk= 20, iat= 305, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 316, 317, 318, &end # # 84 ARG HA 87 ALA MB 2.60 (# 382:20 Unique 2.57, 3.57 A) &rst ixpk= 382, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 316, 317, 318, &end # # 87 ALA HA 87 ALA MB 2.60 (# 383:20 Unique 2.43, 2.67 A) &rst ixpk= 383, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 316, 317, 318, &end # # 92 HIS HB+ 87 ALA MB 4.40 (# 384:20 Unique 2.37, 4.06 A) &rst ixpk= 384, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 395, 396, igr2= 316, 317, 318, &end # # 92 HIS HB- 87 ALA MB 3.50 (# 385:20 Unique 2.37, 4.06 A) &rst ixpk= 385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 395, 396, igr2= 316, 317, 318, &end # # 94 VAL HB 87 ALA MB 3.50 (# 386:20 Unique 2.41, 3.26 A) &rst ixpk= 386, nxpk= 20, iat= 427, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 316, 317, 318, &end # # 94 VAL MGX 87 ALA MB 2.60 (# 387:20 Unique 2.26, 4.22 A) &rst ixpk= 387, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 429, 430, 431, 433, 434, 435, igr2= 316, 317, 318, &end # # 104 VAL MGX 87 ALA MB 2.60 (# 388:20 Unique 2.38, 4.54 A) &rst ixpk= 388, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 580, 581, 582, 584, 585, 586, igr2= 316, 317, 318, &end # # 0 AMB 20-2:389 0 AMB 20-1:389 4.40 (# 389:20 Double Ambig) &rst ixpk= 389, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 171, 172, 186, 187, 277, 278, igr2= 214, 215, 216, 224, 225, 226, &end # # 0 AMB 20-2:390 0 AMB 20-1:390 2.60 (# 390:20 Double Ambig) &rst ixpk= 390, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 210, 230, igr2= 214, 215, 216, 224, 225, 226, &end # # 82 ALA HN 0 AMB 20-1:391 2.60 (# 391:20 Single Ambig) &rst ixpk= 391, nxpk= 20, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 224, 225, 226, 214, 215, 216, &end # # 0 AMB 20-2:392 0 AMB 20-1:392 2.60 (# 392:20 Double Ambig) &rst ixpk= 392, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 169, 222, igr2= 214, 215, 216, 224, 225, 226, &end # # 110 ALA HN 110 ALA MB 2.60 (# 393:20 Unique 2.42, 2.87 A) &rst ixpk= 393, nxpk= 20, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 674, 675, 676, &end # # 111 ALA HN 110 ALA MB 2.60 (# 394:20 Unique 2.49, 3.45 A) &rst ixpk= 394, nxpk= 20, iat= 680, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 674, 675, 676, &end # # 110 ALA HA 110 ALA MB 2.60 (# 395:20 Unique 2.44, 2.66 A) &rst ixpk= 395, nxpk= 20, iat= 672, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 674, 675, 676, &end # # 108 TYR HN 107 ALA MB 3.50 (# 397:20 Unique 2.51, 3.39 A) &rst ixpk= 397, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 625, 626, 627, &end # # 107 ALA HN 107 ALA MB 2.60 (# 398:20 Unique 2.35, 2.83 A) &rst ixpk= 398, nxpk= 20, iat= 621, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 625, 626, 627, &end # # 0 AMB 20-2:399 107 ALA MB 4.40 (# 399:20 Single Ambig) &rst ixpk= 399, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 301, 574, igr2= 625, 626, 627, &end # # 86 TRP HH2 107 ALA MB 3.50 (# 400:20 Unique 2.20, 3.12 A) &rst ixpk= 400, nxpk= 20, iat= 303, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 625, 626, 627, &end # # 86 TRP HZ3 107 ALA MB 4.40 (# 401:20 Unique 2.58, 3.46 A) &rst ixpk= 401, nxpk= 20, iat= 305, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 625, 626, 627, &end # # 107 ALA HA 107 ALA MB 2.60 (# 402:20 Unique 2.44, 2.67 A) &rst ixpk= 402, nxpk= 20, iat= 623, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 625, 626, 627, &end # # 104 VAL HA 107 ALA MB 2.60 (# 403:20 Unique 2.17, 2.95 A) &rst ixpk= 403, nxpk= 20, iat= 576, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 625, 626, 627, &end # # 0 AMB 20-2:404 100 ILE MG2 4.40 (# 404:20 Single Ambig) &rst ixpk= 404, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 590, 574, igr2= 525, 526, 527, &end # # 0 AMB 20-2:405 100 ILE MG2 2.60 (# 405:20 Single Ambig) &rst ixpk= 405, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 539, 540, 521, igr2= 525, 526, 527, &end # # 101 PRO HD- 100 ILE MG2 2.60 (# 406:20 Unique 2.13, 3.55 A) &rst ixpk= 406, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 539, 540, igr2= 525, 526, 527, &end # # 0 AMB 20-2:407 100 ILE MG2 2.60 (# 407:20 Single Ambig) &rst ixpk= 407, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 578, 542, 543, 427, igr2= 525, 526, 527, &end # # 100 ILE HB 100 ILE MG2 2.60 (# 408:20 Unique 2.41, 2.67 A) &rst ixpk= 408, nxpk= 20, iat= 523, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 525, 526, 527, &end # # 105 ILE HG1- 100 ILE MG2 2.60 (# 409:20 Unique 2.43, 3.70 A) &rst ixpk= 409, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 600, 601, igr2= 525, 526, 527, &end # # 0 AMB 20-2:410 75 ILE MG2 2.60 (# 410:20 Single Ambig) &rst ixpk= 410, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 114, 145, igr2= 118, 119, 120, &end # # 75 ILE HB 75 ILE MG2 2.60 (# 411:20 Unique 2.38, 2.66 A) &rst ixpk= 411, nxpk= 20, iat= 116, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 118, 119, 120, &end # # 0 AMB 20-2:412 75 ILE MG2 4.40 (# 412:20 Single Ambig) &rst ixpk= 412, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 131, 199, igr2= 118, 119, 120, &end # # 106 ASP HN 105 ILE MG2 3.50 (# 413:20 Unique 3.25, 4.10 A) &rst ixpk= 413, nxpk= 20, iat= 609, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 596, 597, 598, &end # # 109 HIS HD2 105 ILE MG2 4.40 (# 414:20 Unique 2.40, 3.70 A) &rst ixpk= 414, nxpk= 20, iat= 666, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 596, 597, 598, &end # # 106 ASP HA 105 ILE MG2 4.40 (# 415:20 Unique 3.61, 4.67 A) &rst ixpk= 415, nxpk= 20, iat= 611, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 596, 597, 598, &end # # 105 ILE HA 105 ILE MG2 2.60 (# 416:20 Unique 2.63, 3.29 A) &rst ixpk= 416, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 596, 597, 598, &end # # 105 ILE HB 105 ILE MG2 2.60 (# 417:20 Unique 2.41, 2.66 A) &rst ixpk= 417, nxpk= 20, iat= 594, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 596, 597, 598, &end # # 84 ARG HN 83 ILE MG2 6.00 (# 418:20 Unique 3.50, 4.36 A) &rst ixpk= 418, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 236, 237, 238, &end # # 0 AMB 20-2:419 83 ILE MG2 6.00 (# 419:20 Single Ambig) &rst ixpk= 419, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 230, 273, igr2= 236, 237, 238, &end # # 105 ILE HA 83 ILE MG2 4.40 (# 420:20 Unique 2.49, 3.48 A) &rst ixpk= 420, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 236, 237, 238, &end # # 83 ILE HA 83 ILE MG2 2.60 (# 421:20 Unique 2.54, 3.22 A) &rst ixpk= 421, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 236, 237, 238, &end # # 108 TYR HB- 83 ILE MG2 4.40 (# 422:20 Unique 2.34, 3.79 A) &rst ixpk= 422, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 635, 636, igr2= 236, 237, 238, &end # # 0 AMB 20-2:423 83 ILE MG2 2.60 (# 423:20 Single Ambig) &rst ixpk= 423, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 234, 600, 601, igr2= 236, 237, 238, &end # # 100 ILE HG1- 100 ILE MD1 2.60 (# 426:20 Unique 2.34, 2.64 A) &rst ixpk= 426, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 529, 530, igr2= 532, 533, 534, &end # # 0 AMB 20-2:427 100 ILE MD1 3.50 (# 427:20 Single Ambig) &rst ixpk= 427, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 521, 539, 540, igr2= 532, 533, 534, &end # # 0 AMB 20-2:428 100 ILE MD1 2.60 (# 428:20 Single Ambig) &rst ixpk= 428, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 203, 204, 201, igr2= 532, 533, 534, &end # # 84 ARG HA 100 ILE MD1 6.00 (# 429:20 Unique 2.99, 4.20 A) &rst ixpk= 429, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 532, 533, 534, &end # # 83 ILE HG1- 83 ILE MD1 2.60 (# 430:20 Unique 2.36, 2.65 A) &rst ixpk= 430, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 240, 241, igr2= 243, 244, 245, &end # # 80 SER HA 83 ILE MD1 4.40 (# 431:20 Unique 2.33, 4.13 A) &rst ixpk= 431, nxpk= 20, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 243, 244, 245, &end # # 0 AMB 20-2:432 83 ILE MD1 2.60 (# 432:20 Single Ambig) &rst ixpk= 432, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 600, 601, 234, igr2= 243, 244, 245, &end # # 0 AMB 20-2:433 83 ILE MD1 2.60 (# 433:20 Single Ambig) &rst ixpk= 433, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 596, 597, 598, 532, 533, 534, igr2= 243, 244, 245, &end # # 105 ILE HB 105 ILE HA 4.40 (# 436:20 Unique 3.04, 3.04 A) &rst ixpk= 436, nxpk= 20, iat= 594, 592, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 108 TYR HB- 105 ILE HA 6.00 (# 437:20 Unique 2.50, 3.19 A) &rst ixpk= 437, nxpk= 20, iat= -1, 592, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 635, 636, &end # # 108 TYR HB+ 105 ILE HA 3.50 (# 438:20 Unique 2.50, 3.19 A) &rst ixpk= 438, nxpk= 20, iat= -1, 592, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 635, 636, &end # # 107 ALA HN 104 VAL HA 4.40 (# 439:20 Unique 3.02, 3.10 A) &rst ixpk= 439, nxpk= 20, iat= 621, 576, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 20-2:440 105 ILE HA 4.40 (# 440:20 Single Ambig) &rst ixpk= 440, nxpk= 20, iat= -1, 592, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 631, 609, &end # # 0 AMB 20-2:441 104 VAL HA 6.00 (# 441:20 Single Ambig) &rst ixpk= 441, nxpk= 20, iat= -1, 576, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 631, 609, &end # # 86 TRP HZ3 104 VAL HA 6.00 (# 442:20 Unique 3.59, 3.69 A) &rst ixpk= 442, nxpk= 20, iat= 305, 576, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 108 TYR HD 83 ILE HA 4.40 (# 443:20 Unique 2.65, 4.29 A) &rst ixpk= 443, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 639, 648, &end # # 108 TYR HE 83 ILE HA 4.40 (# 444:20 Unique 2.98, 4.82 A) &rst ixpk= 444, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 641, 646, &end # # 0 AMB 20-2:445 83 ILE HA 4.40 (# 445:20 Single Ambig) &rst ixpk= 445, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 288, 249, &end # # 84 ARG HD- 96 THR HA 4.40 (# 446:20 Unique 2.40, 3.73 A) &rst ixpk= 446, nxpk= 20, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 259, 260, &end # # 102 ALA MB 101 PRO HA 6.00 (# 449:20 Unique 4.36, 4.99 A) &rst ixpk= 449, nxpk= 20, iat= -1, 548, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 556, 557, 558, &end # # 0 AMB 20-2:450 112 THR HA 6.00 (# 450:20 Single Ambig) &rst ixpk= 450, nxpk= 20, iat= -1, 692, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 684, 685, 686, 708, 709, &end # # 0 AMB 20-2:451 80 SER HB- 6.00 (# 451:20 Single Ambig) &rst ixpk= 451, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 214, 215, 216, 234, igr2= 203, 204, &end # # 0 AMB 20-2:452 0 AMB 20-1:452 4.40 (# 452:20 Double Ambig) &rst ixpk= 452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1= 214, 215, 216, 234, igr2= 203, 204, 203, 204, &end # # 81 ALA HN 80 SER HB- 4.40 (# 453:20 Unique 2.45, 3.39 A) &rst ixpk= 453, nxpk= 20, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 203, 204, &end # # 81 ALA HN 80 SER HB+ 4.40 (# 454:20 Unique 2.45, 3.39 A) &rst ixpk= 454, nxpk= 20, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 203, 204, &end # # 89 ARG HD+ 86 TRP HA 4.40 (# 455:20 Unique 2.65, 3.92 A) &rst ixpk= 455, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 356, 357, &end # # 89 ARG HN 86 TRP HA 6.00 (# 456:20 Unique 3.51, 3.61 A) &rst ixpk= 456, nxpk= 20, iat= 346, 290, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 87 ALA HN 86 TRP HA 4.40 (# 457:20 Unique 3.59, 3.61 A) &rst ixpk= 457, nxpk= 20, iat= 312, 290, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 20-2:458 86 TRP HA 6.00 (# 458:20 Single Ambig) &rst ixpk= 458, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 353, 354, 316, 317, 318, &end # # 75 ILE HG1+ 75 ILE HA 4.40 (# 459:20 Unique 2.31, 3.06 A) &rst ixpk= 459, nxpk= 20, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 122, 123, &end # # 78 GLU HB+ 75 ILE HA 6.00 (# 460:20 Unique 3.87, 5.43 A) &rst ixpk= 460, nxpk= 20, iat= -1, 114, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 171, 172, &end # # 75 ILE HN 75 ILE HA 4.40 (# 461:20 Unique 2.25, 2.91 A) &rst ixpk= 461, nxpk= 20, iat= 112, 114, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 84 ARG HN 80 SER HA 6.00 (# 462:20 Unique 3.81, 3.99 A) &rst ixpk= 462, nxpk= 20, iat= 249, 201, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 80 SER HN 80 SER HA 4.40 (# 463:20 Unique 2.78, 2.86 A) &rst ixpk= 463, nxpk= 20, iat= 199, 201, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 94 VAL MGX 84 ARG HA 6.00 (# 464:20 Unique 2.26, 3.60 A) &rst ixpk= 464, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 20-2:465 84 ARG HA 4.40 (# 465:20 Single Ambig) &rst ixpk= 465, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 5.75, r4= 6.25, igr1= 532, 533, 534, 529, 530, &end # # 0 AMB 20-2:466 84 ARG HA 4.40 (# 466:20 Single Ambig) &rst ixpk= 466, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 273, 230, &end # # 87 ALA HN 84 ARG HA 4.40 (# 467:20 Unique 3.40, 3.55 A) &rst ixpk= 467, nxpk= 20, iat= 312, 251, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 108 TYR HD 108 TYR HA 4.40 (# 468:20 Unique 2.75, 3.62 A) &rst ixpk= 468, nxpk= 20, iat= -1, 633, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 639, 648, &end # # 108 TYR HN 108 TYR HA 4.40 (# 469:20 Unique 2.83, 2.85 A) &rst ixpk= 469, nxpk= 20, iat= 631, 633, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 100 ILE HN 100 ILE HA 4.40 (# 470:20 Unique 2.89, 2.94 A) &rst ixpk= 470, nxpk= 20, iat= 519, 521, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 88 ARG HD+ 85 GLU HA 4.40 (# 471:20 Unique 2.71, 4.23 A) &rst ixpk= 471, nxpk= 20, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 332, 333, &end # # 88 ARG HD+ 88 ARG HA 4.40 (# 472:20 Unique 3.40, 4.56 A) &rst ixpk= 472, nxpk= 20, iat= -1, 324, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 332, 333, &end # # 0 AMB 20-2:473 0 AMB 20-1:473 2.60 (# 473:20 Double Ambig) &rst ixpk= 473, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32, igr1= 277, 278, 542, 543, 427, igr2= 275, 521, &end # # 88 ARG HB+ 85 GLU HA 2.60 (# 474:20 Unique 2.34, 3.07 A) &rst ixpk= 474, nxpk= 20, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 326, 327, &end # # 92 HIS HN 88 ARG HA 4.40 (# 475:20 Unique 3.71, 4.03 A) &rst ixpk= 475, nxpk= 20, iat= 391, 324, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 89 ARG HN 88 ARG HA 4.40 (# 476:20 Unique 3.56, 3.58 A) &rst ixpk= 476, nxpk= 20, iat= 346, 324, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 89 ARG HN 85 GLU HA 6.00 (# 477:20 Unique 3.75, 3.94 A) &rst ixpk= 477, nxpk= 20, iat= 346, 275, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:478 109 HIS HA 6.00 (# 478:20 Single Ambig) &rst ixpk= 478, nxpk= 20, iat= -1, 654, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 670, 723, &end # # 95 SER HN 95 SER HA 4.40 (# 479:20 Unique 2.80, 2.90 A) &rst ixpk= 479, nxpk= 20, iat= 439, 441, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 113 LEU HN 109 HIS HA 4.40 (# 480:20 Unique 3.51, 3.75 A) &rst ixpk= 480, nxpk= 20, iat= 704, 654, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 108 TYR HD 109 HIS HA 4.40 (# 481:20 Unique 3.36, 4.83 A) &rst ixpk= 481, nxpk= 20, iat= -1, 654, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 639, 648, &end # # 82 ALA MB 79 GLN HA 2.60 (# 482:20 Unique 2.24, 3.39 A) &rst ixpk= 482, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 224, 225, 226, &end # # 107 ALA HN 106 ASP HA 4.40 (# 483:20 Unique 3.62, 3.63 A) &rst ixpk= 483, nxpk= 20, iat= 621, 611, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 82 ALA HN 79 GLN HA 4.40 (# 484:20 Unique 2.93, 3.26 A) &rst ixpk= 484, nxpk= 20, iat= 220, 184, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 105 ILE MG2 106 ASP HA 4.40 (# 485:20 Unique 3.61, 4.67 A) &rst ixpk= 485, nxpk= 20, iat= -1, 611, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 596, 597, 598, &end # # 106 ASP HB+ 106 ASP HA 2.60 (# 486:20 Unique 2.44, 2.74 A) &rst ixpk= 486, nxpk= 20, iat= -1, 611, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 613, 614, &end # # 0 AMB 20-2:487 70 ARG HA 3.50 (# 487:20 Single Ambig) &rst ixpk= 487, nxpk= 20, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 47, 48, 78, 79, &end # # 102 ALA MB 103 ASP HA 4.40 (# 488:20 Unique 4.45, 5.03 A) &rst ixpk= 488, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 556, 557, 558, &end # # 71 GLY HN 70 ARG HA 4.40 (# 489:20 Unique 2.08, 2.82 A) &rst ixpk= 489, nxpk= 20, iat= 64, 42, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 107 ALA HN 103 ASP HA 6.00 (# 490:20 Unique 3.86, 4.04 A) &rst ixpk= 490, nxpk= 20, iat= 621, 564, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 106 ASP HN 103 ASP HA 4.40 (# 491:20 Unique 3.50, 3.70 A) &rst ixpk= 491, nxpk= 20, iat= 609, 564, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 99 ARG HN 99 ARG HA 4.40 (# 492:20 Unique 2.28, 2.88 A) &rst ixpk= 492, nxpk= 20, iat= 495, 497, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 99 ARG HG+ 99 ARG HA 2.60 (# 493:20 Unique 2.40, 2.80 A) &rst ixpk= 493, nxpk= 20, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 502, 503, &end # # 90 ASN HB- 87 ALA HA 4.40 (# 494:20 Unique 2.67, 3.76 A) &rst ixpk= 494, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 374, 375, &end # # 104 VAL MGX 87 ALA HA 6.00 (# 495:20 Unique 3.82, 5.69 A) &rst ixpk= 495, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 580, 581, 582, 584, 585, 586, &end # # 90 ASN HB+ 87 ALA HA 6.00 (# 496:20 Unique 2.67, 3.76 A) &rst ixpk= 496, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 374, 375, &end # # 92 HIS HB+ 87 ALA HA 6.00 (# 497:20 Unique 2.44, 3.36 A) &rst ixpk= 497, nxpk= 20, iat= -1, 314, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 395, 396, &end # # 86 TRP HZ3 87 ALA HA 4.40 (# 498:20 Unique 3.23, 3.63 A) &rst ixpk= 498, nxpk= 20, iat= 305, 314, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 88 ARG HN 87 ALA HA 4.40 (# 499:20 Unique 3.57, 3.59 A) &rst ixpk= 499, nxpk= 20, iat= 322, 314, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 98 GLY HN 97 ARG HA 3.50 (# 500:20 Unique 2.29, 3.03 A) &rst ixpk= 500, nxpk= 20, iat= 488, 466, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 84 ARG HD- 81 ALA HA 6.00 (# 501:20 Unique 2.21, 4.48 A) &rst ixpk= 501, nxpk= 20, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 259, 260, &end # # 82 ALA HN 81 ALA HA 4.40 (# 502:20 Unique 3.57, 3.60 A) &rst ixpk= 502, nxpk= 20, iat= 220, 212, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 84 ARG HN 81 ALA HA 4.40 (# 503:20 Unique 3.08, 3.46 A) &rst ixpk= 503, nxpk= 20, iat= 249, 212, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 20-2:504 82 ALA HA 4.40 (# 504:20 Single Ambig) &rst ixpk= 504, nxpk= 20, iat= -1, 222, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 288, 249, &end # # 0 AMB 20-2:505 107 ALA HA 4.40 (# 505:20 Single Ambig) &rst ixpk= 505, nxpk= 20, iat= -1, 623, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 631, 609, &end # # 90 ASN HN 87 ALA HA 4.40 (# 507:20 Unique 3.27, 3.47 A) &rst ixpk= 507, nxpk= 20, iat= 370, 314, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 91 GLY HN 90 ASN HA 4.40 (# 508:20 Unique 3.18, 3.30 A) &rst ixpk= 508, nxpk= 20, iat= 384, 372, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 20-2:509 90 ASN HA 4.40 (# 509:20 Single Ambig) &rst ixpk= 509, nxpk= 20, iat= -1, 372, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 379, 380, 379, 380, &end # # 0 AMB 20-2:510 111 ALA HA 6.00 (# 510:20 Single Ambig) &rst ixpk= 510, nxpk= 20, iat= -1, 682, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 723, 670, &end # # 114 GLU HB+ 111 ALA HA 4.40 (# 511:20 Unique 2.99, 4.94 A) &rst ixpk= 511, nxpk= 20, iat= -1, 682, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 727, 728, &end # # 72 ARG HB+ 74 ALA HA 6.00 (# 512:20 Unique 4.41, 6.24 A) &rst ixpk= 512, nxpk= 20, iat= -1, 104, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 75, 76, &end # # 92 HIS HN 91 GLY HA+ 4.40 (# 513:20 Unique 3.04, 3.30 A) &rst ixpk= 513, nxpk= 20, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 386, 387, &end # # 92 HIS HN 91 GLY HA- 4.40 (# 514:20 Unique 3.04, 3.30 A) &rst ixpk= 514, nxpk= 20, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 386, 387, &end # # 97 ARG HA 98 GLY HA+ 6.00 (# 516:20 Unique 4.29, 4.83 A) &rst ixpk= 516, nxpk= 20, iat= 466, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 490, 491, &end # # 0 AMB 20-2:517 0 AMB 20-1:517 4.40 (# 517:20 Double Ambig) &rst ixpk= 517, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1= 499, 500, 468, 469, igr2= 490, 491, 490, 491, &end # # 0 AMB 20-2:518 0 AMB 20-1:518 6.00 (# 518:20 Double Ambig) &rst ixpk= 518, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 471, 472, 502, 503, igr2= 490, 491, 490, 491, &end # # 84 ARG HG+ 84 ARG HD- 3.50 (# 519:20 Unique 2.30, 2.66 A) &rst ixpk= 519, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 256, 257, igr2= 259, 260, &end # # 84 ARG HB- 84 ARG HD- 2.60 (# 520:20 Unique 2.34, 3.15 A) &rst ixpk= 520, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 253, 254, igr2= 259, 260, &end # # 0 AMB 20-2:521 0 AMB 20-1:521 2.60 (# 521:20 Double Ambig) &rst ixpk= 521, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 147, 148, 253, 254, igr2= 153, 154, 332, 333, &end # # 84 ARG HE 84 ARG HD+ 4.40 (# 522:20 Unique 2.33, 2.81 A) &rst ixpk= 522, nxpk= 20, iat= 262, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 259, 260, &end # # 114 GLU HN 113 LEU HB+ 6.00 (# 523:20 Unique 2.43, 3.31 A) &rst ixpk= 523, nxpk= 20, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 708, 709, &end # # 114 GLU HN 113 LEU HB- 6.00 (# 524:20 Unique 2.43, 3.31 A) &rst ixpk= 524, nxpk= 20, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 708, 709, &end # # 84 ARG HG+ 84 ARG HD- 3.50 (# 526:20 Unique 2.30, 2.66 A) &rst ixpk= 526, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 256, 257, igr2= 259, 260, &end # # 84 ARG HE 84 ARG HD- 4.40 (# 527:20 Unique 2.33, 2.81 A) &rst ixpk= 527, nxpk= 20, iat= 262, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 259, 260, &end # # 76 ASP HN 76 ASP HB+ 4.40 (# 528:20 Unique 2.44, 2.83 A) &rst ixpk= 528, nxpk= 20, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 135, 136, &end # # 77 ARG HN 76 ASP HB+ 4.40 (# 529:20 Unique 2.12, 3.57 A) &rst ixpk= 529, nxpk= 20, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 135, 136, &end # # 0 AMB 20-2:530 0 AMB 20-1:530 6.00 (# 530:20 Double Ambig) &rst ixpk= 530, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 590, 574, igr2= 613, 614, 613, 614, &end # # 103 ASP HA 103 ASP HB- 2.60 (# 532:20 Unique 2.34, 2.72 A) &rst ixpk= 532, nxpk= 20, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 566, 567, &end # # 104 VAL HN 103 ASP HB+ 6.00 (# 533:20 Unique 2.60, 3.41 A) &rst ixpk= 533, nxpk= 20, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 566, 567, &end # # 104 VAL HN 103 ASP HB- 6.00 (# 534:20 Unique 2.60, 3.41 A) &rst ixpk= 534, nxpk= 20, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 566, 567, &end # # 75 ILE HN 75 ILE HB 3.50 (# 535:20 Unique 2.39, 2.67 A) &rst ixpk= 535, nxpk= 20, iat= 112, 116, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:536 75 ILE HB 4.40 (# 536:20 Single Ambig) &rst ixpk= 536, nxpk= 20, iat= -1, 116, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 131, 199, &end # # 87 ALA HA 90 ASN HB- 4.40 (# 537:20 Unique 2.67, 3.76 A) &rst ixpk= 537, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 374, 375, &end # # 90 ASN HA 90 ASN HB- 4.40 (# 538:20 Unique 2.33, 2.76 A) &rst ixpk= 538, nxpk= 20, iat= 372, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 374, 375, &end # # 93 ASN HD2+ 93 ASN HB+ 6.00 (# 539:20 Unique 2.26, 3.16 A) &rst ixpk= 539, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 418, 419, igr2= 413, 414, &end # # 93 ASN HD2+ 93 ASN HB- 6.00 (# 540:20 Unique 2.26, 3.16 A) &rst ixpk= 540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 418, 419, igr2= 413, 414, &end # # 94 VAL HN 93 ASN HB+ 6.00 (# 541:20 Unique 2.96, 4.18 A) &rst ixpk= 541, nxpk= 20, iat= 423, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 413, 414, &end # # 94 VAL HN 93 ASN HB- 6.00 (# 542:20 Unique 2.96, 4.18 A) &rst ixpk= 542, nxpk= 20, iat= 423, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 413, 414, &end # # 105 ILE HA 108 TYR HB+ 3.50 (# 543:20 Unique 2.50, 3.19 A) &rst ixpk= 543, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 635, 636, &end # # 105 ILE HA 108 TYR HB- 4.40 (# 544:20 Unique 2.50, 3.19 A) &rst ixpk= 544, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 635, 636, &end # # 83 ILE MG2 108 TYR HB+ 4.40 (# 545:20 Unique 2.34, 3.79 A) &rst ixpk= 545, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 236, 237, 238, igr2= 635, 636, &end # # 83 ILE MG2 108 TYR HB- 4.40 (# 546:20 Unique 2.34, 3.79 A) &rst ixpk= 546, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 236, 237, 238, igr2= 635, 636, &end # # 0 AMB 20-2:547 0 AMB 20-1:547 6.00 (# 547:20 Double Ambig) &rst ixpk= 547, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1= 596, 597, 598, 532, 533, 534, igr2= 635, 636, 635, 636, &end # # 0 AMB 20-2:548 108 TYR HB- 6.00 (# 548:20 Single Ambig) &rst ixpk= 548, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1= 580, 581, 582, 584, 585, 586, 596, 597, 598, igr2= 635, 636, &end # # 86 TRP HE3 108 TYR HB- 6.00 (# 549:20 Unique 2.80, 3.85 A) &rst ixpk= 549, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 635, 636, &end # # 105 ILE HA 105 ILE HB 4.40 (# 550:20 Unique 3.04, 3.04 A) &rst ixpk= 550, nxpk= 20, iat= 592, 594, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 83 ILE HG1+ 83 ILE HB 4.40 (# 551:20 Unique 2.46, 2.81 A) &rst ixpk= 551, nxpk= 20, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 240, 241, &end # # 83 ILE HA 83 ILE HB 4.40 (# 552:20 Unique 3.03, 3.04 A) &rst ixpk= 552, nxpk= 20, iat= 232, 234, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 80 SER HA 83 ILE HB 4.40 (# 553:20 Unique 2.53, 2.84 A) &rst ixpk= 553, nxpk= 20, iat= 201, 234, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 80 SER HB- 83 ILE HB 6.00 (# 554:20 Unique 4.35, 5.19 A) &rst ixpk= 554, nxpk= 20, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 203, 204, &end # # 0 AMB 20-2:555 0 AMB 20-1:555 4.40 (# 555:20 Double Ambig) &rst ixpk= 555, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 725, 706, igr2= 730, 731, 730, 731, &end # # 114 GLU HA 114 GLU HG- 4.40 (# 556:20 Unique 2.33, 3.11 A) &rst ixpk= 556, nxpk= 20, iat= 725, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 730, 731, &end # # 114 GLU HN 114 GLU HG+ 4.40 (# 557:20 Unique 2.33, 3.76 A) &rst ixpk= 557, nxpk= 20, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 730, 731, &end # # 114 GLU HN 114 GLU HG- 6.00 (# 558:20 Unique 2.33, 3.76 A) &rst ixpk= 558, nxpk= 20, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 730, 731, &end # # 83 ILE MD1 79 GLN HG- 6.00 (# 559:20 Unique 2.68, 6.29 A) &rst ixpk= 559, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 243, 244, 245, igr2= 189, 190, &end # # 83 ILE MD1 79 GLN HG+ 6.00 (# 560:20 Unique 2.68, 6.29 A) &rst ixpk= 560, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 243, 244, 245, igr2= 189, 190, &end # # 79 GLN HE2+ 79 GLN HG+ 6.00 (# 561:20 Unique 2.31, 3.31 A) &rst ixpk= 561, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 194, 195, igr2= 189, 190, &end # # 79 GLN HE2+ 79 GLN HG- 6.00 (# 562:20 Unique 2.31, 3.31 A) &rst ixpk= 562, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 194, 195, igr2= 189, 190, &end # # 79 GLN HN 79 GLN HG+ 4.40 (# 563:20 Unique 2.17, 3.01 A) &rst ixpk= 563, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 189, 190, &end # # 79 GLN HN 79 GLN HG- 4.40 (# 564:20 Unique 2.17, 3.01 A) &rst ixpk= 564, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 189, 190, &end # # 87 ALA MB 94 VAL HB 4.40 (# 565:20 Unique 2.41, 3.26 A) &rst ixpk= 565, nxpk= 20, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 316, 317, 318, &end # # 95 SER HN 94 VAL HB 6.00 (# 566:20 Unique 2.83, 3.98 A) &rst ixpk= 566, nxpk= 20, iat= 439, 427, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:567 0 AMB 20-1:567 4.40 (# 567:20 Double Ambig) &rst ixpk= 567, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 562, 552, igr2= 545, 546, 545, 546, &end # # 104 VAL HN 101 PRO HB+ 6.00 (# 568:20 Unique 2.51, 3.70 A) &rst ixpk= 568, nxpk= 20, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 545, 546, &end # # 104 VAL HN 101 PRO HB- 4.40 (# 569:20 Unique 2.51, 3.70 A) &rst ixpk= 569, nxpk= 20, iat= 574, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 545, 546, &end # # 0 AMB 20-2:570 101 PRO HB- 4.40 (# 570:20 Single Ambig) &rst ixpk= 570, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 562, 552, igr2= 545, 546, &end # # 101 PRO HA 101 PRO HB- 4.40 (# 571:20 Unique 2.28, 2.61 A) &rst ixpk= 571, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 545, 546, &end # # 101 PRO HD+ 101 PRO HB- 4.40 (# 572:20 Unique 2.80, 3.71 A) &rst ixpk= 572, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 539, 540, igr2= 545, 546, &end # # 101 PRO HD+ 101 PRO HB+ 6.00 (# 573:20 Unique 2.80, 3.71 A) &rst ixpk= 573, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 539, 540, igr2= 545, 546, &end # # 101 PRO HD- 101 PRO HB- 4.40 (# 574:20 Unique 2.80, 3.71 A) &rst ixpk= 574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 539, 540, igr2= 545, 546, &end # # 104 VAL MGY 101 PRO HB+ 8.00 (# 575:20 Unique 2.24, 5.73 A) &rst ixpk= 575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.10, r4=12.60, igr1= 580, 581, 582, 584, 585, 586, igr2= 545, 546, &end # # 104 VAL MGY 101 PRO HB- 3.50 (# 576:20 Unique 2.24, 5.73 A) &rst ixpk= 576, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 580, 581, 582, 584, 585, 586, igr2= 545, 546, &end # # 101 PRO HD- 101 PRO HB+ 6.00 (# 577:20 Unique 2.80, 3.71 A) &rst ixpk= 577, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 539, 540, igr2= 545, 546, &end # # 97 ARG HA 97 ARG HB- 4.40 (# 578:20 Unique 2.36, 2.68 A) &rst ixpk= 578, nxpk= 20, iat= 466, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 468, 469, &end # # 97 ARG HD+ 97 ARG HB+ 4.40 (# 579:20 Unique 2.43, 3.27 A) &rst ixpk= 579, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 474, 475, igr2= 468, 469, &end # # 97 ARG HD+ 97 ARG HB- 4.40 (# 580:20 Unique 2.43, 3.27 A) &rst ixpk= 580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 474, 475, igr2= 468, 469, &end # # 87 ALA MB 92 HIS HB+ 4.40 (# 582:20 Unique 2.37, 4.06 A) &rst ixpk= 582, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 316, 317, 318, igr2= 395, 396, &end # # 104 VAL MGY 92 HIS HB- 4.40 (# 583:20 Unique 2.56, 5.02 A) &rst ixpk= 583, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 580, 581, 582, 584, 585, 586, igr2= 395, 396, &end # # 104 VAL MGY 92 HIS HB+ 4.40 (# 584:20 Unique 2.56, 5.02 A) &rst ixpk= 584, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 580, 581, 582, 584, 585, 586, igr2= 395, 396, &end # # 92 HIS HA 92 HIS HB- 4.40 (# 585:20 Unique 2.45, 2.78 A) &rst ixpk= 585, nxpk= 20, iat= 393, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 395, 396, &end # # 87 ALA HA 92 HIS HB- 4.40 (# 586:20 Unique 2.44, 3.36 A) &rst ixpk= 586, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 395, 396, &end # # 87 ALA HA 92 HIS HB+ 6.00 (# 587:20 Unique 2.44, 3.36 A) &rst ixpk= 587, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 395, 396, &end # # 0 AMB 20-2:588 92 HIS HB- 4.40 (# 588:20 Single Ambig) &rst ixpk= 588, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 405, 379, 380, igr2= 395, 396, &end # # 0 AMB 20-2:589 0 AMB 20-1:589 6.00 (# 589:20 Double Ambig) &rst ixpk= 589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 405, 379, 380, igr2= 395, 396, 395, 396, &end # # 92 HIS HN 92 HIS HB- 4.40 (# 590:20 Unique 2.36, 2.95 A) &rst ixpk= 590, nxpk= 20, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 395, 396, &end # # 92 HIS HN 92 HIS HB+ 4.40 (# 591:20 Unique 2.36, 2.95 A) &rst ixpk= 591, nxpk= 20, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 395, 396, &end # # 104 VAL HA 104 VAL HB 3.50 (# 592:20 Unique 2.53, 2.93 A) &rst ixpk= 592, nxpk= 20, iat= 576, 578, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 101 PRO HD+ 104 VAL HB 4.40 (# 593:20 Unique 2.69, 4.13 A) &rst ixpk= 593, nxpk= 20, iat= -1, 578, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 539, 540, &end # # 100 ILE HN 99 ARG HB+ 4.40 (# 594:20 Unique 2.47, 3.51 A) &rst ixpk= 594, nxpk= 20, iat= 519, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 499, 500, &end # # 0 AMB 20-2:595 84 ARG HB- 4.40 (# 595:20 Single Ambig) &rst ixpk= 595, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.46, r4= 6.96, igr1= 532, 533, 534, 529, 530, igr2= 253, 254, &end # # 0 AMB 20-2:596 0 AMB 20-1:596 4.40 (# 596:20 Double Ambig) &rst ixpk= 596, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.25, r4= 7.75, igr1= 532, 533, 534, 529, 530, igr2= 253, 254, 253, 254, &end # # 84 ARG HG+ 84 ARG HB- 2.60 (# 597:20 Unique 2.27, 2.76 A) &rst ixpk= 597, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 256, 257, igr2= 253, 254, &end # # 84 ARG HN 84 ARG HB- 2.60 (# 598:20 Unique 2.27, 2.63 A) &rst ixpk= 598, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 253, 254, &end # # 0 AMB 20-2:600 0 AMB 20-1:600 4.40 (# 600:20 Double Ambig) &rst ixpk= 600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 752, 770, igr2= 742, 743, 742, 743, &end # # 0 AMB 20-2:601 115 HIS HB- 4.40 (# 601:20 Single Ambig) &rst ixpk= 601, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 752, 770, igr2= 742, 743, &end # # 83 ILE HA 86 TRP HB+ 3.50 (# 602:20 Unique 2.28, 3.02 A) &rst ixpk= 602, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 292, 293, &end # # 86 TRP HA 86 TRP HB+ 2.60 (# 603:20 Unique 2.40, 2.72 A) &rst ixpk= 603, nxpk= 20, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 292, 293, &end # # 108 TYR HD 86 TRP HB+ 4.40 (# 604:20 Unique 2.42, 4.95 A) &rst ixpk= 604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 639, 648, igr2= 292, 293, &end # # 108 TYR HD 86 TRP HB- 4.40 (# 605:20 Unique 2.42, 4.95 A) &rst ixpk= 605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 639, 648, igr2= 292, 293, &end # # 108 TYR HE 86 TRP HB+ 4.40 (# 606:20 Unique 2.53, 5.32 A) &rst ixpk= 606, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 641, 646, igr2= 292, 293, &end # # 108 TYR HE 86 TRP HB- 4.40 (# 607:20 Unique 2.53, 5.32 A) &rst ixpk= 607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 641, 646, igr2= 292, 293, &end # # 86 TRP HD1 86 TRP HB+ 6.00 (# 608:20 Unique 2.62, 3.23 A) &rst ixpk= 608, nxpk= 20, iat= 296, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 292, 293, &end # # 87 ALA HN 86 TRP HB+ 4.40 (# 609:20 Unique 2.52, 3.26 A) &rst ixpk= 609, nxpk= 20, iat= 312, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 292, 293, &end # # 87 ALA HN 86 TRP HB- 4.40 (# 610:20 Unique 2.52, 3.26 A) &rst ixpk= 610, nxpk= 20, iat= 312, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 292, 293, &end # # 109 HIS HD2 109 HIS HB+ 4.40 (# 611:20 Unique 2.59, 3.27 A) &rst ixpk= 611, nxpk= 20, iat= 666, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 656, 657, &end # # 0 AMB 20-2:612 0 AMB 20-1:612 6.00 (# 612:20 Double Ambig) &rst ixpk= 612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.89, r4=10.39, igr1= 708, 709, 674, 675, 676, igr2= 656, 657, 656, 657, &end # # 105 ILE HA 105 ILE HG1- 4.40 (# 613:20 Unique 2.50, 2.67 A) &rst ixpk= 613, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 600, 601, &end # # 105 ILE HA 105 ILE HG1+ 4.40 (# 614:20 Unique 2.50, 2.67 A) &rst ixpk= 614, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 600, 601, &end # # 105 ILE HN 105 ILE HG1+ 4.40 (# 615:20 Unique 2.42, 3.17 A) &rst ixpk= 615, nxpk= 20, iat= 590, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 600, 601, &end # # 83 ILE MD1 105 ILE HG1+ 4.40 (# 616:20 Unique 2.22, 3.60 A) &rst ixpk= 616, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 243, 244, 245, igr2= 600, 601, &end # # 104 VAL MGY 101 PRO HG- 3.50 (# 617:20 Unique 2.18, 5.27 A) &rst ixpk= 617, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 580, 581, 582, 584, 585, 586, igr2= 542, 543, &end # # 101 PRO HB+ 101 PRO HG- 2.60 (# 618:20 Unique 2.33, 2.61 A) &rst ixpk= 618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 545, 546, igr2= 542, 543, &end # # 101 PRO HD- 101 PRO HG- 4.40 (# 619:20 Unique 2.29, 2.60 A) &rst ixpk= 619, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 539, 540, igr2= 542, 543, &end # # 101 PRO HD+ 101 PRO HG- 2.60 (# 620:20 Unique 2.29, 2.60 A) &rst ixpk= 620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 539, 540, igr2= 542, 543, &end # # 101 PRO HA 101 PRO HG+ 6.00 (# 621:20 Unique 3.08, 3.69 A) &rst ixpk= 621, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 542, 543, &end # # 101 PRO HA 101 PRO HG- 4.40 (# 622:20 Unique 3.08, 3.69 A) &rst ixpk= 622, nxpk= 20, iat= 548, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 542, 543, &end # # 100 ILE HN 100 ILE HG1+ 6.00 (# 624:20 Unique 2.24, 3.07 A) &rst ixpk= 624, nxpk= 20, iat= 519, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 529, 530, &end # # 0 AMB 20-2:625 100 ILE HG1- 2.60 (# 625:20 Single Ambig) &rst ixpk= 625, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 521, 539, 540, igr2= 529, 530, &end # # 89 ARG HD+ 89 ARG HG- 2.60 (# 626:20 Unique 2.39, 2.73 A) &rst ixpk= 626, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 356, 357, igr2= 353, 354, &end # # 89 ARG HN 89 ARG HG- 6.00 (# 627:20 Unique 2.41, 3.21 A) &rst ixpk= 627, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 353, 354, &end # # 89 ARG HN 0 AMB 20-1:628 4.40 (# 628:20 Single Ambig) &rst ixpk= 628, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr2= 353, 354, 329, 330, &end # # 83 ILE MD1 83 ILE HG1+ 3.50 (# 631:20 Unique 2.36, 2.65 A) &rst ixpk= 631, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 243, 244, 245, igr2= 240, 241, &end # # 83 ILE MD1 83 ILE HG1- 2.60 (# 632:20 Unique 2.36, 2.65 A) &rst ixpk= 632, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 243, 244, 245, igr2= 240, 241, &end # # 83 ILE HA 83 ILE HG1- 4.40 (# 634:20 Unique 2.41, 2.69 A) &rst ixpk= 634, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 240, 241, &end # # 83 ILE HA 83 ILE HG1+ 4.40 (# 635:20 Unique 2.41, 2.69 A) &rst ixpk= 635, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 240, 241, &end # # 83 ILE HN 83 ILE HG1+ 6.00 (# 636:20 Unique 2.20, 2.97 A) &rst ixpk= 636, nxpk= 20, iat= 230, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 240, 241, &end # # 0 AMB 20-2:637 75 ILE HG1- 6.00 (# 637:20 Single Ambig) &rst ixpk= 637, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 112, 102, igr2= 122, 123, &end # # 0 AMB 20-2:638 0 AMB 20-1:638 4.40 (# 638:20 Double Ambig) &rst ixpk= 638, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 112, 102, igr2= 122, 123, 122, 123, &end # # 0 AMB 20-2:639 104 VAL MGY 6.00 (# 639:20 Single Ambig) &rst ixpk= 639, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 562, 552, igr2= 580, 581, 582, 584, 585, 586, &end # # 87 ALA MB 104 VAL MGY 4.40 (# 640:20 Unique 2.38, 4.54 A) &rst ixpk= 640, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.12, r4= 7.62, igr1= 316, 317, 318, igr2= 580, 581, 582, 584, 585, 586, &end # # 84 ARG HA 94 VAL MGY 6.00 (# 641:20 Unique 2.26, 3.60 A) &rst ixpk= 641, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 429, 430, 431, 433, 434, 435, &end # # 94 VAL HN 94 VAL MGY 4.40 (# 642:20 Unique 2.62, 4.19 A) &rst ixpk= 642, nxpk= 20, iat= 423, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr2= 429, 430, 431, 433, 434, 435, &end # # 95 SER HN 94 VAL MGY 4.40 (# 643:20 Unique 2.31, 3.98 A) &rst ixpk= 643, nxpk= 20, iat= 439, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr2= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 20-2:644 104 VAL MGX 4.40 (# 644:20 Single Ambig) &rst ixpk= 644, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 395, 396, 566, 567, 635, 636, igr2= 580, 581, 582, 584, 585, 586, &end # # 92 HIS HB+ 104 VAL MGX 6.00 (# 645:20 Unique 2.56, 5.02 A) &rst ixpk= 645, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 395, 396, igr2= 580, 581, 582, 584, 585, 586, &end # # 101 PRO HD+ 104 VAL MGX 4.40 (# 646:20 Unique 2.43, 4.97 A) &rst ixpk= 646, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 539, 540, igr2= 580, 581, 582, 584, 585, 586, &end # # 108 TYR HD 112 THR MG2 6.00 (# 647:20 Unique 3.67, 5.11 A) &rst ixpk= 647, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 639, 648, igr2= 696, 697, 698, &end # # 86 TRP HH2 111 ALA MB 4.40 (# 649:20 Unique 3.54, 4.78 A) &rst ixpk= 649, nxpk= 20, iat= 303, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 684, 685, 686, &end # # 92 HIS HD2 87 ALA MB 8.00 (# 650:20 Unique 3.47, 4.80 A) &rst ixpk= 650, nxpk= 20, iat= 405, -1, r1= 1.30, r2= 1.80, r3= 9.61, r4=10.11, igr2= 316, 317, 318, &end # # 108 TYR HE 82 ALA MB 4.40 (# 651:20 Unique 3.17, 5.55 A) &rst ixpk= 651, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 641, 646, igr2= 224, 225, 226, &end # # 0 AMB 20-2:652 100 ILE MG2 4.40 (# 652:20 Single Ambig) &rst ixpk= 652, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 519, 552, 562, igr2= 525, 526, 527, &end # # 83 ILE MG2 100 ILE MG2 2.60 (# 653:20 Unique 2.32, 3.86 A) &rst ixpk= 653, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 236, 237, 238, igr2= 525, 526, 527, &end # # 0 AMB 20-2:654 75 ILE MG2 6.00 (# 654:20 Single Ambig) &rst ixpk= 654, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 171, 172, 186, 187, igr2= 118, 119, 120, &end # # 0 AMB 20-2:655 75 ILE MG2 4.40 (# 655:20 Single Ambig) &rst ixpk= 655, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 203, 204, 201, igr2= 118, 119, 120, &end # # 0 AMB 20-2:656 75 ILE MG2 4.40 (# 656:20 Single Ambig) &rst ixpk= 656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 112, 102, igr2= 118, 119, 120, &end # # 86 TRP HE3 83 ILE MG2 6.00 (# 657:20 Unique 2.99, 4.16 A) &rst ixpk= 657, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 236, 237, 238, &end # # 108 TYR HD 83 ILE MG2 4.40 (# 658:20 Unique 3.31, 5.20 A) &rst ixpk= 658, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 639, 648, igr2= 236, 237, 238, &end # # 84 ARG HA 83 ILE MG2 4.40 (# 659:20 Unique 3.65, 4.80 A) &rst ixpk= 659, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 236, 237, 238, &end # # 108 TYR HB+ 83 ILE MG2 4.40 (# 660:20 Unique 2.34, 3.79 A) &rst ixpk= 660, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 635, 636, igr2= 236, 237, 238, &end # # 83 ILE HG1+ 83 ILE MG2 3.50 (# 662:20 Unique 2.41, 3.50 A) &rst ixpk= 662, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 240, 241, igr2= 236, 237, 238, &end # # 108 TYR HD 83 ILE MD1 4.40 (# 664:20 Unique 3.06, 5.07 A) &rst ixpk= 664, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 639, 648, igr2= 243, 244, 245, &end # # 83 ILE MG2 83 ILE HA 2.60 (# 665:20 Unique 2.54, 3.22 A) &rst ixpk= 665, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 236, 237, 238, &end # # 83 ILE HG1+ 83 ILE HA 3.50 (# 666:20 Unique 2.41, 2.69 A) &rst ixpk= 666, nxpk= 20, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 240, 241, &end # # 97 ARG HG+ 96 THR HB 6.00 (# 668:20 Unique 2.81, 5.29 A) &rst ixpk= 668, nxpk= 20, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 471, 472, &end # # 97 ARG HN 96 THR HB 6.00 (# 670:20 Unique 3.14, 3.87 A) &rst ixpk= 670, nxpk= 20, iat= 464, 454, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 96 THR HN 96 THR HB 6.00 (# 671:20 Unique 3.59, 3.64 A) &rst ixpk= 671, nxpk= 20, iat= 450, 454, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 83 ILE MG2 105 ILE HA 3.50 (# 672:20 Unique 2.49, 3.48 A) &rst ixpk= 672, nxpk= 20, iat= -1, 592, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 236, 237, 238, &end # # 83 ILE MD1 80 SER HB+ 6.00 (# 673:20 Unique 4.25, 6.48 A) &rst ixpk= 673, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 243, 244, 245, igr2= 203, 204, &end # # 83 ILE MD1 80 SER HB- 6.00 (# 674:20 Unique 4.25, 6.48 A) &rst ixpk= 674, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 243, 244, 245, igr2= 203, 204, &end # # 83 ILE MD1 80 SER HA 4.40 (# 677:20 Unique 2.33, 4.13 A) &rst ixpk= 677, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 243, 244, 245, &end # # 85 GLU HB+ 86 TRP HA 6.00 (# 678:20 Unique 4.24, 5.01 A) &rst ixpk= 678, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 277, 278, &end # # 0 AMB 20-2:679 86 TRP HA 6.00 (# 679:20 Single Ambig) &rst ixpk= 679, nxpk= 20, iat= -1, 290, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 280, 281, 374, 375, &end # # 86 TRP HD1 86 TRP HA 6.00 (# 680:20 Unique 3.08, 3.19 A) &rst ixpk= 680, nxpk= 20, iat= 296, 290, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 80 SER HB- 80 SER HA 2.60 (# 681:20 Unique 2.30, 2.65 A) &rst ixpk= 681, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 203, 204, &end # # 100 ILE HG1- 80 SER HA 6.00 (# 682:20 Unique 3.50, 4.94 A) &rst ixpk= 682, nxpk= 20, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 529, 530, &end # # 83 ILE MG2 84 ARG HA 4.40 (# 683:20 Unique 3.65, 4.80 A) &rst ixpk= 683, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 236, 237, 238, &end # # 88 ARG HN 84 ARG HA 6.00 (# 685:20 Unique 3.82, 3.96 A) &rst ixpk= 685, nxpk= 20, iat= 322, 251, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 100 ILE HG1+ 100 ILE HA 2.60 (# 686:20 Unique 2.33, 2.70 A) &rst ixpk= 686, nxpk= 20, iat= -1, 521, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 529, 530, &end # # 90 ASN HN 88 ARG HA 6.00 (# 687:20 Unique 4.23, 4.34 A) &rst ixpk= 687, nxpk= 20, iat= 370, 324, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 91 GLY HN 88 ARG HA 6.00 (# 688:20 Unique 3.40, 3.56 A) &rst ixpk= 688, nxpk= 20, iat= 384, 324, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 87 ALA HN 85 GLU HA 6.00 (# 689:20 Unique 4.42, 4.55 A) &rst ixpk= 689, nxpk= 20, iat= 312, 275, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:690 88 ARG HA 6.00 (# 690:20 Single Ambig) &rst ixpk= 690, nxpk= 20, iat= -1, 324, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 411, 393, &end # # 88 ARG HG+ 88 ARG HA 2.60 (# 691:20 Unique 2.44, 2.81 A) &rst ixpk= 691, nxpk= 20, iat= -1, 324, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 329, 330, &end # # 88 ARG HB+ 88 ARG HA 2.60 (# 692:20 Unique 2.47, 2.78 A) &rst ixpk= 692, nxpk= 20, iat= -1, 324, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 326, 327, &end # # 88 ARG HN 88 ARG HA 3.50 (# 693:20 Unique 2.83, 2.86 A) &rst ixpk= 693, nxpk= 20, iat= 322, 324, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 GLU HB+ 78 GLU HA 2.60 (# 694:20 Unique 2.40, 2.77 A) &rst ixpk= 694, nxpk= 20, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 171, 172, &end # # 0 AMB 20-2:695 78 GLU HA 3.50 (# 695:20 Single Ambig) &rst ixpk= 695, nxpk= 20, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 174, 175, 189, 190, &end # # 81 ALA MB 78 GLU HA 6.00 (# 696:20 Unique 2.29, 4.33 A) &rst ixpk= 696, nxpk= 20, iat= -1, 169, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 214, 215, 216, &end # # 0 AMB 20-2:697 79 GLN HA 6.00 (# 697:20 Single Ambig) &rst ixpk= 697, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 230, 210, &end # # 89 ARG HD+ 89 ARG HA 4.40 (# 698:20 Unique 2.43, 4.49 A) &rst ixpk= 698, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 356, 357, &end # # 90 ASN HN 89 ARG HA 4.40 (# 699:20 Unique 3.43, 3.52 A) &rst ixpk= 699, nxpk= 20, iat= 370, 348, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 91 GLY HN 89 ARG HA 6.00 (# 700:20 Unique 3.61, 3.94 A) &rst ixpk= 700, nxpk= 20, iat= 384, 348, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 88 ARG HN 89 ARG HA 6.00 (# 701:20 Unique 5.33, 5.49 A) &rst ixpk= 701, nxpk= 20, iat= 322, 348, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 110 ALA HN 106 ASP HA 6.00 (# 704:20 Unique 3.94, 3.98 A) &rst ixpk= 704, nxpk= 20, iat= 670, 611, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 105 ILE HB 106 ASP HA 6.00 (# 705:20 Unique 4.61, 4.69 A) &rst ixpk= 705, nxpk= 20, iat= 594, 611, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 103 ASP HB+ 103 ASP HA 2.60 (# 706:20 Unique 2.34, 2.72 A) &rst ixpk= 706, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 566, 567, &end # # 0 AMB 20-2:707 99 ARG HA 6.00 (# 707:20 Single Ambig) &rst ixpk= 707, nxpk= 20, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 529, 530, 532, 533, 534, &end # # 0 AMB 20-2:708 102 ALA HA 6.00 (# 708:20 Single Ambig) &rst ixpk= 708, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 548, 564, 611, &end # # 106 ASP HN 102 ALA HA 6.00 (# 709:20 Unique 3.68, 3.79 A) &rst ixpk= 709, nxpk= 20, iat= 609, 554, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 92 HIS HN 87 ALA HA 6.00 (# 710:20 Unique 3.08, 3.45 A) &rst ixpk= 710, nxpk= 20, iat= 391, 314, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 89 ARG HN 87 ALA HA 6.00 (# 711:20 Unique 4.34, 4.58 A) &rst ixpk= 711, nxpk= 20, iat= 346, 314, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 85 GLU HG+ 82 ALA HA 6.00 (# 712:20 Unique 4.01, 5.23 A) &rst ixpk= 712, nxpk= 20, iat= -1, 222, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 280, 281, &end # # 0 AMB 20-2:713 110 ALA HA 4.40 (# 713:20 Single Ambig) &rst ixpk= 713, nxpk= 20, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 713, 714, 715, 717, 718, 719, 713, 714, 715, 717, 718, 719, &end # # 113 LEU HB+ 110 ALA HA 3.50 (# 714:20 Unique 2.36, 4.04 A) &rst ixpk= 714, nxpk= 20, iat= -1, 672, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 708, 709, &end # # 111 ALA HN 110 ALA HA 4.40 (# 715:20 Unique 3.59, 3.62 A) &rst ixpk= 715, nxpk= 20, iat= 680, 672, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 113 LEU HN 110 ALA HA 6.00 (# 716:20 Unique 3.22, 3.72 A) &rst ixpk= 716, nxpk= 20, iat= 704, 672, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 78 GLU HB+ 76 ASP HA 8.00 (# 717:20 Unique 3.68, 6.44 A) &rst ixpk= 717, nxpk= 20, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 8.98, r4= 9.48, igr1= 171, 172, &end # # 101 PRO HB+ 101 PRO HD+ 6.00 (# 719:20 Unique 2.80, 3.71 A) &rst ixpk= 719, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 545, 546, igr2= 539, 540, &end # # 101 PRO HB+ 101 PRO HD- 6.00 (# 720:20 Unique 2.80, 3.71 A) &rst ixpk= 720, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 545, 546, igr2= 539, 540, &end # # 72 ARG HA 72 ARG HD+ 4.40 (# 723:20 Unique 2.19, 4.30 A) &rst ixpk= 723, nxpk= 20, iat= 73, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 81, 82, &end # # 0 AMB 20-2:725 0 AMB 20-1:725 6.00 (# 725:20 Double Ambig) &rst ixpk= 725, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 114, 145, igr2= 135, 136, 135, 136, &end # # 0 AMB 20-2:726 76 ASP HB- 6.00 (# 726:20 Single Ambig) &rst ixpk= 726, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 114, 145, igr2= 135, 136, &end # # 107 ALA MB 106 ASP HB+ 6.00 (# 727:20 Unique 4.32, 5.84 A) &rst ixpk= 727, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 625, 626, 627, igr2= 613, 614, &end # # 0 AMB 20-2:728 0 AMB 20-1:728 6.00 (# 728:20 Double Ambig) &rst ixpk= 728, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1= 556, 557, 558, 674, 675, 676, igr2= 613, 614, 613, 614, &end # # 0 AMB 20-2:729 0 AMB 20-1:729 6.00 (# 729:20 Double Ambig) &rst ixpk= 729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.19, r4=10.69, igr1= 596, 597, 598, 603, 604, 605, igr2= 613, 614, 613, 614, &end # # 87 ALA HA 90 ASN HB+ 6.00 (# 730:20 Unique 2.67, 3.76 A) &rst ixpk= 730, nxpk= 20, iat= 314, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 374, 375, &end # # 0 AMB 20-2:734 0 AMB 20-1:734 4.40 (# 734:20 Double Ambig) &rst ixpk= 734, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1= 379, 380, 379, 380, igr2= 350, 351, 350, 351, &end # # 85 GLU HN 84 ARG HB- 4.40 (# 735:20 Unique 2.34, 3.14 A) &rst ixpk= 735, nxpk= 20, iat= 273, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 253, 254, &end # # 105 ILE HB 105 ILE HG1+ 4.40 (# 739:20 Unique 2.71, 2.88 A) &rst ixpk= 739, nxpk= 20, iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 600, 601, &end # # 0 AMB 20-2:740 0 AMB 20-1:740 4.40 (# 740:20 Double Ambig) &rst ixpk= 740, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 521, 539, 540, igr2= 529, 530, 529, 530, &end # # 88 ARG HB+ 88 ARG HG- 2.60 (# 744:20 Unique 2.28, 2.76 A) &rst ixpk= 744, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 326, 327, igr2= 329, 330, &end # # 0 AMB 20-2:745 0 AMB 20-1:745 2.60 (# 745:20 Double Ambig) &rst ixpk= 745, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 326, 327, 326, 327, igr2= 329, 330, 353, 354, &end # # 88 ARG HN 88 ARG HG- 4.40 (# 746:20 Unique 2.45, 4.27 A) &rst ixpk= 746, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 329, 330, &end # # 88 ARG HN 88 ARG HG+ 4.40 (# 747:20 Unique 2.45, 4.27 A) &rst ixpk= 747, nxpk= 20, iat= 322, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 329, 330, &end # # 88 ARG HD+ 88 ARG HG- 2.60 (# 749:20 Unique 2.34, 2.68 A) &rst ixpk= 749, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 332, 333, igr2= 329, 330, &end # # 75 ILE HA 75 ILE HG1- 6.00 (# 750:20 Unique 2.31, 3.06 A) &rst ixpk= 750, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 122, 123, &end # # 75 ILE HA 75 ILE HG1+ 6.00 (# 751:20 Unique 2.31, 3.06 A) &rst ixpk= 751, nxpk= 20, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 122, 123, &end # # 75 ILE HB 75 ILE HG1+ 4.40 (# 752:20 Unique 2.39, 2.66 A) &rst ixpk= 752, nxpk= 20, iat= 116, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 122, 123, &end # # 101 PRO HG+ 104 VAL MGY 2.60 (# 753:20 Unique 2.18, 5.27 A) &rst ixpk= 753, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 542, 543, igr2= 580, 581, 582, 584, 585, 586, &end # # 101 PRO HB+ 104 VAL MGY 4.40 (# 754:20 Unique 2.24, 5.73 A) &rst ixpk= 754, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 545, 546, igr2= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 20-2:755 104 VAL MGY 4.40 (# 755:20 Single Ambig) &rst ixpk= 755, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr1= 395, 396, 566, 567, igr2= 580, 581, 582, 584, 585, 586, &end # # 96 THR HN 96 THR MG2 6.00 (# 756:20 Unique 2.38, 3.37 A) &rst ixpk= 756, nxpk= 20, iat= 450, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 456, 457, 458, &end # # 95 SER HA 96 THR MG2 6.00 (# 757:20 Unique 3.68, 4.94 A) &rst ixpk= 757, nxpk= 20, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 456, 457, 458, &end # # 86 TRP HH2 104 VAL MGX 6.00 (# 758:20 Unique 4.32, 6.41 A) &rst ixpk= 758, nxpk= 20, iat= 303, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 20-2:759 104 VAL MGX 3.50 (# 759:20 Single Ambig) &rst ixpk= 759, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 574, 590, igr2= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 20-2:760 104 VAL MGX 6.00 (# 760:20 Single Ambig) &rst ixpk= 760, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 631, 609, igr2= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 20-2:761 94 VAL MGX 6.00 (# 761:20 Single Ambig) &rst ixpk= 761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 411, 393, igr2= 429, 430, 431, 433, 434, 435, &end # # 95 SER HN 94 VAL MGX 6.00 (# 762:20 Unique 2.31, 3.98 A) &rst ixpk= 762, nxpk= 20, iat= 439, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 429, 430, 431, 433, 434, 435, &end # # 112 THR HA 112 THR MG2 2.60 (# 763:20 Unique 2.44, 3.09 A) &rst ixpk= 763, nxpk= 20, iat= 692, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 696, 697, 698, &end # # 0 AMB 20-2:766 111 ALA MB 4.40 (# 766:20 Single Ambig) &rst ixpk= 766, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 670, 723, igr2= 684, 685, 686, &end # # 106 ASP HN 102 ALA MB 6.00 (# 767:20 Unique 4.38, 5.21 A) &rst ixpk= 767, nxpk= 20, iat= 609, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 556, 557, 558, &end # # 83 ILE MG2 87 ALA MB 4.40 (# 768:20 Unique 3.52, 5.23 A) &rst ixpk= 768, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 236, 237, 238, igr2= 316, 317, 318, &end # # 106 ASP HB+ 107 ALA MB 4.40 (# 769:20 Unique 4.32, 5.84 A) &rst ixpk= 769, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 613, 614, igr2= 625, 626, 627, &end # # 104 VAL HB 107 ALA MB 4.40 (# 770:20 Unique 4.61, 5.68 A) &rst ixpk= 770, nxpk= 20, iat= 578, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 625, 626, 627, &end # # 108 TYR HA 107 ALA MB 6.00 (# 771:20 Unique 4.45, 5.02 A) &rst ixpk= 771, nxpk= 20, iat= 633, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 625, 626, 627, &end # # 104 VAL MGY 107 ALA MB 4.40 (# 772:20 Unique 3.06, 5.41 A) &rst ixpk= 772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.12, r4= 7.62, igr1= 580, 581, 582, 584, 585, 586, igr2= 625, 626, 627, &end # # 92 HIS HE1 107 ALA MB 6.00 (# 773:20 Unique 3.62, 6.07 A) &rst ixpk= 773, nxpk= 20, iat= 401, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 625, 626, 627, &end # # 111 ALA HN 107 ALA MB 6.00 (# 774:20 Unique 5.01, 5.84 A) &rst ixpk= 774, nxpk= 20, iat= 680, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 625, 626, 627, &end # # 0 AMB 20-2:775 83 ILE MG2 6.00 (# 775:20 Single Ambig) &rst ixpk= 775, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 292, 293, 576, 314, igr2= 236, 237, 238, &end # # 0 AMB 20-2:776 83 ILE MG2 6.00 (# 776:20 Single Ambig) &rst ixpk= 776, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1= 201, 203, 204, igr2= 236, 237, 238, &end # # 0 AMB 20-2:777 100 ILE MG2 6.00 (# 777:20 Single Ambig) &rst ixpk= 777, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 554, 201, 203, 204, igr2= 525, 526, 527, &end # # 102 ALA HA 105 ILE MG2 4.40 (# 778:20 Unique 4.01, 4.53 A) &rst ixpk= 778, nxpk= 20, iat= 554, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 596, 597, 598, &end # # 109 HIS HB+ 105 ILE MG2 6.00 (# 779:20 Unique 4.27, 6.02 A) &rst ixpk= 779, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 656, 657, igr2= 596, 597, 598, &end # # 0 AMB 20-2:780 105 ILE MG2 4.40 (# 780:20 Single Ambig) &rst ixpk= 780, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 590, 574, igr2= 596, 597, 598, &end # # 108 TYR HN 83 ILE MG2 6.00 (# 781:20 Unique 3.90, 5.04 A) &rst ixpk= 781, nxpk= 20, iat= 631, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 236, 237, 238, &end # # 87 ALA HN 83 ILE MG2 6.00 (# 782:20 Unique 4.23, 5.01 A) &rst ixpk= 782, nxpk= 20, iat= 312, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 236, 237, 238, &end # # 108 TYR HE 83 ILE MG2 6.00 (# 783:20 Unique 4.94, 6.60 A) &rst ixpk= 783, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 641, 646, igr2= 236, 237, 238, &end # # 108 TYR HD 105 ILE MG2 6.00 (# 784:20 Unique 3.48, 6.74 A) &rst ixpk= 784, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 639, 648, igr2= 596, 597, 598, &end # # 83 ILE HB 100 ILE MD1 3.50 (# 785:20 Unique 2.41, 3.13 A) &rst ixpk= 785, nxpk= 20, iat= 234, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 532, 533, 534, &end # # 108 TYR HE 83 ILE MD1 6.00 (# 786:20 Unique 3.26, 5.57 A) &rst ixpk= 786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 641, 646, igr2= 243, 244, 245, &end # # 0 AMB 20-2:787 83 ILE MD1 4.40 (# 787:20 Single Ambig) &rst ixpk= 787, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 230, 210, igr2= 243, 244, 245, &end # # 83 ILE HA 83 ILE MD1 6.00 (# 788:20 Unique 4.39, 4.65 A) &rst ixpk= 788, nxpk= 20, iat= 232, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 243, 244, 245, &end # # 105 ILE HA 83 ILE MD1 6.00 (# 789:20 Unique 2.36, 3.76 A) &rst ixpk= 789, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 243, 244, 245, &end # # 79 GLN HG- 83 ILE MD1 8.00 (# 790:20 Unique 2.68, 6.29 A) &rst ixpk= 790, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.78, r4=11.28, igr1= 189, 190, igr2= 243, 244, 245, &end # # 108 TYR HD 108 TYR HE 3.50 (# 791:20 Unique 2.48, 3.74 A) &rst ixpk= 791, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 639, 648, igr2= 641, 646, &end # # 86 TRP HB- 108 TYR HE 6.00 (# 792:20 Unique 2.53, 5.32 A) &rst ixpk= 792, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 292, 293, igr2= 641, 646, &end # # 86 TRP HB+ 108 TYR HE 6.00 (# 793:20 Unique 2.53, 5.32 A) &rst ixpk= 793, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 292, 293, igr2= 641, 646, &end # # 112 THR MG2 108 TYR HE 6.00 (# 795:20 Unique 3.17, 4.51 A) &rst ixpk= 795, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 696, 697, 698, igr2= 641, 646, &end # # 86 TRP HH2 86 TRP HZ2 3.50 (# 796:20 Unique 2.48, 2.49 A) &rst ixpk= 796, nxpk= 20, iat= 303, 301, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 TRP HE1 86 TRP HZ2 4.40 (# 797:20 Unique 2.88, 2.89 A) &rst ixpk= 797, nxpk= 20, iat= 298, 301, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 111 ALA MB 86 TRP HZ2 4.40 (# 798:20 Unique 2.26, 2.96 A) &rst ixpk= 798, nxpk= 20, iat= -1, 301, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 684, 685, 686, &end # # 77 ARG HB+ 76 ASP HA 6.00 (# 800:20 Unique 4.17, 5.60 A) &rst ixpk= 800, nxpk= 20, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 147, 148, &end # # 75 ILE MG2 76 ASP HA 6.00 (# 801:20 Unique 3.71, 5.02 A) &rst ixpk= 801, nxpk= 20, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 118, 119, 120, &end # # 66 SER HB+ 66 SER HA 4.40 (# 802:20 Unique 2.38, 2.70 A) &rst ixpk= 802, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 8, 9, &end # # 94 VAL HA 95 SER HB- 4.40 (# 805:20 Unique 4.42, 4.87 A) &rst ixpk= 805, nxpk= 20, iat= 425, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 443, 444, &end # # 0 AMB 20-2:807 77 ARG HA 3.50 (# 807:20 Single Ambig) &rst ixpk= 807, nxpk= 20, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 143, 167, &end # # 79 GLN HG- 77 ARG HA 6.00 (# 808:20 Unique 3.70, 5.96 A) &rst ixpk= 808, nxpk= 20, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 189, 190, &end # # 0 AMB 20-2:814 0 AMB 20-1:814 6.00 (# 814:20 Double Ambig) &rst ixpk= 814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 143, 167, igr2= 150, 151, 150, 151, &end # # 0 AMB 20-2:815 0 AMB 20-1:815 2.60 (# 815:20 Double Ambig) &rst ixpk= 815, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 145, 324, igr2= 150, 151, 329, 330, &end # # 0 AMB 20-2:816 0 AMB 20-1:816 2.60 (# 816:20 Double Ambig) &rst ixpk= 816, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 332, 333, 153, 154, igr2= 329, 330, 150, 151, &end # # 78 GLU HN 78 GLU HA 3.50 (# 817:20 Unique 2.63, 2.82 A) &rst ixpk= 817, nxpk= 20, iat= 167, 169, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 20-2:818 0 AMB 20-1:818 3.50 (# 818:20 Double Ambig) &rst ixpk= 818, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 131, 199, igr2= 171, 172, 171, 172, &end # # 0 AMB 20-2:819 0 AMB 20-1:819 4.40 (# 819:20 Double Ambig) &rst ixpk= 819, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 214, 215, 216, 224, 225, 226, igr2= 171, 172, 277, 278, 171, 172, &end # # 75 ILE MG2 78 GLU HB+ 4.40 (# 820:20 Unique 2.25, 4.38 A) &rst ixpk= 820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 118, 119, 120, igr2= 171, 172, &end # # 79 GLN HN 79 GLN HB+ 2.60 (# 822:20 Unique 2.36, 3.03 A) &rst ixpk= 822, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 186, 187, &end # # 80 SER HN 79 GLN HB+ 3.50 (# 823:20 Unique 2.60, 3.56 A) &rst ixpk= 823, nxpk= 20, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 186, 187, &end # # 79 GLN HG+ 79 GLN HB+ 2.60 (# 825:20 Unique 2.36, 2.72 A) &rst ixpk= 825, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 189, 190, igr2= 186, 187, &end # # 79 GLN HG- 79 GLN HB+ 2.60 (# 826:20 Unique 2.36, 2.72 A) &rst ixpk= 826, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 189, 190, igr2= 186, 187, &end # # 81 ALA HA 81 ALA MB 2.60 (# 827:20 Unique 2.43, 2.66 A) &rst ixpk= 827, nxpk= 20, iat= 212, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr2= 214, 215, 216, &end # # 107 ALA MB 107 ALA HA 2.60 (# 828:20 Unique 2.44, 2.67 A) &rst ixpk= 828, nxpk= 20, iat= -1, 623, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 625, 626, 627, &end # # 117 HIS HB- 114 GLU HB+ 3.50 (# 829:20 Unique 2.42, 4.61 A) &rst ixpk= 829, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 778, 779, igr2= 727, 728, &end # # 117 HIS HB+ 114 GLU HB+ 4.40 (# 831:20 Unique 2.42, 4.61 A) &rst ixpk= 831, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 778, 779, igr2= 727, 728, &end # # 97 ARG HN 97 ARG HG+ 6.00 (# 833:20 Unique 2.33, 3.71 A) &rst ixpk= 833, nxpk= 20, iat= 464, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 471, 472, &end # # 0 AMB 20-2:834 0 AMB 20-1:834 2.60 (# 834:20 Double Ambig) &rst ixpk= 834, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.68, r4= 4.18, igr1= 273, 210, igr2= 277, 278, 171, 172, &end # # 0 AMB 20-2:835 0 AMB 20-1:835 2.60 (# 835:20 Double Ambig) &rst ixpk= 835, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 280, 281, 189, 190, igr2= 277, 278, 171, 172, &end # # 89 ARG HD+ 89 ARG HG+ 2.60 (# 836:20 Unique 2.39, 2.73 A) &rst ixpk= 836, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 356, 357, igr2= 353, 354, &end # # 96 THR MG2 95 SER HA 6.00 (# 838:20 Unique 3.68, 4.94 A) &rst ixpk= 838, nxpk= 20, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 456, 457, 458, &end # # 96 THR HN 96 THR HA 6.00 (# 839:20 Unique 2.24, 2.89 A) &rst ixpk= 839, nxpk= 20, iat= 450, 452, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 97 ARG HN 97 ARG HA 4.40 (# 840:20 Unique 2.88, 2.99 A) &rst ixpk= 840, nxpk= 20, iat= 464, 466, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 97 ARG HG+ 97 ARG HB+ 2.60 (# 841:20 Unique 2.24, 2.71 A) &rst ixpk= 841, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 471, 472, igr2= 468, 469, &end # # 97 ARG HG+ 97 ARG HB- 2.60 (# 842:20 Unique 2.24, 2.71 A) &rst ixpk= 842, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 471, 472, igr2= 468, 469, &end # # 97 ARG HA 97 ARG HG+ 3.50 (# 843:20 Unique 2.47, 3.32 A) &rst ixpk= 843, nxpk= 20, iat= 466, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 471, 472, &end # # 99 ARG HN 99 ARG HG+ 4.40 (# 844:20 Unique 2.36, 3.53 A) &rst ixpk= 844, nxpk= 20, iat= 495, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 502, 503, &end # # 97 ARG HB+ 97 ARG HG+ 2.60 (# 845:20 Unique 2.24, 2.71 A) &rst ixpk= 845, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 468, 469, igr2= 471, 472, &end # # 0 AMB 20-2:846 0 AMB 20-1:846 2.60 (# 846:20 Double Ambig) &rst ixpk= 846, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 505, 506, 474, 475, igr2= 502, 503, 471, 472, &end # # 99 ARG HD+ 99 ARG HA 6.00 (# 847:20 Unique 3.82, 4.51 A) &rst ixpk= 847, nxpk= 20, iat= -1, 497, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 505, 506, &end # # 99 ARG HG+ 99 ARG HB+ 2.60 (# 848:20 Unique 2.35, 2.76 A) &rst ixpk= 848, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 502, 503, igr2= 499, 500, &end # # 100 ILE HN 99 ARG HG+ 6.00 (# 849:20 Unique 2.60, 4.03 A) &rst ixpk= 849, nxpk= 20, iat= 519, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 502, 503, &end # # 99 ARG HN 99 ARG HG+ 4.40 (# 850:20 Unique 2.36, 3.53 A) &rst ixpk= 850, nxpk= 20, iat= 495, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 502, 503, &end # # 97 ARG HN 97 ARG HG+ 6.00 (# 851:20 Unique 2.33, 3.71 A) &rst ixpk= 851, nxpk= 20, iat= 464, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 471, 472, &end # # 99 ARG HA 99 ARG HG+ 3.50 (# 852:20 Unique 2.40, 2.80 A) &rst ixpk= 852, nxpk= 20, iat= 497, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 502, 503, &end # # 0 AMB 20-2:853 0 AMB 20-1:853 2.60 (# 853:20 Double Ambig) &rst ixpk= 853, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 505, 506, 474, 475, igr2= 502, 503, 471, 472, &end # # 100 ILE HN 100 ILE MD1 4.40 (# 855:20 Unique 4.08, 4.72 A) &rst ixpk= 855, nxpk= 20, iat= 519, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 532, 533, 534, &end # # 0 AMB 20-2:858 105 ILE MD1 6.00 (# 858:20 Single Ambig) &rst ixpk= 858, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 590, 574, igr2= 603, 604, 605, &end # # 105 ILE HA 105 ILE MD1 4.40 (# 859:20 Unique 4.42, 4.61 A) &rst ixpk= 859, nxpk= 20, iat= 592, -1, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr2= 603, 604, 605, &end # # 105 ILE HB 105 ILE MD1 3.50 (# 860:20 Unique 2.48, 2.96 A) &rst ixpk= 860, nxpk= 20, iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 603, 604, 605, &end # # 0 AMB 20-2:861 105 ILE MD1 6.00 (# 861:20 Single Ambig) &rst ixpk= 861, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1= 519, 552, 562, igr2= 603, 604, 605, &end # # 0 AMB 20-2:862 0 AMB 20-1:862 3.50 (# 862:20 Double Ambig) &rst ixpk= 862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 554, 97, 98, igr2= 603, 604, 605, 125, 126, 127, &end # # 110 ALA HN 107 ALA HA 3.50 (# 863:20 Unique 3.40, 3.51 A) &rst ixpk= 863, nxpk= 20, iat= 670, 623, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 104 VAL MGX 107 ALA MB 4.40 (# 864:20 Unique 3.06, 5.41 A) &rst ixpk= 864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.12, r4= 7.62, igr1= 580, 581, 582, 584, 585, 586, igr2= 625, 626, 627, &end # # 108 TYR HA 108 TYR HB+ 2.60 (# 865:20 Unique 2.34, 2.71 A) &rst ixpk= 865, nxpk= 20, iat= 633, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 635, 636, &end # # 108 TYR HA 108 TYR HB- 2.60 (# 866:20 Unique 2.34, 2.71 A) &rst ixpk= 866, nxpk= 20, iat= 633, -1, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr2= 635, 636, &end # # 117 HIS HN 116 HIS HB+ 4.40 (# 867:20 Unique 2.85, 4.24 A) &rst ixpk= 867, nxpk= 20, iat= 774, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 760, 761, &end # # 116 HIS HA 116 HIS HB+ 3.50 (# 868:20 Unique 2.36, 2.66 A) &rst ixpk= 868, nxpk= 20, iat= 758, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 760, 761, &end # # 113 LEU HB- 113 LEU HA 2.60 (# 869:20 Unique 2.43, 2.75 A) &rst ixpk= 869, nxpk= 20, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 708, 709, &end # # 113 LEU HA 113 LEU MDX 4.40 (# 870:20 Unique 2.25, 3.87 A) &rst ixpk= 870, nxpk= 20, iat= 706, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr2= 713, 714, 715, 717, 718, 719, &end # # 109 HIS HB+ 113 LEU MDX 6.00 (# 871:20 Unique 2.51, 6.25 A) &rst ixpk= 871, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 656, 657, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU HB- 113 LEU MDX 4.40 (# 872:20 Unique 2.42, 3.32 A) &rst ixpk= 872, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 708, 709, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU HA 113 LEU MDY 3.50 (# 873:20 Unique 2.25, 3.87 A) &rst ixpk= 873, nxpk= 20, iat= 706, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU HB- 113 LEU MDY 3.50 (# 874:20 Unique 2.42, 3.32 A) &rst ixpk= 874, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 708, 709, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU HG 113 LEU MDY 3.50 (# 875:20 Unique 2.45, 2.66 A) &rst ixpk= 875, nxpk= 20, iat= 711, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU HB+ 113 LEU MDY 4.40 (# 876:20 Unique 2.42, 3.32 A) &rst ixpk= 876, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr1= 708, 709, igr2= 713, 714, 715, 717, 718, 719, &end # # 0 AMB 20-2:877 113 LEU MDY 6.00 (# 877:20 Single Ambig) &rst ixpk= 877, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 723, 670, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU HN 113 LEU MDY 6.00 (# 878:20 Unique 3.59, 4.93 A) &rst ixpk= 878, nxpk= 20, iat= 704, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 713, 714, 715, 717, 718, 719, &end # # 113 LEU MDX 114 GLU HB+ 6.00 (# 880:20 Unique 4.74, 7.63 A) &rst ixpk= 880, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 713, 714, 715, 717, 718, 719, igr2= 727, 728, &end # # 70 ARG HN 70 ARG HA 6.00 (# 882:20 Unique 2.27, 2.80 A) &rst ixpk= 882, nxpk= 20, iat= 40, 42, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:883 70 ARG HA 4.40 (# 883:20 Single Ambig) &rst ixpk= 883, nxpk= 20, iat= -1, 42, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 66, 67, 35, 36, &end # # 70 ARG HA 0 AMB 20-1:884 3.50 (# 884:20 Single Ambig) &rst ixpk= 884, nxpk= 20, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 44, 45, 75, 76, &end # # 70 ARG HA 0 AMB 20-1:885 3.50 (# 885:20 Single Ambig) &rst ixpk= 885, nxpk= 20, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr2= 44, 45, 75, 76, &end # # 0 AMB 20-2:886 0 AMB 20-1:886 2.60 (# 886:20 Double Ambig) &rst ixpk= 886, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 78, 79, 47, 48, 78, 79, igr2= 75, 76, 44, 45, 44, 45, &end # # 0 AMB 20-2:889 77 ARG HG- 6.00 (# 889:20 Single Ambig) &rst ixpk= 889, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 143, 167, igr2= 150, 151, &end # # 70 ARG HA 0 AMB 20-1:890 4.40 (# 890:20 Single Ambig) &rst ixpk= 890, nxpk= 20, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr2= 47, 48, 78, 79, &end # # 77 ARG HA 77 ARG HG- 3.50 (# 891:20 Unique 2.43, 3.12 A) &rst ixpk= 891, nxpk= 20, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 150, 151, &end # # 0 AMB 20-2:892 0 AMB 20-1:892 2.60 (# 892:20 Double Ambig) &rst ixpk= 892, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.13, r4= 4.63, igr1= 81, 82, 50, 51, igr2= 78, 79, 47, 48, &end # # 108 TYR HB- 108 TYR HA 2.60 (# 896:20 Unique 2.34, 2.71 A) &rst ixpk= 896, nxpk= 20, iat= -1, 633, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 635, 636, &end # # 94 VAL MGY 94 VAL HB 3.50 (# 898:20 Unique 2.36, 2.64 A) &rst ixpk= 898, nxpk= 20, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 429, 430, 431, 433, 434, 435, &end # # 115 HIS HD2 115 HIS HA 6.00 (# 899:20 Unique 2.41, 3.81 A) &rst ixpk= 899, nxpk= 20, iat= 752, 740, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 115 HIS HB+ 115 HIS HA 2.60 (# 900:20 Unique 2.21, 2.74 A) &rst ixpk= 900, nxpk= 20, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 742, 743, &end # # 115 HIS HB- 115 HIS HA 2.60 (# 901:20 Unique 2.21, 2.74 A) &rst ixpk= 901, nxpk= 20, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 742, 743, &end # # 84 ARG HA 84 ARG HG+ 4.40 (# 902:20 Unique 2.41, 2.85 A) &rst ixpk= 902, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 256, 257, &end # # 84 ARG HD+ 84 ARG HG+ 4.40 (# 903:20 Unique 2.30, 2.66 A) &rst ixpk= 903, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 259, 260, igr2= 256, 257, &end # # 84 ARG HD- 84 ARG HG+ 6.00 (# 904:20 Unique 2.30, 2.66 A) &rst ixpk= 904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 259, 260, igr2= 256, 257, &end # # 84 ARG HN 84 ARG HG+ 6.00 (# 905:20 Unique 2.19, 4.17 A) &rst ixpk= 905, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 256, 257, &end # # 84 ARG HB+ 84 ARG HG+ 2.60 (# 906:20 Unique 2.27, 2.76 A) &rst ixpk= 906, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.28, r4= 3.78, igr1= 253, 254, igr2= 256, 257, &end # # 112 THR MG2 111 ALA MB 4.40 (# 909:20 Unique 3.06, 5.17 A) &rst ixpk= 909, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 696, 697, 698, igr2= 684, 685, 686, &end # # 97 ARG HN 95 SER HB+ 6.00 (# 910:20 Unique 2.81, 3.98 A) &rst ixpk= 910, nxpk= 20, iat= 464, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 443, 444, &end # # 84 ARG HA 84 ARG HB- 3.50 (# 911:20 Unique 2.33, 2.79 A) &rst ixpk= 911, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 253, 254, &end # # 84 ARG HD+ 84 ARG HB- 3.50 (# 912:20 Unique 2.34, 3.15 A) &rst ixpk= 912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 259, 260, igr2= 253, 254, &end # # 84 ARG HD- 84 ARG HB- 3.50 (# 913:20 Unique 2.34, 3.15 A) &rst ixpk= 913, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 259, 260, igr2= 253, 254, &end # # 108 TYR HE 108 TYR HB+ 6.00 (# 914:20 Unique 4.67, 5.09 A) &rst ixpk= 914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 641, 646, igr2= 635, 636, &end # # 108 TYR HE 108 TYR HB- 6.00 (# 915:20 Unique 4.67, 5.09 A) &rst ixpk= 915, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 641, 646, igr2= 635, 636, &end # # 105 ILE HB 102 ALA MB 3.50 (# 916:20 Unique 3.83, 4.47 A) &rst ixpk= 916, nxpk= 20, iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 556, 557, 558, &end # # 86 TRP HE3 86 TRP HB- 3.50 (# 917:20 Unique 2.60, 3.40 A) &rst ixpk= 917, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 292, 293, &end # # 86 TRP HE3 86 TRP HB+ 3.50 (# 918:20 Unique 2.60, 3.40 A) &rst ixpk= 918, nxpk= 20, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 292, 293, &end # # 84 ARG HN 87 ALA MB 6.00 (# 920:20 Unique 5.00, 5.81 A) &rst ixpk= 920, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr2= 316, 317, 318, &end # # 84 ARG HN 0 AMB 20-1:921 4.40 (# 921:20 Single Ambig) &rst ixpk= 921, nxpk= 20, iat= 249, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr2= 224, 225, 226, 214, 215, 216, &end # # 0 AMB 20-2:922 0 AMB 20-1:922 4.40 (# 922:20 Double Ambig) &rst ixpk= 922, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr1= 189, 190, 280, 281, igr2= 224, 225, 226, 214, 215, 216, &end # # 80 SER HN 0 AMB 20-1:923 6.00 (# 923:20 Single Ambig) &rst ixpk= 923, nxpk= 20, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr2= 214, 215, 216, 224, 225, 226, &end # # 102 ALA HA 103 ASP HA 6.00 (# 924:20 Unique 4.77, 4.86 A) &rst ixpk= 924, nxpk= 20, iat= 554, 564, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 104 VAL HA 103 ASP HA 6.00 (# 925:20 Unique 4.66, 4.74 A) &rst ixpk= 925, nxpk= 20, iat= 576, 564, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 101 PRO HD+ 95 SER HB- 4.40 (# 926:20 Unique 2.27, 5.09 A) &rst ixpk= 926, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 539, 540, igr2= 443, 444, &end # # 86 TRP HN 85 GLU HG+ 4.40 (# 927:20 Unique 3.52, 4.49 A) &rst ixpk= 927, nxpk= 20, iat= 288, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr2= 280, 281, &end # # 94 VAL MGY 94 VAL HA 3.50 (# 928:20 Unique 2.31, 3.52 A) &rst ixpk= 928, nxpk= 20, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 429, 430, 431, 433, 434, 435, &end # # 95 SER HB- 94 VAL HA 4.40 (# 929:20 Unique 4.42, 4.87 A) &rst ixpk= 929, nxpk= 20, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 443, 444, &end # # 0 AMB 20-2:930 94 VAL HA 4.40 (# 930:20 Single Ambig) &rst ixpk= 930, nxpk= 20, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 443, 444, 324, &end # # 95 SER HA 94 VAL HA 4.40 (# 931:20 Unique 4.27, 4.40 A) &rst ixpk= 931, nxpk= 20, iat= 441, 425, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 84 ARG HA 94 VAL HA 6.00 (# 932:20 Unique 5.74, 5.90 A) &rst ixpk= 932, nxpk= 20, iat= 251, 425, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 86 TRP HZ2 86 TRP HH2 3.50 (# 933:20 Unique 2.48, 2.49 A) &rst ixpk= 933, nxpk= 20, iat= 301, 303, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 86 TRP HZ3 86 TRP HH2 3.50 (# 934:20 Unique 2.48, 2.49 A) &rst ixpk= 934, nxpk= 20, iat= 305, 303, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 107 ALA MB 86 TRP HH2 4.40 (# 935:20 Unique 2.20, 3.12 A) &rst ixpk= 935, nxpk= 20, iat= -1, 303, r1= 1.30, r2= 1.80, r3= 5.28, r4= 5.78, igr1= 625, 626, 627, &end # # 86 TRP HB- 86 TRP HD1 6.00 (# 936:20 Unique 2.62, 3.23 A) &rst ixpk= 936, nxpk= 20, iat= -1, 296, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 292, 293, &end # # 86 TRP HB+ 86 TRP HD1 6.00 (# 937:20 Unique 2.62, 3.23 A) &rst ixpk= 937, nxpk= 20, iat= -1, 296, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 292, 293, &end # # 0 AMB 20-2:938 94 VAL MGX 4.40 (# 938:20 Single Ambig) &rst ixpk= 938, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.12, r4= 7.62, igr1= 324, 443, 444, igr2= 429, 430, 431, 433, 434, 435, &end # # 75 ILE MG2 75 ILE HG1- 3.50 (# 939:20 Unique 2.27, 3.48 A) &rst ixpk= 939, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 118, 119, 120, igr2= 122, 123, &end # # 75 ILE MG2 75 ILE HG1+ 2.60 (# 940:20 Unique 2.27, 3.48 A) &rst ixpk= 940, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr1= 118, 119, 120, igr2= 122, 123, &end # # 75 ILE MG2 77 ARG HB+ 4.40 (# 942:20 Unique 2.58, 5.92 A) &rst ixpk= 942, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43, igr1= 118, 119, 120, igr2= 147, 148, &end # # 94 VAL MGY 84 ARG HA 6.00 (# 943:20 Unique 2.26, 3.60 A) &rst ixpk= 943, nxpk= 20, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 429, 430, 431, 433, 434, 435, &end # # 84 ARG HD+ 81 ALA HA 6.00 (# 944:20 Unique 2.21, 4.48 A) &rst ixpk= 944, nxpk= 20, iat= -1, 212, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 259, 260, &end # # 76 ASP HN 75 ILE HG1- 6.00 (# 945:20 Unique 2.58, 4.77 A) &rst ixpk= 945, nxpk= 20, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 122, 123, &end # # 76 ASP HN 75 ILE HG1+ 6.00 (# 946:20 Unique 2.58, 4.77 A) &rst ixpk= 946, nxpk= 20, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 122, 123, &end # # 83 ILE HG1+ 83 ILE MD1 3.50 (# 947:20 Unique 2.36, 2.65 A) &rst ixpk= 947, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 240, 241, igr2= 243, 244, 245, &end # # 116 HIS HB+ 116 HIS HA 2.60 (# 948:20 Unique 2.36, 2.66 A) &rst ixpk= 948, nxpk= 20, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 2.92, r4= 3.42, igr1= 760, 761, &end # # 116 HIS HD2 116 HIS HA 6.00 (# 949:20 Unique 2.40, 3.79 A) &rst ixpk= 949, nxpk= 20, iat= 770, 758, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 20-2:950 79 GLN HA 6.00 (# 950:20 Single Ambig) &rst ixpk= 950, nxpk= 20, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 230, 210, &end # # 113 LEU HB+ 113 LEU HA 3.50 (# 951:20 Unique 2.43, 2.75 A) &rst ixpk= 951, nxpk= 20, iat= -1, 706, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 708, 709, &end # # 113 LEU HN 112 THR HA 4.40 (# 952:20 Unique 3.43, 3.58 A) &rst ixpk= 952, nxpk= 20, iat= 704, 692, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 20-2:953 0 AMB 20-1:953 6.00 (# 953:20 Double Ambig) &rst ixpk= 953, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 133, 740, igr2= 147, 148, 727, 728, &end # # 86 TRP HA 86 TRP HD1 6.00 (# 954:20 Unique 3.08, 3.19 A) &rst ixpk= 954, nxpk= 20, iat= 290, 296, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 86 TRP HE1 86 TRP HD1 4.40 (# 955:20 Unique 2.56, 2.57 A) &rst ixpk= 955, nxpk= 20, iat= 298, 296, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 108 TYR HE 108 TYR HD 3.50 (# 956:20 Unique 2.48, 3.74 A) &rst ixpk= 956, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 641, 646, igr2= 639, 648, &end # # 75 ILE HA 74 ALA HA 4.40 (# 957:20 Unique 4.36, 4.44 A) &rst ixpk= 957, nxpk= 20, iat= 114, 104, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, &end # # 0 AMB 10-2:1 100 ILE HN 2.80 (# 1:10 Single Ambig) &rst ixpk= 1, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 497, 521, &end # # 0 AMB 10-2:2 100 ILE HN 2.80 (# 2:10 Single Ambig) &rst ixpk= 2, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 523, 499, 500, &end # # 101 PRO HA 102 ALA HN 2.80 (# 3:10 Unique 2.21, 2.23 A) &rst ixpk= 3, nxpk= 10, iat= 548, 552, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 102 ALA HA 102 ALA HN 4.20 (# 4:10 Unique 2.75, 2.78 A) &rst ixpk= 4, nxpk= 10, iat= 554, 552, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 102 ALA MB 102 ALA HN 2.80 (# 5:10 Unique 2.38, 2.85 A) &rst ixpk= 5, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 556, 557, 558, &end # # 92 HIS HN 91 GLY HN 4.20 (# 6:10 Unique 2.53, 2.69 A) &rst ixpk= 6, nxpk= 10, iat= 391, 384, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 90 ASN HN 91 GLY HN 4.20 (# 7:10 Unique 2.54, 2.60 A) &rst ixpk= 7, nxpk= 10, iat= 370, 384, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 91 GLY HA+ 91 GLY HN 2.80 (# 8:10 Unique 2.28, 2.59 A) &rst ixpk= 8, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 386, 387, &end # # 91 GLY HA- 91 GLY HN 2.80 (# 9:10 Unique 2.28, 2.59 A) &rst ixpk= 9, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 386, 387, &end # # 76 ASP HA 76 ASP HN 4.20 (# 14:10 Unique 2.28, 2.94 A) &rst ixpk= 14, nxpk= 10, iat= 133, 131, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 75 ILE HA 76 ASP HN 2.80 (# 15:10 Unique 2.12, 2.24 A) &rst ixpk= 15, nxpk= 10, iat= 114, 131, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 76 ASP HB+ 76 ASP HN 6.00 (# 16:10 Unique 2.44, 2.83 A) &rst ixpk= 16, nxpk= 10, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 135, 136, &end # # 76 ASP HB- 76 ASP HN 4.20 (# 17:10 Unique 2.44, 2.83 A) &rst ixpk= 17, nxpk= 10, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 135, 136, &end # # 73 GLY HA+ 74 ALA HN 4.20 (# 19:10 Unique 2.19, 2.88 A) &rst ixpk= 19, nxpk= 10, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 97, 98, &end # # 74 ALA MB 74 ALA HN 4.20 (# 20:10 Unique 2.41, 3.18 A) &rst ixpk= 20, nxpk= 10, iat= -1, 102, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 106, 107, 108, &end # # 107 ALA HA 107 ALA HN 4.20 (# 21:10 Unique 2.74, 2.74 A) &rst ixpk= 21, nxpk= 10, iat= 623, 621, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 106 ASP HB+ 107 ALA HN 2.80 (# 23:10 Unique 2.53, 3.24 A) &rst ixpk= 23, nxpk= 10, iat= -1, 621, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 613, 614, &end # # 107 ALA MB 107 ALA HN 2.80 (# 24:10 Unique 2.35, 2.83 A) &rst ixpk= 24, nxpk= 10, iat= -1, 621, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 625, 626, 627, &end # # 82 ALA HN 81 ALA HN 4.20 (# 25:10 Unique 2.32, 2.82 A) &rst ixpk= 25, nxpk= 10, iat= 220, 210, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:26 81 ALA HN 4.20 (# 26:10 Single Ambig) &rst ixpk= 26, nxpk= 10, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 212, 145, &end # # 0 AMB 10-2:27 81 ALA HN 4.20 (# 27:10 Single Ambig) &rst ixpk= 27, nxpk= 10, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 203, 204, 201, &end # # 81 ALA MB 81 ALA HN 2.80 (# 28:10 Unique 2.40, 2.85 A) &rst ixpk= 28, nxpk= 10, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 214, 215, 216, &end # # 114 GLU HN 113 LEU HN 4.20 (# 29:10 Unique 2.10, 2.51 A) &rst ixpk= 29, nxpk= 10, iat= 723, 704, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:30 113 LEU HN 4.20 (# 30:10 Single Ambig) &rst ixpk= 30, nxpk= 10, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 706, 725, &end # # 0 AMB 10-2:31 113 LEU HN 4.20 (# 31:10 Single Ambig) &rst ixpk= 31, nxpk= 10, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 672, 692, &end # # 113 LEU HB+ 113 LEU HN 2.80 (# 32:10 Unique 2.28, 2.68 A) &rst ixpk= 32, nxpk= 10, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 708, 709, &end # # 113 LEU HB- 113 LEU HN 4.20 (# 33:10 Unique 2.28, 2.68 A) &rst ixpk= 33, nxpk= 10, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 708, 709, &end # # 86 TRP HN 87 ALA HN 4.20 (# 34:10 Unique 2.78, 2.93 A) &rst ixpk= 34, nxpk= 10, iat= 288, 312, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 88 ARG HN 87 ALA HN 4.20 (# 35:10 Unique 2.76, 2.82 A) &rst ixpk= 35, nxpk= 10, iat= 322, 312, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:36 87 ALA HN 4.20 (# 36:10 Single Ambig) &rst ixpk= 36, nxpk= 10, iat= -1, 312, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 292, 293, 314, &end # # 104 VAL HA 104 VAL HN 6.00 (# 37:10 Unique 2.88, 2.89 A) &rst ixpk= 37, nxpk= 10, iat= 576, 574, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:38 104 VAL HN 4.20 (# 38:10 Single Ambig) &rst ixpk= 38, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 562, 552, &end # # 0 AMB 10-2:39 104 VAL HN 2.80 (# 39:10 Single Ambig) &rst ixpk= 39, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16, igr1= 578, 545, 546, 542, 543, &end # # 104 VAL MGY 104 VAL HN 2.80 (# 40:10 Unique 1.99, 3.86 A) &rst ixpk= 40, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 580, 581, 582, 584, 585, 586, &end # # 107 ALA HN 108 TYR HN 4.20 (# 41:10 Unique 2.92, 2.95 A) &rst ixpk= 41, nxpk= 10, iat= 621, 631, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 108 TYR HB+ 108 TYR HN 2.80 (# 42:10 Unique 2.22, 2.47 A) &rst ixpk= 42, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 635, 636, &end # # 108 TYR HB- 108 TYR HN 2.80 (# 43:10 Unique 2.22, 2.47 A) &rst ixpk= 43, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 635, 636, &end # # 108 TYR HA 108 TYR HN 4.20 (# 44:10 Unique 2.83, 2.85 A) &rst ixpk= 44, nxpk= 10, iat= 633, 631, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 107 ALA MB 108 TYR HN 4.20 (# 45:10 Unique 2.51, 3.39 A) &rst ixpk= 45, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 625, 626, 627, &end # # 93 ASN HA 94 VAL HN 2.80 (# 46:10 Unique 2.13, 2.18 A) &rst ixpk= 46, nxpk= 10, iat= 411, 423, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 94 VAL HA 94 VAL HN 6.00 (# 47:10 Unique 2.89, 2.92 A) &rst ixpk= 47, nxpk= 10, iat= 425, 423, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 94 VAL MGX 94 VAL HN 4.20 (# 48:10 Unique 2.62, 4.19 A) &rst ixpk= 48, nxpk= 10, iat= -1, 423, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 10-2:50 82 ALA HN 4.20 (# 50:10 Single Ambig) &rst ixpk= 50, nxpk= 10, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 222, 169, &end # # 0 AMB 10-2:51 82 ALA HN 2.80 (# 51:10 Single Ambig) &rst ixpk= 51, nxpk= 10, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 224, 225, 226, 214, 215, 216, &end # # 109 HIS HN 110 ALA HN 4.20 (# 52:10 Unique 2.80, 2.88 A) &rst ixpk= 52, nxpk= 10, iat= 652, 670, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 111 ALA HN 110 ALA HN 4.20 (# 53:10 Unique 2.79, 2.85 A) &rst ixpk= 53, nxpk= 10, iat= 680, 670, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 110 ALA HA 110 ALA HN 4.20 (# 54:10 Unique 2.79, 2.83 A) &rst ixpk= 54, nxpk= 10, iat= 672, 670, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 109 HIS HB+ 110 ALA HN 4.20 (# 55:10 Unique 2.72, 3.31 A) &rst ixpk= 55, nxpk= 10, iat= -1, 670, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 656, 657, &end # # 110 ALA MB 110 ALA HN 2.80 (# 56:10 Unique 2.42, 2.87 A) &rst ixpk= 56, nxpk= 10, iat= -1, 670, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 674, 675, 676, &end # # 76 ASP HA 0 AMB 10-1:58 4.20 (# 58:10 Single Ambig) &rst ixpk= 58, nxpk= 10, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr2= 143, 167, &end # # 0 AMB 10-2:59 0 AMB 10-1:59 2.80 (# 59:10 Double Ambig) &rst ixpk= 59, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 147, 148, 147, 148, igr2= 143, 167, &end # # 94 VAL HA 95 SER HN 2.80 (# 61:10 Unique 2.16, 2.26 A) &rst ixpk= 61, nxpk= 10, iat= 425, 439, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 95 SER HB- 95 SER HN 6.00 (# 62:10 Unique 2.39, 2.78 A) &rst ixpk= 62, nxpk= 10, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 443, 444, &end # # 0 AMB 10-2:63 78 GLU HN 4.20 (# 63:10 Single Ambig) &rst ixpk= 63, nxpk= 10, iat= -1, 167, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 169, 114, &end # # 78 GLU HG+ 78 GLU HN 4.20 (# 64:10 Unique 2.14, 3.84 A) &rst ixpk= 64, nxpk= 10, iat= -1, 167, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 174, 175, &end # # 78 GLU HB+ 78 GLU HN 2.80 (# 65:10 Unique 2.24, 2.73 A) &rst ixpk= 65, nxpk= 10, iat= -1, 167, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 171, 172, &end # # 106 ASP HN 105 ILE HN 4.20 (# 66:10 Unique 2.70, 2.80 A) &rst ixpk= 66, nxpk= 10, iat= 609, 590, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 105 ILE HA 105 ILE HN 6.00 (# 67:10 Unique 2.88, 2.89 A) &rst ixpk= 67, nxpk= 10, iat= 592, 590, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:68 105 ILE HN 4.20 (# 68:10 Single Ambig) &rst ixpk= 68, nxpk= 10, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 5.49, r4= 5.99, igr1= 578, 542, 543, 545, 546, &end # # 105 ILE HB 105 ILE HN 2.80 (# 69:10 Unique 2.30, 2.33 A) &rst ixpk= 69, nxpk= 10, iat= 594, 590, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 105 ILE HG1- 105 ILE HN 2.80 (# 70:10 Unique 2.42, 3.17 A) &rst ixpk= 70, nxpk= 10, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 600, 601, &end # # 0 AMB 10-2:71 105 ILE HN 2.80 (# 71:10 Single Ambig) &rst ixpk= 71, nxpk= 10, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 603, 604, 605, 596, 597, 598, &end # # 79 GLN HA 79 GLN HN 4.20 (# 72:10 Unique 2.83, 2.88 A) &rst ixpk= 72, nxpk= 10, iat= 184, 182, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:73 79 GLN HN 2.80 (# 73:10 Single Ambig) &rst ixpk= 73, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 171, 172, 186, 187, &end # # 87 ALA HN 86 TRP HN 4.20 (# 74:10 Unique 2.78, 2.93 A) &rst ixpk= 74, nxpk= 10, iat= 312, 288, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 86 TRP HA 86 TRP HN 4.20 (# 75:10 Unique 2.75, 2.77 A) &rst ixpk= 75, nxpk= 10, iat= 290, 288, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 86 TRP HB+ 86 TRP HN 2.80 (# 76:10 Unique 2.37, 2.47 A) &rst ixpk= 76, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 292, 293, &end # # 86 TRP HB- 86 TRP HN 2.80 (# 77:10 Unique 2.37, 2.47 A) &rst ixpk= 77, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 292, 293, &end # # 85 GLU HB+ 86 TRP HN 4.20 (# 78:10 Unique 2.46, 3.23 A) &rst ixpk= 78, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 277, 278, &end # # 98 GLY HA+ 99 ARG HN 2.80 (# 80:10 Unique 2.21, 2.59 A) &rst ixpk= 80, nxpk= 10, iat= -1, 495, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 490, 491, &end # # 99 ARG HB+ 99 ARG HN 2.80 (# 81:10 Unique 2.30, 2.91 A) &rst ixpk= 81, nxpk= 10, iat= -1, 495, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 499, 500, &end # # 113 LEU HN 114 GLU HN 4.20 (# 82:10 Unique 2.10, 2.51 A) &rst ixpk= 82, nxpk= 10, iat= 704, 723, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:83 114 GLU HN 2.80 (# 83:10 Single Ambig) &rst ixpk= 83, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 725, 706, &end # # 114 GLU HB+ 114 GLU HN 2.80 (# 84:10 Unique 2.19, 2.98 A) &rst ixpk= 84, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 727, 728, &end # # 82 ALA HN 83 ILE HN 4.20 (# 85:10 Unique 2.65, 2.83 A) &rst ixpk= 85, nxpk= 10, iat= 220, 230, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:86 83 ILE HN 2.80 (# 86:10 Single Ambig) &rst ixpk= 86, nxpk= 10, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 234, 224, 225, 226, &end # # 83 ILE HG1- 83 ILE HN 2.80 (# 87:10 Unique 2.20, 2.97 A) &rst ixpk= 87, nxpk= 10, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 240, 241, &end # # 0 AMB 10-2:88 84 ARG HN 2.80 (# 88:10 Single Ambig) &rst ixpk= 88, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 230, 273, &end # # 84 ARG HB- 84 ARG HN 2.80 (# 89:10 Unique 2.27, 2.63 A) &rst ixpk= 89, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 253, 254, &end # # 83 ILE HB 84 ARG HN 4.20 (# 90:10 Unique 2.61, 2.78 A) &rst ixpk= 90, nxpk= 10, iat= 234, 249, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 74 ALA HA 75 ILE HN 2.80 (# 91:10 Unique 2.18, 2.39 A) &rst ixpk= 91, nxpk= 10, iat= 104, 112, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 75 ILE HB 75 ILE HN 4.20 (# 92:10 Unique 2.39, 2.67 A) &rst ixpk= 92, nxpk= 10, iat= 116, 112, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 110 ALA HN 111 ALA HN 4.20 (# 93:10 Unique 2.79, 2.85 A) &rst ixpk= 93, nxpk= 10, iat= 670, 680, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 112 THR HN 111 ALA HN 2.80 (# 94:10 Unique 2.80, 2.84 A) &rst ixpk= 94, nxpk= 10, iat= 690, 680, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 111 ALA HA 111 ALA HN 4.20 (# 95:10 Unique 2.74, 2.78 A) &rst ixpk= 95, nxpk= 10, iat= 682, 680, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:96 111 ALA HN 2.80 (# 96:10 Single Ambig) &rst ixpk= 96, nxpk= 10, iat= -1, 680, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 684, 685, 686, 674, 675, 676, &end # # 85 GLU HA 85 GLU HN 2.80 (# 97:10 Unique 2.78, 2.79 A) &rst ixpk= 97, nxpk= 10, iat= 275, 273, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 85 GLU HB+ 85 GLU HN 2.80 (# 98:10 Unique 2.19, 2.59 A) &rst ixpk= 98, nxpk= 10, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 277, 278, &end # # 84 ARG HB- 85 GLU HN 4.20 (# 99:10 Unique 2.34, 3.14 A) &rst ixpk= 99, nxpk= 10, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 253, 254, &end # # 85 GLU HG+ 85 GLU HN 4.20 (# 100:10 Unique 2.29, 4.23 A) &rst ixpk= 100, nxpk= 10, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 280, 281, &end # # 0 AMB 10-2:101 106 ASP HN 6.00 (# 101:10 Single Ambig) &rst ixpk= 101, nxpk= 10, iat= -1, 609, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 652, 662, &end # # 107 ALA HN 106 ASP HN 4.20 (# 102:10 Unique 2.86, 2.91 A) &rst ixpk= 102, nxpk= 10, iat= 621, 609, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:103 106 ASP HN 4.20 (# 103:10 Single Ambig) &rst ixpk= 103, nxpk= 10, iat= -1, 609, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 590, 574, &end # # 106 ASP HA 106 ASP HN 4.20 (# 104:10 Unique 2.78, 2.78 A) &rst ixpk= 104, nxpk= 10, iat= 611, 609, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 106 ASP HB+ 106 ASP HN 2.80 (# 105:10 Unique 2.41, 2.50 A) &rst ixpk= 105, nxpk= 10, iat= -1, 609, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 613, 614, &end # # 0 AMB 10-2:106 0 AMB 10-1:106 4.20 (# 106:10 Double Ambig) &rst ixpk= 106, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 723, 670, igr2= 738, 652, &end # # 109 HIS HB+ 109 HIS HN 2.80 (# 107:10 Unique 2.27, 3.02 A) &rst ixpk= 107, nxpk= 10, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 656, 657, &end # # 108 TYR HB+ 109 HIS HN 4.20 (# 108:10 Unique 2.52, 3.29 A) &rst ixpk= 108, nxpk= 10, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 635, 636, &end # # 92 HIS HB- 92 HIS HN 4.20 (# 111:10 Unique 2.36, 2.95 A) &rst ixpk= 111, nxpk= 10, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 395, 396, &end # # 88 ARG HN 89 ARG HN 4.20 (# 112:10 Unique 2.63, 2.82 A) &rst ixpk= 112, nxpk= 10, iat= 322, 346, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:113 89 ARG HN 6.00 (# 113:10 Single Ambig) &rst ixpk= 113, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 379, 380, 379, 380, &end # # 90 ASN HN 89 ARG HN 4.20 (# 114:10 Unique 2.60, 2.73 A) &rst ixpk= 114, nxpk= 10, iat= 370, 346, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:115 89 ARG HN 4.20 (# 115:10 Single Ambig) &rst ixpk= 115, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 348, 275, &end # # 88 ARG HB+ 89 ARG HN 4.20 (# 116:10 Unique 2.50, 3.20 A) &rst ixpk= 116, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 326, 327, &end # # 0 AMB 10-2:117 89 ARG HN 2.80 (# 117:10 Single Ambig) &rst ixpk= 117, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 350, 351, 353, 354, &end # # 87 ALA HN 88 ARG HN 4.20 (# 118:10 Unique 2.76, 2.82 A) &rst ixpk= 118, nxpk= 10, iat= 312, 322, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 89 ARG HN 88 ARG HN 4.20 (# 119:10 Unique 2.63, 2.82 A) &rst ixpk= 119, nxpk= 10, iat= 346, 322, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 88 ARG HA 88 ARG HN 4.20 (# 120:10 Unique 2.83, 2.86 A) &rst ixpk= 120, nxpk= 10, iat= 324, 322, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 88 ARG HB+ 88 ARG HN 2.80 (# 121:10 Unique 2.25, 2.55 A) &rst ixpk= 121, nxpk= 10, iat= -1, 322, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 326, 327, &end # # 88 ARG HG- 88 ARG HN 4.20 (# 122:10 Unique 2.45, 4.27 A) &rst ixpk= 122, nxpk= 10, iat= -1, 322, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 329, 330, &end # # 87 ALA MB 88 ARG HN 4.20 (# 123:10 Unique 2.56, 3.43 A) &rst ixpk= 123, nxpk= 10, iat= -1, 322, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 316, 317, 318, &end # # 89 ARG HN 90 ASN HN 4.20 (# 125:10 Unique 2.60, 2.73 A) &rst ixpk= 125, nxpk= 10, iat= 346, 370, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 91 GLY HN 90 ASN HN 4.20 (# 126:10 Unique 2.54, 2.60 A) &rst ixpk= 126, nxpk= 10, iat= 384, 370, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:127 90 ASN HN 4.20 (# 127:10 Single Ambig) &rst ixpk= 127, nxpk= 10, iat= -1, 370, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 379, 380, 379, 380, &end # # 90 ASN HB- 90 ASN HN 4.20 (# 128:10 Unique 2.34, 3.02 A) &rst ixpk= 128, nxpk= 10, iat= -1, 370, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 374, 375, &end # # 79 GLN HN 80 SER HN 4.20 (# 129:10 Unique 2.39, 2.74 A) &rst ixpk= 129, nxpk= 10, iat= 182, 199, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 81 ALA HN 80 SER HN 6.00 (# 130:10 Unique 2.42, 2.81 A) &rst ixpk= 130, nxpk= 10, iat= 210, 199, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 79 GLN HA 80 SER HN 4.20 (# 132:10 Unique 3.43, 3.55 A) &rst ixpk= 132, nxpk= 10, iat= 184, 199, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:133 80 SER HN 2.80 (# 133:10 Single Ambig) &rst ixpk= 133, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 203, 204, 201, &end # # 80 SER HB- 80 SER HN 4.20 (# 134:10 Unique 2.37, 3.06 A) &rst ixpk= 134, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 203, 204, &end # # 0 AMB 10-2:135 80 SER HN 4.20 (# 135:10 Single Ambig) &rst ixpk= 135, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 186, 187, 171, 172, &end # # 0 AMB 10-2:136 103 ASP HN 2.80 (# 136:10 Single Ambig) &rst ixpk= 136, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 574, 590, &end # # 0 AMB 10-2:137 103 ASP HN 2.80 (# 137:10 Single Ambig) &rst ixpk= 137, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 564, 548, &end # # 103 ASP HB+ 103 ASP HN 4.20 (# 138:10 Unique 2.39, 2.62 A) &rst ixpk= 138, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 566, 567, &end # # 103 ASP HB- 103 ASP HN 4.20 (# 139:10 Unique 2.39, 2.62 A) &rst ixpk= 139, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 566, 567, &end # # 102 ALA MB 103 ASP HN 4.20 (# 140:10 Unique 2.84, 3.68 A) &rst ixpk= 140, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 556, 557, 558, &end # # 86 TRP HD1 86 TRP HE1 2.80 (# 149:10 Unique 2.56, 2.57 A) &rst ixpk= 149, nxpk= 10, iat= 296, 298, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 111 ALA MB 86 TRP HE1 4.20 (# 150:10 Unique 2.33, 3.24 A) &rst ixpk= 150, nxpk= 10, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 684, 685, 686, &end # # 0 AMB 10-2:153 71 GLY HN 4.20 (# 153:10 Single Ambig) &rst ixpk= 153, nxpk= 10, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 66, 67, 35, 36, &end # # 70 ARG HA 71 GLY HN 4.20 (# 154:10 Unique 2.08, 2.82 A) &rst ixpk= 154, nxpk= 10, iat= 42, 64, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 112 THR MG2 112 THR HN 6.00 (# 155:10 Unique 2.25, 3.33 A) &rst ixpk= 155, nxpk= 10, iat= -1, 690, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 696, 697, 698, &end # # 0 AMB 10-2:156 112 THR HN 4.20 (# 156:10 Single Ambig) &rst ixpk= 156, nxpk= 10, iat= -1, 690, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 692, 672, &end # # 0 AMB 10-2:157 112 THR HN 4.20 (# 157:10 Single Ambig) &rst ixpk= 157, nxpk= 10, iat= -1, 690, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 654, 694, &end # # 0 AMB 10-2:158 112 THR HN 4.20 (# 158:10 Single Ambig) &rst ixpk= 158, nxpk= 10, iat= -1, 690, r1= 1.30, r2= 1.80, r3= 5.49, r4= 5.99, igr1= 684, 685, 686, 708, 709, &end # # 97 ARG HA 98 GLY HN 6.00 (# 159:10 Unique 2.29, 3.03 A) &rst ixpk= 159, nxpk= 10, iat= 466, 488, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 98 GLY HA+ 98 GLY HN 4.20 (# 160:10 Unique 2.29, 2.63 A) &rst ixpk= 160, nxpk= 10, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 490, 491, &end # # 100 ILE HG1+ 100 ILE HN 4.20 (# 161:10 Unique 2.24, 3.07 A) &rst ixpk= 161, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 529, 530, &end # # 0 AMB 10-2:162 102 ALA HN 6.00 (# 162:10 Single Ambig) &rst ixpk= 162, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 545, 546, 542, 543, &end # # 101 PRO HB+ 102 ALA HN 6.00 (# 163:10 Unique 3.07, 3.60 A) &rst ixpk= 163, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 545, 546, &end # # 90 ASN HA 91 GLY HN 4.20 (# 165:10 Unique 3.18, 3.30 A) &rst ixpk= 165, nxpk= 10, iat= 372, 384, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 116 HIS HA 117 HIS HN 4.20 (# 167:10 Unique 2.65, 3.14 A) &rst ixpk= 167, nxpk= 10, iat= 758, 774, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 88 ARG HA 91 GLY HN 6.00 (# 168:10 Unique 3.40, 3.56 A) &rst ixpk= 168, nxpk= 10, iat= 324, 384, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 84 ARG HD+ 84 ARG HE 6.00 (# 169:10 Unique 2.33, 2.81 A) &rst ixpk= 169, nxpk= 10, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 259, 260, &end # # 84 ARG HD- 84 ARG HE 6.00 (# 170:10 Unique 2.33, 2.81 A) &rst ixpk= 170, nxpk= 10, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 259, 260, &end # # 78 GLU HB+ 76 ASP HN 4.20 (# 172:10 Unique 3.92, 4.83 A) &rst ixpk= 172, nxpk= 10, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 171, 172, &end # # 75 ILE HB 76 ASP HN 4.20 (# 173:10 Unique 3.89, 4.15 A) &rst ixpk= 173, nxpk= 10, iat= 116, 131, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 75 ILE MG2 76 ASP HN 6.00 (# 174:10 Unique 2.44, 3.52 A) &rst ixpk= 174, nxpk= 10, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 118, 119, 120, &end # # 74 ALA HA 74 ALA HN 6.00 (# 175:10 Unique 2.27, 2.90 A) &rst ixpk= 175, nxpk= 10, iat= 104, 102, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:179 107 ALA HN 4.20 (# 179:10 Single Ambig) &rst ixpk= 179, nxpk= 10, iat= -1, 621, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 611, 564, &end # # 104 VAL HA 107 ALA HN 4.20 (# 180:10 Unique 3.02, 3.10 A) &rst ixpk= 180, nxpk= 10, iat= 576, 621, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 80 SER HN 81 ALA HN 4.20 (# 181:10 Unique 2.42, 2.81 A) &rst ixpk= 181, nxpk= 10, iat= 199, 210, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 78 GLU HA 81 ALA HN 6.00 (# 182:10 Unique 2.94, 3.85 A) &rst ixpk= 182, nxpk= 10, iat= 169, 210, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 86 TRP HE3 87 ALA HN 6.00 (# 184:10 Unique 2.64, 2.74 A) &rst ixpk= 184, nxpk= 10, iat= 307, 312, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 86 TRP HB+ 87 ALA HN 4.20 (# 185:10 Unique 2.52, 3.26 A) &rst ixpk= 185, nxpk= 10, iat= -1, 312, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 292, 293, &end # # 84 ARG HA 87 ALA HN 6.00 (# 186:10 Unique 3.40, 3.55 A) &rst ixpk= 186, nxpk= 10, iat= 251, 312, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 86 TRP HA 87 ALA HN 6.00 (# 187:10 Unique 3.59, 3.61 A) &rst ixpk= 187, nxpk= 10, iat= 290, 312, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 87 ALA MB 87 ALA HN 2.80 (# 188:10 Unique 2.40, 2.84 A) &rst ixpk= 188, nxpk= 10, iat= -1, 312, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 316, 317, 318, &end # # 0 AMB 10-2:189 113 LEU HN 4.20 (# 189:10 Single Ambig) &rst ixpk= 189, nxpk= 10, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 654, 694, &end # # 0 AMB 10-2:190 113 LEU HN 4.20 (# 190:10 Single Ambig) &rst ixpk= 190, nxpk= 10, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1= 713, 714, 715, 717, 718, 719, 713, 714, 715, 717, 718, 719, 696, 697, 698, &end # # 104 VAL MGX 104 VAL HN 4.20 (# 191:10 Unique 1.99, 3.86 A) &rst ixpk= 191, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 580, 581, 582, 584, 585, 586, &end # # 101 PRO HB+ 104 VAL HN 6.00 (# 192:10 Unique 2.51, 3.70 A) &rst ixpk= 192, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 545, 546, &end # # 103 ASP HB- 104 VAL HN 6.00 (# 193:10 Unique 2.60, 3.41 A) &rst ixpk= 193, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 566, 567, &end # # 103 ASP HB+ 104 VAL HN 6.00 (# 194:10 Unique 2.60, 3.41 A) &rst ixpk= 194, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 566, 567, &end # # 102 ALA HA 104 VAL HN 6.00 (# 195:10 Unique 4.02, 4.10 A) &rst ixpk= 195, nxpk= 10, iat= 554, 574, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:196 104 VAL HN 6.00 (# 196:10 Single Ambig) &rst ixpk= 196, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 564, 548, &end # # 0 AMB 10-2:197 104 VAL HN 6.00 (# 197:10 Single Ambig) &rst ixpk= 197, nxpk= 10, iat= -1, 574, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 609, 631, &end # # 86 TRP HZ3 108 TYR HN 6.00 (# 198:10 Unique 3.13, 3.55 A) &rst ixpk= 198, nxpk= 10, iat= 305, 631, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 108 TYR HD 108 TYR HN 6.00 (# 199:10 Unique 4.34, 4.68 A) &rst ixpk= 199, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 639, 648, &end # # 107 ALA HA 108 TYR HN 6.00 (# 200:10 Unique 3.59, 3.59 A) &rst ixpk= 200, nxpk= 10, iat= 623, 631, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 105 ILE HA 108 TYR HN 4.20 (# 201:10 Unique 3.37, 3.48 A) &rst ixpk= 201, nxpk= 10, iat= 592, 631, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:202 108 TYR HN 6.00 (# 202:10 Single Ambig) &rst ixpk= 202, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 576, 292, 293, &end # # 104 VAL MGX 108 TYR HN 6.00 (# 203:10 Unique 4.02, 5.77 A) &rst ixpk= 203, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 580, 581, 582, 584, 585, 586, &end # # 0 AMB 10-2:204 108 TYR HN 6.00 (# 204:10 Single Ambig) &rst ixpk= 204, nxpk= 10, iat= -1, 631, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 684, 685, 686, 674, 675, 676, &end # # 93 ASN HB+ 94 VAL HN 6.00 (# 206:10 Unique 2.96, 4.18 A) &rst ixpk= 206, nxpk= 10, iat= -1, 423, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 413, 414, &end # # 94 VAL HB 94 VAL HN 4.20 (# 207:10 Unique 3.34, 3.45 A) &rst ixpk= 207, nxpk= 10, iat= 427, 423, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:208 82 ALA HN 6.00 (# 208:10 Single Ambig) &rst ixpk= 208, nxpk= 10, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 171, 172, 186, 187, 277, 278, &end # # 81 ALA HA 82 ALA HN 4.20 (# 210:10 Unique 3.57, 3.60 A) &rst ixpk= 210, nxpk= 10, iat= 212, 220, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:211 82 ALA HN 2.80 (# 211:10 Single Ambig) &rst ixpk= 211, nxpk= 10, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 210, 230, &end # # 107 ALA HA 110 ALA HN 4.20 (# 212:10 Unique 3.40, 3.51 A) &rst ixpk= 212, nxpk= 10, iat= 623, 670, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 76 ASP HB+ 77 ARG HN 4.20 (# 213:10 Unique 2.12, 3.57 A) &rst ixpk= 213, nxpk= 10, iat= -1, 143, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 135, 136, &end # # 76 ASP HB- 77 ARG HN 4.20 (# 214:10 Unique 2.12, 3.57 A) &rst ixpk= 214, nxpk= 10, iat= -1, 143, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 135, 136, &end # # 0 AMB 10-2:215 0 AMB 10-1:215 4.20 (# 215:10 Double Ambig) &rst ixpk= 215, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 150, 151, 150, 151, igr2= 143, 167, &end # # 77 ARG HG- 0 AMB 10-1:216 4.20 (# 216:10 Single Ambig) &rst ixpk= 216, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 150, 151, igr2= 143, 167, &end # # 95 SER HB+ 95 SER HN 4.20 (# 217:10 Unique 2.39, 2.78 A) &rst ixpk= 217, nxpk= 10, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 443, 444, &end # # 95 SER HA 95 SER HN 4.20 (# 218:10 Unique 2.80, 2.90 A) &rst ixpk= 218, nxpk= 10, iat= 441, 439, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 94 VAL HB 95 SER HN 4.20 (# 219:10 Unique 2.83, 3.98 A) &rst ixpk= 219, nxpk= 10, iat= 427, 439, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 94 VAL MGY 95 SER HN 4.20 (# 220:10 Unique 2.31, 3.98 A) &rst ixpk= 220, nxpk= 10, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 429, 430, 431, 433, 434, 435, &end # # 0 AMB 10-2:221 79 GLN HN 4.20 (# 221:10 Single Ambig) &rst ixpk= 221, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 189, 190, 174, 175, &end # # 79 GLN HG+ 79 GLN HN 4.20 (# 222:10 Unique 2.17, 3.01 A) &rst ixpk= 222, nxpk= 10, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 189, 190, &end # # 80 SER HN 79 GLN HN 4.20 (# 224:10 Unique 2.39, 2.74 A) &rst ixpk= 224, nxpk= 10, iat= 199, 182, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:225 86 TRP HN 4.20 (# 225:10 Single Ambig) &rst ixpk= 225, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 280, 281, 635, 636, &end # # 87 ALA MB 86 TRP HN 6.00 (# 226:10 Unique 4.83, 5.60 A) &rst ixpk= 226, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 316, 317, 318, &end # # 0 AMB 10-2:227 86 TRP HN 4.20 (# 227:10 Single Ambig) &rst ixpk= 227, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 232, 356, 357, &end # # 84 ARG HA 86 TRP HN 6.00 (# 228:10 Unique 4.67, 4.76 A) &rst ixpk= 228, nxpk= 10, iat= 251, 288, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 85 GLU HA 86 TRP HN 4.20 (# 229:10 Unique 3.57, 3.63 A) &rst ixpk= 229, nxpk= 10, iat= 275, 288, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 108 TYR HE 86 TRP HN 6.00 (# 230:10 Unique 4.17, 6.78 A) &rst ixpk= 230, nxpk= 10, iat= -1, 288, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 641, 646, &end # # 86 TRP HE3 86 TRP HN 6.00 (# 231:10 Unique 4.58, 4.67 A) &rst ixpk= 231, nxpk= 10, iat= 307, 288, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:232 105 ILE HN 6.00 (# 232:10 Single Ambig) &rst ixpk= 232, nxpk= 10, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 564, 611, 548, &end # # 102 ALA HA 105 ILE HN 4.20 (# 233:10 Unique 3.07, 3.12 A) &rst ixpk= 233, nxpk= 10, iat= 554, 590, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 104 VAL HA 105 ILE HN 6.00 (# 234:10 Unique 3.52, 3.56 A) &rst ixpk= 234, nxpk= 10, iat= 576, 590, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:235 105 ILE HN 2.80 (# 235:10 Single Ambig) &rst ixpk= 235, nxpk= 10, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 600, 601, 580, 581, 582, 584, 585, 586, &end # # 99 ARG HA 99 ARG HN 4.20 (# 236:10 Unique 2.28, 2.88 A) &rst ixpk= 236, nxpk= 10, iat= 497, 495, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 99 ARG HG+ 99 ARG HN 4.20 (# 237:10 Unique 2.36, 3.53 A) &rst ixpk= 237, nxpk= 10, iat= -1, 495, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 502, 503, &end # # 114 GLU HG+ 114 GLU HN 6.00 (# 239:10 Unique 2.33, 3.76 A) &rst ixpk= 239, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 730, 731, &end # # 114 GLU HG- 114 GLU HN 6.00 (# 240:10 Unique 2.33, 3.76 A) &rst ixpk= 240, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 730, 731, &end # # 113 LEU HB- 114 GLU HN 4.20 (# 241:10 Unique 2.43, 3.31 A) &rst ixpk= 241, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 708, 709, &end # # 113 LEU HB+ 114 GLU HN 4.20 (# 242:10 Unique 2.43, 3.31 A) &rst ixpk= 242, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 708, 709, &end # # 83 ILE MD1 83 ILE HN 4.20 (# 244:10 Unique 3.53, 4.37 A) &rst ixpk= 244, nxpk= 10, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 243, 244, 245, &end # # 83 ILE HG1+ 83 ILE HN 4.20 (# 245:10 Unique 2.20, 2.97 A) &rst ixpk= 245, nxpk= 10, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 240, 241, &end # # 83 ILE HA 83 ILE HN 4.20 (# 246:10 Unique 2.87, 2.89 A) &rst ixpk= 246, nxpk= 10, iat= 232, 230, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:247 83 ILE HN 6.00 (# 247:10 Single Ambig) &rst ixpk= 247, nxpk= 10, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 201, 203, 204, &end # # 82 ALA HA 83 ILE HN 4.20 (# 248:10 Unique 3.58, 3.61 A) &rst ixpk= 248, nxpk= 10, iat= 222, 230, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 84 ARG HA 84 ARG HN 4.20 (# 249:10 Unique 2.85, 2.88 A) &rst ixpk= 249, nxpk= 10, iat= 251, 249, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 83 ILE HA 84 ARG HN 6.00 (# 250:10 Unique 3.55, 3.59 A) &rst ixpk= 250, nxpk= 10, iat= 232, 249, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 81 ALA HA 84 ARG HN 6.00 (# 251:10 Unique 3.08, 3.46 A) &rst ixpk= 251, nxpk= 10, iat= 212, 249, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 84 ARG HG+ 84 ARG HN 6.00 (# 252:10 Unique 2.19, 4.17 A) &rst ixpk= 252, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 256, 257, &end # # 83 ILE MG2 84 ARG HN 6.00 (# 253:10 Unique 3.50, 4.36 A) &rst ixpk= 253, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 236, 237, 238, &end # # 0 AMB 10-2:254 84 ARG HN 6.00 (# 254:10 Single Ambig) &rst ixpk= 254, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15, igr1= 429, 430, 431, 433, 434, 435, 525, 526, 527, &end # # 0 AMB 10-2:255 84 ARG HN 6.00 (# 255:10 Single Ambig) &rst ixpk= 255, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 7.85, r4= 8.35, igr1= 532, 533, 534, 529, 530, &end # # 75 ILE HG1- 75 ILE HN 4.20 (# 256:10 Unique 2.14, 3.50 A) &rst ixpk= 256, nxpk= 10, iat= -1, 112, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 122, 123, &end # # 74 ALA MB 75 ILE HN 6.00 (# 257:10 Unique 2.46, 3.82 A) &rst ixpk= 257, nxpk= 10, iat= -1, 112, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 106, 107, 108, &end # # 75 ILE HG1+ 75 ILE HN 4.20 (# 258:10 Unique 2.14, 3.50 A) &rst ixpk= 258, nxpk= 10, iat= -1, 112, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 122, 123, &end # # 75 ILE MG2 75 ILE HN 6.00 (# 259:10 Unique 2.53, 4.52 A) &rst ixpk= 259, nxpk= 10, iat= -1, 112, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 118, 119, 120, &end # # 75 ILE HA 75 ILE HN 4.20 (# 260:10 Unique 2.25, 2.91 A) &rst ixpk= 260, nxpk= 10, iat= 114, 112, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:261 111 ALA HN 6.00 (# 261:10 Single Ambig) &rst ixpk= 261, nxpk= 10, iat= -1, 680, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 672, 692, &end # # 108 TYR HA 111 ALA HN 6.00 (# 262:10 Unique 3.39, 3.55 A) &rst ixpk= 262, nxpk= 10, iat= 633, 680, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:263 85 GLU HN 4.20 (# 263:10 Single Ambig) &rst ixpk= 263, nxpk= 10, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 214, 215, 216, 234, 224, 225, 226, &end # # 84 ARG HA 85 GLU HN 6.00 (# 264:10 Unique 3.59, 3.61 A) &rst ixpk= 264, nxpk= 10, iat= 251, 273, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 108 TYR HD 109 HIS HN 6.00 (# 265:10 Unique 2.83, 4.25 A) &rst ixpk= 265, nxpk= 10, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 639, 648, &end # # 106 ASP HA 109 HIS HN 6.00 (# 266:10 Unique 3.34, 3.40 A) &rst ixpk= 266, nxpk= 10, iat= 611, 652, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 109 HIS HA 109 HIS HN 4.20 (# 267:10 Unique 2.86, 2.87 A) &rst ixpk= 267, nxpk= 10, iat= 654, 652, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 102 ALA HA 106 ASP HN 6.00 (# 268:10 Unique 3.68, 3.79 A) &rst ixpk= 268, nxpk= 10, iat= 554, 609, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 105 ILE HA 106 ASP HN 6.00 (# 269:10 Unique 3.61, 3.62 A) &rst ixpk= 269, nxpk= 10, iat= 592, 609, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 108 TYR HB- 109 HIS HN 6.00 (# 270:10 Unique 2.52, 3.29 A) &rst ixpk= 270, nxpk= 10, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 635, 636, &end # # 108 TYR HA 109 HIS HN 6.00 (# 271:10 Unique 3.62, 3.63 A) &rst ixpk= 271, nxpk= 10, iat= 633, 652, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:272 109 HIS HN 6.00 (# 272:10 Single Ambig) &rst ixpk= 272, nxpk= 10, iat= -1, 652, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 674, 675, 676, 684, 685, 686, 708, 709, &end # # 0 AMB 10-2:273 106 ASP HN 4.20 (# 273:10 Single Ambig) &rst ixpk= 273, nxpk= 10, iat= -1, 609, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16, igr1= 596, 597, 598, 603, 604, 605, &end # # 0 AMB 10-2:274 0 AMB 10-1:274 6.00 (# 274:10 Double Ambig) &rst ixpk= 274, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21, igr1= 596, 597, 598, 713, 714, 715, 717, 718, 719, igr2= 652, 738, &end # # 105 ILE HB 106 ASP HN 4.20 (# 275:10 Unique 2.61, 2.63 A) &rst ixpk= 275, nxpk= 10, iat= 594, 609, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 114 GLU HA 115 HIS HN 4.20 (# 276:10 Unique 2.07, 2.70 A) &rst ixpk= 276, nxpk= 10, iat= 725, 738, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 115 HIS HB- 115 HIS HN 6.00 (# 277:10 Unique 2.15, 2.97 A) &rst ixpk= 277, nxpk= 10, iat= -1, 738, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 742, 743, &end # # 115 HIS HA 115 HIS HN 6.00 (# 278:10 Unique 2.21, 2.73 A) &rst ixpk= 278, nxpk= 10, iat= 740, 738, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 92 HIS HB+ 92 HIS HN 4.20 (# 279:10 Unique 2.36, 2.95 A) &rst ixpk= 279, nxpk= 10, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 395, 396, &end # # 91 GLY HA- 92 HIS HN 6.00 (# 280:10 Unique 3.04, 3.30 A) &rst ixpk= 280, nxpk= 10, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 386, 387, &end # # 91 GLY HA+ 92 HIS HN 6.00 (# 281:10 Unique 3.04, 3.30 A) &rst ixpk= 281, nxpk= 10, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 386, 387, &end # # 88 ARG HA 92 HIS HN 6.00 (# 282:10 Unique 3.71, 4.03 A) &rst ixpk= 282, nxpk= 10, iat= 324, 391, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 92 HIS HA 92 HIS HN 4.20 (# 283:10 Unique 2.95, 2.97 A) &rst ixpk= 283, nxpk= 10, iat= 393, 391, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 87 ALA HA 92 HIS HN 6.00 (# 285:10 Unique 3.08, 3.45 A) &rst ixpk= 285, nxpk= 10, iat= 314, 391, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 91 GLY HN 92 HIS HN 4.20 (# 286:10 Unique 2.53, 2.69 A) &rst ixpk= 286, nxpk= 10, iat= 384, 391, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:287 92 HIS HN 6.00 (# 287:10 Single Ambig) &rst ixpk= 287, nxpk= 10, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 405, 379, 380, &end # # 89 ARG HD+ 89 ARG HN 6.00 (# 288:10 Unique 2.91, 4.35 A) &rst ixpk= 288, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 356, 357, &end # # 86 TRP HA 89 ARG HN 4.20 (# 289:10 Unique 3.51, 3.61 A) &rst ixpk= 289, nxpk= 10, iat= 290, 346, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 89 ARG HG- 89 ARG HN 4.20 (# 290:10 Unique 2.41, 3.21 A) &rst ixpk= 290, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 353, 354, &end # # 0 AMB 10-2:291 88 ARG HN 6.00 (# 291:10 Single Ambig) &rst ixpk= 291, nxpk= 10, iat= -1, 322, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 314, 292, 293, &end # # 0 AMB 10-2:292 88 ARG HN 6.00 (# 292:10 Single Ambig) &rst ixpk= 292, nxpk= 10, iat= -1, 322, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 251, 386, 387, &end # # 95 SER HA 96 THR HN 4.20 (# 293:10 Unique 2.19, 2.32 A) &rst ixpk= 293, nxpk= 10, iat= 441, 450, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 0 AMB 10-2:294 96 THR HN 6.00 (# 294:10 Single Ambig) &rst ixpk= 294, nxpk= 10, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 452, 443, 444, &end # # 96 THR MG2 96 THR HN 6.00 (# 295:10 Unique 2.38, 3.37 A) &rst ixpk= 295, nxpk= 10, iat= -1, 450, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 456, 457, 458, &end # # 89 ARG HB+ 90 ASN HN 4.20 (# 296:10 Unique 2.73, 3.37 A) &rst ixpk= 296, nxpk= 10, iat= -1, 370, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 350, 351, &end # # 90 ASN HB+ 90 ASN HN 4.20 (# 297:10 Unique 2.34, 3.02 A) &rst ixpk= 297, nxpk= 10, iat= -1, 370, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 374, 375, &end # # 87 ALA HA 90 ASN HN 6.00 (# 298:10 Unique 3.27, 3.47 A) &rst ixpk= 298, nxpk= 10, iat= 314, 370, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 89 ARG HA 90 ASN HN 4.20 (# 299:10 Unique 3.43, 3.52 A) &rst ixpk= 299, nxpk= 10, iat= 348, 370, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 90 ASN HA 90 ASN HN 4.20 (# 300:10 Unique 2.95, 2.97 A) &rst ixpk= 300, nxpk= 10, iat= 372, 370, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 92 HIS HN 90 ASN HN 6.00 (# 301:10 Unique 3.62, 3.79 A) &rst ixpk= 301, nxpk= 10, iat= 391, 370, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 88 ARG HN 90 ASN HN 6.00 (# 302:10 Unique 3.97, 4.17 A) &rst ixpk= 302, nxpk= 10, iat= 322, 370, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 90 ASN HB- 0 AMB 10-1:303 4.20 (# 303:10 Single Ambig) &rst ixpk= 303, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 374, 375, igr2= 379, 380, 379, 380, &end # # 0 AMB 10-2:304 0 AMB 10-1:304 4.20 (# 304:10 Double Ambig) &rst ixpk= 304, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 350, 351, 350, 351, igr2= 379, 380, 379, 380, &end # # 0 AMB 10-2:305 0 AMB 10-1:305 4.20 (# 305:10 Double Ambig) &rst ixpk= 305, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1= 350, 351, 350, 351, igr2= 379, 380, 379, 380, &end # # 90 ASN HB- 0 AMB 10-1:306 4.20 (# 306:10 Single Ambig) &rst ixpk= 306, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 374, 375, igr2= 379, 380, 379, 380, &end # # 0 AMB 10-2:307 0 AMB 10-1:307 6.00 (# 307:10 Double Ambig) &rst ixpk= 307, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 374, 375, 374, 375, igr2= 379, 380, 379, 380, &end # # 0 AMB 10-2:308 0 AMB 10-1:308 6.00 (# 308:10 Double Ambig) &rst ixpk= 308, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 374, 375, 374, 375, igr2= 379, 380, 379, 380, &end # # 86 TRP HA 0 AMB 10-1:309 6.00 (# 309:10 Single Ambig) &rst ixpk= 309, nxpk= 10, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 379, 380, 379, 380, &end # # 86 TRP HA 0 AMB 10-1:310 6.00 (# 310:10 Single Ambig) &rst ixpk= 310, nxpk= 10, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 379, 380, 379, 380, &end # # 0 AMB 10-2:311 0 AMB 10-1:311 4.20 (# 311:10 Double Ambig) &rst ixpk= 311, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 370, 301, igr2= 379, 380, 379, 380, 379, 380, &end # # 86 TRP HZ2 0 AMB 10-1:312 4.20 (# 312:10 Single Ambig) &rst ixpk= 312, nxpk= 10, iat= 301, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr2= 379, 380, 379, 380, &end # # 0 AMB 10-2:313 80 SER HN 8.00 (# 313:10 Single Ambig) &rst ixpk= 313, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 8.98, r4= 9.48, igr1= 145, 212, &end # # 0 AMB 10-2:314 80 SER HN 6.00 (# 314:10 Single Ambig) &rst ixpk= 314, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 174, 175, 189, 190, &end # # 0 AMB 10-2:315 80 SER HN 6.00 (# 315:10 Single Ambig) &rst ixpk= 315, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 8.30, r4= 8.80, igr1= 214, 215, 216, 234, 224, 225, 226, &end # # 75 ILE MG2 80 SER HN 6.00 (# 316:10 Unique 2.48, 5.34 A) &rst ixpk= 316, nxpk= 10, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 118, 119, 120, &end # # 102 ALA HA 103 ASP HN 6.00 (# 317:10 Unique 3.53, 3.55 A) &rst ixpk= 317, nxpk= 10, iat= 554, 562, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:318 103 ASP HN 4.20 (# 318:10 Single Ambig) &rst ixpk= 318, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 545, 546, 542, 543, &end # # 101 PRO HB+ 103 ASP HN 6.00 (# 319:10 Unique 2.83, 3.51 A) &rst ixpk= 319, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 545, 546, &end # # 0 AMB 10-2:320 103 ASP HN 6.00 (# 320:10 Single Ambig) &rst ixpk= 320, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1= 580, 581, 582, 584, 585, 586, 600, 601, &end # # 93 ASN HB+ 93 ASN HD2+ 6.00 (# 321:10 Unique 2.26, 3.16 A) &rst ixpk= 321, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 413, 414, igr2= 418, 419, &end # # 93 ASN HB- 93 ASN HD2+ 6.00 (# 322:10 Unique 2.26, 3.16 A) &rst ixpk= 322, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 413, 414, igr2= 418, 419, &end # # 79 GLN HG+ 79 GLN HE2+ 6.00 (# 326:10 Unique 2.31, 3.31 A) &rst ixpk= 326, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 189, 190, igr2= 194, 195, &end # # 79 GLN HG- 79 GLN HE2+ 6.00 (# 327:10 Unique 2.31, 3.31 A) &rst ixpk= 327, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 189, 190, igr2= 194, 195, &end # # 0 AMB 10-2:328 0 AMB 10-1:328 6.00 (# 328:10 Double Ambig) &rst ixpk= 328, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02, igr1= 186, 187, 171, 172, igr2= 194, 195, 194, 195, &end # # 0 AMB 10-2:330 86 TRP HE1 4.20 (# 330:10 Single Ambig) &rst ixpk= 330, nxpk= 10, iat= -1, 298, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79, igr1= 379, 380, 379, 380, &end # # 111 ALA HA 112 THR HN 4.20 (# 331:10 Unique 3.53, 3.59 A) &rst ixpk= 331, nxpk= 10, iat= 682, 690, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 70 ARG HA 72 ARG HN 6.00 (# 334:10 Unique 3.53, 5.27 A) &rst ixpk= 334, nxpk= 10, iat= 42, 71, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:335 72 ARG HN 6.00 (# 335:10 Single Ambig) &rst ixpk= 335, nxpk= 10, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 75, 76, 44, 45, &end # # 83 ILE MG2 83 ILE HN 6.00 (# 337:10 Unique 4.40, 4.58 A) &rst ixpk= 337, nxpk= 10, iat= -1, 230, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 236, 237, 238, &end # # 89 ARG HG+ 88 ARG HN 6.00 (# 338:10 Unique 4.72, 5.74 A) &rst ixpk= 338, nxpk= 10, iat= -1, 322, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 353, 354, &end # # 94 VAL MGY 94 VAL HN 6.00 (# 339:10 Unique 2.62, 4.19 A) &rst ixpk= 339, nxpk= 10, iat= -1, 423, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59, igr1= 429, 430, 431, 433, 434, 435, &end # # 96 THR HB 96 THR HN 6.00 (# 340:10 Unique 3.59, 3.64 A) &rst ixpk= 340, nxpk= 10, iat= 454, 450, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 97 ARG HA 97 ARG HN 6.00 (# 341:10 Unique 2.88, 2.99 A) &rst ixpk= 341, nxpk= 10, iat= 466, 464, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 0 AMB 10-2:342 97 ARG HN 6.00 (# 342:10 Single Ambig) &rst ixpk= 342, nxpk= 10, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 443, 444, 452, &end # # 97 ARG HB- 97 ARG HN 6.00 (# 343:10 Unique 2.41, 3.20 A) &rst ixpk= 343, nxpk= 10, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 468, 469, &end # # 97 ARG HG+ 97 ARG HN 6.00 (# 344:10 Unique 2.33, 3.71 A) &rst ixpk= 344, nxpk= 10, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 471, 472, &end # # 97 ARG HB+ 97 ARG HN 6.00 (# 345:10 Unique 2.41, 3.20 A) &rst ixpk= 345, nxpk= 10, iat= -1, 464, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 468, 469, &end # # 0 AMB 10-2:346 100 ILE HN 4.20 (# 346:10 Single Ambig) &rst ixpk= 346, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56, igr1= 525, 526, 527, 429, 430, 431, 433, 434, 435, &end # # 0 AMB 10-2:347 105 ILE HN 6.00 (# 347:10 Single Ambig) &rst ixpk= 347, nxpk= 10, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 613, 614, 566, 567, &end # # 0 AMB 10-2:348 114 GLU HN 6.00 (# 348:10 Single Ambig) &rst ixpk= 348, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58, igr1= 713, 714, 715, 717, 718, 719, 713, 714, 715, 717, 718, 719, &end # # 84 ARG HN 83 ILE HN 2.80 (# 349:10 Unique 2.52, 2.73 A) &rst ixpk= 349, nxpk= 10, iat= 249, 230, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 10-2:350 107 ALA HN 2.80 (# 350:10 Single Ambig) &rst ixpk= 350, nxpk= 10, iat= -1, 621, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 609, 631, &end # # 112 THR HN 110 ALA HN 6.00 (# 351:10 Unique 4.24, 4.32 A) &rst ixpk= 351, nxpk= 10, iat= 690, 670, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 113 LEU HG 113 LEU HN 4.20 (# 352:10 Unique 2.24, 3.67 A) &rst ixpk= 352, nxpk= 10, iat= 711, 704, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 86 TRP HE1 0 AMB 10-1:356 6.00 (# 356:10 Single Ambig) &rst ixpk= 356, nxpk= 10, iat= 298, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 379, 380, 379, 380, &end # # 86 TRP HE1 0 AMB 10-1:357 6.00 (# 357:10 Single Ambig) &rst ixpk= 357, nxpk= 10, iat= 298, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr2= 379, 380, 379, 380, &end # # 93 ASN HB+ 93 ASN HD2- 6.00 (# 358:10 Unique 2.26, 3.16 A) &rst ixpk= 358, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 413, 414, igr2= 418, 419, &end # # 93 ASN HB- 93 ASN HD2- 6.00 (# 359:10 Unique 2.26, 3.16 A) &rst ixpk= 359, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 413, 414, igr2= 418, 419, &end # # 84 ARG HB+ 84 ARG HN 2.80 (# 360:10 Unique 2.27, 2.63 A) &rst ixpk= 360, nxpk= 10, iat= -1, 249, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 253, 254, &end # # 78 GLU HA 79 GLN HN 4.20 (# 361:10 Unique 2.17, 3.35 A) &rst ixpk= 361, nxpk= 10, iat= 169, 182, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 84 ARG HB+ 85 GLU HN 4.20 (# 362:10 Unique 2.34, 3.14 A) &rst ixpk= 362, nxpk= 10, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21, igr1= 253, 254, &end # # 113 LEU HG 114 GLU HN 4.20 (# 363:10 Unique 3.34, 3.93 A) &rst ixpk= 363, nxpk= 10, iat= 711, 723, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 109 HIS HB+ 114 GLU HN 6.00 (# 364:10 Unique 5.99, 6.77 A) &rst ixpk= 364, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 656, 657, &end # # 0 AMB 10-2:365 114 GLU HN 6.00 (# 365:10 Single Ambig) &rst ixpk= 365, nxpk= 10, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr1= 694, 654, &end
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