NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
15952 | 1z6h | 6599 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
# 35 BTL HN3 35 BTL H62 4.5 &rst ixpk= 0, nxpk= 0, iat= 553, 548, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, &end # # 35 BTL HN3 35 BTL H63 2.8 &rst ixpk= 0, nxpk= 0, iat= 553, 549, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL HN3 35 BTL H5 2.8 &rst ixpk= 0, nxpk= 0, iat= 553, 551, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL HN3 35 BTL H4 4.5 &rst ixpk= 0, nxpk= 0, iat= 553, 559, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL HN2 35 BTL H72 2.8 &rst ixpk= 0, nxpk= 0, iat= 557, 542, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL HN2 35 BTL H73 2.8 &rst ixpk= 0, nxpk= 0, iat= 557, 543, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL HN2 35 BTL H4 2.8 &rst ixpk= 0, nxpk= 0, iat= 557, 559, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H5 35 BTL H62 2.8 &rst ixpk= 0, nxpk= 0, iat= 551, 548, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H5 35 BTL H63 2.8 &rst ixpk= 0, nxpk= 0, iat= 551, 549, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H5 35 BTL H4 2.8 &rst ixpk= 0, nxpk= 0, iat= 551, 559, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H2 35 BTL H82 3.5 &rst ixpk= 0, nxpk= 0, iat= 545, 539, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H2 35 BTL H83 2.8 &rst ixpk= 0, nxpk= 0, iat= 545, 540, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H2 35 BTL H73 2.8 &rst ixpk= 0, nxpk= 0, iat= 545, 543, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H4 35 BTL H62 3.5 &rst ixpk= 0, nxpk= 0, iat= 559, 548, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H2 35 BTL H62 3.5 &rst ixpk= 0, nxpk= 0, iat= 545, 548, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H102 35 BTL H83 4.5 &rst ixpk= 0, nxpk= 0, iat= 533, 540, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H103 35 BTL H83 4.5 &rst ixpk= 0, nxpk= 0, iat= 534, 540, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H102 35 BTL H92 2.8 &rst ixpk= 0, nxpk= 0, iat= 533, 536, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H103 35 BTL H92 3.5 &rst ixpk= 0, nxpk= 0, iat= 534, 536, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H73 35 BTL H82 4.5 &rst ixpk= 0, nxpk= 0, iat= 543, 539, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H92 35 BTL H82 5.5 &rst ixpk= 0, nxpk= 0, iat= 536, 539, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H4 35 BTL H63 4.5 &rst ixpk= 0, nxpk= 0, iat= 559, 549, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H2 35 BTL H63 4.5 &rst ixpk= 0, nxpk= 0, iat= 545, 549, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H4 35 BTL H5 2.8 &rst ixpk= 0, nxpk= 0, iat= 559, 551, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H63 35 BTL H5 2.8 &rst ixpk= 0, nxpk= 0, iat= 549, 551, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H62 35 BTL H2 3.5 &rst ixpk= 0, nxpk= 0, iat= 548, 545, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H62 35 BTL H5 2.8 &rst ixpk= 0, nxpk= 0, iat= 548, 551, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H92 35 BTL H102 3.5 &rst ixpk= 0, nxpk= 0, iat= 536, 533, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H92 35 BTL H103 3.5 &rst ixpk= 0, nxpk= 0, iat= 536, 534, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H73 35 BTL H2 2.8 &rst ixpk= 0, nxpk= 0, iat= 543, 545, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H83 35 BTL H2 2.8 &rst ixpk= 0, nxpk= 0, iat= 540, 545, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 35 BTL H82 35 BTL H2 4.5 &rst ixpk= 0, nxpk= 0, iat= 539, 545, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H83 35 BTL H102 4.5 &rst ixpk= 0, nxpk= 0, iat= 540, 533, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL H82 35 BTL H73 3.5 &rst ixpk= 0, nxpk= 0, iat= 539, 543, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL H63 35 BTL H2 4.5 &rst ixpk= 0, nxpk= 0, iat= 549, 545, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:0 22 ILE QD1 5.50 (# 0:25 Single Ambig) &rst ixpk= 0, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, igr1= 311, 746, igr2= 324, 325, 326, &end # # 0 AMB 25-3:1 22 ILE QD1 5.50 (# 1:25 Single Ambig) &rst ixpk= 1, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 711, 729, 296, igr2= 324, 325, 326, &end # # 0 AMB 25-3:2 22 ILE QD1 5.50 (# 2:25 Single Ambig) &rst ixpk= 2, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 665, 722, 723, igr2= 324, 325, 326, &end # # 26 GLN HB3 22 ILE QD1 5.50 (# 4:25 Preassigned 4.73, 5.86 A) &rst ixpk= 4, nxpk= 25, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 324, 325, 326, &end # # 22 ILE HB 22 ILE QD1 3.50 (# 5:25 Preassigned 2.43, 3.15 A) &rst ixpk= 5, nxpk= 25, iat= 315, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 324, 325, 326, &end # # 22 ILE HG1+ 22 ILE QD1 2.80 (# 7:25 Preassigned 2.35, 2.65 A) &rst ixpk= 7, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 321, 322, igr2= 324, 325, 326, &end # # 42 ALA HN 22 ILE QD1 5.50 (# 8:25 Unique 4.59, 5.76 A) &rst ixpk= 8, nxpk= 25, iat= 663, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 324, 325, 326, &end # # 3 VAL HB 22 ILE QD1 7.00 (# 9:25 Preassigned 5.38, 5.90 A) &rst ixpk= 9, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 324, 325, 326, &end # # 0 AMB 25-3:10 22 ILE QD1 5.50 (# 10:25 Single Ambig) &rst ixpk= 10, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 330, 720, 709, 374, igr2= 324, 325, 326, &end # # 0 AMB 25-3:11 22 ILE QD1 5.50 (# 11:25 Single Ambig) &rst ixpk= 11, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 685, 386, igr2= 324, 325, 326, &end # # 26 GLN HE22 22 ILE QD1 5.50 (# 12:25 Preassigned 5.73, 6.63 A) &rst ixpk= 12, nxpk= 25, iat= 387, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 324, 325, 326, &end # # 22 ILE HA 22 ILE QD1 4.50 (# 13:25 Preassigned 4.73, 5.13 A) &rst ixpk= 13, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 324, 325, 326, &end # # 0 AMB 25-3:14 22 ILE QD1 5.50 (# 14:25 Single Ambig) &rst ixpk= 14, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 410, 231, igr2= 324, 325, 326, &end # # 42 ALA QB 22 ILE QD1 2.80 (# 15:25 Preassigned 2.29, 3.85 A) &rst ixpk= 15, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 667, 668, 669, igr2= 324, 325, 326, &end # # 68 LEU HB2 22 ILE QD1 5.50 (# 16:25 Preassigned 5.28, 6.38 A) &rst ixpk= 16, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 324, 325, 326, &end # # 44 ARG HG- 22 ILE QD1 5.50 (# 17:25 Preassigned 4.32, 6.42 A) &rst ixpk= 17, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 692, 693, igr2= 324, 325, 326, &end # # 22 ILE HG1- 22 ILE QD1 3.50 (# 18:25 Preassigned 2.35, 2.65 A) &rst ixpk= 18, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 321, 322, igr2= 324, 325, 326, &end # # 48 VAL QG2 22 ILE QD1 2.80 (# 19:25 Preassigned 2.36, 4.07 A) &rst ixpk= 19, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 756, 757, 758, igr2= 324, 325, 326, &end # # 0 AMB 25-3:20 30 ILE QD1 5.50 (# 20:25 Single Ambig) &rst ixpk= 20, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 615, 616, 424, igr2= 445, 446, 447, &end # # 31 LEU HN 30 ILE QD1 5.50 (# 22:25 Preassigned 5.57, 6.08 A) &rst ixpk= 22, nxpk= 25, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 30 ILE HN 30 ILE QD1 5.50 (# 23:25 Preassigned 4.80, 5.28 A) &rst ixpk= 23, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 40 ILE HN 30 ILE QD1 5.50 (# 24:25 Unique 5.76, 6.06 A) &rst ixpk= 24, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 13 LYS HN 30 ILE QD1 5.50 (# 25:25 Preassigned 4.42, 5.38 A) &rst ixpk= 25, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 0 AMB 25-3:26 30 ILE QD1 4.50 (# 26:25 Single Ambig) &rst ixpk= 26, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 220, 161, 167, igr2= 445, 446, 447, &end # # 12 TRP HZ3 30 ILE QD1 4.50 (# 27:25 Preassigned 4.36, 5.59 A) &rst ixpk= 27, nxpk= 25, iat= 165, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 445, 446, 447, &end # # 39 PRO HA 30 ILE QD1 5.50 (# 29:25 Preassigned 4.24, 4.90 A) &rst ixpk= 29, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 0 AMB 25-3:30 30 ILE QD1 4.50 (# 30:25 Single Ambig) &rst ixpk= 30, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 434, 174, igr2= 445, 446, 447, &end # # 39 PRO HB+ 30 ILE QD1 5.50 (# 31:25 Preassigned 4.28, 5.77 A) &rst ixpk= 31, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 621, 622, igr2= 445, 446, 447, &end # # 13 LYS HE+ 30 ILE QD1 5.50 (# 32:25 Preassigned 2.08, 3.15 A) &rst ixpk= 32, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 185, 186, igr2= 445, 446, 447, &end # # 37 GLU QB 30 ILE QD1 5.50 (# 33:25 Preassigned 5.19, 7.38 A) &rst ixpk= 33, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 584, 585, igr2= 445, 446, 447, &end # # 30 ILE HB 30 ILE QD1 3.50 (# 34:25 Preassigned 2.48, 3.19 A) &rst ixpk= 34, nxpk= 25, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 445, 446, 447, &end # # 30 ILE HG1+ 30 ILE QD1 2.80 (# 36:25 Preassigned 2.35, 2.66 A) &rst ixpk= 36, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 442, 443, igr2= 445, 446, 447, &end # # 0 AMB 25-3:37 30 ILE QD1 4.50 (# 37:25 Single Ambig) &rst ixpk= 37, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 182, 183, 177, igr2= 445, 446, 447, &end # # 13 LYS HG- 30 ILE QD1 4.50 (# 39:25 Preassigned 3.66, 5.52 A) &rst ixpk= 39, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 179, 180, igr2= 445, 446, 447, &end # # 13 LYS HG+ 30 ILE QD1 5.50 (# 40:25 Preassigned 3.66, 5.52 A) &rst ixpk= 40, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 179, 180, igr2= 445, 446, 447, &end # # 39 PRO HB- 30 ILE QD1 5.50 (# 41:25 Preassigned 4.28, 5.77 A) &rst ixpk= 41, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 621, 622, igr2= 445, 446, 447, &end # # 38 ILE HN 38 ILE QD1 5.50 (# 42:25 Preassigned 2.61, 5.05 A) &rst ixpk= 42, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 33 SER HN 38 ILE QD1 5.50 (# 43:25 Preassigned 3.64, 5.75 A) &rst ixpk= 43, nxpk= 25, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 36 MET HN 38 ILE QD1 5.50 (# 44:25 Unique 4.91, 6.69 A) &rst ixpk= 44, nxpk= 25, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 32 GLU HA 38 ILE QD1 5.50 (# 45:25 Preassigned 4.10, 6.68 A) &rst ixpk= 45, nxpk= 25, iat= 472, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 38 ILE HA 38 ILE QD1 4.50 (# 46:25 Preassigned 3.93, 4.84 A) &rst ixpk= 46, nxpk= 25, iat= 597, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 608, 609, 610, &end # # 38 GLU HA 37 ILE QD1 5.50 (# 47:25 Preassigned 2.78, 5.99 A) &rst ixpk= 47, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 39 PRO HD- 38 ILE QD1 5.50 (# 48:25 Preassigned 5.69, 6.90 A) &rst ixpk= 48, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 615, 616, igr2= 608, 609, 610, &end # # 33 SER HB2 38 ILE QD1 5.50 (# 49:25 Preassigned 2.24, 3.43 A) &rst ixpk= 49, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 33 SER HB3 38 ILE QD1 4.50 (# 50:25 Preassigned 2.92, 3.94 A) &rst ixpk= 50, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 608, 609, 610, &end # # 36 MET HG- 38 ILE QD1 5.50 (# 51:25 Preassigned 5.44, 7.08 A) &rst ixpk= 51, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 570, 571, igr2= 608, 609, 610, &end # # 7 MET QG 38 ILE QD1 5.50 (# 52:25 Preassigned 2.30, 3.41 A) &rst ixpk= 52, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 88, 89, igr2= 608, 609, 610, &end # # 36 MET HB2 38 ILE QD1 4.50 (# 53:25 Preassigned 2.96, 4.65 A) &rst ixpk= 53, nxpk= 25, iat= 567, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 608, 609, 610, &end # # 7 MET QE 38 ILE QD1 4.50 (# 54:25 Preassigned 2.69, 4.55 A) &rst ixpk= 54, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 92, 93, 94, igr2= 608, 609, 610, &end # # 38 ILE HB 38 ILE QD1 4.50 (# 55:25 Preassigned 2.43, 3.14 A) &rst ixpk= 55, nxpk= 25, iat= 599, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 608, 609, 610, &end # # 31 LEU HB3 38 ILE QD1 5.50 (# 56:25 Preassigned 2.99, 4.47 A) &rst ixpk= 56, nxpk= 25, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 608, 609, 610, &end # # 38 ILE HG1+ 38 ILE QD1 3.50 (# 57:25 Preassigned 2.33, 2.64 A) &rst ixpk= 57, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 605, 606, igr2= 608, 609, 610, &end # # 40 ILE HG1- 38 ILE QD1 5.50 (# 58:25 Preassigned 6.23, 7.33 A) &rst ixpk= 58, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 638, 639, igr2= 608, 609, 610, &end # # 38 ILE HG1- 38 ILE QD1 3.50 (# 59:25 Preassigned 2.33, 2.64 A) &rst ixpk= 59, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 605, 606, igr2= 608, 609, 610, &end # # 0 AMB 25-3:60 38 ILE QD1 4.50 (# 60:25 Single Ambig) &rst ixpk= 60, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 608, 609, 610, &end # # 39 PRO HD+ 38 ILE QD1 5.50 (# 61:25 Preassigned 5.69, 6.90 A) &rst ixpk= 61, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 615, 616, igr2= 608, 609, 610, &end # # 40 PRO HA 39 ILE QD1 5.50 (# 62:25 Preassigned 4.49, 5.26 A) &rst ixpk= 62, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 641, 642, 643, &end # # 0 AMB 25-3:63 0 AMB 25-1:63 5.50 (# 63:25 Double Ambig) &rst ixpk= 63, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 64, 451, igr2= 641, 642, 643, 58, 59, 60, &end # # 30 ILE HN 40 ILE QD1 5.50 (# 64:25 Unique 3.08, 5.96 A) &rst ixpk= 64, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 641, 642, 643, &end # # 5 ILE HN 5 ILE QD1 4.50 (# 65:25 Unique 2.12, 4.24 A) &rst ixpk= 65, nxpk= 25, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 58, 59, 60, &end # # 0 AMB 25-3:66 0 AMB 25-1:66 5.50 (# 66:25 Double Ambig) &rst ixpk= 66, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 434, 937, igr2= 641, 642, 643, 58, 59, 60, &end # # 40 ILE HA 40 ILE QD1 4.50 (# 67:25 Preassigned 2.19, 3.62 A) &rst ixpk= 67, nxpk= 25, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 641, 642, 643, &end # # 31 LEU HB3 0 AMB 25-1:68 4.50 (# 68:25 Single Ambig) &rst ixpk= 68, nxpk= 25, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 641, 642, 643, 58, 59, 60, &end # # 0 AMB 25-3:69 0 AMB 25-1:69 3.50 (# 69:25 Double Ambig) &rst ixpk= 69, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 632,1020, igr2= 641, 642, 643, 58, 59, 60, &end # # 5 ILE HG1- 5 ILE QD1 2.80 (# 70:25 Unique 2.38, 2.66 A) &rst ixpk= 70, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 55, 56, igr2= 58, 59, 60, &end # # 0 AMB 25-3:71 0 AMB 25-1:71 2.80 (# 71:25 Double Ambig) &rst ixpk= 71, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 638, 639, 638, 639, 455, igr2= 641, 642, 643, 58, 59, 60, &end # # 0 AMB 25-3:72 0 AMB 25-1:72 2.80 (# 72:25 Double Ambig) &rst ixpk= 72, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 638, 639,1019, igr2= 641, 642, 643, 58, 59, 60, &end # # 0 AMB 25-3:73 0 AMB 25-1:73 2.80 (# 73:25 Double Ambig) &rst ixpk= 73, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1= 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 641, 642, 643, 58, 59, 60, &end # # 65 LEU HN 5 ILE QD1 7.00 (# 75:25 Preassigned 3.72, 6.27 A) &rst ixpk= 75, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 58, 59, 60, &end # # 5 SER HA 4 ILE QD1 5.50 (# 76:25 Preassigned 3.08, 5.36 A) &rst ixpk= 76, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 58, 59, 60, &end # # 63 ASP HN 5 ILE QD1 7.00 (# 77:25 Preassigned 4.43, 6.75 A) &rst ixpk= 77, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 58, 59, 60, &end # # 5 ILE HA 5 ILE QD1 4.50 (# 78:25 Preassigned 2.12, 3.13 A) &rst ixpk= 78, nxpk= 25, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 58, 59, 60, &end # # 53 LYS QE 5 ILE QD1 5.50 (# 79:25 Preassigned 3.62, 6.97 A) &rst ixpk= 79, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 850, 851, igr2= 58, 59, 60, &end # # 63 ASP HB3 5 ILE QD1 5.50 (# 80:25 Preassigned 2.57, 5.75 A) &rst ixpk= 80, nxpk= 25, iat= 992, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 58, 59, 60, &end # # 6 GLN HG- 40 ILE QD1 5.50 (# 81:25 Preassigned 2.53, 5.66 A) &rst ixpk= 81, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 71, 72, igr2= 641, 642, 643, &end # # 59 VAL HB 5 ILE QD1 4.50 (# 82:25 Preassigned 2.38, 4.22 A) &rst ixpk= 82, nxpk= 25, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 58, 59, 60, &end # # 6 GLN HB3 0 AMB 25-1:83 5.50 (# 83:25 Single Ambig) &rst ixpk= 83, nxpk= 25, iat= 69, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 641, 642, 643, 58, 59, 60, &end # # 5 ILE HB 5 ILE QD1 4.50 (# 84:25 Preassigned 2.32, 3.92 A) &rst ixpk= 84, nxpk= 25, iat= 49, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 58, 59, 60, &end # # 5 ILE HG1+ 5 ILE QD1 2.80 (# 85:25 Preassigned 2.38, 2.66 A) &rst ixpk= 85, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 55, 56, igr2= 58, 59, 60, &end # # 0 AMB 25-3:86 0 AMB 25-1:86 2.80 (# 86:25 Double Ambig) &rst ixpk= 86, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 51, 52, 53, 601, 602, 603, igr2= 58, 59, 60, 641, 642, 643, &end # # 60 ASN HN 5 ILE QD1 5.50 (# 87:25 Preassigned 3.35, 6.08 A) &rst ixpk= 87, nxpk= 25, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 58, 59, 60, &end # # 7 MET HN 0 AMB 25-1:88 5.50 (# 88:25 Single Ambig) &rst ixpk= 88, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 641, 642, 643, 58, 59, 60, &end # # 0 AMB 25-3:89 45 SER HB3 3.50 (# 89:25 Single Ambig) &rst ixpk= 89, nxpk= 25, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 720, 345, 709, &end # # 45 ARG HA 44 SER HB3 7.00 (# 91:25 Preassigned 5.67, 5.74 A) &rst ixpk= 91, nxpk= 25, iat= 687, 714, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 25-3:94 45 SER HB3 5.50 (# 94:25 Single Ambig) &rst ixpk= 94, nxpk= 25, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 350, 315, &end # # 0 AMB 25-3:95 45 SER HB2 3.50 (# 95:25 Single Ambig) &rst ixpk= 95, nxpk= 25, iat= -1, 713, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 709, 720, &end # # 46 GLY HA+ 45 SER HB2 5.50 (# 97:25 Preassigned 4.21, 4.69 A) &rst ixpk= 97, nxpk= 25, iat= -1, 713, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 45 ARG HA 44 SER HB2 5.50 (# 100:25 Preassigned 4.76, 4.84 A) &rst ixpk= 100, nxpk= 25, iat= 687, 713, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 GLY HN 4 SER HB3 5.50 (# 103:25 Preassigned 4.00, 4.15 A) &rst ixpk= 103, nxpk= 25, iat= 980, 39, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 VAL HA 0 AMB 25-1:105 5.50 (# 105:25 Single Ambig) &rst ixpk= 105, nxpk= 25, iat=1001, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 0 AMB 25-3:106 4 SER HB3 5.50 (# 106:25 Single Ambig) &rst ixpk= 106, nxpk= 25, iat= -1, 39, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 49,1003, &end # # 65 LEU HB2 0 AMB 25-1:107 5.50 (# 107:25 Single Ambig) &rst ixpk= 107, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 5 ILE QG2 4 SER HB3 5.50 (# 108:25 Unique 6.15, 6.70 A) &rst ixpk= 108, nxpk= 25, iat= -1, 39, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 64 VAL QG1 0 AMB 25-1:109 5.50 (# 109:25 Single Ambig) &rst ixpk= 109, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1005,1006,1007, igr2= 39, 38, &end # # 65 LEU HN 0 AMB 25-1:110 5.50 (# 110:25 Single Ambig) &rst ixpk= 110, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 4 SER HA 0 AMB 25-1:111 3.50 (# 111:25 Single Ambig) &rst ixpk= 111, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 39, 38, &end # # 0 AMB 25-3:112 0 AMB 25-1:112 5.50 (# 112:25 Double Ambig) &rst ixpk= 112, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 982, 983, 982, 983, igr2= 39, 38, &end # # 61 GLU HA 0 AMB 25-1:113 5.50 (# 113:25 Single Ambig) &rst ixpk= 113, nxpk= 25, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 4 SER HN 0 AMB 25-1:114 5.50 (# 114:25 Single Ambig) &rst ixpk= 114, nxpk= 25, iat= 34, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 38, 39, &end # # 5 ILE HN 0 AMB 25-1:117 4.50 (# 117:25 Single Ambig) &rst ixpk= 117, nxpk= 25, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 39, 38, &end # # 0 AMB 25-3:119 0 AMB 25-1:119 5.50 (# 119:25 Double Ambig) &rst ixpk= 119, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 20, 989, igr2= 38, 39, &end # # 0 AMB 25-3:120 0 AMB 25-1:120 5.50 (# 120:25 Double Ambig) &rst ixpk= 120, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 24, 25, 26,1009,1010,1011, igr2= 38, 39, &end # # 64 VAL QG1 0 AMB 25-1:121 5.50 (# 121:25 Single Ambig) &rst ixpk= 121, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1005,1006,1007, igr2= 39, 38, &end # # 62 GLY HN 0 AMB 25-1:122 5.50 (# 122:25 Single Ambig) &rst ixpk= 122, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 4 SER HN 4 SER HB2 5.50 (# 123:25 Preassigned 2.69, 2.71 A) &rst ixpk= 123, nxpk= 25, iat= 34, 38, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HA 0 AMB 25-1:124 5.50 (# 124:25 Single Ambig) &rst ixpk= 124, nxpk= 25, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 64 VAL HA 0 AMB 25-1:125 5.50 (# 125:25 Single Ambig) &rst ixpk= 125, nxpk= 25, iat=1001, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 0 AMB 25-3:129 0 AMB 25-1:129 5.50 (# 129:25 Double Ambig) &rst ixpk= 129, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 49,1003, igr2= 39, 38, &end # # 65 LEU HN 4 SER HB2 5.50 (# 131:25 Preassigned 5.18, 5.33 A) &rst ixpk= 131, nxpk= 25, iat=1015, 38, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HN 48 VAL HA 2.80 (# 132:25 Preassigned 2.13, 2.18 A) &rst ixpk= 132, nxpk= 25, iat= 762, 748, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 VAL HN 48 VAL HA 4.50 (# 133:25 Preassigned 2.85, 2.88 A) &rst ixpk= 133, nxpk= 25, iat= 746, 748, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU HA 48 VAL HA 4.50 (# 134:25 Preassigned 2.36, 2.46 A) &rst ixpk= 134, nxpk= 25, iat=1070, 748, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:135 48 VAL HA 5.50 (# 135:25 Single Ambig) &rst ixpk= 135, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 766, 731, 772, 773, &end # # 0 AMB 25-3:136 48 VAL HA 5.50 (# 136:25 Single Ambig) &rst ixpk= 136, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1053, 727, &end # # 50 GLU HN 48 VAL HA 5.50 (# 137:25 Preassigned 3.70, 3.78 A) &rst ixpk= 137, nxpk= 25, iat= 784, 748, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HA 48 VAL HA 5.50 (# 138:25 Preassigned 4.46, 4.48 A) &rst ixpk= 138, nxpk= 25, iat= 764, 748, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL HB 48 VAL HA 5.50 (# 139:25 Preassigned 3.03, 3.04 A) &rst ixpk= 139, nxpk= 25, iat= 750, 748, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:140 48 VAL HA 5.50 (# 140:25 Single Ambig) &rst ixpk= 140, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1041, 767, &end # # 48 VAL QG2 48 VAL HA 3.50 (# 141:25 Preassigned 2.53, 3.15 A) &rst ixpk= 141, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 756, 757, 758, &end # # 48 VAL QG1 48 VAL HA 3.50 (# 142:25 Preassigned 2.43, 3.14 A) &rst ixpk= 142, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 752, 753, 754, &end # # 68 LEU QD2 48 VAL HA 3.50 (# 143:25 Preassigned 2.14, 2.70 A) &rst ixpk= 143, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1081,1082,1083, &end # # 0 AMB 25-3:147 47 ILE QD1 5.50 (# 147:25 Single Ambig) &rst ixpk= 147, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 311, 746, igr2= 740, 741, 742, &end # # 21 GLN HN 47 ILE QD1 5.50 (# 148:25 Preassigned 4.20, 5.71 A) &rst ixpk= 148, nxpk= 25, iat= 294, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 740, 741, 742, &end # # 47 ILE HN 47 ILE QD1 5.50 (# 149:25 Preassigned 3.67, 4.90 A) &rst ixpk= 149, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 740, 741, 742, &end # # 0 AMB 25-3:150 47 ILE QD1 3.50 (# 150:25 Single Ambig) &rst ixpk= 150, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 729, 296, igr2= 740, 741, 742, &end # # 20 ASP HA 47 ILE QD1 5.50 (# 151:25 Preassigned 4.83, 6.29 A) &rst ixpk= 151, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 740, 741, 742, &end # # 69 SER QB 47 ILE QD1 7.00 (# 152:25 Preassigned 4.17, 6.50 A) &rst ixpk= 152, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1=1091,1092, igr2= 740, 741, 742, &end # # 21 GLN HG- 47 ILE QD1 5.50 (# 153:25 Preassigned 2.37, 5.49 A) &rst ixpk= 153, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 301, 302, igr2= 740, 741, 742, &end # # 21 GLN HG+ 47 ILE QD1 5.50 (# 154:25 Preassigned 2.37, 5.49 A) &rst ixpk= 154, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 301, 302, igr2= 740, 741, 742, &end # # 21 GLN QB 47 ILE QD1 5.50 (# 155:25 Preassigned 2.50, 4.71 A) &rst ixpk= 155, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 298, 299, igr2= 740, 741, 742, &end # # 47 ILE HB 47 ILE QD1 4.50 (# 156:25 Preassigned 2.59, 3.63 A) &rst ixpk= 156, nxpk= 25, iat= 731, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 740, 741, 742, &end # # 47 ILE HG1- 47 ILE QD1 3.50 (# 157:25 Preassigned 2.37, 2.66 A) &rst ixpk= 157, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 737, 738, igr2= 740, 741, 742, &end # # 47 ILE HG1+ 47 ILE QD1 2.80 (# 159:25 Preassigned 2.37, 2.66 A) &rst ixpk= 159, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 737, 738, igr2= 740, 741, 742, &end # # 47 ILE QG2 47 ILE QD1 2.80 (# 160:25 Preassigned 2.27, 3.68 A) &rst ixpk= 160, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 733, 734, 735, igr2= 740, 741, 742, &end # # 71 SER HA 0 AMB 25-1:163 4.50 (# 163:25 Single Ambig) &rst ixpk= 163, nxpk= 25, iat=1114, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr2=1116,1117,1116,1117, &end # # 69 SER HN 69 SER QB 4.50 (# 168:25 Preassigned 2.40, 3.05 A) &rst ixpk= 168, nxpk= 25, iat=1087, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1091,1092, &end # # 47 ILE HN 69 SER QB 5.50 (# 169:25 Preassigned 2.93, 4.36 A) &rst ixpk= 169, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1091,1092, &end # # 69 SER HA 69 SER QB 3.50 (# 171:25 Preassigned 2.40, 2.74 A) &rst ixpk= 171, nxpk= 25, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2=1091,1092, &end # # 49 LYS HA 69 SER QB 5.50 (# 172:25 Preassigned 4.22, 5.39 A) &rst ixpk= 172, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1091,1092, &end # # 46 GLY HA+ 69 SER QB 7.00 (# 174:25 Preassigned 5.01, 6.42 A) &rst ixpk= 174, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 722, 723, igr2=1091,1092, &end # # 48 VAL HA 69 SER QB 7.00 (# 175:25 Preassigned 5.58, 6.47 A) &rst ixpk= 175, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2=1091,1092, &end # # 0 AMB 25-3:176 69 SER QB 3.50 (# 176:25 Single Ambig) &rst ixpk= 176, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 731, 766, igr2=1091,1092, &end # # 49 LYS HB3 69 SER QB 5.50 (# 177:25 Preassigned 5.27, 6.05 A) &rst ixpk= 177, nxpk= 25, iat= 767, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1091,1092, &end # # 0 AMB 25-3:178 69 SER QB 5.50 (# 178:25 Single Ambig) &rst ixpk= 178, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 769, 770,1072, igr2=1091,1092, &end # # 47 ILE QG2 69 SER QB 5.50 (# 179:25 Preassigned 3.03, 5.17 A) &rst ixpk= 179, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 733, 734, 735, igr2=1091,1092, &end # # 49 LYS HG- 69 SER QB 7.00 (# 180:25 Preassigned 4.17, 6.17 A) &rst ixpk= 180, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 769, 770, igr2=1091,1092, &end # # 65 LEU HN 64 VAL HA 3.50 (# 182:25 Preassigned 2.24, 2.32 A) &rst ixpk= 182, nxpk= 25, iat=1015,1001, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 VAL HN 64 VAL HA 5.50 (# 183:25 Preassigned 2.90, 2.92 A) &rst ixpk= 183, nxpk= 25, iat= 999,1001, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 LEU HN 64 VAL HA 5.50 (# 184:25 Preassigned 4.09, 4.20 A) &rst ixpk= 184, nxpk= 25, iat=1034,1001, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:185 64 VAL HA 5.50 (# 185:25 Single Ambig) &rst ixpk= 185, nxpk= 25, iat= -1,1001, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 39, 38, &end # # 64 VAL HB 64 VAL HA 4.50 (# 186:25 Preassigned 2.50, 2.51 A) &rst ixpk= 186, nxpk= 25, iat=1003,1001, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:187 64 VAL HA 5.50 (# 187:25 Single Ambig) &rst ixpk= 187, nxpk= 25, iat= -1,1001, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1019, 822, 823, &end # # 64 VAL QG2 64 VAL HA 3.50 (# 188:25 Preassigned 3.79, 3.97 A) &rst ixpk= 188, nxpk= 25, iat= -1,1001, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1009,1010,1011, &end # # 64 VAL QG1 64 VAL HA 3.50 (# 190:25 Preassigned 2.34, 2.99 A) &rst ixpk= 190, nxpk= 25, iat= -1,1001, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1005,1006,1007, &end # # 4 SER HN 64 VAL HA 5.50 (# 191:25 Preassigned 5.02, 5.13 A) &rst ixpk= 191, nxpk= 25, iat= 34,1001, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 GLU HA 32 SER HB2 5.50 (# 192:25 Preassigned 4.13, 4.16 A) &rst ixpk= 192, nxpk= 25, iat= 472, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 MET HB2 33 SER HB2 5.50 (# 193:25 Preassigned 2.38, 2.49 A) &rst ixpk= 193, nxpk= 25, iat= 567, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 MET HN 33 SER HB2 5.50 (# 194:25 Preassigned 4.54, 4.59 A) &rst ixpk= 194, nxpk= 25, iat= 496, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HN 33 SER HB2 5.50 (# 195:25 Preassigned 2.47, 2.56 A) &rst ixpk= 195, nxpk= 25, iat= 485, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HA 33 SER HB2 3.50 (# 196:25 Preassigned 3.00, 3.01 A) &rst ixpk= 196, nxpk= 25, iat= 487, 489, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 GLY HA- 33 SER HB2 5.50 (# 197:25 Preassigned 4.61, 4.88 A) &rst ixpk= 197, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 38 ILE HG1+ 33 SER HB2 5.50 (# 200:25 Preassigned 2.48, 3.49 A) &rst ixpk= 200, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 38 ILE QD1 33 SER HB2 4.50 (# 201:25 Preassigned 2.24, 3.43 A) &rst ixpk= 201, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 608, 609, 610, &end # # 9 GLY HA+ 33 SER HB2 5.50 (# 202:25 Preassigned 4.61, 4.88 A) &rst ixpk= 202, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 7 MET QE 33 SER HB2 5.50 (# 203:25 Preassigned 3.24, 4.38 A) &rst ixpk= 203, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 92, 93, 94, &end # # 31 LEU HB3 33 SER HB2 5.50 (# 204:25 Preassigned 3.58, 3.68 A) &rst ixpk= 204, nxpk= 25, iat= 456, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HN 33 SER HB3 4.50 (# 205:25 Preassigned 3.59, 3.66 A) &rst ixpk= 205, nxpk= 25, iat= 485, 490, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:206 33 SER HB3 7.00 (# 206:25 Single Ambig) &rst ixpk= 206, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 110, 111, 498, &end # # 35 BTL HA 33 SER HB3 7.00 (# 208:25 Preassigned 7.01, 7.03 A) &rst ixpk= 208, nxpk= 25, iat= 515, 490, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 7 MET QE 33 SER HB3 5.50 (# 210:25 Preassigned 2.13, 2.97 A) &rst ixpk= 210, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 92, 93, 94, &end # # 38 ILE HG1+ 33 SER HB3 5.50 (# 211:25 Preassigned 3.95, 4.78 A) &rst ixpk= 211, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 38 ILE QD1 33 SER HB3 4.50 (# 212:25 Preassigned 2.92, 3.94 A) &rst ixpk= 212, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 608, 609, 610, &end # # 33 SER HA 33 SER HB3 4.50 (# 214:25 Preassigned 2.58, 2.64 A) &rst ixpk= 214, nxpk= 25, iat= 487, 490, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HB2 33 SER HB3 5.50 (# 216:25 Preassigned 2.98, 3.12 A) &rst ixpk= 216, nxpk= 25, iat= 567, 490, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HG1- 33 SER HB3 5.50 (# 217:25 Preassigned 3.95, 4.78 A) &rst ixpk= 217, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 0 AMB 25-3:218 33 SER HB3 5.50 (# 218:25 Single Ambig) &rst ixpk= 218, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 34 MET HN 33 SER HB3 5.50 (# 219:25 Preassigned 4.08, 4.25 A) &rst ixpk= 219, nxpk= 25, iat= 496, 490, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HA 39 PRO HA 3.50 (# 220:25 Preassigned 2.34, 2.35 A) &rst ixpk= 220, nxpk= 25, iat= 434, 624, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 39 PRO HD- 39 PRO HA 5.50 (# 222:25 Preassigned 3.59, 3.85 A) &rst ixpk= 222, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 615, 616, &end # # 27 GLU HG+ 39 PRO HA 5.50 (# 223:25 Preassigned 4.01, 4.80 A) &rst ixpk= 223, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 398, 399, &end # # 39 PRO HG- 39 PRO HA 5.50 (# 224:25 Preassigned 3.81, 3.97 A) &rst ixpk= 224, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 618, 619, &end # # 39 PRO HG+ 39 PRO HA 5.50 (# 225:25 Preassigned 3.81, 3.97 A) &rst ixpk= 225, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 618, 619, &end # # 39 PRO HB- 39 PRO HA 4.50 (# 226:25 Preassigned 2.33, 2.54 A) &rst ixpk= 226, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 621, 622, &end # # 40 ILE HB 39 PRO HA 5.50 (# 227:25 Preassigned 4.68, 4.74 A) &rst ixpk= 227, nxpk= 25, iat= 632, 624, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HN 39 PRO HA 5.50 (# 228:25 Preassigned 3.41, 3.53 A) &rst ixpk= 228, nxpk= 25, iat= 451, 624, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HN 39 PRO HA 2.80 (# 229:25 Preassigned 2.29, 2.32 A) &rst ixpk= 229, nxpk= 25, iat= 628, 624, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 39 PRO HD+ 39 PRO HA 5.50 (# 231:25 Preassigned 3.59, 3.85 A) &rst ixpk= 231, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 615, 616, &end # # 39 PRO HB+ 39 PRO HA 3.50 (# 232:25 Preassigned 2.33, 2.54 A) &rst ixpk= 232, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 621, 622, &end # # 30 ILE HG1+ 39 PRO HA 5.50 (# 233:25 Preassigned 2.40, 3.35 A) &rst ixpk= 233, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 442, 443, &end # # 0 AMB 25-3:234 39 PRO HA 4.50 (# 234:25 Single Ambig) &rst ixpk= 234, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 442, 443, 438, 439, 440, &end # # 0 AMB 25-3:235 39 PRO HA 5.50 (# 235:25 Single Ambig) &rst ixpk= 235, nxpk= 25, iat= -1, 624, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 641, 642, 643, 634, 635, 636, &end # # 5 ILE HN 64 VAL HA 5.50 (# 236:25 Preassigned 3.51, 3.63 A) &rst ixpk= 236, nxpk= 25, iat= 45,1001, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 SER HA 64 VAL HA 3.50 (# 237:25 Preassigned 2.42, 2.51 A) &rst ixpk= 237, nxpk= 25, iat= 36,1001, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:238 14 VAL HA 5.50 (# 238:25 Single Ambig) &rst ixpk= 238, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 174, 434, &end # # 30 ILE HN 14 VAL HA 5.50 (# 239:25 Preassigned 3.72, 3.77 A) &rst ixpk= 239, nxpk= 25, iat= 432, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HA 14 VAL HA 5.50 (# 240:25 Preassigned 4.46, 4.47 A) &rst ixpk= 240, nxpk= 25, iat= 212, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:241 14 VAL HA 5.50 (# 241:25 Single Ambig) &rst ixpk= 241, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1= 176, 233, 234, 235, 445, 446, 447, &end # # 14 VAL HN 14 VAL HA 4.50 (# 242:25 Preassigned 2.93, 2.94 A) &rst ixpk= 242, nxpk= 25, iat= 194, 196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HN 14 VAL HA 2.80 (# 243:25 Preassigned 2.19, 2.21 A) &rst ixpk= 243, nxpk= 25, iat= 210, 196, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 16 VAL HN 14 VAL HA 5.50 (# 244:25 Preassigned 3.93, 4.00 A) &rst ixpk= 244, nxpk= 25, iat= 227, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HB 14 VAL HA 5.50 (# 245:25 Preassigned 3.05, 3.05 A) &rst ixpk= 245, nxpk= 25, iat= 198, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA QB 14 VAL HA 3.50 (# 246:25 Preassigned 2.62, 3.43 A) &rst ixpk= 246, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 426, 427, 428, &end # # 0 AMB 25-3:247 14 VAL HA 5.50 (# 247:25 Single Ambig) &rst ixpk= 247, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 136, 177, &end # # 14 VAL QG1 14 VAL HA 3.50 (# 248:25 Preassigned 2.52, 3.18 A) &rst ixpk= 248, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 200, 201, 202, &end # # 14 VAL QG2 14 VAL HA 3.50 (# 249:25 Preassigned 2.44, 3.12 A) &rst ixpk= 249, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 204, 205, 206, &end # # 65 LEU QD- 14 VAL HA 5.50 (# 250:25 Preassigned 4.34, 6.26 A) &rst ixpk= 250, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:252 14 VAL HA 5.50 (# 252:25 Single Ambig) &rst ixpk= 252, nxpk= 25, iat= -1, 196, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 174, 434, &end # # 0 AMB 25-3:254 3 VAL HA 5.50 (# 254:25 Single Ambig) &rst ixpk= 254, nxpk= 25, iat= -1, 20, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 38, 39, &end # # 67 GLU HN 51 VAL HA 5.50 (# 255:25 Preassigned 3.16, 3.56 A) &rst ixpk= 255, nxpk= 25, iat=1053, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS HN 51 VAL HA 5.50 (# 256:25 Preassigned 3.71, 3.79 A) &rst ixpk= 256, nxpk= 25, iat= 837, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 51 VAL HN 51 VAL HA 5.50 (# 258:25 Preassigned 2.97, 2.98 A) &rst ixpk= 258, nxpk= 25, iat= 799, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HN 51 VAL HA 2.80 (# 259:25 Preassigned 2.14, 2.18 A) &rst ixpk= 259, nxpk= 25, iat= 815, 801, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 66 LEU HA 51 VAL HA 4.50 (# 260:25 Preassigned 2.36, 2.47 A) &rst ixpk= 260, nxpk= 25, iat=1036, 801, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 VAL HB 51 VAL HA 4.50 (# 261:25 Preassigned 3.03, 3.04 A) &rst ixpk= 261, nxpk= 25, iat= 803, 801, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 LEU HB- 51 VAL HA 5.50 (# 262:25 Preassigned 3.84, 4.89 A) &rst ixpk= 262, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1038,1039, &end # # 0 AMB 25-3:263 51 VAL HA 5.50 (# 263:25 Single Ambig) &rst ixpk= 263, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1041, 825, 826, &end # # 51 VAL QG1 51 VAL HA 3.50 (# 264:25 Preassigned 2.42, 2.99 A) &rst ixpk= 264, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 805, 806, 807, &end # # 0 AMB 25-3:266 51 VAL HA 2.80 (# 266:25 Single Ambig) &rst ixpk= 266, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 809, 810, 811, &end # # 48 VAL QG1 51 VAL HA 5.50 (# 267:25 Preassigned 3.89, 4.40 A) &rst ixpk= 267, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 0 AMB 25-3:268 51 VAL HA 4.50 (# 268:25 Single Ambig) &rst ixpk= 268, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1038,1039, 819,1058, &end # # 52 LYS HG+ 51 VAL HA 5.50 (# 269:25 Preassigned 3.43, 4.46 A) &rst ixpk= 269, nxpk= 25, iat= -1, 801, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 53 LYS HN 51 VAL HA 5.50 (# 270:25 Preassigned 3.71, 3.79 A) &rst ixpk= 270, nxpk= 25, iat= 837, 801, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HN 30 ILE HA 5.50 (# 272:25 Preassigned 2.96, 2.97 A) &rst ixpk= 272, nxpk= 25, iat= 432, 434, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 VAL HB 3 VAL HA 5.50 (# 273:25 Preassigned 3.01, 3.03 A) &rst ixpk= 273, nxpk= 25, iat= 22, 20, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 SER HN 3 VAL HA 2.80 (# 274:25 Preassigned 2.27, 2.31 A) &rst ixpk= 274, nxpk= 25, iat= 34, 20, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 65 LEU HN 3 VAL HA 5.50 (# 275:25 Preassigned 5.21, 5.30 A) &rst ixpk= 275, nxpk= 25, iat=1015, 20, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HG1- 30 ILE HA 5.50 (# 277:25 Preassigned 2.39, 3.36 A) &rst ixpk= 277, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 638, 639, &end # # 3 VAL QG1 3 VAL HA 3.50 (# 278:25 Preassigned 2.38, 3.02 A) &rst ixpk= 278, nxpk= 25, iat= -1, 20, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 24, 25, 26, &end # # 40 ILE QG2 30 ILE HA 5.50 (# 279:25 Unique 5.78, 6.13 A) &rst ixpk= 279, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 634, 635, 636, &end # # 0 AMB 25-3:281 3 VAL HA 5.50 (# 281:25 Single Ambig) &rst ixpk= 281, nxpk= 25, iat= -1, 20, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 73 GLN HN 72 THR HA 5.50 (# 282:25 Preassigned 2.22, 2.82 A) &rst ixpk= 282, nxpk= 25, iat=1137,1125, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 THR HB 72 THR HA 4.50 (# 283:25 Preassigned 2.47, 2.60 A) &rst ixpk= 283, nxpk= 25, iat=1127,1125, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 GLN HA 72 THR HA 5.50 (# 284:25 Preassigned 4.41, 4.62 A) &rst ixpk= 284, nxpk= 25, iat=1139,1125, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 THR QG2 72 THR HA 5.50 (# 287:25 Preassigned 2.37, 2.99 A) &rst ixpk= 287, nxpk= 25, iat= -1,1125, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1129,1130,1131, &end # # 0 AMB 25-3:288 30 ILE HA 5.50 (# 288:25 Single Ambig) &rst ixpk= 288, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 630, 131, &end # # 30 ILE HG1+ 30 ILE HA 5.50 (# 289:25 Preassigned 2.55, 2.93 A) &rst ixpk= 289, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 442, 443, &end # # 0 AMB 25-3:290 30 ILE HA 3.50 (# 290:25 Single Ambig) &rst ixpk= 290, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 438, 439, 440, 442, 443, &end # # 31 LEU HN 30 ILE HA 2.80 (# 291:25 Preassigned 2.19, 2.21 A) &rst ixpk= 291, nxpk= 25, iat= 451, 434, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 ILE HN 30 ILE HA 4.50 (# 292:25 Preassigned 2.74, 2.84 A) &rst ixpk= 292, nxpk= 25, iat= 628, 434, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 PRO HA 30 ILE HA 3.50 (# 293:25 Preassigned 2.34, 2.35 A) &rst ixpk= 293, nxpk= 25, iat= 624, 434, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:294 30 ILE HA 5.50 (# 294:25 Single Ambig) &rst ixpk= 294, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 424, 615, 616, &end # # 30 ILE HB 30 ILE HA 5.50 (# 295:25 Preassigned 3.05, 3.05 A) &rst ixpk= 295, nxpk= 25, iat= 436, 434, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HG1+ 30 ILE HA 5.50 (# 296:25 Preassigned 2.39, 3.36 A) &rst ixpk= 296, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 638, 639, &end # # 38 ILE HN 30 ILE HA 5.50 (# 297:25 Preassigned 4.53, 4.69 A) &rst ixpk= 297, nxpk= 25, iat= 595, 434, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 39 PRO HB+ 30 ILE HA 5.50 (# 298:25 Preassigned 4.54, 4.71 A) &rst ixpk= 298, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 621, 622, &end # # 6 GLN HN 5 ILE HA 3.50 (# 299:25 Preassigned 2.30, 2.34 A) &rst ixpk= 299, nxpk= 25, iat= 64, 47, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ILE HN 5 ILE HA 4.50 (# 300:25 Preassigned 2.89, 2.90 A) &rst ixpk= 300, nxpk= 25, iat= 45, 47, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 MET HN 5 ILE HA 5.50 (# 301:25 Preassigned 4.02, 4.11 A) &rst ixpk= 301, nxpk= 25, iat= 81, 47, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:302 5 ILE HA 5.50 (# 302:25 Single Ambig) &rst ixpk= 302, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 71, 72, 68, &end # # 6 GLN HB3 5 ILE HA 5.50 (# 303:25 Preassigned 3.97, 4.03 A) &rst ixpk= 303, nxpk= 25, iat= 69, 47, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HB 5 ILE HA 4.50 (# 304:25 Preassigned 3.04, 3.05 A) &rst ixpk= 304, nxpk= 25, iat= 49, 47, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ILE HG1+ 5 ILE HA 4.50 (# 305:25 Preassigned 2.35, 3.44 A) &rst ixpk= 305, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 55, 56, &end # # 5 ILE QG2 5 ILE HA 3.50 (# 306:25 Preassigned 2.50, 3.24 A) &rst ixpk= 306, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 51, 52, 53, &end # # 65 LEU QD+ 5 ILE HA 5.50 (# 307:25 Preassigned 3.50, 5.96 A) &rst ixpk= 307, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1024,1025,1026,1028,1029,1030, &end # # 5 ILE QD1 5 ILE HA 3.50 (# 308:25 Preassigned 2.12, 3.13 A) &rst ixpk= 308, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 58, 59, 60, &end # # 6 GLN HA 5 ILE HA 5.50 (# 309:25 Preassigned 4.43, 4.47 A) &rst ixpk= 309, nxpk= 25, iat= 66, 47, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HG1- 5 ILE HA 4.50 (# 311:25 Preassigned 2.35, 3.44 A) &rst ixpk= 311, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 55, 56, &end # # 0 AMB 25-3:312 5 ILE HA 5.50 (# 312:25 Single Ambig) &rst ixpk= 312, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 638, 639,1019, &end # # 5 SER HA 4 ILE HA 5.50 (# 313:25 Preassigned 4.35, 4.38 A) &rst ixpk= 313, nxpk= 25, iat= 36, 47, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:314 5 ILE HA 5.50 (# 314:25 Single Ambig) &rst ixpk= 314, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 39, 38, 982, 983, &end # # 0 AMB 25-3:316 40 ILE HA 5.50 (# 316:25 Single Ambig) &rst ixpk= 316, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 624, 393, &end # # 40 ILE HB 40 ILE HA 4.50 (# 317:25 Preassigned 3.02, 3.03 A) &rst ixpk= 317, nxpk= 25, iat= 632, 630, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:318 40 ILE HA 2.80 (# 318:25 Single Ambig) &rst ixpk= 318, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 647, 628, &end # # 6 GLN HE22 40 ILE HA 5.50 (# 319:25 Preassigned 3.32, 4.08 A) &rst ixpk= 319, nxpk= 25, iat= 77, 630, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HA 40 ILE HA 7.00 (# 320:25 Preassigned 5.77, 6.29 A) &rst ixpk= 320, nxpk= 25, iat= 47, 630, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 40 ILE HG1- 40 ILE HA 4.50 (# 321:25 Preassigned 2.95, 3.49 A) &rst ixpk= 321, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 638, 639, &end # # 41 VAL QG2 40 ILE HA 4.50 (# 322:25 Preassigned 3.76, 4.83 A) &rst ixpk= 322, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 657, 658, 659, &end # # 0 AMB 25-3:323 40 ILE HA 2.80 (# 323:25 Single Ambig) &rst ixpk= 323, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 641, 642, 643, 634, 635, 636, &end # # 0 AMB 25-3:324 40 ILE HA 5.50 (# 324:25 Single Ambig) &rst ixpk= 324, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 621, 622, 651, &end # # 40 ILE HG1+ 40 ILE HA 4.50 (# 325:25 Preassigned 2.95, 3.49 A) &rst ixpk= 325, nxpk= 25, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 638, 639, &end # # 30 ILE HA 40 ILE HA 5.50 (# 326:25 Preassigned 5.04, 5.11 A) &rst ixpk= 326, nxpk= 25, iat= 434, 630, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS QE 59 VAL HA 5.50 (# 329:25 Preassigned 2.88, 4.08 A) &rst ixpk= 329, nxpk= 25, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 0 AMB 25-3:330 47 ILE HA 5.50 (# 330:25 Single Ambig) &rst ixpk= 330, nxpk= 25, iat= -1, 729, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 746, 311, &end # # 0 AMB 25-3:331 16 VAL HA 4.50 (# 331:25 Single Ambig) &rst ixpk= 331, nxpk= 25, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 237, 238, 239, 809, 810, 811,1043,1044,1045,1047, 1048,1049,1043,1044,1045,1047,1048,1049, &end # # 59 VAL HN 59 VAL HA 4.50 (# 332:25 Preassigned 2.94, 2.94 A) &rst ixpk= 332, nxpk= 25, iat= 935, 937, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 ASN HN 59 VAL HA 2.80 (# 333:25 Preassigned 2.39, 2.41 A) &rst ixpk= 333, nxpk= 25, iat= 951, 937, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 VAL QG1 59 VAL HA 3.50 (# 334:25 Preassigned 2.36, 2.99 A) &rst ixpk= 334, nxpk= 25, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 941, 942, 943, &end # # 59 PHE HD 58 VAL HA 5.50 (# 335:25 Preassigned 3.79, 5.04 A) &rst ixpk= 335, nxpk= 25, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 923, 931, &end # # 60 ASN HA 59 VAL HA 5.50 (# 336:25 Preassigned 4.47, 4.49 A) &rst ixpk= 336, nxpk= 25, iat= 953, 937, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 ASP HB3 59 VAL HA 5.50 (# 337:25 Preassigned 3.24, 3.32 A) &rst ixpk= 337, nxpk= 25, iat= 992, 937, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ASN HB+ 59 VAL HA 5.50 (# 338:25 Preassigned 3.88, 4.56 A) &rst ixpk= 338, nxpk= 25, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 955, 956, &end # # 60 ASN HB- 59 VAL HA 5.50 (# 339:25 Preassigned 3.88, 4.56 A) &rst ixpk= 339, nxpk= 25, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 955, 956, &end # # 59 VAL HB 59 VAL HA 3.50 (# 340:25 Preassigned 2.53, 2.57 A) &rst ixpk= 340, nxpk= 25, iat= 939, 937, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 VAL QG2 59 VAL HA 4.50 (# 341:25 Preassigned 3.73, 3.96 A) &rst ixpk= 341, nxpk= 25, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 945, 946, 947, &end # # 57 ASP HN 55 GLU HA 5.50 (# 342:25 Preassigned 3.12, 3.72 A) &rst ixpk= 342, nxpk= 25, iat= 903, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HA 55 GLU HA 5.50 (# 343:25 Preassigned 2.92, 3.10 A) &rst ixpk= 343, nxpk= 25, iat= 174, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLY HA- 55 GLU HA 4.50 (# 344:25 Preassigned 4.29, 4.37 A) &rst ixpk= 344, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 898, 899, &end # # 55 GLU HG+ 55 GLU HA 4.50 (# 345:25 Preassigned 2.40, 3.02 A) &rst ixpk= 345, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 888, 889, &end # # 55 GLU HG- 55 GLU HA 4.50 (# 346:25 Preassigned 2.40, 3.02 A) &rst ixpk= 346, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 888, 889, &end # # 55 GLU QB 55 GLU HA 3.50 (# 347:25 Preassigned 2.32, 2.72 A) &rst ixpk= 347, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 885, 886, &end # # 11 LEU HB3 55 GLU HA 4.50 (# 348:25 Preassigned 2.35, 3.63 A) &rst ixpk= 348, nxpk= 25, iat= 134, 883, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HB2 55 GLU HA 5.50 (# 349:25 Preassigned 3.21, 5.28 A) &rst ixpk= 349, nxpk= 25, iat= 133, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU QD+ 55 GLU HA 5.50 (# 350:25 Unique 3.14, 5.82 A) &rst ixpk= 350, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 11 LEU QD- 55 GLU HA 5.50 (# 351:25 Preassigned 3.14, 5.82 A) &rst ixpk= 351, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 56 GLY HN 55 GLU HA 2.80 (# 352:25 Preassigned 2.12, 2.13 A) &rst ixpk= 352, nxpk= 25, iat= 896, 883, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 GLU HN 55 GLU HA 4.50 (# 353:25 Preassigned 2.68, 2.72 A) &rst ixpk= 353, nxpk= 25, iat= 881, 883, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HG 55 GLU HA 5.50 (# 354:25 Preassigned 3.11, 3.96 A) &rst ixpk= 354, nxpk= 25, iat= 136, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL QG2 55 GLU HA 4.50 (# 355:25 Preassigned 2.39, 3.47 A) &rst ixpk= 355, nxpk= 25, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 204, 205, 206, &end # # 17 LYS HN 16 VAL HA 2.80 (# 356:25 Preassigned 2.33, 2.36 A) &rst ixpk= 356, nxpk= 25, iat= 243, 229, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 16 VAL HN 16 VAL HA 4.50 (# 357:25 Preassigned 2.96, 2.97 A) &rst ixpk= 357, nxpk= 25, iat= 227, 229, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 GLY HN 58 PHE HA 5.50 (# 358:25 Preassigned 5.16, 5.22 A) &rst ixpk= 358, nxpk= 25, iat= 108, 917, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HB3 58 PHE HA 5.50 (# 359:25 Unique 3.86, 4.08 A) &rst ixpk= 359, nxpk= 25, iat= 120, 917, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 58 PHE HA 5.50 (# 360:25 Preassigned 3.59, 3.75 A) &rst ixpk= 360, nxpk= 25, iat= 129, 917, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:361 58 PHE HA 2.80 (# 361:25 Single Ambig) &rst ixpk= 361, nxpk= 25, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 935, 915, &end # # 58 PHE HD 58 PHE HA 4.50 (# 362:25 Preassigned 2.62, 3.52 A) &rst ixpk= 362, nxpk= 25, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 923, 931, &end # # 10 ASN HA 58 PHE HA 3.50 (# 363:25 Preassigned 2.44, 2.48 A) &rst ixpk= 363, nxpk= 25, iat= 117, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 PHE HB3 58 PHE HA 4.50 (# 364:25 Preassigned 3.04, 3.04 A) &rst ixpk= 364, nxpk= 25, iat= 920, 917, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:365 58 PHE HA 5.50 (# 365:25 Single Ambig) &rst ixpk= 365, nxpk= 25, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 908, 119, &end # # 59 VAL QG2 58 PHE HA 5.50 (# 366:25 Preassigned 3.15, 4.30 A) &rst ixpk= 366, nxpk= 25, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 58 PHE HB2 58 PHE HA 4.50 (# 367:25 Preassigned 2.45, 2.46 A) &rst ixpk= 367, nxpk= 25, iat= 919, 917, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 VAL QG1 58 PHE HA 5.50 (# 368:25 Preassigned 4.13, 5.14 A) &rst ixpk= 368, nxpk= 25, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 941, 942, 943, &end # # 12 TRP HB3 12 TRP HA 4.50 (# 369:25 Preassigned 3.02, 3.03 A) &rst ixpk= 369, nxpk= 25, iat= 153, 150, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HE3 12 TRP HA 5.50 (# 371:25 Preassigned 5.18, 5.22 A) &rst ixpk= 371, nxpk= 25, iat= 167, 150, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HD1 12 TRP HA 5.50 (# 372:25 Preassigned 2.70, 2.85 A) &rst ixpk= 372, nxpk= 25, iat= 156, 150, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HB2 12 TRP HA 4.50 (# 373:25 Preassigned 2.37, 2.39 A) &rst ixpk= 373, nxpk= 25, iat= 152, 150, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 GLY HN 12 TRP HA 5.50 (# 374:25 Preassigned 3.27, 3.47 A) &rst ixpk= 374, nxpk= 25, iat= 896, 150, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 12 TRP HA 5.50 (# 375:25 Preassigned 3.66, 3.67 A) &rst ixpk= 375, nxpk= 25, iat= 172, 150, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL HB 16 VAL HA 3.50 (# 377:25 Preassigned 2.53, 2.58 A) &rst ixpk= 377, nxpk= 25, iat= 231, 229, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL QG1 16 VAL HA 3.50 (# 378:25 Preassigned 2.31, 2.95 A) &rst ixpk= 378, nxpk= 25, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 233, 234, 235, &end # # 72 THR HB 71 SER HA 7.00 (# 380:25 Preassigned 5.63, 6.15 A) &rst ixpk= 380, nxpk= 25, iat=1127,1114, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 72 THR HA 71 SER HA 5.50 (# 381:25 Preassigned 4.35, 4.59 A) &rst ixpk= 381, nxpk= 25, iat=1125,1114, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 GLY HA+ 71 SER HA 7.00 (# 382:25 Preassigned 2.35, 5.66 A) &rst ixpk= 382, nxpk= 25, iat= -1,1114, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 722, 723, &end # # 0 AMB 25-3:384 71 SER HA 5.50 (# 384:25 Single Ambig) &rst ixpk= 384, nxpk= 25, iat= -1,1114, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1116,1117,1116,1117, &end # # 72 THR HN 71 SER HA 5.50 (# 385:25 Preassigned 2.19, 2.94 A) &rst ixpk= 385, nxpk= 25, iat=1123,1114, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H63 35 BTL HA 5.50 (# 386:25 Preassigned 3.92, 4.21 A) &rst ixpk= 386, nxpk= 25, iat= 549, 515, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 MET HA 34 BTL HA 5.50 (# 387:25 Preassigned 4.42, 4.49 A) &rst ixpk= 387, nxpk= 25, iat= 498, 515, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HB 55 GLU HA 5.50 (# 388:25 Preassigned 3.95, 4.10 A) &rst ixpk= 388, nxpk= 25, iat= 198, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HA 24 LYS HA 5.50 (# 390:25 Preassigned 3.00, 3.47 A) &rst ixpk= 390, nxpk= 25, iat= 687, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 GLY HN 24 LYS HA 2.80 (# 391:25 Preassigned 2.15, 2.17 A) &rst ixpk= 391, nxpk= 25, iat= 367, 347, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:392 24 LYS HA 3.50 (# 392:25 Single Ambig) &rst ixpk= 392, nxpk= 25, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 345, 374, 709, &end # # 44 ARG HN 24 LYS HA 5.50 (# 393:25 Preassigned 3.14, 3.61 A) &rst ixpk= 393, nxpk= 25, iat= 685, 347, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:394 24 LYS HA 4.50 (# 394:25 Single Ambig) &rst ixpk= 394, nxpk= 25, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 711, 675, &end # # 25 GLY HA+ 24 LYS HA 5.50 (# 395:25 Preassigned 4.38, 4.44 A) &rst ixpk= 395, nxpk= 25, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 369, 370, &end # # 24 LYS HB3 24 LYS HA 4.50 (# 396:25 Preassigned 3.04, 3.05 A) &rst ixpk= 396, nxpk= 25, iat= 350, 347, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 ALA QB 24 LYS HA 4.50 (# 397:25 Preassigned 2.56, 3.50 A) &rst ixpk= 397, nxpk= 25, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 667, 668, 669, &end # # 24 LYS HB2 24 LYS HA 3.50 (# 398:25 Preassigned 2.43, 2.48 A) &rst ixpk= 398, nxpk= 25, iat= 349, 347, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 LYS QG 24 LYS HA 3.50 (# 399:25 Preassigned 2.41, 2.81 A) &rst ixpk= 399, nxpk= 25, iat= -1, 347, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 352, 353, &end # # 0 AMB 25-3:401 22 ILE HA 5.50 (# 401:25 Single Ambig) &rst ixpk= 401, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 301, 302, 378, &end # # 0 AMB 25-3:402 22 ILE HA 5.50 (# 402:25 Single Ambig) &rst ixpk= 402, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 379, 334, 298, 299, &end # # 22 ILE HN 22 ILE HA 4.50 (# 403:25 Preassigned 2.95, 2.96 A) &rst ixpk= 403, nxpk= 25, iat= 311, 313, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 GLU HN 22 ILE HA 2.80 (# 404:25 Preassigned 2.31, 2.38 A) &rst ixpk= 404, nxpk= 25, iat= 330, 313, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 GLN HE22 22 ILE HA 5.50 (# 405:25 Preassigned 2.35, 4.61 A) &rst ixpk= 405, nxpk= 25, iat= 387, 313, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HB 22 ILE HA 3.50 (# 406:25 Preassigned 2.41, 2.43 A) &rst ixpk= 406, nxpk= 25, iat= 315, 313, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 22 ILE HG1- 22 ILE HA 5.50 (# 407:25 Preassigned 3.74, 3.80 A) &rst ixpk= 407, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 321, 322, &end # # 22 ILE QG2 22 ILE HA 3.50 (# 408:25 Preassigned 2.39, 3.10 A) &rst ixpk= 408, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 317, 318, 319, &end # # 22 ILE QD1 22 ILE HA 4.50 (# 409:25 Preassigned 4.73, 5.13 A) &rst ixpk= 409, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 324, 325, 326, &end # # 22 ILE HG1+ 22 ILE HA 5.50 (# 410:25 Preassigned 3.74, 3.80 A) &rst ixpk= 410, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 321, 322, &end # # 48 VAL QG2 22 ILE HA 5.50 (# 411:25 Preassigned 5.25, 6.02 A) &rst ixpk= 411, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 9 GLY HN 58 PHE HA 5.50 (# 412:25 Preassigned 5.16, 5.22 A) &rst ixpk= 412, nxpk= 25, iat= 108, 917, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER HN 69 SER HA 4.50 (# 414:25 Preassigned 2.81, 2.88 A) &rst ixpk= 414, nxpk= 25, iat=1087,1089, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 SER QB 69 SER HA 3.50 (# 416:25 Preassigned 2.40, 2.74 A) &rst ixpk= 416, nxpk= 25, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1091,1092, &end # # 0 AMB 25-3:417 69 SER HA 4.50 (# 417:25 Single Ambig) &rst ixpk= 417, nxpk= 25, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 772, 773, 766, &end # # 49 LYS HD+ 69 SER HA 5.50 (# 418:25 Preassigned 2.43, 4.56 A) &rst ixpk= 418, nxpk= 25, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 772, 773, &end # # 0 AMB 25-3:419 69 SER HA 5.50 (# 419:25 Single Ambig) &rst ixpk= 419, nxpk= 25, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 769, 770,1072, &end # # 36 MET HN 35 BTL HA 5.50 (# 421:25 Preassigned 2.99, 3.17 A) &rst ixpk= 421, nxpk= 25, iat= 563, 515, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HB2 35 BTL HA 4.50 (# 422:25 Preassigned 2.58, 2.97 A) &rst ixpk= 422, nxpk= 25, iat= 517, 515, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL HB3 35 BTL HA 3.50 (# 423:25 Preassigned 2.37, 2.49 A) &rst ixpk= 423, nxpk= 25, iat= 518, 515, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL HD+ 35 BTL HA 4.50 (# 424:25 Unique 2.29, 4.27 A) &rst ixpk= 424, nxpk= 25, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 523, 524, &end # # 35 BTL H82 35 BTL HA 5.50 (# 425:25 Preassigned 3.11, 3.53 A) &rst ixpk= 425, nxpk= 25, iat= 539, 515, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HN 35 BTL HA 3.50 (# 426:25 Preassigned 2.15, 2.17 A) &rst ixpk= 426, nxpk= 25, iat= 513, 515, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:427 35 BTL HA 4.50 (# 427:25 Single Ambig) &rst ixpk= 427, nxpk= 25, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 548, 477, 478, &end # # 32 GLU HG- 35 BTL HA 4.50 (# 428:25 Preassigned 2.59, 3.34 A) &rst ixpk= 428, nxpk= 25, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 35 BTL HG- 35 BTL HA 4.50 (# 429:25 Preassigned 2.21, 2.89 A) &rst ixpk= 429, nxpk= 25, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 62 GLY HN 61 GLU HA 2.80 (# 430:25 Preassigned 2.17, 2.19 A) &rst ixpk= 430, nxpk= 25, iat= 980, 967, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 61 GLU HN 61 GLU HA 4.50 (# 431:25 Preassigned 2.82, 2.83 A) &rst ixpk= 431, nxpk= 25, iat= 965, 967, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 ASN HA 60 GLU HA 5.50 (# 432:25 Preassigned 4.25, 4.30 A) &rst ixpk= 432, nxpk= 25, iat= 953, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET HA 61 GLU HA 5.50 (# 433:25 Preassigned 3.55, 3.77 A) &rst ixpk= 433, nxpk= 25, iat= 83, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HA 61 GLU HA 4.50 (# 434:25 Preassigned 2.61, 2.75 A) &rst ixpk= 434, nxpk= 25, iat= 66, 967, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:435 61 GLU HA 4.50 (# 435:25 Single Ambig) &rst ixpk= 435, nxpk= 25, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 982, 983, 39, &end # # 0 AMB 25-3:436 61 GLU HA 5.50 (# 436:25 Single Ambig) &rst ixpk= 436, nxpk= 25, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 69, 85, 86, &end # # 61 GLU HB2 61 GLU HA 2.80 (# 437:25 Preassigned 2.44, 2.49 A) &rst ixpk= 437, nxpk= 25, iat= 969, 967, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 ILE QG2 61 GLU HA 5.50 (# 438:25 Preassigned 2.95, 4.31 A) &rst ixpk= 438, nxpk= 25, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 0 AMB 25-3:439 61 GLU HA 5.50 (# 439:25 Single Ambig) &rst ixpk= 439, nxpk= 25, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 987, 98, &end # # 7 MET HN 61 GLU HA 5.50 (# 440:25 Preassigned 2.90, 3.04 A) &rst ixpk= 440, nxpk= 25, iat= 81, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:441 61 GLU HA 4.50 (# 441:25 Single Ambig) &rst ixpk= 441, nxpk= 25, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 972, 973, 972, 973, &end # # 39 PRO HD+ 38 ILE HA 2.80 (# 442:25 Preassigned 2.09, 2.40 A) &rst ixpk= 442, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 615, 616, &end # # 39 PRO HD- 38 ILE HA 3.50 (# 443:25 Preassigned 2.09, 2.40 A) &rst ixpk= 443, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 615, 616, &end # # 39 PRO HG- 38 ILE HA 5.50 (# 444:25 Preassigned 4.26, 4.48 A) &rst ixpk= 444, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 618, 619, &end # # 38 ILE HB 38 ILE HA 5.50 (# 445:25 Preassigned 3.00, 3.02 A) &rst ixpk= 445, nxpk= 25, iat= 599, 597, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HG1+ 38 ILE HA 5.50 (# 446:25 Preassigned 2.68, 3.13 A) &rst ixpk= 446, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 0 AMB 25-3:447 38 ILE HA 5.50 (# 447:25 Single Ambig) &rst ixpk= 447, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 438, 439, 440, 442, 443, &end # # 38 ILE QG2 38 ILE HA 4.50 (# 448:25 Preassigned 2.47, 2.98 A) &rst ixpk= 448, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 601, 602, 603, &end # # 38 ILE QD1 38 ILE HA 4.50 (# 449:25 Preassigned 3.93, 4.84 A) &rst ixpk= 449, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 608, 609, 610, &end # # 38 ILE HN 38 ILE HA 5.50 (# 450:25 Preassigned 2.95, 2.96 A) &rst ixpk= 450, nxpk= 25, iat= 595, 597, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HG1- 38 ILE HA 5.50 (# 451:25 Preassigned 2.68, 3.13 A) &rst ixpk= 451, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 0 AMB 25-3:452 38 ILE HA 5.50 (# 452:25 Single Ambig) &rst ixpk= 452, nxpk= 25, iat= -1, 597, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 587, 588, 618, 619, &end # # 0 AMB 25-3:453 4 SER HA 5.50 (# 453:25 Single Ambig) &rst ixpk= 453, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 20, 989, &end # # 4 SER HN 4 SER HA 4.50 (# 454:25 Preassigned 2.96, 2.96 A) &rst ixpk= 454, nxpk= 25, iat= 34, 36, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 LEU HN 4 SER HA 4.50 (# 455:25 Preassigned 2.47, 2.63 A) &rst ixpk= 455, nxpk= 25, iat=1015, 36, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:456 4 SER HA 5.50 (# 456:25 Single Ambig) &rst ixpk= 456, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1017, 982, 983, &end # # 64 VAL HA 4 SER HA 3.50 (# 457:25 Preassigned 2.42, 2.51 A) &rst ixpk= 457, nxpk= 25, iat=1001, 36, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:458 4 SER HA 3.50 (# 458:25 Single Ambig) &rst ixpk= 458, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 39, 38, &end # # 65 LEU HB2 4 SER HA 5.50 (# 459:25 Preassigned 2.57, 3.10 A) &rst ixpk= 459, nxpk= 25, iat=1019, 36, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HN 4 SER HA 3.50 (# 460:25 Preassigned 2.21, 2.26 A) &rst ixpk= 460, nxpk= 25, iat= 45, 36, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ILE HA 4 SER HA 5.50 (# 461:25 Preassigned 4.35, 4.38 A) &rst ixpk= 461, nxpk= 25, iat= 47, 36, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:462 4 SER HA 5.50 (# 462:25 Single Ambig) &rst ixpk= 462, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 49,1003, &end # # 0 AMB 25-3:463 4 SER HA 5.50 (# 463:25 Single Ambig) &rst ixpk= 463, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 55, 56,1022, &end # # 0 AMB 25-3:464 4 SER HA 5.50 (# 464:25 Single Ambig) &rst ixpk= 464, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 24, 25, 26,1009,1010,1011, &end # # 0 AMB 25-3:465 4 SER HA 5.50 (# 465:25 Single Ambig) &rst ixpk= 465, nxpk= 25, iat= -1, 36, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 51, 52, 53, 28, 29, 30, &end # # 52 LYS HN 4 SER HA 7.00 (# 466:25 Preassigned 7.26, 7.37 A) &rst ixpk= 466, nxpk= 25, iat= 815, 36, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 66 LEU HN 4 SER HA 5.50 (# 467:25 Preassigned 3.82, 3.94 A) &rst ixpk= 467, nxpk= 25, iat=1034, 36, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:468 27 GLU HA 5.50 (# 468:25 Single Ambig) &rst ixpk= 468, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 663, 628, 647, &end # # 28 VAL HN 27 GLU HA 3.50 (# 469:25 Preassigned 2.18, 2.20 A) &rst ixpk= 469, nxpk= 25, iat= 406, 393, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 GLU HN 27 GLU HA 5.50 (# 470:25 Preassigned 2.87, 2.88 A) &rst ixpk= 470, nxpk= 25, iat= 391, 393, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA HN 27 GLU HA 7.00 (# 471:25 Preassigned 3.64, 3.68 A) &rst ixpk= 471, nxpk= 25, iat= 422, 393, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 41 VAL HA 27 GLU HA 3.50 (# 472:25 Preassigned 2.18, 2.28 A) &rst ixpk= 472, nxpk= 25, iat= 649, 393, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 GLU HG+ 27 GLU HA 4.50 (# 473:25 Preassigned 2.49, 2.85 A) &rst ixpk= 473, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 27 GLU HB2 27 GLU HA 4.50 (# 474:25 Preassigned 2.46, 2.47 A) &rst ixpk= 474, nxpk= 25, iat= 395, 393, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 GLU HG- 27 GLU HA 4.50 (# 475:25 Preassigned 2.49, 2.85 A) &rst ixpk= 475, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 0 AMB 25-3:476 27 GLU HA 5.50 (# 476:25 Single Ambig) &rst ixpk= 476, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 651, 621, 622, &end # # 28 VAL QG2 27 GLU HA 5.50 (# 477:25 Preassigned 3.80, 4.79 A) &rst ixpk= 477, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 416, 417, 418, &end # # 41 VAL QG1 27 GLU HA 4.50 (# 478:25 Preassigned 2.16, 3.19 A) &rst ixpk= 478, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 653, 654, 655, &end # # 28 VAL QG1 27 GLU HA 5.50 (# 479:25 Preassigned 4.02, 5.03 A) &rst ixpk= 479, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 412, 413, 414, &end # # 0 AMB 25-3:480 49 LYS HA 5.50 (# 480:25 Single Ambig) &rst ixpk= 480, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 267, 748, &end # # 49 LYS HB3 49 LYS HA 4.50 (# 481:25 Preassigned 3.04, 3.05 A) &rst ixpk= 481, nxpk= 25, iat= 767, 764, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:482 49 LYS HA 5.50 (# 482:25 Single Ambig) &rst ixpk= 482, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 733, 734, 735, 752, 753, 754, &end # # 49 LYS HN 49 LYS HA 4.50 (# 483:25 Preassigned 2.94, 2.96 A) &rst ixpk= 483, nxpk= 25, iat= 762, 764, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HN 49 LYS HA 5.50 (# 484:25 Preassigned 3.62, 3.64 A) &rst ixpk= 484, nxpk= 25, iat= 784, 764, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HB2 49 LYS HA 3.50 (# 485:25 Preassigned 2.45, 2.50 A) &rst ixpk= 485, nxpk= 25, iat= 766, 764, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 LYS HG+ 49 LYS HA 4.50 (# 486:25 Preassigned 2.49, 2.81 A) &rst ixpk= 486, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 769, 770, &end # # 49 LYS HG- 49 LYS HA 4.50 (# 487:25 Preassigned 2.49, 2.81 A) &rst ixpk= 487, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 769, 770, &end # # 19 GLY HN 49 LYS HA 5.50 (# 488:25 Preassigned 3.48, 3.67 A) &rst ixpk= 488, nxpk= 25, iat= 275, 764, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:490 49 LYS HA 5.50 (# 490:25 Single Ambig) &rst ixpk= 490, nxpk= 25, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1058, 789, &end # # 73 GLN HN 73 GLN HA 5.50 (# 491:25 Preassigned 2.23, 2.84 A) &rst ixpk= 491, nxpk= 25, iat=1137,1139, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 GLN HB+ 73 GLN HA 5.50 (# 495:25 Preassigned 2.37, 2.70 A) &rst ixpk= 495, nxpk= 25, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1141,1142, &end # # 39 PRO HB+ 27 GLU HA 5.50 (# 496:25 Preassigned 4.34, 5.07 A) &rst ixpk= 496, nxpk= 25, iat= -1, 393, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 621, 622, &end # # 52 LYS HN 52 LYS HA 4.50 (# 497:25 Preassigned 2.90, 2.93 A) &rst ixpk= 497, nxpk= 25, iat= 815, 817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HN 52 LYS HA 5.50 (# 498:25 Preassigned 3.26, 3.34 A) &rst ixpk= 498, nxpk= 25, iat= 837, 817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HB3 52 LYS HA 3.50 (# 499:25 Preassigned 2.42, 2.47 A) &rst ixpk= 499, nxpk= 25, iat= 820, 817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 50 GLU HG- 52 LYS HA 5.50 (# 500:25 Preassigned 3.22, 4.62 A) &rst ixpk= 500, nxpk= 25, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 791, 792, &end # # 52 LYS HB2 52 LYS HA 4.50 (# 501:25 Preassigned 3.04, 3.06 A) &rst ixpk= 501, nxpk= 25, iat= 819, 817, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 LYS QD 52 LYS HA 3.50 (# 502:25 Preassigned 2.10, 2.75 A) &rst ixpk= 502, nxpk= 25, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 825, 826, &end # # 52 LYS HG- 52 LYS HA 4.50 (# 503:25 Preassigned 3.12, 3.51 A) &rst ixpk= 503, nxpk= 25, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 822, 823, &end # # 52 LYS HE- 52 LYS HA 5.50 (# 504:25 Preassigned 2.63, 4.40 A) &rst ixpk= 504, nxpk= 25, iat= -1, 817, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 828, 829, &end # # 6 GLN HN 6 GLN HA 4.50 (# 505:25 Preassigned 2.97, 2.98 A) &rst ixpk= 505, nxpk= 25, iat= 64, 66, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:506 6 GLN HA 5.50 (# 506:25 Single Ambig) &rst ixpk= 506, nxpk= 25, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 982, 983, 39, 38, &end # # 61 GLU HA 6 GLN HA 5.50 (# 507:25 Preassigned 2.61, 2.75 A) &rst ixpk= 507, nxpk= 25, iat= 967, 66, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HG+ 6 GLN HA 5.50 (# 508:25 Preassigned 3.75, 3.97 A) &rst ixpk= 508, nxpk= 25, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 72, &end # # 62 GLY HN 6 GLN HA 4.50 (# 509:25 Preassigned 2.82, 2.91 A) &rst ixpk= 509, nxpk= 25, iat= 980, 66, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 MET HN 6 GLN HA 4.50 (# 510:25 Preassigned 3.25, 3.33 A) &rst ixpk= 510, nxpk= 25, iat= 81, 66, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 ILE HA 5 GLN HA 5.50 (# 511:25 Preassigned 4.43, 4.47 A) &rst ixpk= 511, nxpk= 25, iat= 47, 66, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HB2 6 GLN HA 3.50 (# 512:25 Preassigned 2.37, 2.39 A) &rst ixpk= 512, nxpk= 25, iat= 68, 66, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 GLN HB3 6 GLN HA 3.50 (# 513:25 Preassigned 2.46, 2.49 A) &rst ixpk= 513, nxpk= 25, iat= 69, 66, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 BTL HN 34 MET HA 4.50 (# 514:25 Preassigned 2.57, 2.61 A) &rst ixpk= 514, nxpk= 25, iat= 513, 498, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 MET HG- 34 MET HA 4.50 (# 515:25 Preassigned 2.41, 3.31 A) &rst ixpk= 515, nxpk= 25, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 503, 504, &end # # 37 GLU HG+ 37 GLU HA 4.50 (# 516:25 Preassigned 2.59, 3.49 A) &rst ixpk= 516, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 587, 588, &end # # 38 ILE HG1- 37 GLU HA 5.50 (# 517:25 Preassigned 3.35, 4.21 A) &rst ixpk= 517, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 38 ILE HN 37 GLU HA 2.80 (# 518:25 Preassigned 2.17, 2.23 A) &rst ixpk= 518, nxpk= 25, iat= 595, 582, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 32 GLU HA 37 GLU HA 4.50 (# 519:25 Preassigned 2.86, 3.06 A) &rst ixpk= 519, nxpk= 25, iat= 472, 582, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 GLU QB 37 GLU HA 3.50 (# 520:25 Preassigned 2.37, 2.57 A) &rst ixpk= 520, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 584, 585, &end # # 37 GLU HG- 37 GLU HA 4.50 (# 521:25 Preassigned 2.59, 3.49 A) &rst ixpk= 521, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 587, 588, &end # # 38 ILE HG1+ 37 GLU HA 5.50 (# 522:25 Preassigned 3.35, 4.21 A) &rst ixpk= 522, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 30 ILE QG2 37 GLU HA 4.50 (# 523:25 Preassigned 3.94, 4.58 A) &rst ixpk= 523, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 438, 439, 440, &end # # 31 LEU HB3 37 GLU HA 5.50 (# 524:25 Preassigned 4.77, 5.10 A) &rst ixpk= 524, nxpk= 25, iat= 456, 582, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE QD1 37 GLU HA 5.50 (# 525:25 Preassigned 2.78, 5.99 A) &rst ixpk= 525, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 65 LEU HN 65 LEU HA 5.50 (# 526:25 Preassigned 2.98, 2.99 A) &rst ixpk= 526, nxpk= 25, iat=1015,1017, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HB2 65 LEU HA 5.50 (# 527:25 Preassigned 2.77, 2.98 A) &rst ixpk= 527, nxpk= 25, iat= 819,1017, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU QD+ 65 LEU HA 3.50 (# 528:25 Preassigned 2.25, 3.88 A) &rst ixpk= 528, nxpk= 25, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HN 65 LEU HA 5.50 (# 529:25 Preassigned 3.62, 3.64 A) &rst ixpk= 529, nxpk= 25, iat=1034,1017, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS HN 65 LEU HA 5.50 (# 530:25 Preassigned 3.39, 4.13 A) &rst ixpk= 530, nxpk= 25, iat= 837,1017, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HB3 65 LEU HA 4.50 (# 532:25 Preassigned 3.03, 3.04 A) &rst ixpk= 532, nxpk= 25, iat=1020,1017, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HG+ 65 LEU HA 4.50 (# 533:25 Preassigned 2.68, 2.96 A) &rst ixpk= 533, nxpk= 25, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 844, 845, &end # # 0 AMB 25-3:534 65 LEU HA 4.50 (# 534:25 Single Ambig) &rst ixpk= 534, nxpk= 25, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1022, 55, 56, &end # # 65 LEU HB2 65 LEU HA 4.50 (# 535:25 Preassigned 2.41, 2.47 A) &rst ixpk= 535, nxpk= 25, iat=1019,1017, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HG- 65 LEU HA 5.50 (# 536:25 Preassigned 2.68, 2.96 A) &rst ixpk= 536, nxpk= 25, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 844, 845, &end # # 65 LEU QD- 65 LEU HA 4.50 (# 537:25 Preassigned 2.25, 3.88 A) &rst ixpk= 537, nxpk= 25, iat= -1,1017, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1024,1025,1026,1028,1029,1030, &end # # 52 LYS HN 65 LEU HA 5.50 (# 538:25 Preassigned 3.58, 3.79 A) &rst ixpk= 538, nxpk= 25, iat= 815,1017, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HA 26 GLN HA 5.50 (# 539:25 Preassigned 4.44, 4.51 A) &rst ixpk= 539, nxpk= 25, iat= 393, 376, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 GLN HB3 26 GLN HA 4.50 (# 540:25 Preassigned 3.04, 3.05 A) &rst ixpk= 540, nxpk= 25, iat= 379, 376, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL HG+ 34 MET HA 5.50 (# 541:25 Preassigned 3.44, 4.36 A) &rst ixpk= 541, nxpk= 25, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 520, 521, &end # # 34 MET HN 34 MET HA 3.50 (# 542:25 Preassigned 2.23, 2.24 A) &rst ixpk= 542, nxpk= 25, iat= 496, 498, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 SER HA 33 MET HA 5.50 (# 543:25 Preassigned 4.40, 4.43 A) &rst ixpk= 543, nxpk= 25, iat= 487, 498, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HA 34 MET HA 5.50 (# 545:25 Preassigned 4.42, 4.49 A) &rst ixpk= 545, nxpk= 25, iat= 515, 498, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 MET QB 34 MET HA 3.50 (# 546:25 Preassigned 2.38, 2.73 A) &rst ixpk= 546, nxpk= 25, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 500, 501, &end # # 0 AMB 25-3:547 34 MET HA 5.50 (# 547:25 Single Ambig) &rst ixpk= 547, nxpk= 25, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 520, 521, 540, &end # # 34 MET HG+ 34 MET HA 5.50 (# 548:25 Preassigned 2.41, 3.31 A) &rst ixpk= 548, nxpk= 25, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 503, 504, &end # # 0 AMB 25-3:550 37 GLU HA 5.50 (# 550:25 Single Ambig) &rst ixpk= 550, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 615, 616, 515, &end # # 51 VAL HN 50 GLU HA 2.80 (# 552:25 Preassigned 2.26, 2.35 A) &rst ixpk= 552, nxpk= 25, iat= 799, 786, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 50 GLU HN 50 GLU HA 4.50 (# 553:25 Preassigned 2.90, 2.93 A) &rst ixpk= 553, nxpk= 25, iat= 784, 786, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HG+ 50 GLU HA 4.50 (# 554:25 Preassigned 2.32, 2.86 A) &rst ixpk= 554, nxpk= 25, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 791, 792, &end # # 61 GLU HG- 6 GLN HA 5.50 (# 555:25 Preassigned 2.48, 3.26 A) &rst ixpk= 555, nxpk= 25, iat= -1, 66, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 972, 973, &end # # 0 AMB 25-3:556 50 GLU HA 3.50 (# 556:25 Single Ambig) &rst ixpk= 556, nxpk= 25, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 791, 792, 788, &end # # 50 GLU HB3 50 GLU HA 4.50 (# 557:25 Preassigned 2.97, 3.04 A) &rst ixpk= 557, nxpk= 25, iat= 789, 786, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ALA QB 50 GLU HA 4.50 (# 558:25 Preassigned 2.52, 3.71 A) &rst ixpk= 558, nxpk= 25, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 269, 270, 271, &end # # 48 VAL QG1 50 GLU HA 5.50 (# 559:25 Preassigned 3.21, 4.18 A) &rst ixpk= 559, nxpk= 25, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 18 ALA HA 50 GLU HA 5.50 (# 560:25 Preassigned 3.21, 3.58 A) &rst ixpk= 560, nxpk= 25, iat= 267, 786, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HN 11 LEU HA 5.50 (# 561:25 Preassigned 3.54, 3.61 A) &rst ixpk= 561, nxpk= 25, iat= 470, 131, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 ASN HA 10 LEU HA 5.50 (# 562:25 Preassigned 4.31, 4.32 A) &rst ixpk= 562, nxpk= 25, iat= 117, 131, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:563 11 LEU HA 5.50 (# 563:25 Single Ambig) &rst ixpk= 563, nxpk= 25, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 641, 642, 643, 58, 59, 60, &end # # 56 GLY HN 11 LEU HA 5.50 (# 564:25 Preassigned 4.34, 4.44 A) &rst ixpk= 564, nxpk= 25, iat= 896, 131, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 11 LEU HA 4.50 (# 565:25 Preassigned 2.87, 2.88 A) &rst ixpk= 565, nxpk= 25, iat= 129, 131, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HN 11 LEU HA 3.50 (# 566:25 Preassigned 2.18, 2.40 A) &rst ixpk= 566, nxpk= 25, iat= 148, 131, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HN 11 LEU HA 5.50 (# 567:25 Preassigned 3.78, 4.06 A) &rst ixpk= 567, nxpk= 25, iat= 172, 131, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HB2 11 LEU HA 5.50 (# 569:25 Preassigned 4.61, 4.68 A) &rst ixpk= 569, nxpk= 25, iat= 152, 131, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HB3 11 LEU HA 5.50 (# 570:25 Preassigned 4.19, 4.29 A) &rst ixpk= 570, nxpk= 25, iat= 153, 131, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HB3 11 LEU HA 4.50 (# 571:25 Preassigned 2.67, 3.01 A) &rst ixpk= 571, nxpk= 25, iat= 134, 131, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HB2 11 LEU HA 4.50 (# 572:25 Preassigned 2.55, 2.60 A) &rst ixpk= 572, nxpk= 25, iat= 133, 131, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HG 11 LEU HA 4.50 (# 573:25 Preassigned 2.87, 2.96 A) &rst ixpk= 573, nxpk= 25, iat= 136, 131, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU QD+ 11 LEU HA 3.50 (# 574:25 Preassigned 2.14, 3.74 A) &rst ixpk= 574, nxpk= 25, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:575 11 LEU HA 3.50 (# 575:25 Single Ambig) &rst ixpk= 575, nxpk= 25, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 27 GLU HN 26 GLN HA 2.80 (# 577:25 Preassigned 2.25, 2.28 A) &rst ixpk= 577, nxpk= 25, iat= 391, 376, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 GLN HN 26 GLN HA 4.50 (# 578:25 Preassigned 2.91, 2.92 A) &rst ixpk= 578, nxpk= 25, iat= 374, 376, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 GLN HG+ 26 GLN HA 4.50 (# 579:25 Preassigned 2.51, 2.80 A) &rst ixpk= 579, nxpk= 25, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 381, 382, &end # # 26 GLN HB2 26 GLN HA 3.50 (# 580:25 Preassigned 2.51, 2.57 A) &rst ixpk= 580, nxpk= 25, iat= 378, 376, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 LEU HN 67 GLU HA 4.50 (# 581:25 Preassigned 2.18, 2.26 A) &rst ixpk= 581, nxpk= 25, iat=1068,1055, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 PHE HN 57 ASP HA 3.50 (# 582:25 Preassigned 2.36, 2.39 A) &rst ixpk= 582, nxpk= 25, iat= 915, 905, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 ASP HN 57 ASP HA 4.50 (# 583:25 Preassigned 2.87, 2.89 A) &rst ixpk= 583, nxpk= 25, iat= 903, 905, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 PHE HB2 57 ASP HA 5.50 (# 584:25 Preassigned 4.45, 4.52 A) &rst ixpk= 584, nxpk= 25, iat= 919, 905, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HB3 57 ASP HA 5.50 (# 585:25 Preassigned 4.60, 4.71 A) &rst ixpk= 585, nxpk= 25, iat= 920, 905, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HB3 57 ASP HA 4.50 (# 586:25 Preassigned 3.02, 3.03 A) &rst ixpk= 586, nxpk= 25, iat= 908, 905, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 ASP HB2 57 ASP HA 3.50 (# 587:25 Preassigned 2.51, 2.55 A) &rst ixpk= 587, nxpk= 25, iat= 907, 905, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 GLU HB3 67 GLU HA 5.50 (# 589:25 Preassigned 3.03, 3.05 A) &rst ixpk= 589, nxpk= 25, iat=1058,1055, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HN 21 GLN HA 4.50 (# 590:25 Preassigned 2.18, 2.23 A) &rst ixpk= 590, nxpk= 25, iat= 311, 296, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 GLN HN 20 ASP HA 2.80 (# 591:25 Preassigned 2.20, 2.35 A) &rst ixpk= 591, nxpk= 25, iat= 294, 284, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 ASP HN 20 ASP HA 4.50 (# 592:25 Preassigned 2.89, 2.91 A) &rst ixpk= 592, nxpk= 25, iat= 282, 284, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 ASP HB3 20 ASP HA 4.50 (# 593:25 Preassigned 3.04, 3.04 A) &rst ixpk= 593, nxpk= 25, iat= 287, 284, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 ASP HB2 20 ASP HA 3.50 (# 594:25 Preassigned 2.46, 2.50 A) &rst ixpk= 594, nxpk= 25, iat= 286, 284, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 VAL HN 63 ASP HA 2.80 (# 597:25 Preassigned 2.33, 2.36 A) &rst ixpk= 597, nxpk= 25, iat= 999, 989, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 64 VAL HA 63 ASP HA 5.50 (# 598:25 Preassigned 4.31, 4.33 A) &rst ixpk= 598, nxpk= 25, iat=1001, 989, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 ASP HB3 63 ASP HA 4.50 (# 599:25 Preassigned 3.04, 3.04 A) &rst ixpk= 599, nxpk= 25, iat= 992, 989, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 ASP HB2 63 ASP HA 4.50 (# 600:25 Preassigned 2.54, 2.56 A) &rst ixpk= 600, nxpk= 25, iat= 991, 989, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 VAL QG2 63 ASP HA 5.50 (# 601:25 Preassigned 3.97, 4.95 A) &rst ixpk= 601, nxpk= 25, iat= -1, 989, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1009,1010,1011, &end # # 0 AMB 25-3:602 63 ASP HA 5.50 (# 602:25 Single Ambig) &rst ixpk= 602, nxpk= 25, iat= -1, 989, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1005,1006,1007, 941, 942, 943, &end # # 53 LYS QE 63 ASP HA 5.50 (# 603:25 Preassigned 5.11, 5.43 A) &rst ixpk= 603, nxpk= 25, iat= -1, 989, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 32 GLU HN 32 GLU HA 4.50 (# 604:25 Preassigned 2.94, 2.95 A) &rst ixpk= 604, nxpk= 25, iat= 470, 472, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLU HB3 32 GLU HA 4.50 (# 605:25 Unique 3.06, 3.06 A) &rst ixpk= 605, nxpk= 25, iat= 475, 472, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 SER HN 32 GLU HA 2.80 (# 607:25 Preassigned 2.18, 2.21 A) &rst ixpk= 607, nxpk= 25, iat= 485, 472, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 37 GLU HA 32 GLU HA 4.50 (# 608:25 Preassigned 2.86, 3.06 A) &rst ixpk= 608, nxpk= 25, iat= 582, 472, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLU HG+ 32 GLU HA 4.50 (# 609:25 Preassigned 2.64, 3.13 A) &rst ixpk= 609, nxpk= 25, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 32 GLU HG- 32 GLU HA 4.50 (# 610:25 Preassigned 2.64, 3.13 A) &rst ixpk= 610, nxpk= 25, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 32 GLU HB2 32 GLU HA 3.50 (# 611:25 Preassigned 2.41, 2.42 A) &rst ixpk= 611, nxpk= 25, iat= 474, 472, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 ILE QG2 32 GLU HA 5.50 (# 612:25 Preassigned 4.60, 5.48 A) &rst ixpk= 612, nxpk= 25, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 38 ILE HN 32 GLU HA 5.50 (# 613:25 Preassigned 3.94, 4.08 A) &rst ixpk= 613, nxpk= 25, iat= 595, 472, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 MET HN 32 GLU HA 5.50 (# 614:25 Preassigned 4.14, 4.31 A) &rst ixpk= 614, nxpk= 25, iat= 563, 472, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:615 20 ASP HA 5.50 (# 615:25 Single Ambig) &rst ixpk= 615, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 750, 301, 302, 231, &end # # 0 AMB 25-3:616 20 ASP HA 5.50 (# 616:25 Single Ambig) &rst ixpk= 616, nxpk= 25, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 733, 734, 735, 317, 318, 319, &end # # 61 GLU HG+ 7 MET HA 5.50 (# 617:25 Preassigned 3.66, 4.61 A) &rst ixpk= 617, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 972, 973, &end # # 8 ALA HN 7 MET HA 2.80 (# 618:25 Preassigned 2.27, 2.34 A) &rst ixpk= 618, nxpk= 25, iat= 98, 83, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 7 MET HN 7 MET HA 4.50 (# 619:25 Preassigned 2.91, 2.93 A) &rst ixpk= 619, nxpk= 25, iat= 81, 83, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 GLU HA 7 MET HA 5.50 (# 620:25 Preassigned 3.55, 3.77 A) &rst ixpk= 620, nxpk= 25, iat= 967, 83, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET QG 7 MET HA 5.50 (# 621:25 Preassigned 2.41, 3.35 A) &rst ixpk= 621, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 88, 89, &end # # 0 AMB 25-3:622 7 MET HA 5.50 (# 622:25 Single Ambig) &rst ixpk= 622, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 972, 973, 92, 93, 94, &end # # 0 AMB 25-3:623 0 AMB 25-1:623 5.50 (# 623:25 Double Ambig) &rst ixpk= 623, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 51, 52, 53, 28, 29, 30, igr2= 83, 687, &end # # 9 GLY HN 7 MET HA 7.00 (# 624:25 Preassigned 6.00, 6.16 A) &rst ixpk= 624, nxpk= 25, iat= 108, 83, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 7 MET HB- 7 MET HA 3.50 (# 626:25 Preassigned 2.41, 2.80 A) &rst ixpk= 626, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 85, 86, &end # # 0 AMB 25-3:627 44 ARG HA 5.50 (# 627:25 Single Ambig) &rst ixpk= 627, nxpk= 25, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 367, 673, &end # # 0 AMB 25-3:628 0 AMB 25-1:628 7.00 (# 628:25 Double Ambig) &rst ixpk= 628, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.27, r4=10.77, igr1= 714, 110, 111, 722, 723, igr2= 687, 83, &end # # 45 SER HB2 44 ARG HA 5.50 (# 629:25 Preassigned 4.76, 4.84 A) &rst ixpk= 629, nxpk= 25, iat= 713, 687, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG QD 44 ARG HA 5.50 (# 630:25 Preassigned 2.18, 4.37 A) &rst ixpk= 630, nxpk= 25, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 695, 696, &end # # 24 LYS HB3 44 ARG HA 4.50 (# 631:25 Preassigned 3.91, 4.29 A) &rst ixpk= 631, nxpk= 25, iat= 350, 687, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS HB2 44 ARG HA 3.50 (# 632:25 Preassigned 2.21, 2.59 A) &rst ixpk= 632, nxpk= 25, iat= 349, 687, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 SER HN 44 ARG HA 2.80 (# 634:25 Preassigned 2.27, 2.35 A) &rst ixpk= 634, nxpk= 25, iat= 709, 687, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 44 ARG HN 44 ARG HA 4.50 (# 635:25 Preassigned 2.86, 2.90 A) &rst ixpk= 635, nxpk= 25, iat= 685, 687, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS QG 44 ARG HA 4.50 (# 636:25 Preassigned 2.46, 3.78 A) &rst ixpk= 636, nxpk= 25, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 352, 353, &end # # 37 GLU HN 36 MET HA 2.80 (# 637:25 Preassigned 2.18, 2.43 A) &rst ixpk= 637, nxpk= 25, iat= 580, 565, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 36 MET HN 36 MET HA 4.50 (# 638:25 Preassigned 2.96, 2.98 A) &rst ixpk= 638, nxpk= 25, iat= 563, 565, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HG- 36 MET HA 4.50 (# 639:25 Preassigned 2.51, 2.86 A) &rst ixpk= 639, nxpk= 25, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 36 MET HB2 36 MET HA 4.50 (# 640:25 Preassigned 3.04, 3.04 A) &rst ixpk= 640, nxpk= 25, iat= 567, 565, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HB3 36 MET HA 3.50 (# 641:25 Preassigned 2.44, 2.44 A) &rst ixpk= 641, nxpk= 25, iat= 568, 565, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 HID HN 17 LYS HA 7.00 (# 642:25 Preassigned 7.05, 7.08 A) &rst ixpk= 642, nxpk= 25, iat= 210, 245, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 37 GLU QB 36 MET HA 5.50 (# 645:25 Preassigned 4.29, 4.95 A) &rst ixpk= 645, nxpk= 25, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 584, 585, &end # # 18 LYS HA 17 ALA HA 5.50 (# 646:25 Preassigned 4.42, 4.48 A) &rst ixpk= 646, nxpk= 25, iat= 245, 267, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HN 68 LEU HA 5.50 (# 649:25 Preassigned 3.85, 3.93 A) &rst ixpk= 649, nxpk= 25, iat= 784,1070, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER QB 68 LEU HA 5.50 (# 650:25 Preassigned 4.51, 5.24 A) &rst ixpk= 650, nxpk= 25, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1091,1092, &end # # 49 LYS HN 68 LEU HA 4.50 (# 651:25 Preassigned 1.86, 2.02 A) &rst ixpk= 651, nxpk= 25, iat= 762,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU HN 68 LEU HA 5.50 (# 652:25 Preassigned 2.98, 2.99 A) &rst ixpk= 652, nxpk= 25, iat=1068,1070, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER HN 68 LEU HA 2.80 (# 653:25 Preassigned 2.21, 2.27 A) &rst ixpk= 653, nxpk= 25, iat=1087,1070, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 VAL HA 68 LEU HA 4.50 (# 654:25 Preassigned 2.36, 2.46 A) &rst ixpk= 654, nxpk= 25, iat= 748,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU HB3 68 LEU HA 4.50 (# 655:25 Preassigned 2.37, 2.40 A) &rst ixpk= 655, nxpk= 25, iat=1073,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU QD2 68 LEU HA 3.50 (# 656:25 Preassigned 2.41, 3.16 A) &rst ixpk= 656, nxpk= 25, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1081,1082,1083, &end # # 19 GLY HN 68 LEU HA 7.00 (# 657:25 Preassigned 6.14, 6.30 A) &rst ixpk= 657, nxpk= 25, iat= 275,1070, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 68 LEU HB2 68 LEU HA 3.50 (# 659:25 Preassigned 3.01, 3.03 A) &rst ixpk= 659, nxpk= 25, iat=1072,1070, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:660 68 LEU HA 5.50 (# 660:25 Single Ambig) &rst ixpk= 660, nxpk= 25, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 753, 754, 324, 325, 326, &end # # 18 ALA HA 17 LYS HA 5.50 (# 661:25 Preassigned 4.42, 4.48 A) &rst ixpk= 661, nxpk= 25, iat= 267, 245, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL QG1 17 LYS HA 5.50 (# 662:25 Preassigned 3.88, 4.95 A) &rst ixpk= 662, nxpk= 25, iat= -1, 245, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 17 LYS HN 17 LYS HA 4.50 (# 663:25 Preassigned 2.89, 2.91 A) &rst ixpk= 663, nxpk= 25, iat= 243, 245, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ALA HN 17 LYS HA 2.80 (# 664:25 Preassigned 2.41, 2.43 A) &rst ixpk= 664, nxpk= 25, iat= 265, 245, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 17 VAL HA 16 LYS HA 5.50 (# 665:25 Preassigned 4.52, 4.54 A) &rst ixpk= 665, nxpk= 25, iat= 229, 245, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS QB 17 LYS HA 2.80 (# 666:25 Preassigned 2.37, 2.65 A) &rst ixpk= 666, nxpk= 25, iat= -1, 245, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 247, 248, &end # # 0 AMB 25-3:667 0 AMB 25-1:667 2.80 (# 667:25 Double Ambig) &rst ixpk= 667, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 809, 810, 811, 204, 205, 206, igr2= 245, 861, &end # # 54 LYS HN 54 LYS HA 4.50 (# 668:25 Preassigned 2.89, 2.92 A) &rst ixpk= 668, nxpk= 25, iat= 859, 861, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 BTL HA 35 MET HA 5.50 (# 669:25 Preassigned 4.43, 4.55 A) &rst ixpk= 669, nxpk= 25, iat= 515, 565, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:670 0 AMB 25-1:670 5.50 (# 670:25 Double Ambig) &rst ixpk= 670, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 231, 888, 889, igr2= 245, 861, &end # # 17 LYS HG+ 17 LYS HA 4.50 (# 671:25 Preassigned 2.54, 3.25 A) &rst ixpk= 671, nxpk= 25, iat= -1, 245, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 250, 251, &end # # 0 AMB 25-3:672 0 AMB 25-1:672 4.50 (# 672:25 Double Ambig) &rst ixpk= 672, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 866, 867, 136, 269, 270, 271, igr2= 861, 245, &end # # 0 AMB 25-3:673 0 AMB 25-1:673 5.50 (# 673:25 Double Ambig) &rst ixpk= 673, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 200, 201, 202, 805, 806, 807, igr2= 861, 245, &end # # 11 LEU QD- 54 LYS HA 5.50 (# 674:25 Preassigned 3.61, 6.13 A) &rst ixpk= 674, nxpk= 25, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 55 GLU HN 54 LYS HA 2.80 (# 675:25 Preassigned 2.39, 2.43 A) &rst ixpk= 675, nxpk= 25, iat= 881, 861, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 GLU HA 13 LYS HA 5.50 (# 676:25 Preassigned 2.92, 3.10 A) &rst ixpk= 676, nxpk= 25, iat= 883, 174, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 13 LYS HA 4.50 (# 677:25 Preassigned 2.93, 2.94 A) &rst ixpk= 677, nxpk= 25, iat= 172, 174, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LYS HG+ 13 LYS HA 5.50 (# 678:25 Preassigned 2.33, 2.78 A) &rst ixpk= 678, nxpk= 25, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 14 VAL HN 13 LYS HA 2.80 (# 679:25 Preassigned 2.32, 2.35 A) &rst ixpk= 679, nxpk= 25, iat= 194, 174, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 14 VAL HA 13 LYS HA 5.50 (# 680:25 Preassigned 4.50, 4.51 A) &rst ixpk= 680, nxpk= 25, iat= 196, 174, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HG+ 13 LYS HA 5.50 (# 681:25 Preassigned 2.28, 2.56 A) &rst ixpk= 681, nxpk= 25, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 888, 889, &end # # 13 LYS HB3 13 LYS HA 3.50 (# 682:25 Preassigned 2.48, 2.50 A) &rst ixpk= 682, nxpk= 25, iat= 177, 174, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HB2 13 LYS HA 4.50 (# 683:25 Preassigned 3.02, 3.04 A) &rst ixpk= 683, nxpk= 25, iat= 176, 174, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LYS HG- 13 LYS HA 5.50 (# 684:25 Preassigned 2.33, 2.78 A) &rst ixpk= 684, nxpk= 25, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 20 ASP HN 18 ALA HA 5.50 (# 685:25 Preassigned 3.45, 3.54 A) &rst ixpk= 685, nxpk= 25, iat= 282, 267, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL HB 18 ALA HA 3.50 (# 686:25 Preassigned 2.83, 3.07 A) &rst ixpk= 686, nxpk= 25, iat= 750, 267, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL QG2 18 ALA HA 5.50 (# 687:25 Preassigned 4.74, 5.35 A) &rst ixpk= 687, nxpk= 25, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 19 GLY HN 18 ALA HA 2.80 (# 688:25 Preassigned 2.12, 2.18 A) &rst ixpk= 688, nxpk= 25, iat= 275, 267, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 18 ALA HN 18 ALA HA 4.50 (# 689:25 Preassigned 2.81, 2.84 A) &rst ixpk= 689, nxpk= 25, iat= 265, 267, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:690 18 ALA HA 5.50 (# 690:25 Single Ambig) &rst ixpk= 690, nxpk= 25, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 786, 277, 278, &end # # 18 ALA QB 18 ALA HA 2.80 (# 691:25 Preassigned 2.46, 2.66 A) &rst ixpk= 691, nxpk= 25, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 269, 270, 271, &end # # 0 AMB 25-3:692 18 ALA HA 4.50 (# 692:25 Single Ambig) &rst ixpk= 692, nxpk= 25, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 809, 810, 811,1043,1044,1045,1047,1048,1049,1043, 1044,1045,1047,1048,1049, &end # # 48 VAL QG1 18 ALA HA 3.50 (# 693:25 Preassigned 2.15, 3.20 A) &rst ixpk= 693, nxpk= 25, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 752, 753, 754, &end # # 52 LYS HN 66 LEU HA 4.50 (# 694:25 Preassigned 2.52, 2.72 A) &rst ixpk= 694, nxpk= 25, iat= 815,1036, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLU HN 66 LEU HA 2.80 (# 695:25 Preassigned 2.19, 2.26 A) &rst ixpk= 695, nxpk= 25, iat=1053,1036, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 51 VAL HA 66 LEU HA 3.50 (# 697:25 Preassigned 2.36, 2.47 A) &rst ixpk= 697, nxpk= 25, iat= 801,1036, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 LEU HB+ 66 LEU HA 3.50 (# 698:25 Preassigned 2.44, 2.86 A) &rst ixpk= 698, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1038,1039, &end # # 66 LEU HB- 66 LEU HA 3.50 (# 699:25 Preassigned 2.44, 2.86 A) &rst ixpk= 699, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1038,1039, &end # # 52 LYS HG+ 66 LEU HA 5.50 (# 700:25 Preassigned 2.51, 3.59 A) &rst ixpk= 700, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 51 VAL QG1 66 LEU HA 5.50 (# 701:25 Unique 3.34, 4.66 A) &rst ixpk= 701, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 805, 806, 807, &end # # 0 AMB 25-3:702 66 LEU HA 5.50 (# 702:25 Single Ambig) &rst ixpk= 702, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 28, 29, 30, 756, 757, 758, &end # # 0 AMB 25-3:703 66 LEU HA 3.50 (# 703:25 Single Ambig) &rst ixpk= 703, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 66 LEU HN 65 LEU HA 5.50 (# 704:25 Preassigned 4.53, 4.59 A) &rst ixpk= 704, nxpk= 25, iat=1015,1036, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 LEU HN 66 LEU HA 5.50 (# 705:25 Preassigned 2.98, 2.99 A) &rst ixpk= 705, nxpk= 25, iat=1034,1036, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HN 66 LEU HA 5.50 (# 706:25 Preassigned 4.67, 4.76 A) &rst ixpk= 706, nxpk= 25, iat= 784,1036, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:707 66 LEU HA 5.50 (# 707:25 Single Ambig) &rst ixpk= 707, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1057, 820, &end # # 48 VAL QG1 66 LEU HA 5.50 (# 708:25 Preassigned 4.18, 5.03 A) &rst ixpk= 708, nxpk= 25, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 43 ASP HN 42 ALA HA 3.50 (# 709:25 Preassigned 2.12, 2.18 A) &rst ixpk= 709, nxpk= 25, iat= 673, 665, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 ALA HN 42 ALA HA 4.50 (# 710:25 Preassigned 2.80, 2.83 A) &rst ixpk= 710, nxpk= 25, iat= 663, 665, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ARG HN 42 ALA HA 5.50 (# 711:25 Preassigned 3.37, 3.49 A) &rst ixpk= 711, nxpk= 25, iat= 685, 665, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 ALA QB 42 ALA HA 2.80 (# 713:25 Preassigned 2.44, 2.67 A) &rst ixpk= 713, nxpk= 25, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 667, 668, 669, &end # # 3 VAL QG1 42 ALA HA 4.50 (# 714:25 Preassigned 2.53, 3.95 A) &rst ixpk= 714, nxpk= 25, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 24, 25, 26, &end # # 3 VAL QG2 42 ALA HA 4.50 (# 715:25 Preassigned 2.88, 4.08 A) &rst ixpk= 715, nxpk= 25, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 28, 29, 30, &end # # 0 AMB 25-3:716 42 ALA HA 5.50 (# 716:25 Single Ambig) &rst ixpk= 716, nxpk= 25, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 0 AMB 25-3:717 42 ALA HA 5.50 (# 717:25 Single Ambig) &rst ixpk= 717, nxpk= 25, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 412, 413, 414,1024,1025,1026,1028,1029,1030, &end # # 11 LEU HB2 10 ASN HA 5.50 (# 719:25 Preassigned 4.07, 4.11 A) &rst ixpk= 719, nxpk= 25, iat= 133, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLY HN 10 ASN HA 7.00 (# 720:25 Preassigned 5.62, 5.69 A) &rst ixpk= 720, nxpk= 25, iat= 896, 117, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 11 LEU HN 10 ASN HA 2.80 (# 721:25 Preassigned 2.18, 2.22 A) &rst ixpk= 721, nxpk= 25, iat= 129, 117, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 59 VAL HN 10 ASN HA 4.50 (# 722:25 Preassigned 3.05, 3.12 A) &rst ixpk= 722, nxpk= 25, iat= 935, 117, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HD21 10 ASN HA 5.50 (# 723:25 Preassigned 4.08, 4.11 A) &rst ixpk= 723, nxpk= 25, iat= 124, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HD 10 ASN HA 5.50 (# 724:25 Preassigned 3.95, 5.36 A) &rst ixpk= 724, nxpk= 25, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 923, 931, &end # # 58 PHE HA 10 ASN HA 3.50 (# 727:25 Preassigned 2.44, 2.48 A) &rst ixpk= 727, nxpk= 25, iat= 917, 117, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HB2 10 ASN HA 4.50 (# 728:25 Preassigned 3.05, 3.05 A) &rst ixpk= 728, nxpk= 25, iat= 119, 117, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HB3 10 ASN HA 3.50 (# 729:25 Preassigned 2.48, 2.49 A) &rst ixpk= 729, nxpk= 25, iat= 120, 117, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 VAL QG2 10 ASN HA 5.50 (# 730:25 Preassigned 2.37, 3.34 A) &rst ixpk= 730, nxpk= 25, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 11 LEU QD- 10 ASN HA 5.50 (# 731:25 Preassigned 3.93, 6.68 A) &rst ixpk= 731, nxpk= 25, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 58 PHE HB2 10 ASN HA 5.50 (# 733:25 Preassigned 4.69, 4.76 A) &rst ixpk= 733, nxpk= 25, iat= 919, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HB2 10 ASN HA 5.50 (# 734:25 Preassigned 4.07, 4.11 A) &rst ixpk= 734, nxpk= 25, iat= 133, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HN 29 ALA HA 3.50 (# 735:25 Preassigned 2.49, 2.54 A) &rst ixpk= 735, nxpk= 25, iat= 432, 424, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HN 29 ALA HA 5.50 (# 736:25 Preassigned 4.57, 4.60 A) &rst ixpk= 736, nxpk= 25, iat= 172, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA QB 29 ALA HA 2.80 (# 737:25 Preassigned 2.44, 2.66 A) &rst ixpk= 737, nxpk= 25, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 426, 427, 428, &end # # 0 AMB 25-3:738 29 ALA HA 5.50 (# 738:25 Single Ambig) &rst ixpk= 738, nxpk= 25, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1024,1025,1026,1028,1029,1030, 634, 635, 636, 412, 413, 414, &end # # 15 HID HN 29 ALA HA 4.50 (# 739:25 Preassigned 3.16, 3.19 A) &rst ixpk= 739, nxpk= 25, iat= 210, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 ALA HN 29 ALA HA 4.50 (# 740:25 Preassigned 2.89, 2.90 A) &rst ixpk= 740, nxpk= 25, iat= 422, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HD2 29 ALA HA 5.50 (# 741:25 Preassigned 2.21, 2.25 A) &rst ixpk= 741, nxpk= 25, iat= 223, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HA 0 AMB 25-1:742 5.50 (# 742:25 Single Ambig) &rst ixpk= 742, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 424, 615, 616, &end # # 0 AMB 25-3:744 0 AMB 25-1:744 5.50 (# 744:25 Double Ambig) &rst ixpk= 744, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 630, 131, igr2= 615, 616, 424, &end # # 55 GLU HA 29 ALA HA 7.00 (# 746:25 Preassigned 6.57, 6.71 A) &rst ixpk= 746, nxpk= 25, iat= 883, 424, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 31 LEU HB2 39 PRO HD+ 5.50 (# 747:25 Unique 5.95, 6.20 A) &rst ixpk= 747, nxpk= 25, iat= 455, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 615, 616, &end # # 0 AMB 25-3:748 0 AMB 25-1:748 5.50 (# 748:25 Double Ambig) &rst ixpk= 748, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14, igr1= 200, 201, 202, 605, 606, igr2= 424, 615, 616, &end # # 30 ILE QG2 39 PRO HD+ 5.50 (# 749:25 Preassigned 4.10, 5.72 A) &rst ixpk= 749, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 438, 439, 440, igr2= 615, 616, &end # # 0 AMB 25-3:750 0 AMB 25-1:750 5.50 (# 750:25 Double Ambig) &rst ixpk= 750, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.14, r4= 9.64, igr1= 176, 445, 446, 447, 233, 234, 235, igr2= 424, 615, 616, &end # # 0 AMB 25-3:751 29 ALA HA 5.50 (# 751:25 Single Ambig) &rst ixpk= 751, nxpk= 25, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 204, 205, 206, 237, 238, 239, &end # # 0 AMB 25-3:752 29 ALA HA 5.50 (# 752:25 Single Ambig) &rst ixpk= 752, nxpk= 25, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 212, 649, &end # # 27 GLU HA 29 ALA HA 7.00 (# 753:25 Unique 6.08, 6.14 A) &rst ixpk= 753, nxpk= 25, iat= 393, 424, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 39 ILE HA 38 PRO HD+ 2.80 (# 754:25 Preassigned 2.09, 2.40 A) &rst ixpk= 754, nxpk= 25, iat= 597, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 615, 616, &end # # 39 PRO HB+ 39 PRO HD+ 5.50 (# 757:25 Preassigned 2.89, 3.71 A) &rst ixpk= 757, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 621, 622, igr2= 615, 616, &end # # 39 PRO HG- 39 PRO HD+ 4.50 (# 758:25 Preassigned 2.29, 2.60 A) &rst ixpk= 758, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 618, 619, igr2= 615, 616, &end # # 39 PRO HG+ 39 PRO HD+ 4.50 (# 759:25 Preassigned 2.29, 2.60 A) &rst ixpk= 759, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 618, 619, igr2= 615, 616, &end # # 0 AMB 25-3:760 0 AMB 25-1:760 5.50 (# 760:25 Double Ambig) &rst ixpk= 760, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 584, 585, 599, igr2= 615, 616, 615, 616, &end # # 39 PRO HB- 39 PRO HD+ 5.50 (# 761:25 Preassigned 2.89, 3.71 A) &rst ixpk= 761, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 621, 622, igr2= 615, 616, &end # # 39 ILE QG2 38 PRO HD+ 5.50 (# 762:25 Preassigned 2.62, 4.13 A) &rst ixpk= 762, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 601, 602, 603, igr2= 615, 616, &end # # 0 AMB 25-3:764 39 PRO HD- 5.50 (# 764:25 Single Ambig) &rst ixpk= 764, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 605, 606, 442, 443, igr2= 615, 616, &end # # 39 ILE HG1- 38 PRO HD- 5.50 (# 765:25 Preassigned 4.52, 5.36 A) &rst ixpk= 765, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 605, 606, igr2= 615, 616, &end # # 0 AMB 25-3:766 39 PRO HD- 5.50 (# 766:25 Single Ambig) &rst ixpk= 766, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 438, 439, 440, 442, 443, igr2= 615, 616, &end # # 39 ILE HA 38 PRO HD- 3.50 (# 767:25 Preassigned 2.09, 2.40 A) &rst ixpk= 767, nxpk= 25, iat= 597, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 615, 616, &end # # 39 PRO HB+ 39 PRO HD- 5.50 (# 770:25 Preassigned 2.89, 3.71 A) &rst ixpk= 770, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 621, 622, igr2= 615, 616, &end # # 39 PRO HG- 39 PRO HD- 4.50 (# 771:25 Preassigned 2.29, 2.60 A) &rst ixpk= 771, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 618, 619, igr2= 615, 616, &end # # 39 PRO HG+ 39 PRO HD- 4.50 (# 772:25 Preassigned 2.29, 2.60 A) &rst ixpk= 772, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 618, 619, igr2= 615, 616, &end # # 0 AMB 25-3:773 39 PRO HD- 5.50 (# 773:25 Single Ambig) &rst ixpk= 773, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 584, 585, 599, igr2= 615, 616, &end # # 39 PRO HB- 39 PRO HD- 4.50 (# 774:25 Preassigned 2.89, 3.71 A) &rst ixpk= 774, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 621, 622, igr2= 615, 616, &end # # 39 ILE QG2 38 PRO HD- 4.50 (# 775:25 Preassigned 2.62, 4.13 A) &rst ixpk= 775, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 601, 602, 603, igr2= 615, 616, &end # # 39 ILE QD1 38 PRO HD- 5.50 (# 776:25 Preassigned 5.69, 6.90 A) &rst ixpk= 776, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 608, 609, 610, igr2= 615, 616, &end # # 61 GLU HN 8 ALA HA 5.50 (# 779:25 Preassigned 3.20, 3.28 A) &rst ixpk= 779, nxpk= 25, iat= 965, 100, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:780 8 ALA HA 5.50 (# 780:25 Single Ambig) &rst ixpk= 780, nxpk= 25, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 507, 508, 509, 939, &end # # 9 GLY HN 8 ALA HA 2.80 (# 781:25 Preassigned 2.21, 2.23 A) &rst ixpk= 781, nxpk= 25, iat= 108, 100, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 9 GLY HA- 8 ALA HA 5.50 (# 782:25 Preassigned 4.32, 4.42 A) &rst ixpk= 782, nxpk= 25, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 8 ALA QB 8 ALA HA 2.80 (# 783:25 Preassigned 2.43, 2.65 A) &rst ixpk= 783, nxpk= 25, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 102, 103, 104, &end # # 5 ILE QG2 8 ALA HA 5.50 (# 784:25 Preassigned 4.71, 5.24 A) &rst ixpk= 784, nxpk= 25, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 8 ALA HN 8 ALA HA 4.50 (# 785:25 Preassigned 2.88, 2.90 A) &rst ixpk= 785, nxpk= 25, iat= 98, 100, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 VAL QG2 8 ALA HA 5.50 (# 788:25 Preassigned 4.52, 5.76 A) &rst ixpk= 788, nxpk= 25, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 0 AMB 25-3:789 8 ALA HA 5.50 (# 789:25 Single Ambig) &rst ixpk= 789, nxpk= 25, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 38 ILE QD1 31 LEU HB3 5.50 (# 790:25 Preassigned 2.99, 4.47 A) &rst ixpk= 790, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 38 ILE HN 31 LEU HB3 5.50 (# 791:25 Preassigned 4.00, 4.11 A) &rst ixpk= 791, nxpk= 25, iat= 595, 456, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:793 31 LEU HB2 5.50 (# 793:25 Single Ambig) &rst ixpk= 793, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 131, 630, &end # # 38 ILE HG1- 31 LEU HB3 5.50 (# 794:25 Preassigned 3.66, 4.69 A) &rst ixpk= 794, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 31 ILE QG2 30 LEU HB3 5.50 (# 795:25 Unique 5.14, 6.03 A) &rst ixpk= 795, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 0 AMB 25-3:796 31 LEU HB3 5.50 (# 796:25 Single Ambig) &rst ixpk= 796, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 641, 642, 643, 58, 59, 60, &end # # 32 GLU HN 31 LEU HB3 5.50 (# 797:25 Preassigned 3.13, 3.23 A) &rst ixpk= 797, nxpk= 25, iat= 470, 456, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HN 31 LEU HB3 4.50 (# 798:25 Preassigned 3.56, 3.57 A) &rst ixpk= 798, nxpk= 25, iat= 451, 456, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 ILE HB 31 LEU HB3 3.50 (# 799:25 Preassigned 3.52, 3.53 A) &rst ixpk= 799, nxpk= 25, iat= 599, 456, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:801 31 LEU HB3 5.50 (# 801:25 Single Ambig) &rst ixpk= 801, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 51, 52, 53, 601, 602, 603, &end # # 0 AMB 25-3:802 31 LEU HB3 4.50 (# 802:25 Single Ambig) &rst ixpk= 802, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 6.90, r4= 7.40, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 458, &end # # 0 AMB 25-3:803 31 LEU HB3 5.50 (# 803:25 Single Ambig) &rst ixpk= 803, nxpk= 25, iat= -1, 456, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 582, 434, &end # # 32 GLU HN 31 LEU HB2 5.50 (# 804:25 Preassigned 4.09, 4.17 A) &rst ixpk= 804, nxpk= 25, iat= 470, 455, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HG1- 31 LEU HB2 5.50 (# 805:25 Preassigned 3.17, 4.02 A) &rst ixpk= 805, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 31 ILE QG2 30 LEU HB2 5.50 (# 806:25 Unique 4.33, 5.05 A) &rst ixpk= 806, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 0 AMB 25-3:807 31 LEU HB2 5.50 (# 807:25 Single Ambig) &rst ixpk= 807, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 601, 602, 603, 51, 52, 53, &end # # 31 LEU HN 31 LEU HB2 4.50 (# 808:25 Preassigned 2.29, 2.32 A) &rst ixpk= 808, nxpk= 25, iat= 451, 455, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 ILE QD1 31 LEU HB2 4.50 (# 809:25 Preassigned 2.74, 4.21 A) &rst ixpk= 809, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 641, 642, 643, &end # # 0 AMB 25-3:810 31 LEU HB2 3.50 (# 810:25 Single Ambig) &rst ixpk= 810, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 5.37, r4= 5.87, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 458, &end # # 0 AMB 25-3:811 31 LEU HB2 5.50 (# 811:25 Single Ambig) &rst ixpk= 811, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 115, 148, 628, &end # # 38 ILE HB 31 LEU HB2 4.50 (# 813:25 Preassigned 2.07, 2.11 A) &rst ixpk= 813, nxpk= 25, iat= 599, 455, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 ILE HG1- 31 LEU HB2 5.50 (# 815:25 Preassigned 3.17, 4.02 A) &rst ixpk= 815, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 0 AMB 25-3:816 31 LEU HB2 5.50 (# 816:25 Single Ambig) &rst ixpk= 816, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 582, 434, &end # # 38 ILE QD1 31 LEU HB2 5.50 (# 817:25 Preassigned 2.88, 4.18 A) &rst ixpk= 817, nxpk= 25, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 0 AMB 25-3:818 0 AMB 25-1:818 5.50 (# 818:25 Double Ambig) &rst ixpk= 818, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1087, 311, igr2= 722, 723, 722, 723, &end # # 68 LEU HB2 46 GLY HA+ 5.50 (# 819:25 Preassigned 3.80, 5.04 A) &rst ixpk= 819, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 68 LEU HB3 46 GLY HA+ 5.50 (# 820:25 Preassigned 2.81, 3.84 A) &rst ixpk= 820, nxpk= 25, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 68 LEU QD1 46 GLY HA+ 5.50 (# 821:25 Preassigned 2.25, 4.66 A) &rst ixpk= 821, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, igr2= 722, 723, &end # # 47 ILE HN 46 GLY HA+ 4.50 (# 822:25 Preassigned 2.36, 2.58 A) &rst ixpk= 822, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 722, 723, &end # # 46 GLY HN 46 GLY HA+ 5.50 (# 823:25 Preassigned 2.65, 2.82 A) &rst ixpk= 823, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 0 AMB 25-3:825 0 AMB 25-1:825 5.50 (# 825:25 Double Ambig) &rst ixpk= 825, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 737, 738,1072, igr2= 722, 723, 722, 723, &end # # 68 LEU QD2 46 GLY HA+ 5.50 (# 826:25 Preassigned 3.69, 5.73 A) &rst ixpk= 826, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1081,1082,1083, igr2= 722, 723, &end # # 47 ILE HN 46 GLY HA+ 4.50 (# 827:25 Preassigned 2.36, 2.58 A) &rst ixpk= 827, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 722, 723, &end # # 46 GLY HN 46 GLY HA+ 5.50 (# 828:25 Preassigned 2.65, 2.82 A) &rst ixpk= 828, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 46 SER HA 45 GLY HA+ 5.50 (# 829:25 Preassigned 4.39, 4.53 A) &rst ixpk= 829, nxpk= 25, iat= 711, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 48 VAL HA 46 GLY HA+ 7.00 (# 831:25 Preassigned 5.41, 6.22 A) &rst ixpk= 831, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 722, 723, &end # # 68 LEU HB3 46 GLY HA+ 5.50 (# 832:25 Preassigned 2.81, 3.84 A) &rst ixpk= 832, nxpk= 25, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 68 LEU QD1 46 GLY HA+ 5.50 (# 833:25 Preassigned 2.25, 4.66 A) &rst ixpk= 833, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, igr2= 722, 723, &end # # 68 LEU QD2 46 GLY HA+ 5.50 (# 834:25 Preassigned 3.69, 5.73 A) &rst ixpk= 834, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1081,1082,1083, igr2= 722, 723, &end # # 0 AMB 25-3:836 0 AMB 25-1:836 5.50 (# 836:25 Double Ambig) &rst ixpk= 836, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 925, 929, 81, igr2= 110, 111, 110, 111, &end # # 10 ASN HN 9 GLY HA+ 4.50 (# 837:25 Preassigned 2.21, 2.48 A) &rst ixpk= 837, nxpk= 25, iat= 115, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 110, 111, &end # # 33 SER HB2 9 GLY HA+ 5.50 (# 838:25 Preassigned 4.61, 4.88 A) &rst ixpk= 838, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 31 LEU QD- 9 GLY HA+ 5.50 (# 839:25 Preassigned 2.42, 4.92 A) &rst ixpk= 839, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, igr2= 110, 111, &end # # 10 ASN HN 9 GLY HA+ 4.50 (# 841:25 Preassigned 2.21, 2.48 A) &rst ixpk= 841, nxpk= 25, iat= 115, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 110, 111, &end # # 9 GLY HN 9 GLY HA+ 4.50 (# 842:25 Preassigned 2.81, 2.84 A) &rst ixpk= 842, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 110, 111, &end # # 58 PHE HD 9 GLY HA+ 7.00 (# 843:25 Preassigned 5.06, 7.10 A) &rst ixpk= 843, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 923, 931, igr2= 110, 111, &end # # 9 ALA HA 8 GLY HA+ 5.50 (# 844:25 Preassigned 4.32, 4.42 A) &rst ixpk= 844, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 33 SER HB2 9 GLY HA+ 5.50 (# 845:25 Preassigned 4.61, 4.88 A) &rst ixpk= 845, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 0 AMB 25-3:846 0 AMB 25-1:846 5.50 (# 846:25 Double Ambig) &rst ixpk= 846, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.58, r4=10.08, igr1= 737, 738, 692, 693, 102, 103, 104, igr2= 722, 723, 110, 111, &end # # 0 AMB 25-3:847 0 AMB 25-1:847 5.50 (# 847:25 Double Ambig) &rst ixpk= 847, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 692, 693, 455, igr2= 722, 723, 110, 111, &end # # 0 AMB 25-3:848 0 AMB 25-1:848 4.50 (# 848:25 Double Ambig) &rst ixpk= 848, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 110, 111, 110, 111, &end # # 46 GLY HN 46 GLY HA- 5.50 (# 849:25 Preassigned 2.65, 2.82 A) &rst ixpk= 849, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 0 AMB 25-3:851 46 GLY HA- 5.50 (# 851:25 Single Ambig) &rst ixpk= 851, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 729, 711, 296, igr2= 722, 723, &end # # 47 ILE HN 46 GLY HA- 4.50 (# 852:25 Preassigned 2.36, 2.58 A) &rst ixpk= 852, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 722, 723, &end # # 68 LEU HB3 46 GLY HA- 5.50 (# 854:25 Preassigned 2.81, 3.84 A) &rst ixpk= 854, nxpk= 25, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 68 LEU HB2 46 GLY HA- 5.50 (# 855:25 Preassigned 3.80, 5.04 A) &rst ixpk= 855, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 47 ILE HN 46 GLY HA- 4.50 (# 856:25 Preassigned 2.36, 2.58 A) &rst ixpk= 856, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 722, 723, &end # # 0 AMB 25-3:858 0 AMB 25-1:858 5.50 (# 858:25 Double Ambig) &rst ixpk= 858, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 945, 946, 947, 324, 325, 326, igr2= 110, 111, 722, 723, &end # # 46 GLY HN 46 GLY HA- 5.50 (# 859:25 Preassigned 2.65, 2.82 A) &rst ixpk= 859, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 0 AMB 25-3:861 46 GLY HA- 5.50 (# 861:25 Single Ambig) &rst ixpk= 861, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 729, 711, 296, igr2= 722, 723, &end # # 68 LEU HB3 46 GLY HA- 5.50 (# 862:25 Preassigned 2.81, 3.84 A) &rst ixpk= 862, nxpk= 25, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 722, 723, &end # # 9 ALA QB 8 GLY HA- 5.50 (# 863:25 Preassigned 4.32, 5.24 A) &rst ixpk= 863, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 110, 111, &end # # 9 GLY HN 9 GLY HA- 5.50 (# 864:25 Preassigned 2.81, 2.84 A) &rst ixpk= 864, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 0 AMB 25-3:865 9 GLY HA- 5.50 (# 865:25 Single Ambig) &rst ixpk= 865, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 925, 929, 81, igr2= 110, 111, &end # # 9 ALA HA 8 GLY HA- 5.50 (# 866:25 Preassigned 4.32, 4.42 A) &rst ixpk= 866, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 33 SER HB2 9 GLY HA- 5.50 (# 867:25 Preassigned 4.61, 4.88 A) &rst ixpk= 867, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 31 LEU HB2 9 GLY HA- 5.50 (# 868:25 Preassigned 4.94, 5.87 A) &rst ixpk= 868, nxpk= 25, iat= 455, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 0 AMB 25-3:869 9 GLY HA- 4.50 (# 869:25 Single Ambig) &rst ixpk= 869, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 110, 111, &end # # 10 ASN HN 9 GLY HA- 4.50 (# 870:25 Preassigned 2.21, 2.48 A) &rst ixpk= 870, nxpk= 25, iat= 115, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 110, 111, &end # # 9 ALA QB 8 GLY HA- 5.50 (# 871:25 Preassigned 4.32, 5.24 A) &rst ixpk= 871, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 110, 111, &end # # 59 VAL QG2 9 GLY HA- 5.50 (# 872:25 Preassigned 3.32, 4.72 A) &rst ixpk= 872, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 945, 946, 947, igr2= 110, 111, &end # # 10 ASN HN 9 GLY HA- 4.50 (# 873:25 Preassigned 2.21, 2.48 A) &rst ixpk= 873, nxpk= 25, iat= 115, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 110, 111, &end # # 9 GLY HN 9 GLY HA- 5.50 (# 874:25 Preassigned 2.81, 2.84 A) &rst ixpk= 874, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 0 AMB 25-3:875 9 GLY HA- 5.50 (# 875:25 Single Ambig) &rst ixpk= 875, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 925, 929, 81, igr2= 110, 111, &end # # 57 ASP HN 56 GLY HA+ 5.50 (# 876:25 Preassigned 3.28, 3.39 A) &rst ixpk= 876, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 898, 899, &end # # 63 ASP HN 62 GLY HA+ 5.50 (# 877:25 Preassigned 3.30, 3.39 A) &rst ixpk= 877, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 982, 983, &end # # 26 GLN HN 25 GLY HA+ 5.50 (# 878:25 Preassigned 3.36, 3.40 A) &rst ixpk= 878, nxpk= 25, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 369, 370, &end # # 41 VAL QG1 25 GLY HA+ 5.50 (# 881:25 Preassigned 3.42, 4.94 A) &rst ixpk= 881, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 653, 654, 655, igr2= 369, 370, &end # # 41 VAL HB 25 GLY HA+ 5.50 (# 882:25 Preassigned 2.34, 3.22 A) &rst ixpk= 882, nxpk= 25, iat= 651, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 369, 370, &end # # 25 GLY HN 25 GLY HA+ 4.50 (# 883:25 Preassigned 2.31, 2.63 A) &rst ixpk= 883, nxpk= 25, iat= 367, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 369, 370, &end # # 63 ASP HN 62 GLY HA+ 5.50 (# 884:25 Preassigned 3.30, 3.39 A) &rst ixpk= 884, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 982, 983, &end # # 62 GLY HN 62 GLY HA+ 4.50 (# 885:25 Preassigned 2.27, 2.61 A) &rst ixpk= 885, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 982, 983, &end # # 62 GLU HB3 61 GLY HA+ 5.50 (# 886:25 Preassigned 4.87, 5.35 A) &rst ixpk= 886, nxpk= 25, iat= 970, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 982, 983, &end # # 64 VAL QG1 62 GLY HA+ 5.50 (# 888:25 Preassigned 6.34, 7.42 A) &rst ixpk= 888, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1005,1006,1007, igr2= 982, 983, &end # # 57 ASP HN 56 GLY HA- 5.50 (# 889:25 Preassigned 3.28, 3.39 A) &rst ixpk= 889, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 898, 899, &end # # 56 GLU HA 55 GLY HA- 5.50 (# 890:25 Preassigned 4.29, 4.37 A) &rst ixpk= 890, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 898, 899, &end # # 56 GLU HA 55 GLY HA- 5.50 (# 892:25 Preassigned 4.29, 4.37 A) &rst ixpk= 892, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 898, 899, &end # # 63 ASP HN 62 GLY HA- 5.50 (# 893:25 Preassigned 3.30, 3.39 A) &rst ixpk= 893, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 982, 983, &end # # 62 GLY HN 62 GLY HA- 4.50 (# 894:25 Preassigned 2.27, 2.61 A) &rst ixpk= 894, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 982, 983, &end # # 4 SER HN 62 GLY HA- 7.00 (# 896:25 Preassigned 6.20, 7.32 A) &rst ixpk= 896, nxpk= 25, iat= 34, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 982, 983, &end # # 62 GLY HN 62 GLY HA- 4.50 (# 897:25 Preassigned 2.27, 2.61 A) &rst ixpk= 897, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 982, 983, &end # # 63 ASP HN 62 GLY HA- 5.50 (# 898:25 Preassigned 3.30, 3.39 A) &rst ixpk= 898, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 982, 983, &end # # 25 LYS QG 24 GLY HA- 5.50 (# 899:25 Preassigned 3.63, 4.43 A) &rst ixpk= 899, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 352, 353, igr2= 369, 370, &end # # 41 VAL QG1 25 GLY HA- 4.50 (# 900:25 Preassigned 3.42, 4.94 A) &rst ixpk= 900, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 653, 654, 655, igr2= 369, 370, &end # # 41 VAL HB 25 GLY HA- 5.50 (# 901:25 Preassigned 2.34, 3.22 A) &rst ixpk= 901, nxpk= 25, iat= 651, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 369, 370, &end # # 25 LYS QG 24 GLY HA- 5.50 (# 902:25 Preassigned 3.63, 4.43 A) &rst ixpk= 902, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 352, 353, igr2= 369, 370, &end # # 48 VAL HN 19 GLY HA- 5.50 (# 904:25 Preassigned 4.34, 5.14 A) &rst ixpk= 904, nxpk= 25, iat= 746, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 277, 278, &end # # 25 GLY HN 25 GLY HA- 3.50 (# 905:25 Preassigned 2.31, 2.63 A) &rst ixpk= 905, nxpk= 25, iat= 367, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 369, 370, &end # # 26 GLN HN 25 GLY HA- 5.50 (# 906:25 Preassigned 3.36, 3.40 A) &rst ixpk= 906, nxpk= 25, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 369, 370, &end # # 41 VAL QG1 25 GLY HA- 4.50 (# 907:25 Preassigned 3.42, 4.94 A) &rst ixpk= 907, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 653, 654, 655, igr2= 369, 370, &end # # 66 LEU HN 66 LEU HB+ 5.50 (# 909:25 Preassigned 2.47, 3.02 A) &rst ixpk= 909, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 3 VAL QG2 66 LEU HB+ 5.50 (# 910:25 Preassigned 2.37, 3.66 A) &rst ixpk= 910, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 28, 29, 30, igr2=1038,1039, &end # # 68 LEU QD2 66 LEU HB+ 5.50 (# 911:25 Preassigned 2.42, 4.20 A) &rst ixpk= 911, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1081,1082,1083, igr2=1038,1039, &end # # 67 GLU HN 66 LEU HB+ 5.50 (# 912:25 Preassigned 2.41, 3.65 A) &rst ixpk= 912, nxpk= 25, iat=1053, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 66 LEU HA 66 LEU HB+ 4.50 (# 913:25 Preassigned 2.44, 2.86 A) &rst ixpk= 913, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1038,1039, &end # # 51 VAL HA 66 LEU HB+ 5.50 (# 914:25 Preassigned 3.84, 4.89 A) &rst ixpk= 914, nxpk= 25, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 0 AMB 25-3:916 0 AMB 25-1:916 5.50 (# 916:25 Double Ambig) &rst ixpk= 916, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 24, 25, 26, 233, 234, 235, igr2=1038,1039,1038,1039, &end # # 0 AMB 25-3:917 0 AMB 25-1:917 3.50 (# 917:25 Double Ambig) &rst ixpk= 917, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, igr2=1038,1039,1038,1039, &end # # 0 AMB 25-3:918 0 AMB 25-1:918 4.50 (# 918:25 Double Ambig) &rst ixpk= 918, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 752, 753, 754, 324, 325, 326, igr2=1038,1039,1038,1039, &end # # 3 VAL HB 66 LEU HB- 4.50 (# 919:25 Preassigned 2.05, 2.72 A) &rst ixpk= 919, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1038,1039, &end # # 0 AMB 25-3:920 66 LEU HB- 5.50 (# 920:25 Single Ambig) &rst ixpk= 920, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 24, 25, 26, 233, 234, 235, igr2=1038,1039, &end # # 48 VAL QG1 66 LEU HB- 5.50 (# 921:25 Preassigned 2.70, 5.75 A) &rst ixpk= 921, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 753, 754, igr2=1038,1039, &end # # 67 GLU HN 66 LEU HB- 5.50 (# 922:25 Preassigned 2.41, 3.65 A) &rst ixpk= 922, nxpk= 25, iat=1053, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 66 LEU HA 66 LEU HB- 4.50 (# 923:25 Preassigned 2.44, 2.86 A) &rst ixpk= 923, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1038,1039, &end # # 51 VAL HA 66 LEU HB- 5.50 (# 924:25 Preassigned 3.84, 4.89 A) &rst ixpk= 924, nxpk= 25, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 0 AMB 25-3:926 66 LEU HB- 3.50 (# 926:25 Single Ambig) &rst ixpk= 926, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, igr2=1038,1039, &end # # 68 LEU QD2 66 LEU HB- 5.50 (# 927:25 Preassigned 2.42, 4.20 A) &rst ixpk= 927, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1081,1082,1083, igr2=1038,1039, &end # # 57 ASP HN 56 GLY HA+ 5.50 (# 928:25 Preassigned 3.28, 3.39 A) &rst ixpk= 928, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 898, 899, &end # # 0 AMB 25-3:930 0 AMB 25-1:930 3.50 (# 930:25 Double Ambig) &rst ixpk= 930, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 896, 275, igr2= 898, 899, 277, 278, &end # # 19 ALA QB 18 GLY HA+ 5.50 (# 931:25 Preassigned 4.32, 5.25 A) &rst ixpk= 931, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 269, 270, 271, igr2= 277, 278, &end # # 20 ASP HN 19 GLY HA+ 5.50 (# 932:25 Preassigned 3.03, 3.39 A) &rst ixpk= 932, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 277, 278, &end # # 47 ILE QG2 19 GLY HA+ 5.50 (# 934:25 Preassigned 2.73, 3.97 A) &rst ixpk= 934, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 733, 734, 735, igr2= 277, 278, &end # # 20 ASP HN 19 GLY HA+ 5.50 (# 935:25 Preassigned 3.03, 3.39 A) &rst ixpk= 935, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 277, 278, &end # # 47 ILE QG2 19 GLY HA+ 5.50 (# 936:25 Preassigned 2.73, 3.97 A) &rst ixpk= 936, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 733, 734, 735, igr2= 277, 278, &end # # 19 ALA QB 18 GLY HA+ 5.50 (# 937:25 Preassigned 4.32, 5.25 A) &rst ixpk= 937, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 269, 270, 271, igr2= 277, 278, &end # # 56 GLY HN 56 GLY HA- 3.50 (# 938:25 Preassigned 2.27, 2.61 A) &rst ixpk= 938, nxpk= 25, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 898, 899, &end # # 57 ASP HN 56 GLY HA- 5.50 (# 940:25 Preassigned 3.28, 3.39 A) &rst ixpk= 940, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 898, 899, &end # # 20 ASP HN 19 GLY HA- 5.50 (# 941:25 Preassigned 3.03, 3.39 A) &rst ixpk= 941, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 277, 278, &end # # 47 ILE QG2 19 GLY HA- 4.50 (# 943:25 Preassigned 2.73, 3.97 A) &rst ixpk= 943, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 733, 734, 735, igr2= 277, 278, &end # # 19 ALA QB 18 GLY HA- 5.50 (# 944:25 Preassigned 4.32, 5.25 A) &rst ixpk= 944, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 269, 270, 271, igr2= 277, 278, &end # # 19 GLY HN 19 GLY HA- 3.50 (# 945:25 Preassigned 2.28, 2.61 A) &rst ixpk= 945, nxpk= 25, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 277, 278, &end # # 51 VAL QG1 66 LEU HB+ 5.50 (# 946:25 Unique 4.43, 6.29 A) &rst ixpk= 946, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 805, 806, 807, igr2=1038,1039, &end # # 66 LEU HN 66 LEU HB+ 5.50 (# 947:25 Preassigned 2.47, 3.02 A) &rst ixpk= 947, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 3 VAL QG2 66 LEU HB- 5.50 (# 948:25 Preassigned 2.37, 3.66 A) &rst ixpk= 948, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 28, 29, 30, igr2=1038,1039, &end # # 51 VAL QG1 66 LEU HB- 5.50 (# 949:25 Unique 4.43, 6.29 A) &rst ixpk= 949, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 805, 806, 807, igr2=1038,1039, &end # # 68 LEU QD2 66 LEU HB- 5.50 (# 950:25 Preassigned 2.42, 4.20 A) &rst ixpk= 950, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1081,1082,1083, igr2=1038,1039, &end # # 68 LEU HN 68 LEU HB3 5.50 (# 951:25 Preassigned 3.76, 3.80 A) &rst ixpk= 951, nxpk= 25, iat=1068,1073, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER HN 68 LEU HB3 5.50 (# 952:25 Preassigned 2.36, 2.88 A) &rst ixpk= 952, nxpk= 25, iat=1087,1073, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 LEU QD1 68 LEU HB3 4.50 (# 954:25 Preassigned 2.46, 3.09 A) &rst ixpk= 954, nxpk= 25, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1077,1078,1079, &end # # 68 LEU HA 68 LEU HB3 4.50 (# 955:25 Preassigned 2.37, 2.40 A) &rst ixpk= 955, nxpk= 25, iat=1070,1073, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 SER HN 68 LEU HB2 4.50 (# 957:25 Preassigned 3.41, 3.81 A) &rst ixpk= 957, nxpk= 25, iat=1087,1072, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU HN 68 LEU HB2 5.50 (# 958:25 Preassigned 2.64, 2.71 A) &rst ixpk= 958, nxpk= 25, iat=1068,1072, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:959 68 LEU HB2 5.50 (# 959:25 Single Ambig) &rst ixpk= 959, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 727,1053, &end # # 68 LEU HA 68 LEU HB2 4.50 (# 960:25 Preassigned 3.01, 3.03 A) &rst ixpk= 960, nxpk= 25, iat=1070,1072, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU QD1 68 LEU HB2 4.50 (# 963:25 Preassigned 2.41, 3.08 A) &rst ixpk= 963, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1077,1078,1079, &end # # 68 LEU QD2 68 LEU HB2 4.50 (# 964:25 Preassigned 3.75, 3.95 A) &rst ixpk= 964, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1081,1082,1083, &end # # 65 LEU HN 65 LEU HB3 4.50 (# 965:25 Preassigned 2.57, 2.67 A) &rst ixpk= 965, nxpk= 25, iat=1015,1020, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 LEU HN 65 LEU HB3 4.50 (# 966:25 Preassigned 2.41, 2.61 A) &rst ixpk= 966, nxpk= 25, iat=1034,1020, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 VAL HB 65 LEU HB3 5.50 (# 967:25 Preassigned 2.71, 2.97 A) &rst ixpk= 967, nxpk= 25, iat= 22,1020, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HG 65 LEU HB3 3.50 (# 968:25 Preassigned 2.47, 2.57 A) &rst ixpk= 968, nxpk= 25, iat=1022,1020, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 VAL QG1 65 LEU HB3 5.50 (# 970:25 Preassigned 2.86, 4.35 A) &rst ixpk= 970, nxpk= 25, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 24, 25, 26, &end # # 0 AMB 25-3:971 65 LEU HB3 4.50 (# 971:25 Single Ambig) &rst ixpk= 971, nxpk= 25, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1024,1025,1026,1028,1029,1030,1043,1044,1045,1047, 1048,1049, &end # # 65 LEU QD- 65 LEU HB3 3.50 (# 972:25 Preassigned 2.39, 3.46 A) &rst ixpk= 972, nxpk= 25, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1=1024,1025,1026,1028,1029,1030, &end # # 65 LEU HA 65 LEU HB3 5.50 (# 973:25 Preassigned 3.03, 3.04 A) &rst ixpk= 973, nxpk= 25, iat=1017,1020, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:974 65 LEU HB3 7.00 (# 974:25 Single Ambig) &rst ixpk= 974, nxpk= 25, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 9.15, r4= 9.65, igr1= 844, 845, 805, 806, 807, &end # # 5 ILE HG1+ 65 LEU HB3 5.50 (# 975:25 Preassigned 3.72, 4.65 A) &rst ixpk= 975, nxpk= 25, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 55, 56, &end # # 5 ILE HB 65 LEU HB2 5.50 (# 976:25 Preassigned 4.16, 4.61 A) &rst ixpk= 976, nxpk= 25, iat= 49,1019, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:977 65 LEU HB2 5.50 (# 977:25 Single Ambig) &rst ixpk= 977, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, igr1= 138, 139, 140, 142, 143, 144, 458, &end # # 0 AMB 25-3:979 65 LEU HB2 3.50 (# 979:25 Single Ambig) &rst ixpk= 979, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 55, 56,1022, &end # # 0 AMB 25-3:981 65 LEU HB2 3.50 (# 981:25 Single Ambig) &rst ixpk= 981, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 58, 59, 60,1024,1025,1026,1028,1029,1030, &end # # 65 LEU HN 65 LEU HB2 5.50 (# 982:25 Preassigned 2.83, 3.19 A) &rst ixpk= 982, nxpk= 25, iat=1015,1019, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HA 65 LEU HB2 4.50 (# 983:25 Preassigned 2.41, 2.47 A) &rst ixpk= 983, nxpk= 25, iat=1017,1019, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:984 65 LEU HB2 5.50 (# 984:25 Single Ambig) &rst ixpk= 984, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 844, 845, 805, 806, 807, &end # # 65 LEU QD+ 65 LEU HB2 4.50 (# 985:25 Preassigned 2.37, 3.30 A) &rst ixpk= 985, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HN 65 LEU HB2 5.50 (# 986:25 Preassigned 3.63, 3.93 A) &rst ixpk= 986, nxpk= 25, iat=1034,1019, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 SER HN 44 ARG QD 5.50 (# 987:25 Unique 3.91, 5.69 A) &rst ixpk= 987, nxpk= 25, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 695, 696, &end # # 44 ARG HA 44 ARG QD 5.50 (# 988:25 Unique 2.18, 4.37 A) &rst ixpk= 988, nxpk= 25, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 695, 696, &end # # 24 LYS QE 44 ARG QD 5.50 (# 991:25 Preassigned 4.10, 6.97 A) &rst ixpk= 991, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 358, 359, igr2= 695, 696, &end # # 44 ASP HB2 43 ARG QD 5.50 (# 992:25 Preassigned 3.83, 5.35 A) &rst ixpk= 992, nxpk= 25, iat= 677, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 695, 696, &end # # 44 ARG HB+ 44 ARG QD 4.50 (# 993:25 Preassigned 2.27, 3.35 A) &rst ixpk= 993, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 689, 690, igr2= 695, 696, &end # # 44 ARG HB- 44 ARG QD 4.50 (# 994:25 Preassigned 2.27, 3.35 A) &rst ixpk= 994, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 689, 690, igr2= 695, 696, &end # # 44 ARG HG+ 44 ARG QD 3.50 (# 995:25 Preassigned 2.25, 2.67 A) &rst ixpk= 995, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 692, 693, igr2= 695, 696, &end # # 44 ARG HG- 44 ARG QD 3.50 (# 996:25 Preassigned 2.25, 2.67 A) &rst ixpk= 996, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 692, 693, igr2= 695, 696, &end # # 68 LEU QD1 44 ARG QD 4.50 (# 997:25 Preassigned 2.41, 5.10 A) &rst ixpk= 997, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1077,1078,1079, igr2= 695, 696, &end # # 44 ARG HN 44 ARG QD 5.50 (# 998:25 Preassigned 2.22, 4.17 A) &rst ixpk= 998, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 695, 696, &end # # 3 VAL QG1 44 ARG QD 5.50 (# 1002:25 Preassigned 3.21, 6.50 A) &rst ixpk= 1002, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 24, 25, 26, igr2= 695, 696, &end # # 35 BTL HB2 35 BTL HE- 5.50 (# 1003:25 Preassigned 2.30, 4.45 A) &rst ixpk= 1003, nxpk= 25, iat= 517, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 526, 527, &end # # 64 VAL HN 53 LYS QE 5.50 (# 1004:25 Preassigned 3.76, 4.00 A) &rst ixpk= 1004, nxpk= 25, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 850, 851, &end # # 60 ASN HN 53 LYS QE 5.50 (# 1005:25 Preassigned 4.39, 5.28 A) &rst ixpk= 1005, nxpk= 25, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 850, 851, &end # # 57 ASP HB2 53 LYS QE 5.50 (# 1006:25 Preassigned 6.16, 6.83 A) &rst ixpk= 1006, nxpk= 25, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 850, 851, &end # # 12 TRP HB2 30 ILE HB 5.50 (# 1007:25 Preassigned 4.21, 4.56 A) &rst ixpk= 1007, nxpk= 25, iat= 152, 436, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1008 35 BTL HE- 5.50 (# 1008:25 Single Ambig) &rst ixpk= 1008, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 520, 521, 540, igr2= 526, 527, &end # # 35 BTL HZ1 35 BTL HE- 4.50 (# 1009:25 Preassigned 2.29, 2.66 A) &rst ixpk= 1009, nxpk= 25, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 526, 527, &end # # 35 BTL HD+ 35 BTL HE- 3.50 (# 1011:25 Preassigned 2.37, 2.62 A) &rst ixpk= 1011, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 523, 524, igr2= 526, 527, &end # # 35 BTL HG+ 35 BTL HE- 4.50 (# 1012:25 Preassigned 2.46, 3.37 A) &rst ixpk= 1012, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 520, 521, igr2= 526, 527, &end # # 0 AMB 25-3:1013 0 AMB 25-1:1013 2.80 (# 1013:25 Double Ambig) &rst ixpk= 1013, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 869, 870, 253, 254, igr2= 872, 873, 256, 257, &end # # 0 AMB 25-3:1015 0 AMB 25-1:1015 5.50 (# 1015:25 Double Ambig) &rst ixpk= 1015, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 861, 284, 245, igr2= 872, 873, 256, 257, &end # # 0 AMB 25-3:1016 0 AMB 25-1:1016 4.50 (# 1016:25 Double Ambig) &rst ixpk= 1016, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 866, 867, 250, 251, igr2= 872, 873, 256, 257, &end # # 0 AMB 25-3:1017 0 AMB 25-1:1017 4.50 (# 1017:25 Double Ambig) &rst ixpk= 1017, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 866, 867, 250, 251, igr2= 872, 873, 256, 257, &end # # 0 AMB 25-3:1019 0 AMB 25-1:1019 2.80 (# 1019:25 Double Ambig) &rst ixpk= 1019, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, igr1= 355, 356, 847, 848, 350, igr2= 358, 359, 850, 851, &end # # 24 LYS QG 24 LYS QE 3.50 (# 1020:25 Preassigned 2.42, 3.25 A) &rst ixpk= 1020, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 352, 353, igr2= 358, 359, &end # # 59 VAL HA 53 LYS QE 5.50 (# 1022:25 Preassigned 2.88, 4.08 A) &rst ixpk= 1022, nxpk= 25, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 850, 851, &end # # 63 ASP HB2 53 LYS QE 4.50 (# 1023:25 Preassigned 4.68, 5.21 A) &rst ixpk= 1023, nxpk= 25, iat= 991, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 850, 851, &end # # 53 LYS HD- 53 LYS QE 3.50 (# 1024:25 Preassigned 2.39, 2.76 A) &rst ixpk= 1024, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 847, 848, igr2= 850, 851, &end # # 59 VAL QG1 53 LYS QE 4.50 (# 1025:25 Preassigned 1.95, 3.75 A) &rst ixpk= 1025, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 941, 942, 943, igr2= 850, 851, &end # # 59 VAL QG2 53 LYS QE 5.50 (# 1026:25 Preassigned 5.36, 6.65 A) &rst ixpk= 1026, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 945, 946, 947, igr2= 850, 851, &end # # 43 ASP HA 24 LYS QE 5.50 (# 1027:25 Preassigned 2.96, 5.16 A) &rst ixpk= 1027, nxpk= 25, iat= 675, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 358, 359, &end # # 0 AMB 25-3:1028 0 AMB 25-1:1028 5.50 (# 1028:25 Double Ambig) &rst ixpk= 1028, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1017, 369, 370, igr2= 850, 851, 358, 359, &end # # 53 LYS HG+ 53 LYS QE 3.50 (# 1029:25 Preassigned 2.21, 2.83 A) &rst ixpk= 1029, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 844, 845, igr2= 850, 851, &end # # 35 BTL HZ1 35 BTL HE+ 3.50 (# 1030:25 Preassigned 2.29, 2.66 A) &rst ixpk= 1030, nxpk= 25, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 526, 527, &end # # 35 BTL HB2 35 BTL HE+ 5.50 (# 1032:25 Preassigned 2.30, 4.45 A) &rst ixpk= 1032, nxpk= 25, iat= 517, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 526, 527, &end # # 35 BTL HD- 35 BTL HE+ 4.50 (# 1033:25 Preassigned 2.37, 2.62 A) &rst ixpk= 1033, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 523, 524, igr2= 526, 527, &end # # 35 BTL HG+ 35 BTL HE+ 4.50 (# 1034:25 Preassigned 2.46, 3.37 A) &rst ixpk= 1034, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 520, 521, igr2= 526, 527, &end # # 8 ALA QB 60 ASN HB+ 5.50 (# 1036:25 Preassigned 4.93, 5.94 A) &rst ixpk= 1036, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 955, 956, &end # # 60 ASN HD22 60 ASN HB+ 5.50 (# 1037:25 Preassigned 2.54, 3.10 A) &rst ixpk= 1037, nxpk= 25, iat= 961, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 955, 956, &end # # 60 VAL HA 59 ASN HB+ 5.50 (# 1038:25 Unique 3.88, 4.56 A) &rst ixpk= 1038, nxpk= 25, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 955, 956, &end # # 0 AMB 25-3:1039 0 AMB 25-1:1039 3.50 (# 1039:25 Double Ambig) &rst ixpk= 1039, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 965, 951, igr2= 955, 956, 955, 956, &end # # 60 ASN HD21 60 ASN HB+ 5.50 (# 1040:25 Preassigned 3.63, 3.90 A) &rst ixpk= 1040, nxpk= 25, iat= 960, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 955, 956, &end # # 60 ASN HA 60 ASN HB+ 4.50 (# 1041:25 Preassigned 2.85, 2.89 A) &rst ixpk= 1041, nxpk= 25, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 955, 956, &end # # 8 ALA QB 60 ASN HB- 5.50 (# 1042:25 Preassigned 4.93, 5.94 A) &rst ixpk= 1042, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 955, 956, &end # # 0 AMB 25-3:1043 60 ASN HB- 3.50 (# 1043:25 Single Ambig) &rst ixpk= 1043, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 965, 951, igr2= 955, 956, &end # # 60 ASN HD21 60 ASN HB- 4.50 (# 1044:25 Preassigned 3.63, 3.90 A) &rst ixpk= 1044, nxpk= 25, iat= 960, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 955, 956, &end # # 60 VAL HA 59 ASN HB- 5.50 (# 1045:25 Preassigned 3.88, 4.56 A) &rst ixpk= 1045, nxpk= 25, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 955, 956, &end # # 60 ASN HA 60 ASN HB- 4.50 (# 1046:25 Preassigned 2.85, 2.89 A) &rst ixpk= 1046, nxpk= 25, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 955, 956, &end # # 30 ILE HN 30 ILE HB 5.50 (# 1047:25 Preassigned 2.72, 2.84 A) &rst ixpk= 1047, nxpk= 25, iat= 432, 436, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 30 ILE HB 5.50 (# 1048:25 Preassigned 2.43, 2.61 A) &rst ixpk= 1048, nxpk= 25, iat= 172, 436, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1049 30 ILE HB 5.50 (# 1049:25 Single Ambig) &rst ixpk= 1049, nxpk= 25, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 167, 220, &end # # 30 ILE HA 30 ILE HB 5.50 (# 1050:25 Preassigned 3.05, 3.05 A) &rst ixpk= 1050, nxpk= 25, iat= 434, 436, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1051 30 ILE HB 2.80 (# 1051:25 Single Ambig) &rst ixpk= 1051, nxpk= 25, iat= -1, 436, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 438, 439, 440, 442, 443, 445, 446, 447, &end # # 12 TRP HD1 30 ILE HB 5.50 (# 1052:25 Preassigned 5.07, 5.11 A) &rst ixpk= 1052, nxpk= 25, iat= 156, 436, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HA 52 LYS HE- 5.50 (# 1053:25 Preassigned 2.63, 4.40 A) &rst ixpk= 1053, nxpk= 25, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 828, 829, &end # # 0 AMB 25-3:1055 0 AMB 25-1:1055 5.50 (# 1055:25 Double Ambig) &rst ixpk= 1055, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 689, 690, 791, 792,1003, 788, igr2= 358, 359, 828, 829, 775, 776, &end # # 49 LYS HD+ 49 LYS QE 4.50 (# 1056:25 Preassigned 2.34, 2.69 A) &rst ixpk= 1056, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 772, 773, igr2= 775, 776, &end # # 49 LYS HG- 49 LYS QE 4.50 (# 1057:25 Preassigned 2.33, 3.24 A) &rst ixpk= 1057, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 769, 770, igr2= 775, 776, &end # # 0 AMB 25-3:1060 0 AMB 25-1:1060 5.50 (# 1060:25 Double Ambig) &rst ixpk= 1060, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1058, 789, igr2= 828, 829, 828, 829, &end # # 52 LYS QD 52 LYS HE+ 5.50 (# 1061:25 Preassigned 2.34, 2.76 A) &rst ixpk= 1061, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 825, 826, igr2= 828, 829, &end # # 52 LYS HA 52 LYS HE+ 5.50 (# 1062:25 Preassigned 2.63, 4.40 A) &rst ixpk= 1062, nxpk= 25, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 828, 829, &end # # 60 ASN HD22 60 ASN HB- 5.50 (# 1064:25 Preassigned 2.54, 3.10 A) &rst ixpk= 1064, nxpk= 25, iat= 961, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 955, 956, &end # # 50 GLU HN 0 AMB 25-1:1065 5.50 (# 1065:25 Single Ambig) &rst ixpk= 1065, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr2= 828, 829, 775, 776, &end # # 15 HID HE1 13 LYS HE- 5.50 (# 1066:25 Preassigned 2.34, 3.20 A) &rst ixpk= 1066, nxpk= 25, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 55 GLU HG- 13 LYS HE- 5.50 (# 1068:25 Preassigned 6.31, 6.97 A) &rst ixpk= 1068, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 888, 889, igr2= 185, 186, &end # # 13 LYS HD- 13 LYS HE- 4.50 (# 1069:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1069, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 182, 183, igr2= 185, 186, &end # # 30 ILE QD1 13 LYS HE- 5.50 (# 1070:25 Preassigned 2.08, 3.15 A) &rst ixpk= 1070, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 445, 446, 447, igr2= 185, 186, &end # # 13 TRP HH2 12 LYS HE+ 5.50 (# 1071:25 Preassigned 5.12, 6.09 A) &rst ixpk= 1071, nxpk= 25, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 13 LYS HD+ 13 LYS HE- 5.50 (# 1074:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1074, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 182, 183, igr2= 185, 186, &end # # 13 LYS HG- 13 LYS HE- 5.50 (# 1075:25 Preassigned 2.38, 3.29 A) &rst ixpk= 1075, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 179, 180, igr2= 185, 186, &end # # 13 LYS HG+ 13 LYS HE- 5.50 (# 1076:25 Preassigned 2.38, 3.29 A) &rst ixpk= 1076, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 179, 180, igr2= 185, 186, &end # # 13 TRP HH2 12 LYS HE- 5.50 (# 1077:25 Preassigned 5.12, 6.09 A) &rst ixpk= 1077, nxpk= 25, iat= 163, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 27 GLU HG+ 13 LYS HE- 5.50 (# 1078:25 Preassigned 6.14, 7.21 A) &rst ixpk= 1078, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 398, 399, igr2= 185, 186, &end # # 27 GLU HG+ 13 LYS HE+ 5.50 (# 1079:25 Preassigned 6.14, 7.21 A) &rst ixpk= 1079, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 398, 399, igr2= 185, 186, &end # # 55 GLU HG- 13 LYS HE+ 5.50 (# 1080:25 Preassigned 6.31, 6.97 A) &rst ixpk= 1080, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 888, 889, igr2= 185, 186, &end # # 13 LYS HD+ 13 LYS HE+ 4.50 (# 1081:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1081, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 182, 183, igr2= 185, 186, &end # # 30 ILE QD1 13 LYS HE+ 5.50 (# 1082:25 Preassigned 2.08, 3.15 A) &rst ixpk= 1082, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 445, 446, 447, igr2= 185, 186, &end # # 13 LYS HG- 13 LYS HE+ 5.50 (# 1083:25 Preassigned 2.38, 3.29 A) &rst ixpk= 1083, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 179, 180, igr2= 185, 186, &end # # 15 HID HE1 13 LYS HE+ 5.50 (# 1084:25 Preassigned 2.34, 3.20 A) &rst ixpk= 1084, nxpk= 25, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 13 LYS HD- 13 LYS HE+ 5.50 (# 1087:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1087, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 182, 183, igr2= 185, 186, &end # # 13 LYS HG+ 13 LYS HE+ 4.50 (# 1088:25 Preassigned 2.38, 3.29 A) &rst ixpk= 1088, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 179, 180, igr2= 185, 186, &end # # 54 LYS HN 57 ASP HB3 5.50 (# 1089:25 Preassigned 2.36, 2.53 A) &rst ixpk= 1089, nxpk= 25, iat= 859, 908, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HN 57 ASP HB3 3.50 (# 1090:25 Preassigned 2.60, 2.68 A) &rst ixpk= 1090, nxpk= 25, iat= 903, 908, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 ASP HA 57 ASP HB3 4.50 (# 1091:25 Preassigned 3.02, 3.03 A) &rst ixpk= 1091, nxpk= 25, iat= 905, 908, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HB3 57 ASP HB3 5.50 (# 1092:25 Preassigned 2.54, 2.64 A) &rst ixpk= 1092, nxpk= 25, iat= 842, 908, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU QD+ 57 ASP HB3 5.50 (# 1093:25 Preassigned 2.46, 5.51 A) &rst ixpk= 1093, nxpk= 25, iat= -1, 908, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 54 LYS HG+ 57 ASP HB2 5.50 (# 1094:25 Unique 2.23, 2.92 A) &rst ixpk= 1094, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 866, 867, &end # # 0 AMB 25-3:1095 20 ASP HB3 4.50 (# 1095:25 Single Ambig) &rst ixpk= 1095, nxpk= 25, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 243, 294, &end # # 59 VAL QG1 57 ASP HB3 5.50 (# 1096:25 Preassigned 2.95, 4.35 A) &rst ixpk= 1096, nxpk= 25, iat= -1, 908, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 941, 942, 943, &end # # 0 AMB 25-3:1097 57 ASP HB3 5.50 (# 1097:25 Single Ambig) &rst ixpk= 1097, nxpk= 25, iat= -1, 908, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 133, 866, 867, 844, 845, &end # # 0 AMB 25-3:1098 57 ASP HB3 5.50 (# 1098:25 Single Ambig) &rst ixpk= 1098, nxpk= 25, iat= -1, 908, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 847, 848, 869, 870, &end # # 11 LEU QD- 57 ASP HB3 5.50 (# 1099:25 Preassigned 2.46, 5.51 A) &rst ixpk= 1099, nxpk= 25, iat= -1, 908, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 32 GLU HN 10 ASN HB2 5.50 (# 1100:25 Preassigned 3.72, 3.79 A) &rst ixpk= 1100, nxpk= 25, iat= 470, 119, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 10 ASN HB2 5.50 (# 1101:25 Preassigned 3.99, 4.15 A) &rst ixpk= 1101, nxpk= 25, iat= 129, 119, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HN 10 ASN HB2 3.50 (# 1102:25 Preassigned 2.66, 2.72 A) &rst ixpk= 1102, nxpk= 25, iat= 115, 119, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HD21 10 ASN HB2 4.50 (# 1103:25 Preassigned 2.29, 2.30 A) &rst ixpk= 1103, nxpk= 25, iat= 124, 119, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HD22 10 ASN HB2 5.50 (# 1104:25 Preassigned 3.56, 3.57 A) &rst ixpk= 1104, nxpk= 25, iat= 125, 119, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HA 10 ASN HB2 4.50 (# 1105:25 Preassigned 3.05, 3.05 A) &rst ixpk= 1105, nxpk= 25, iat= 117, 119, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLU HG+ 10 ASN HB3 7.00 (# 1107:25 Preassigned 5.65, 6.03 A) &rst ixpk= 1107, nxpk= 25, iat= -1, 120, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 477, 478, &end # # 63 ASP HA 63 ASP HB3 4.50 (# 1108:25 Preassigned 3.04, 3.04 A) &rst ixpk= 1108, nxpk= 25, iat= 989, 992, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1110 0 AMB 25-1:1110 4.50 (# 1110:25 Double Ambig) &rst ixpk= 1110, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 58, 59, 60, 941, 942, 943,1005,1006,1007, igr2= 992, 828, 829, &end # # 60 ASN HN 63 ASP HB3 5.50 (# 1111:25 Preassigned 1.92, 2.00 A) &rst ixpk= 1111, nxpk= 25, iat= 951, 992, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 VAL HN 63 ASP HB3 5.50 (# 1112:25 Preassigned 3.54, 3.62 A) &rst ixpk= 1112, nxpk= 25, iat= 999, 992, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HB2 52 LYS HE+ 4.50 (# 1113:25 Preassigned 1.96, 3.00 A) &rst ixpk= 1113, nxpk= 25, iat=1057, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 828, 829, &end # # 5 ILE HB 63 ASP HB3 5.50 (# 1114:25 Preassigned 2.57, 2.73 A) &rst ixpk= 1114, nxpk= 25, iat= 49, 992, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HN 57 ASP HB2 4.50 (# 1115:25 Preassigned 2.28, 2.43 A) &rst ixpk= 1115, nxpk= 25, iat= 903, 907, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HB3 57 ASP HB2 5.50 (# 1116:25 Preassigned 3.14, 3.80 A) &rst ixpk= 1116, nxpk= 25, iat= 842, 907, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU QD+ 57 ASP HB2 5.50 (# 1117:25 Preassigned 3.93, 6.77 A) &rst ixpk= 1117, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 53 LYS HD+ 57 ASP HB2 5.50 (# 1118:25 Preassigned 3.60, 4.46 A) &rst ixpk= 1118, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 57 ASP HA 57 ASP HB2 3.50 (# 1119:25 Preassigned 2.51, 2.55 A) &rst ixpk= 1119, nxpk= 25, iat= 905, 907, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 LYS HB3 57 ASP HB2 5.50 (# 1120:25 Preassigned 3.14, 3.80 A) &rst ixpk= 1120, nxpk= 25, iat= 842, 907, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 VAL QG1 57 ASP HB2 5.50 (# 1121:25 Preassigned 4.69, 6.08 A) &rst ixpk= 1121, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 941, 942, 943, &end # # 54 LYS HN 57 ASP HB2 5.50 (# 1122:25 Preassigned 2.21, 2.53 A) &rst ixpk= 1122, nxpk= 25, iat= 859, 907, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HN 57 ASP HB2 4.50 (# 1123:25 Preassigned 3.87, 3.99 A) &rst ixpk= 1123, nxpk= 25, iat= 915, 907, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HD+ 57 ASP HB2 5.50 (# 1124:25 Preassigned 3.60, 4.46 A) &rst ixpk= 1124, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 12 TRP HA 10 ASN HB3 5.50 (# 1125:25 Preassigned 4.62, 4.78 A) &rst ixpk= 1125, nxpk= 25, iat= 150, 120, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HD21 10 ASN HB3 5.50 (# 1128:25 Preassigned 3.50, 3.51 A) &rst ixpk= 1128, nxpk= 25, iat= 124, 120, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 10 ASN HB3 5.50 (# 1129:25 Preassigned 2.96, 3.23 A) &rst ixpk= 1129, nxpk= 25, iat= 129, 120, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HA 10 ASN HB3 4.50 (# 1130:25 Preassigned 2.48, 2.49 A) &rst ixpk= 1130, nxpk= 25, iat= 117, 120, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 VAL HN 63 ASP HB2 5.50 (# 1131:25 Preassigned 4.02, 4.07 A) &rst ixpk= 1131, nxpk= 25, iat= 999, 991, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 ASP HA 63 ASP HB2 4.50 (# 1132:25 Preassigned 2.54, 2.56 A) &rst ixpk= 1132, nxpk= 25, iat= 989, 991, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS QE 63 ASP HB2 4.50 (# 1133:25 Preassigned 4.68, 5.21 A) &rst ixpk= 1133, nxpk= 25, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 850, 851, &end # # 60 ASN HN 63 ASP HB2 5.50 (# 1134:25 Preassigned 2.19, 2.34 A) &rst ixpk= 1134, nxpk= 25, iat= 951, 991, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1135 63 ASP HB2 5.50 (# 1135:25 Single Ambig) &rst ixpk= 1135, nxpk= 25, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 58, 59, 60, 941, 942, 943, &end # # 63 ASP HN 63 ASP HB2 4.50 (# 1136:25 Preassigned 2.47, 2.51 A) &rst ixpk= 1136, nxpk= 25, iat= 987, 991, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ILE HB 63 ASP HB2 5.50 (# 1138:25 Preassigned 3.81, 4.08 A) &rst ixpk= 1138, nxpk= 25, iat= 49, 991, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1139 63 ASP HB2 5.50 (# 1139:25 Single Ambig) &rst ixpk= 1139, nxpk= 25, iat= -1, 991, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 58, 59, 60, 941, 942, 943, &end # # 12 TRP HN 11 LEU HB3 5.50 (# 1140:25 Preassigned 3.73, 4.38 A) &rst ixpk= 1140, nxpk= 25, iat= 148, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HA 11 LEU HB3 5.50 (# 1141:25 Preassigned 2.35, 3.63 A) &rst ixpk= 1141, nxpk= 25, iat= 883, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLY HN 11 LEU HB3 5.50 (# 1142:25 Preassigned 2.91, 3.01 A) &rst ixpk= 1142, nxpk= 25, iat= 896, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 11 LEU HB3 4.50 (# 1143:25 Preassigned 2.52, 2.63 A) &rst ixpk= 1143, nxpk= 25, iat= 129, 134, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HN 11 LEU HB3 5.50 (# 1144:25 Preassigned 3.73, 4.38 A) &rst ixpk= 1144, nxpk= 25, iat= 148, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HN 11 LEU HB3 5.50 (# 1145:25 Preassigned 2.65, 2.92 A) &rst ixpk= 1145, nxpk= 25, iat= 903, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HA 11 LEU HB3 5.50 (# 1146:25 Preassigned 2.67, 3.01 A) &rst ixpk= 1146, nxpk= 25, iat= 131, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HG 11 LEU HB3 3.50 (# 1148:25 Preassigned 2.37, 2.53 A) &rst ixpk= 1148, nxpk= 25, iat= 136, 134, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 VAL QG2 11 LEU HB3 4.50 (# 1149:25 Preassigned 2.64, 4.04 A) &rst ixpk= 1149, nxpk= 25, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 204, 205, 206, &end # # 11 LEU QD+ 11 LEU HB3 4.50 (# 1150:25 Preassigned 2.35, 3.49 A) &rst ixpk= 1150, nxpk= 25, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 11 LEU QD- 11 LEU HB3 4.50 (# 1151:25 Preassigned 2.35, 3.49 A) &rst ixpk= 1151, nxpk= 25, iat= -1, 134, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 53 LYS HB3 11 LEU HB3 5.50 (# 1152:25 Preassigned 3.56, 3.81 A) &rst ixpk= 1152, nxpk= 25, iat= 842, 134, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLY HN 11 LEU HB2 5.50 (# 1153:25 Preassigned 2.80, 4.46 A) &rst ixpk= 1153, nxpk= 25, iat= 896, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 11 LEU HB2 4.50 (# 1154:25 Preassigned 2.20, 2.31 A) &rst ixpk= 1154, nxpk= 25, iat= 129, 133, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HN 11 LEU HB2 5.50 (# 1155:25 Preassigned 4.55, 4.60 A) &rst ixpk= 1155, nxpk= 25, iat= 148, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HN 11 LEU HB2 5.50 (# 1156:25 Preassigned 2.27, 4.09 A) &rst ixpk= 1156, nxpk= 25, iat= 903, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HG 11 LEU HB2 3.50 (# 1158:25 Preassigned 2.46, 3.02 A) &rst ixpk= 1158, nxpk= 25, iat= 136, 133, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 ASN HA 10 LEU HB2 5.50 (# 1159:25 Preassigned 4.07, 4.11 A) &rst ixpk= 1159, nxpk= 25, iat= 117, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HA 11 LEU HB2 4.50 (# 1160:25 Preassigned 2.55, 2.60 A) &rst ixpk= 1160, nxpk= 25, iat= 131, 133, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HB3 11 LEU HB2 5.50 (# 1161:25 Preassigned 3.76, 3.87 A) &rst ixpk= 1161, nxpk= 25, iat= 842, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 VAL QG1 11 LEU HB2 4.50 (# 1162:25 Preassigned 2.53, 3.28 A) &rst ixpk= 1162, nxpk= 25, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 941, 942, 943, &end # # 11 LEU QD+ 11 LEU HB2 4.50 (# 1163:25 Preassigned 2.40, 3.13 A) &rst ixpk= 1163, nxpk= 25, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 11 LEU QD- 11 LEU HB2 4.50 (# 1164:25 Preassigned 2.40, 3.13 A) &rst ixpk= 1164, nxpk= 25, iat= -1, 133, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 12 TRP HN 11 LEU HB2 5.50 (# 1165:25 Preassigned 4.55, 4.60 A) &rst ixpk= 1165, nxpk= 25, iat= 148, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HA 11 LEU HB2 5.50 (# 1166:25 Preassigned 3.21, 5.28 A) &rst ixpk= 1166, nxpk= 25, iat= 883, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL QG1 20 ASP HB3 5.50 (# 1169:25 Preassigned 3.47, 4.68 A) &rst ixpk= 1169, nxpk= 25, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 233, 234, 235, &end # # 0 AMB 25-3:1170 0 AMB 25-1:1170 2.80 (# 1170:25 Double Ambig) &rst ixpk= 1170, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 282, 987, igr2= 287, 992, &end # # 20 ASP HA 20 ASP HB3 4.50 (# 1171:25 Preassigned 3.04, 3.04 A) &rst ixpk= 1171, nxpk= 25, iat= 284, 287, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1172 0 AMB 25-1:1172 7.00 (# 1172:25 Double Ambig) &rst ixpk= 1172, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.89, r4=12.39, igr1= 752, 753, 754, 733, 734, 735, 945, 946, 947, 324, 325, 326, igr2= 287, 992, &end # # 0 AMB 25-3:1173 0 AMB 25-1:1173 4.50 (# 1173:25 Double Ambig) &rst ixpk= 1173, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 756, 757, 758, 51, 52, 53, igr2= 287, 992, &end # # 16 VAL HA 20 ASP HB3 5.50 (# 1174:25 Preassigned 3.47, 3.60 A) &rst ixpk= 1174, nxpk= 25, iat= 229, 287, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HD22 10 ASN HB3 5.50 (# 1175:25 Preassigned 4.09, 4.10 A) &rst ixpk= 1175, nxpk= 25, iat= 125, 120, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 21 GLN HN 20 ASP HB2 4.50 (# 1176:25 Preassigned 3.86, 4.05 A) &rst ixpk= 1176, nxpk= 25, iat= 294, 286, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 VAL HB 20 ASP HB2 5.50 (# 1177:25 Preassigned 4.64, 4.97 A) &rst ixpk= 1177, nxpk= 25, iat= 231, 286, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE QG2 20 ASP HB2 5.50 (# 1178:25 Preassigned 5.06, 5.93 A) &rst ixpk= 1178, nxpk= 25, iat= -1, 286, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 317, 318, 319, &end # # 16 VAL QG1 20 ASP HB2 5.50 (# 1179:25 Preassigned 4.66, 5.95 A) &rst ixpk= 1179, nxpk= 25, iat= -1, 286, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 233, 234, 235, &end # # 0 AMB 25-3:1180 20 ASP HB2 5.50 (# 1180:25 Single Ambig) &rst ixpk= 1180, nxpk= 25, iat= -1, 286, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 753, 754, 733, 734, 735, &end # # 20 ASP HA 20 ASP HB2 3.50 (# 1181:25 Preassigned 2.46, 2.50 A) &rst ixpk= 1181, nxpk= 25, iat= 284, 286, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL QG2 20 ASP HB2 5.50 (# 1183:25 Preassigned 4.20, 5.24 A) &rst ixpk= 1183, nxpk= 25, iat= -1, 286, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 20 ASP HN 20 ASP HB2 4.50 (# 1184:25 Preassigned 2.48, 2.57 A) &rst ixpk= 1184, nxpk= 25, iat= 282, 286, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 ILE HN 22 ILE HB 4.50 (# 1185:25 Preassigned 3.84, 3.87 A) &rst ixpk= 1185, nxpk= 25, iat= 311, 315, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 GLU HN 22 ILE HB 4.50 (# 1186:25 Preassigned 2.29, 2.36 A) &rst ixpk= 1186, nxpk= 25, iat= 330, 315, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 ILE HA 22 ILE HB 3.50 (# 1187:25 Preassigned 2.41, 2.43 A) &rst ixpk= 1187, nxpk= 25, iat= 313, 315, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1188 22 ILE HB 5.50 (# 1188:25 Single Ambig) &rst ixpk= 1188, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 711, 296, 729, &end # # 26 GLN HB3 22 ILE HB 5.50 (# 1189:25 Preassigned 3.14, 3.26 A) &rst ixpk= 1189, nxpk= 25, iat= 379, 315, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HG1- 22 ILE HB 4.50 (# 1190:25 Preassigned 2.45, 2.77 A) &rst ixpk= 1190, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 321, 322, &end # # 22 ILE HG1+ 22 ILE HB 4.50 (# 1191:25 Preassigned 2.45, 2.77 A) &rst ixpk= 1191, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 321, 322, &end # # 0 AMB 25-3:1192 22 ILE HB 4.50 (# 1192:25 Single Ambig) &rst ixpk= 1192, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 756, 757, 758, 416, 417, 418, &end # # 22 ILE QG2 22 ILE HB 2.80 (# 1193:25 Preassigned 2.38, 2.64 A) &rst ixpk= 1193, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 317, 318, 319, &end # # 22 ILE QD1 22 ILE HB 3.50 (# 1194:25 Preassigned 2.43, 3.15 A) &rst ixpk= 1194, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 324, 325, 326, &end # # 0 AMB 25-3:1195 22 ILE HB 5.50 (# 1195:25 Single Ambig) &rst ixpk= 1195, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 378, 410, 301, 302, 231, &end # # 0 AMB 25-3:1196 22 ILE HB 5.50 (# 1196:25 Single Ambig) &rst ixpk= 1196, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 68 LEU QD2 22 ILE HB 5.50 (# 1197:25 Preassigned 5.57, 6.18 A) &rst ixpk= 1197, nxpk= 25, iat= -1, 315, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 43 ASP HN 43 ASP HB2 5.50 (# 1198:25 Preassigned 2.47, 2.53 A) &rst ixpk= 1198, nxpk= 25, iat= 673, 677, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ASP HA 43 ASP HB2 3.50 (# 1199:25 Preassigned 2.42, 2.46 A) &rst ixpk= 1199, nxpk= 25, iat= 675, 677, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 ASP HN 43 ASP HB3 5.50 (# 1201:25 Preassigned 2.45, 2.53 A) &rst ixpk= 1201, nxpk= 25, iat= 673, 678, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ASP HA 43 ASP HB3 3.50 (# 1202:25 Preassigned 3.03, 3.04 A) &rst ixpk= 1202, nxpk= 25, iat= 675, 678, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 LEU HN 38 ILE HB 5.50 (# 1204:25 Preassigned 3.37, 3.47 A) &rst ixpk= 1204, nxpk= 25, iat= 451, 599, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HA 38 ILE HB 5.50 (# 1205:25 Preassigned 3.00, 3.02 A) &rst ixpk= 1205, nxpk= 25, iat= 597, 599, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE QG2 38 ILE HB 3.50 (# 1206:25 Preassigned 2.42, 2.66 A) &rst ixpk= 1206, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 601, 602, 603, &end # # 38 ILE HN 38 ILE HB 4.50 (# 1207:25 Preassigned 2.91, 3.00 A) &rst ixpk= 1207, nxpk= 25, iat= 595, 599, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 GLU HA 37 ILE HB 5.50 (# 1208:25 Preassigned 4.66, 4.90 A) &rst ixpk= 1208, nxpk= 25, iat= 582, 599, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HB3 38 ILE HB 3.50 (# 1209:25 Preassigned 3.52, 3.53 A) &rst ixpk= 1209, nxpk= 25, iat= 456, 599, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1210 38 ILE HB 3.50 (# 1210:25 Single Ambig) &rst ixpk= 1210, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 455, 605, 606, &end # # 38 ILE QD1 38 ILE HB 4.50 (# 1211:25 Preassigned 2.43, 3.14 A) &rst ixpk= 1211, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 608, 609, 610, &end # # 40 ILE QD1 38 ILE HB 5.50 (# 1212:25 Preassigned 2.64, 4.32 A) &rst ixpk= 1212, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 641, 642, 643, &end # # 0 AMB 25-3:1213 38 ILE HB 5.50 (# 1213:25 Single Ambig) &rst ixpk= 1213, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 38 ILE HG1- 38 ILE HB 4.50 (# 1214:25 Preassigned 2.46, 2.77 A) &rst ixpk= 1214, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 605, 606, &end # # 30 ILE QG2 38 ILE HB 5.50 (# 1215:25 Preassigned 5.04, 5.75 A) &rst ixpk= 1215, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 58 PHE HN 58 PHE HB2 3.50 (# 1216:25 Preassigned 2.70, 2.76 A) &rst ixpk= 1216, nxpk= 25, iat= 915, 919, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 PHE HE 58 PHE HB2 5.50 (# 1217:25 Preassigned 4.78, 5.11 A) &rst ixpk= 1217, nxpk= 25, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 925, 929, &end # # 58 PHE HD 58 PHE HB2 4.50 (# 1218:25 Preassigned 2.55, 3.11 A) &rst ixpk= 1218, nxpk= 25, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 923, 931, &end # # 58 ASP HA 57 PHE HB2 5.50 (# 1221:25 Preassigned 4.45, 4.52 A) &rst ixpk= 1221, nxpk= 25, iat= 905, 919, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HN 58 PHE HB3 3.50 (# 1222:25 Preassigned 2.37, 2.41 A) &rst ixpk= 1222, nxpk= 25, iat= 915, 920, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 PHE HD 58 PHE HB3 4.50 (# 1223:25 Preassigned 2.37, 3.08 A) &rst ixpk= 1223, nxpk= 25, iat= -1, 920, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 923, 931, &end # # 58 PHE HA 58 PHE HB3 4.50 (# 1224:25 Preassigned 3.04, 3.04 A) &rst ixpk= 1224, nxpk= 25, iat= 917, 920, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HA 58 PHE HB2 5.50 (# 1227:25 Preassigned 4.69, 4.76 A) &rst ixpk= 1227, nxpk= 25, iat= 117, 919, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HA 58 PHE HB2 4.50 (# 1228:25 Preassigned 2.45, 2.46 A) &rst ixpk= 1228, nxpk= 25, iat= 917, 919, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HA 58 PHE HB2 5.50 (# 1229:25 Preassigned 4.69, 4.76 A) &rst ixpk= 1229, nxpk= 25, iat= 117, 919, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER QB 47 ILE HB 4.50 (# 1230:25 Preassigned 2.27, 3.40 A) &rst ixpk= 1230, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1091,1092, &end # # 47 ILE HG1+ 47 ILE HB 4.50 (# 1231:25 Preassigned 2.34, 2.60 A) &rst ixpk= 1231, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 737, 738, &end # # 47 ILE QG2 47 ILE HB 2.80 (# 1232:25 Preassigned 2.39, 2.66 A) &rst ixpk= 1232, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 733, 734, 735, &end # # 69 SER HN 47 ILE HB 5.50 (# 1233:25 Preassigned 3.29, 3.65 A) &rst ixpk= 1233, nxpk= 25, iat=1087, 731, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HN 47 ILE HB 3.50 (# 1234:25 Preassigned 2.35, 2.52 A) &rst ixpk= 1234, nxpk= 25, iat= 727, 731, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ILE HG1- 47 ILE HB 4.50 (# 1235:25 Preassigned 2.34, 2.60 A) &rst ixpk= 1235, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 737, 738, &end # # 47 ILE QD1 47 ILE HB 4.50 (# 1236:25 Preassigned 2.59, 3.63 A) &rst ixpk= 1236, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 740, 741, 742, &end # # 47 ILE HA 47 ILE HB 4.50 (# 1237:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1237, nxpk= 25, iat= 729, 731, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1243 0 AMB 25-1:1243 5.50 (# 1243:25 Double Ambig) &rst ixpk= 1243, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 442, 443, 445, 446, 447, igr2= 398, 399, 398, 399, &end # # 28 VAL HN 27 GLU HG+ 5.50 (# 1244:25 Preassigned 3.13, 3.28 A) &rst ixpk= 1244, nxpk= 25, iat= 406, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 40 ILE HN 27 GLU HG+ 5.50 (# 1245:25 Preassigned 3.08, 3.88 A) &rst ixpk= 1245, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 29 ALA HN 27 GLU HG+ 7.00 (# 1246:25 Preassigned 3.28, 3.38 A) &rst ixpk= 1246, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 398, 399, &end # # 15 HID HD2 27 GLU HG+ 7.00 (# 1247:25 Preassigned 2.56, 3.26 A) &rst ixpk= 1247, nxpk= 25, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 398, 399, &end # # 27 GLU HA 27 GLU HG+ 4.50 (# 1248:25 Preassigned 2.49, 2.85 A) &rst ixpk= 1248, nxpk= 25, iat= 393, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 398, 399, &end # # 39 PRO HB+ 27 GLU HG+ 4.50 (# 1249:25 Preassigned 3.38, 4.59 A) &rst ixpk= 1249, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 621, 622, igr2= 398, 399, &end # # 27 GLU HB2 27 GLU HG+ 2.80 (# 1250:25 Preassigned 2.50, 2.78 A) &rst ixpk= 1250, nxpk= 25, iat= 395, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 398, 399, &end # # 27 GLU HN 27 GLU HG+ 5.50 (# 1253:25 Preassigned 4.44, 4.46 A) &rst ixpk= 1253, nxpk= 25, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 39 PRO HB- 27 GLU HG+ 5.50 (# 1254:25 Preassigned 3.38, 4.59 A) &rst ixpk= 1254, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 621, 622, igr2= 398, 399, &end # # 39 PRO HB+ 27 GLU HG- 5.50 (# 1256:25 Preassigned 3.38, 4.59 A) &rst ixpk= 1256, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 621, 622, igr2= 398, 399, &end # # 28 VAL HN 27 GLU HG- 5.50 (# 1258:25 Preassigned 3.13, 3.28 A) &rst ixpk= 1258, nxpk= 25, iat= 406, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 27 GLU HN 27 GLU HG- 5.50 (# 1259:25 Preassigned 4.44, 4.46 A) &rst ixpk= 1259, nxpk= 25, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 29 ALA HN 27 GLU HG- 7.00 (# 1260:25 Preassigned 3.28, 3.38 A) &rst ixpk= 1260, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 398, 399, &end # # 15 HID HD2 27 GLU HG- 5.50 (# 1261:25 Preassigned 2.56, 3.26 A) &rst ixpk= 1261, nxpk= 25, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 27 GLU HA 27 GLU HG- 4.50 (# 1262:25 Preassigned 2.49, 2.85 A) &rst ixpk= 1262, nxpk= 25, iat= 393, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 398, 399, &end # # 27 GLU HB2 27 GLU HG- 2.80 (# 1264:25 Preassigned 2.50, 2.78 A) &rst ixpk= 1264, nxpk= 25, iat= 395, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 398, 399, &end # # 61 GLU HA 5 ILE HB 5.50 (# 1265:25 Preassigned 3.95, 4.24 A) &rst ixpk= 1265, nxpk= 25, iat= 967, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 GLY HN 5 ILE HB 5.50 (# 1266:25 Preassigned 3.43, 3.83 A) &rst ixpk= 1266, nxpk= 25, iat= 980, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HN 5 ILE HB 3.50 (# 1267:25 Preassigned 2.24, 2.30 A) &rst ixpk= 1267, nxpk= 25, iat= 45, 49, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 SER HA 4 ILE HB 5.50 (# 1268:25 Preassigned 4.47, 4.52 A) &rst ixpk= 1268, nxpk= 25, iat= 36, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 ASP HB3 5 ILE HB 5.50 (# 1269:25 Preassigned 2.57, 2.73 A) &rst ixpk= 1269, nxpk= 25, iat= 992, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HG1- 5 ILE HB 4.50 (# 1270:25 Preassigned 2.35, 2.46 A) &rst ixpk= 1270, nxpk= 25, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 55, 56, &end # # 5 ILE HG1+ 5 ILE HB 4.50 (# 1271:25 Preassigned 2.35, 2.46 A) &rst ixpk= 1271, nxpk= 25, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 55, 56, &end # # 63 ASP HN 5 ILE HB 5.50 (# 1272:25 Preassigned 2.49, 2.96 A) &rst ixpk= 1272, nxpk= 25, iat= 987, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HA 5 ILE HB 5.50 (# 1273:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1273, nxpk= 25, iat= 47, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1274 5 ILE HB 5.50 (# 1274:25 Single Ambig) &rst ixpk= 1274, nxpk= 25, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 39, 982, 983, 38, &end # # 5 ILE QG2 5 ILE HB 3.50 (# 1275:25 Preassigned 2.34, 2.65 A) &rst ixpk= 1275, nxpk= 25, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 51, 52, 53, &end # # 5 ILE QD1 5 ILE HB 4.50 (# 1276:25 Preassigned 2.32, 3.92 A) &rst ixpk= 1276, nxpk= 25, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 58, 59, 60, &end # # 63 ASP HB2 5 ILE HB 5.50 (# 1277:25 Preassigned 3.81, 4.08 A) &rst ixpk= 1277, nxpk= 25, iat= 991, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 VAL HB 5 ILE HB 5.50 (# 1278:25 Preassigned 3.00, 3.31 A) &rst ixpk= 1278, nxpk= 25, iat= 939, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HA 55 GLU HG+ 5.50 (# 1281:25 Preassigned 2.40, 3.02 A) &rst ixpk= 1281, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 14 VAL HN 55 GLU HG+ 5.50 (# 1282:25 Preassigned 2.10, 2.67 A) &rst ixpk= 1282, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 55 GLU HN 55 GLU HG+ 4.50 (# 1283:25 Preassigned 2.63, 3.25 A) &rst ixpk= 1283, nxpk= 25, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 888, 889, &end # # 13 LYS HA 55 GLU HG+ 5.50 (# 1284:25 Preassigned 2.28, 2.56 A) &rst ixpk= 1284, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 14 VAL HB 55 GLU HG+ 5.50 (# 1285:25 Preassigned 2.59, 3.52 A) &rst ixpk= 1285, nxpk= 25, iat= 198, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 55 GLU QB 55 GLU HG+ 3.50 (# 1286:25 Preassigned 2.25, 2.65 A) &rst ixpk= 1286, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 885, 886, igr2= 888, 889, &end # # 14 VAL QG2 55 GLU HG+ 4.50 (# 1287:25 Preassigned 2.62, 4.60 A) &rst ixpk= 1287, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 204, 205, 206, igr2= 888, 889, &end # # 55 GLU HN 55 GLU HG- 5.50 (# 1288:25 Preassigned 2.63, 3.25 A) &rst ixpk= 1288, nxpk= 25, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 13 LYS HD+ 55 GLU HG- 5.50 (# 1289:25 Preassigned 4.90, 5.75 A) &rst ixpk= 1289, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 182, 183, igr2= 888, 889, &end # # 14 VAL HN 55 GLU HG- 4.50 (# 1290:25 Preassigned 2.10, 2.67 A) &rst ixpk= 1290, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 888, 889, &end # # 13 LYS HA 55 GLU HG- 4.50 (# 1291:25 Preassigned 2.28, 2.56 A) &rst ixpk= 1291, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 888, 889, &end # # 55 GLU HA 55 GLU HG- 4.50 (# 1292:25 Preassigned 2.40, 3.02 A) &rst ixpk= 1292, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 888, 889, &end # # 55 GLU QB 55 GLU HG- 2.80 (# 1293:25 Preassigned 2.25, 2.65 A) &rst ixpk= 1293, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 885, 886, igr2= 888, 889, &end # # 14 VAL QG2 55 GLU HG- 5.50 (# 1294:25 Preassigned 2.62, 4.60 A) &rst ixpk= 1294, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 204, 205, 206, igr2= 888, 889, &end # # 13 LYS HB3 55 GLU HG+ 5.50 (# 1296:25 Preassigned 3.91, 4.05 A) &rst ixpk= 1296, nxpk= 25, iat= 177, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 11 LEU QD+ 53 LYS HB3 5.50 (# 1297:25 Preassigned 2.38, 4.20 A) &rst ixpk= 1297, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:1298 53 LYS HB3 4.50 (# 1298:25 Single Ambig) &rst ixpk= 1298, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 941, 942, 943,1024,1025,1026,1028,1029,1030, 204, 205, 206, &end # # 11 LEU QD- 53 LYS HB3 4.50 (# 1299:25 Preassigned 2.38, 4.20 A) &rst ixpk= 1299, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 53 LYS HA 53 LYS HB3 4.50 (# 1300:25 Preassigned 2.50, 2.51 A) &rst ixpk= 1300, nxpk= 25, iat= 839, 842, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 57 ASP HB3 53 LYS HB3 5.50 (# 1301:25 Preassigned 2.54, 2.64 A) &rst ixpk= 1301, nxpk= 25, iat= 908, 842, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HB2 53 LYS HB3 5.50 (# 1302:25 Preassigned 3.14, 3.80 A) &rst ixpk= 1302, nxpk= 25, iat= 907, 842, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1303 53 LYS HB3 3.50 (# 1303:25 Single Ambig) &rst ixpk= 1303, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 844, 845, 133, &end # # 14 VAL QG1 55 GLU HG+ 5.50 (# 1305:25 Preassigned 4.92, 6.04 A) &rst ixpk= 1305, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 200, 201, 202, igr2= 888, 889, &end # # 29 ALA HN 40 ILE HB 5.50 (# 1306:25 Preassigned 2.64, 2.74 A) &rst ixpk= 1306, nxpk= 25, iat= 422, 632, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HN 40 ILE HB 4.50 (# 1307:25 Preassigned 2.69, 2.75 A) &rst ixpk= 1307, nxpk= 25, iat= 628, 632, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 PRO HA 39 ILE HB 5.50 (# 1308:25 Preassigned 4.68, 4.74 A) &rst ixpk= 1308, nxpk= 25, iat= 624, 632, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HA 40 ILE HB 5.50 (# 1309:25 Preassigned 3.02, 3.03 A) &rst ixpk= 1309, nxpk= 25, iat= 630, 632, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA QB 40 ILE HB 3.50 (# 1310:25 Preassigned 2.20, 3.30 A) &rst ixpk= 1310, nxpk= 25, iat= -1, 632, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 426, 427, 428, &end # # 40 ILE HG1- 40 ILE HB 4.50 (# 1311:25 Preassigned 2.41, 2.53 A) &rst ixpk= 1311, nxpk= 25, iat= -1, 632, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 638, 639, &end # # 0 AMB 25-3:1312 40 ILE HB 2.80 (# 1312:25 Single Ambig) &rst ixpk= 1312, nxpk= 25, iat= -1, 632, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 634, 635, 636, 641, 642, 643,1024,1025,1026,1028, 1029,1030, &end # # 11 LEU QD+ 40 ILE HB 5.50 (# 1313:25 Preassigned 3.96, 5.89 A) &rst ixpk= 1313, nxpk= 25, iat= -1, 632, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 54 LYS HN 53 LYS HB2 5.50 (# 1314:25 Preassigned 3.30, 3.35 A) &rst ixpk= 1314, nxpk= 25, iat= 859, 841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS HG- 53 LYS HB2 3.50 (# 1315:25 Preassigned 2.31, 2.45 A) &rst ixpk= 1315, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 844, 845, &end # # 53 LYS HA 53 LYS HB2 5.50 (# 1316:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1316, nxpk= 25, iat= 839, 841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS HG+ 53 LYS HB2 3.50 (# 1318:25 Preassigned 2.31, 2.45 A) &rst ixpk= 1318, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 844, 845, &end # # 11 LEU QD- 53 LYS HB2 4.50 (# 1319:25 Preassigned 2.34, 3.98 A) &rst ixpk= 1319, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 30 ILE HB 13 LYS HB3 5.50 (# 1320:25 Unique 4.08, 4.51 A) &rst ixpk= 1320, nxpk= 25, iat= 436, 177, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HN 13 LYS HB3 5.50 (# 1321:25 Preassigned 2.40, 2.44 A) &rst ixpk= 1321, nxpk= 25, iat= 194, 177, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 13 LYS HB3 5.50 (# 1322:25 Preassigned 3.80, 3.90 A) &rst ixpk= 1322, nxpk= 25, iat= 172, 177, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HE1 13 LYS HB3 5.50 (# 1323:25 Preassigned 2.47, 2.64 A) &rst ixpk= 1323, nxpk= 25, iat= 220, 177, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HG- 13 LYS HB3 4.50 (# 1325:25 Preassigned 2.25, 2.76 A) &rst ixpk= 1325, nxpk= 25, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 179, 180, &end # # 13 LYS HG+ 13 LYS HB3 4.50 (# 1326:25 Preassigned 2.25, 2.76 A) &rst ixpk= 1326, nxpk= 25, iat= -1, 177, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 179, 180, &end # # 30 ILE HN 13 LYS HB3 5.50 (# 1327:25 Preassigned 4.73, 4.87 A) &rst ixpk= 1327, nxpk= 25, iat= 432, 177, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HA 13 LYS HB3 4.50 (# 1328:25 Preassigned 2.48, 2.50 A) &rst ixpk= 1328, nxpk= 25, iat= 174, 177, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ILE HN 13 LYS HB2 5.50 (# 1329:25 Preassigned 3.76, 3.85 A) &rst ixpk= 1329, nxpk= 25, iat= 432, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 13 LYS HB2 5.50 (# 1330:25 Preassigned 2.73, 2.88 A) &rst ixpk= 1330, nxpk= 25, iat= 172, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HE1 13 LYS HB2 5.50 (# 1331:25 Preassigned 3.27, 3.34 A) &rst ixpk= 1331, nxpk= 25, iat= 220, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HA 13 LYS HB2 5.50 (# 1332:25 Preassigned 3.02, 3.04 A) &rst ixpk= 1332, nxpk= 25, iat= 174, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HN 13 LYS HB2 5.50 (# 1333:25 Preassigned 3.66, 3.70 A) &rst ixpk= 1333, nxpk= 25, iat= 194, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HB 13 LYS HB2 4.50 (# 1334:25 Preassigned 2.39, 2.80 A) &rst ixpk= 1334, nxpk= 25, iat= 436, 176, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ILE HG1+ 13 LYS HB2 5.50 (# 1335:25 Preassigned 2.99, 3.84 A) &rst ixpk= 1335, nxpk= 25, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 442, 443, &end # # 13 LYS HD- 13 LYS HB2 5.50 (# 1337:25 Preassigned 2.51, 3.53 A) &rst ixpk= 1337, nxpk= 25, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 183, &end # # 13 LYS HG- 13 LYS HB2 4.50 (# 1338:25 Preassigned 2.43, 2.76 A) &rst ixpk= 1338, nxpk= 25, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 179, 180, &end # # 13 LYS HG+ 13 LYS HB2 4.50 (# 1339:25 Preassigned 2.43, 2.76 A) &rst ixpk= 1339, nxpk= 25, iat= -1, 176, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 179, 180, &end # # 35 BTL HN3 37 GLU HG+ 5.50 (# 1340:25 Preassigned 2.56, 4.85 A) &rst ixpk= 1340, nxpk= 25, iat= 553, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 38 ILE HN 37 GLU HG+ 5.50 (# 1341:25 Preassigned 3.28, 4.83 A) &rst ixpk= 1341, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 37 GLU HN 37 GLU HG+ 4.50 (# 1342:25 Preassigned 2.26, 3.21 A) &rst ixpk= 1342, nxpk= 25, iat= 580, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 587, 588, &end # # 35 BTL HN3 37 GLU HG+ 5.50 (# 1343:25 Preassigned 2.56, 4.85 A) &rst ixpk= 1343, nxpk= 25, iat= 553, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 30 ILE QG2 37 GLU HG+ 5.50 (# 1344:25 Preassigned 2.97, 6.26 A) &rst ixpk= 1344, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 438, 439, 440, igr2= 587, 588, &end # # 37 GLU HA 37 GLU HG+ 4.50 (# 1345:25 Preassigned 2.59, 3.49 A) &rst ixpk= 1345, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 587, 588, &end # # 35 BTL H5 37 GLU HG+ 5.50 (# 1346:25 Preassigned 2.26, 4.71 A) &rst ixpk= 1346, nxpk= 25, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 37 GLU QB 37 GLU HG+ 2.80 (# 1347:25 Preassigned 2.26, 2.73 A) &rst ixpk= 1347, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 584, 585, igr2= 587, 588, &end # # 12 TRP HZ3 37 GLU HG+ 5.50 (# 1348:25 Preassigned 2.19, 3.71 A) &rst ixpk= 1348, nxpk= 25, iat= 165, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 53 LYS HN 53 LYS HB3 5.50 (# 1349:25 Preassigned 3.85, 3.89 A) &rst ixpk= 1349, nxpk= 25, iat= 837, 842, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HB2 53 LYS HB3 5.50 (# 1350:25 Preassigned 3.14, 3.80 A) &rst ixpk= 1350, nxpk= 25, iat= 907, 842, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 LYS HN 53 LYS HB3 4.50 (# 1351:25 Preassigned 2.15, 2.20 A) &rst ixpk= 1351, nxpk= 25, iat= 859, 842, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS QE 53 LYS HB3 5.50 (# 1352:25 Preassigned 4.18, 4.50 A) &rst ixpk= 1352, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 53 LYS HG- 53 LYS HB3 4.50 (# 1353:25 Preassigned 2.48, 2.77 A) &rst ixpk= 1353, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 844, 845, &end # # 35 BTL H5 37 GLU HG- 5.50 (# 1354:25 Preassigned 2.26, 4.71 A) &rst ixpk= 1354, nxpk= 25, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 30 ILE QG2 37 GLU HG- 5.50 (# 1355:25 Preassigned 2.97, 6.26 A) &rst ixpk= 1355, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 438, 439, 440, igr2= 587, 588, &end # # 38 ILE HN 37 GLU HG- 5.50 (# 1356:25 Preassigned 3.28, 4.83 A) &rst ixpk= 1356, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 37 GLU HN 37 GLU HG- 5.50 (# 1357:25 Preassigned 2.26, 3.21 A) &rst ixpk= 1357, nxpk= 25, iat= 580, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 37 GLU HA 37 GLU HG- 4.50 (# 1358:25 Preassigned 2.59, 3.49 A) &rst ixpk= 1358, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 587, 588, &end # # 35 BTL H63 37 GLU HG- 5.50 (# 1359:25 Preassigned 2.52, 4.52 A) &rst ixpk= 1359, nxpk= 25, iat= 549, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 37 GLU QB 37 GLU HG- 2.80 (# 1361:25 Preassigned 2.26, 2.73 A) &rst ixpk= 1361, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 584, 585, igr2= 587, 588, &end # # 35 BTL H5 37 GLU HG- 5.50 (# 1362:25 Preassigned 2.26, 4.71 A) &rst ixpk= 1362, nxpk= 25, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 5 ILE QD1 53 LYS HB2 5.50 (# 1363:25 Preassigned 4.04, 5.96 A) &rst ixpk= 1363, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 58, 59, 60, &end # # 53 LYS HD- 53 LYS HB2 5.50 (# 1364:25 Preassigned 3.62, 3.74 A) &rst ixpk= 1364, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 65 LEU QD+ 53 LYS HB2 4.50 (# 1365:25 Preassigned 2.44, 4.85 A) &rst ixpk= 1365, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1024,1025,1026,1028,1029,1030, &end # # 53 LYS HN 53 LYS HB2 4.50 (# 1366:25 Preassigned 2.73, 2.80 A) &rst ixpk= 1366, nxpk= 25, iat= 837, 841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HD+ 53 LYS HB2 5.50 (# 1367:25 Preassigned 3.62, 3.74 A) &rst ixpk= 1367, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 35 BTL HA 32 GLU HG+ 5.50 (# 1368:25 Preassigned 2.59, 3.34 A) &rst ixpk= 1368, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 12 TRP HB2 32 GLU HG+ 5.50 (# 1369:25 Preassigned 4.44, 4.81 A) &rst ixpk= 1369, nxpk= 25, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 0 AMB 25-3:1370 0 AMB 25-1:1370 5.50 (# 1370:25 Double Ambig) &rst ixpk= 1370, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 537, 540, 542, igr2= 477, 478, 477, 478, 477, 478, &end # # 35 BTL HN 32 GLU HG+ 5.50 (# 1371:25 Preassigned 1.94, 2.82 A) &rst ixpk= 1371, nxpk= 25, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 32 GLU HA 32 GLU HG+ 5.50 (# 1372:25 Preassigned 2.64, 3.13 A) &rst ixpk= 1372, nxpk= 25, iat= 472, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 0 AMB 25-3:1373 0 AMB 25-1:1373 4.50 (# 1373:25 Double Ambig) &rst ixpk= 1373, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 545, 559, igr2= 477, 478, 477, 478, &end # # 32 GLU HB3 32 GLU HG+ 2.80 (# 1374:25 Preassigned 2.70, 2.86 A) &rst ixpk= 1374, nxpk= 25, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 477, 478, &end # # 32 GLU HB2 32 GLU HG+ 3.50 (# 1376:25 Preassigned 2.22, 2.49 A) &rst ixpk= 1376, nxpk= 25, iat= 474, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 477, 478, &end # # 35 BTL H92 32 GLU HG+ 5.50 (# 1377:25 Preassigned 4.24, 6.21 A) &rst ixpk= 1377, nxpk= 25, iat= 536, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 33 SER HN 32 GLU HG- 5.50 (# 1378:25 Preassigned 2.35, 3.35 A) &rst ixpk= 1378, nxpk= 25, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 32 GLU HA 32 GLU HG- 4.50 (# 1379:25 Preassigned 2.64, 3.13 A) &rst ixpk= 1379, nxpk= 25, iat= 472, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 477, 478, &end # # 35 BTL HN 32 GLU HG- 4.50 (# 1381:25 Preassigned 1.94, 2.82 A) &rst ixpk= 1381, nxpk= 25, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 477, 478, &end # # 36 MET HN 32 GLU HG- 5.50 (# 1382:25 Preassigned 3.43, 4.36 A) &rst ixpk= 1382, nxpk= 25, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 477, 478, &end # # 35 BTL HA 32 GLU HG- 4.50 (# 1383:25 Preassigned 2.59, 3.34 A) &rst ixpk= 1383, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 477, 478, &end # # 0 AMB 25-3:1384 32 GLU HG- 5.50 (# 1384:25 Single Ambig) &rst ixpk= 1384, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 545, 559, igr2= 477, 478, &end # # 32 GLU HB3 32 GLU HG- 4.50 (# 1385:25 Preassigned 2.70, 2.86 A) &rst ixpk= 1385, nxpk= 25, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 477, 478, &end # # 32 GLU HB2 32 GLU HG- 3.50 (# 1386:25 Preassigned 2.22, 2.49 A) &rst ixpk= 1386, nxpk= 25, iat= 474, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 477, 478, &end # # 0 AMB 25-3:1387 32 GLU HG- 5.50 (# 1387:25 Single Ambig) &rst ixpk= 1387, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 537, 540, 542, igr2= 477, 478, &end # # 0 AMB 25-3:1388 50 GLU HG- 5.50 (# 1388:25 Single Ambig) &rst ixpk= 1388, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 817, 801, igr2= 791, 792, &end # # 18 ALA HN 17 LYS QB 4.50 (# 1390:25 Preassigned 2.39, 3.18 A) &rst ixpk= 1390, nxpk= 25, iat= 265, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 247, 248, &end # # 17 LYS HA 17 LYS QB 2.80 (# 1391:25 Preassigned 2.37, 2.65 A) &rst ixpk= 1391, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 247, 248, &end # # 17 LYS QE 17 LYS QB 5.50 (# 1392:25 Preassigned 2.11, 3.24 A) &rst ixpk= 1392, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 256, 257, igr2= 247, 248, &end # # 17 LYS HG+ 17 LYS QB 2.80 (# 1393:25 Preassigned 2.40, 2.77 A) &rst ixpk= 1393, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 250, 251, igr2= 247, 248, &end # # 17 LYS HG- 17 LYS QB 2.80 (# 1394:25 Preassigned 2.40, 2.77 A) &rst ixpk= 1394, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 250, 251, igr2= 247, 248, &end # # 17 LYS HN 17 LYS QB 4.50 (# 1395:25 Preassigned 2.77, 3.52 A) &rst ixpk= 1395, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 247, 248, &end # # 0 AMB 25-3:1397 17 LYS QB 5.50 (# 1397:25 Single Ambig) &rst ixpk= 1397, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 809, 810, 811, 237, 238, 239, igr2= 247, 248, &end # # 17 VAL HB 16 LYS QB 7.00 (# 1398:25 Preassigned 5.24, 5.73 A) &rst ixpk= 1398, nxpk= 25, iat= 231, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 247, 248, &end # # 51 VAL HN 50 GLU HG+ 5.50 (# 1399:25 Preassigned 2.13, 2.87 A) &rst ixpk= 1399, nxpk= 25, iat= 799, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 52 LYS QD 50 GLU HG+ 5.50 (# 1400:25 Preassigned 2.55, 4.50 A) &rst ixpk= 1400, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 825, 826, igr2= 791, 792, &end # # 0 AMB 25-3:1401 0 AMB 25-1:1401 5.50 (# 1401:25 Double Ambig) &rst ixpk= 1401, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 269, 270, 271, 769, 770, igr2= 791, 792, 791, 792, &end # # 50 GLU HA 50 GLU HG+ 5.50 (# 1402:25 Preassigned 2.32, 2.86 A) &rst ixpk= 1402, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 52 LYS QD 50 GLU HG+ 5.50 (# 1404:25 Preassigned 2.55, 4.50 A) &rst ixpk= 1404, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 825, 826, igr2= 791, 792, &end # # 50 LYS HD- 49 GLU HG- 5.50 (# 1405:25 Unique 5.68, 7.12 A) &rst ixpk= 1405, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 772, 773, igr2= 791, 792, &end # # 52 LYS HG- 50 GLU HG- 5.50 (# 1406:25 Preassigned 3.75, 5.85 A) &rst ixpk= 1406, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 822, 823, igr2= 791, 792, &end # # 51 VAL HN 50 GLU HG- 5.50 (# 1407:25 Preassigned 2.13, 2.87 A) &rst ixpk= 1407, nxpk= 25, iat= 799, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 50 GLU HA 50 GLU HG- 5.50 (# 1408:25 Preassigned 2.32, 2.86 A) &rst ixpk= 1408, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 50 GLU HB3 50 GLU HG- 3.50 (# 1410:25 Preassigned 2.38, 2.68 A) &rst ixpk= 1410, nxpk= 25, iat= 789, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 791, 792, &end # # 52 LYS QD 50 GLU HG- 5.50 (# 1411:25 Preassigned 2.55, 4.50 A) &rst ixpk= 1411, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 825, 826, igr2= 791, 792, &end # # 0 AMB 25-3:1412 50 GLU HG- 5.50 (# 1412:25 Single Ambig) &rst ixpk= 1412, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 269, 270, 271, 769, 770, igr2= 791, 792, &end # # 57 ASP HN 54 LYS QB 5.50 (# 1413:25 Preassigned 5.11, 5.54 A) &rst ixpk= 1413, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 863, 864, &end # # 54 LYS HA 53 LYS QB 5.50 (# 1414:25 Preassigned 4.30, 5.07 A) &rst ixpk= 1414, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 863, 864, &end # # 55 GLU HG+ 54 LYS QB 5.50 (# 1415:25 Preassigned 4.97, 6.23 A) &rst ixpk= 1415, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 888, 889, igr2= 863, 864, &end # # 0 AMB 25-3:1416 54 LYS QB 5.50 (# 1416:25 Single Ambig) &rst ixpk= 1416, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 198, 803, igr2= 863, 864, &end # # 23 GLU HB2 23 GLU HG+ 2.80 (# 1417:25 Preassigned 2.29, 2.74 A) &rst ixpk= 1417, nxpk= 25, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 337, 338, &end # # 0 AMB 25-3:1418 0 AMB 25-1:1418 5.50 (# 1418:25 Double Ambig) &rst ixpk= 1418, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.80, r4=10.30, igr1= 330, 374, 709, 720, igr2= 337, 338, 337, 338, 337, 338, 337, 338, &end # # 26 GLN HG+ 23 GLU HG+ 7.00 (# 1420:25 Preassigned 5.93, 7.46 A) &rst ixpk= 1420, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 381, 382, igr2= 337, 338, &end # # 0 AMB 25-3:1421 0 AMB 25-1:1421 2.80 (# 1421:25 Double Ambig) &rst ixpk= 1421, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 335,1058, igr2= 337, 338, 337, 338,1060,1061, &end # # 67 GLU HA 67 GLU HG+ 5.50 (# 1422:25 Preassigned 2.43, 3.09 A) &rst ixpk= 1422, nxpk= 25, iat=1055, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1060,1061, &end # # 67 GLU HN 67 GLU HG+ 5.50 (# 1423:25 Preassigned 4.36, 4.67 A) &rst ixpk= 1423, nxpk= 25, iat=1053, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1060,1061, &end # # 0 AMB 25-3:1425 0 AMB 25-1:1425 5.50 (# 1425:25 Double Ambig) &rst ixpk= 1425, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 772, 773, 766, 350, igr2=1060,1061,1060,1061, 337, 338, &end # # 49 LYS HB3 67 GLU HG+ 5.50 (# 1426:25 Unique 2.22, 3.46 A) &rst ixpk= 1426, nxpk= 25, iat= 767, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1060,1061, &end # # 0 AMB 25-3:1427 0 AMB 25-1:1427 5.50 (# 1427:25 Double Ambig) &rst ixpk= 1427, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 822, 823, 321, 322, igr2=1060,1061, 337, 338, 337, 338, &end # # 0 AMB 25-3:1428 23 GLU HG- 5.50 (# 1428:25 Single Ambig) &rst ixpk= 1428, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 330, 374, 709, 720, igr2= 337, 338, &end # # 0 AMB 25-3:1430 67 GLU HG- 5.50 (# 1430:25 Single Ambig) &rst ixpk= 1430, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 775, 776, 828, 829, igr2=1060,1061, &end # # 0 AMB 25-3:1431 0 AMB 25-1:1431 5.50 (# 1431:25 Double Ambig) &rst ixpk= 1431, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 987, 98, igr2= 972, 973, 972, 973, &end # # 62 GLY HN 61 GLU HG+ 5.50 (# 1432:25 Preassigned 3.25, 3.48 A) &rst ixpk= 1432, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 61 GLU HN 61 GLU HG+ 5.50 (# 1433:25 Preassigned 4.34, 4.44 A) &rst ixpk= 1433, nxpk= 25, iat= 965, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 7 MET HA 61 GLU HG+ 5.50 (# 1434:25 Preassigned 3.66, 4.61 A) &rst ixpk= 1434, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 6 GLN HA 61 GLU HG+ 5.50 (# 1435:25 Preassigned 2.48, 3.26 A) &rst ixpk= 1435, nxpk= 25, iat= 66, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 61 GLU HA 61 GLU HG+ 5.50 (# 1436:25 Preassigned 2.48, 2.80 A) &rst ixpk= 1436, nxpk= 25, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 61 GLU HB3 61 GLU HG+ 2.80 (# 1437:25 Preassigned 2.51, 2.79 A) &rst ixpk= 1437, nxpk= 25, iat= 970, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 972, 973, &end # # 61 GLU HN 61 GLU HG- 4.50 (# 1438:25 Preassigned 4.34, 4.44 A) &rst ixpk= 1438, nxpk= 25, iat= 965, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 972, 973, &end # # 49 LYS HB3 67 GLU HG- 5.50 (# 1439:25 Preassigned 2.22, 3.46 A) &rst ixpk= 1439, nxpk= 25, iat= 767, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1060,1061, &end # # 52 LYS HG+ 67 GLU HG- 5.50 (# 1440:25 Preassigned 5.10, 6.28 A) &rst ixpk= 1440, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 822, 823, igr2=1060,1061, &end # # 67 GLU HA 67 GLU HG- 5.50 (# 1442:25 Preassigned 2.43, 3.09 A) &rst ixpk= 1442, nxpk= 25, iat=1055, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1060,1061, &end # # 0 AMB 25-3:1443 0 AMB 25-1:1443 4.50 (# 1443:25 Double Ambig) &rst ixpk= 1443, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 69, 791, 792, 85, 86, igr2= 972, 973,1060,1061, &end # # 62 GLY HN 61 GLU HG- 5.50 (# 1444:25 Preassigned 3.25, 3.48 A) &rst ixpk= 1444, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 6 GLN HA 61 GLU HG- 5.50 (# 1445:25 Preassigned 2.48, 3.26 A) &rst ixpk= 1445, nxpk= 25, iat= 66, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 61 GLU HA 61 GLU HG- 5.50 (# 1446:25 Preassigned 2.48, 2.80 A) &rst ixpk= 1446, nxpk= 25, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 61 GLU HB3 61 GLU HG- 2.80 (# 1447:25 Preassigned 2.51, 2.79 A) &rst ixpk= 1447, nxpk= 25, iat= 970, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 972, 973, &end # # 0 AMB 25-3:1448 61 GLU HG- 5.50 (# 1448:25 Single Ambig) &rst ixpk= 1448, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 987, 98, igr2= 972, 973, &end # # 0 AMB 25-3:1449 0 AMB 25-1:1449 5.50 (# 1449:25 Double Ambig) &rst ixpk= 1449, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 85, 86, 85, 86, &end # # 7 MET HN 7 MET HB+ 5.50 (# 1450:25 Preassigned 2.68, 3.10 A) &rst ixpk= 1450, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 85, 86, &end # # 8 ALA HN 7 MET HB+ 5.50 (# 1451:25 Preassigned 2.88, 3.81 A) &rst ixpk= 1451, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 85, 86, &end # # 7 MET HA 7 MET HB+ 4.50 (# 1453:25 Preassigned 2.41, 2.80 A) &rst ixpk= 1453, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 85, 86, &end # # 7 MET QG 7 MET HB+ 4.50 (# 1454:25 Preassigned 2.37, 2.58 A) &rst ixpk= 1454, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 88, 89, igr2= 85, 86, &end # # 0 AMB 25-3:1455 0 AMB 25-1:1455 5.50 (# 1455:25 Double Ambig) &rst ixpk= 1455, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 775, 776, 828, 829, igr2=1060,1061,1060,1061, &end # # 7 GLN HG- 6 MET HB- 5.50 (# 1456:25 Preassigned 2.65, 4.13 A) &rst ixpk= 1456, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 71, 72, igr2= 85, 86, &end # # 0 AMB 25-3:1457 7 MET HB- 5.50 (# 1457:25 Single Ambig) &rst ixpk= 1457, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 51, 52, 53, 601, 602, 603, igr2= 85, 86, &end # # 8 ALA HN 7 MET HB- 4.50 (# 1458:25 Preassigned 2.88, 3.81 A) &rst ixpk= 1458, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 85, 86, &end # # 7 MET HA 7 MET HB- 4.50 (# 1459:25 Preassigned 2.41, 2.80 A) &rst ixpk= 1459, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 85, 86, &end # # 7 MET QG 7 MET HB- 4.50 (# 1460:25 Preassigned 2.37, 2.58 A) &rst ixpk= 1460, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 88, 89, igr2= 85, 86, &end # # 0 AMB 25-3:1461 7 MET HB- 5.50 (# 1461:25 Single Ambig) &rst ixpk= 1461, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 85, 86, &end # # 7 MET HN 7 MET HB- 5.50 (# 1462:25 Preassigned 2.68, 3.10 A) &rst ixpk= 1462, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 85, 86, &end # # 0 AMB 25-3:1463 7 MET HB- 5.50 (# 1463:25 Single Ambig) &rst ixpk= 1463, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 574, 575, 576, 972, 973, igr2= 85, 86, &end # # 7 MET QE 7 MET HB- 4.50 (# 1464:25 Preassigned 2.36, 4.68 A) &rst ixpk= 1464, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 92, 93, 94, igr2= 85, 86, &end # # 54 LYS HG+ 54 LYS QB 2.80 (# 1465:25 Preassigned 2.29, 2.73 A) &rst ixpk= 1465, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 866, 867, igr2= 863, 864, &end # # 54 LYS HN 54 LYS QB 4.50 (# 1466:25 Preassigned 3.35, 3.69 A) &rst ixpk= 1466, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 863, 864, &end # # 55 GLU HN 54 LYS QB 4.50 (# 1467:25 Preassigned 2.37, 3.15 A) &rst ixpk= 1467, nxpk= 25, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 863, 864, &end # # 54 LYS HA 54 LYS QB 2.80 (# 1468:25 Preassigned 2.31, 2.45 A) &rst ixpk= 1468, nxpk= 25, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 863, 864, &end # # 54 LYS HG- 54 LYS QB 3.50 (# 1469:25 Preassigned 2.29, 2.73 A) &rst ixpk= 1469, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 866, 867, igr2= 863, 864, &end # # 54 LYS QE 54 LYS QB 5.50 (# 1470:25 Preassigned 2.11, 4.29 A) &rst ixpk= 1470, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 872, 873, igr2= 863, 864, &end # # 16 VAL HN 16 VAL HB 5.50 (# 1471:25 Preassigned 3.66, 3.69 A) &rst ixpk= 1471, nxpk= 25, iat= 227, 231, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HB2 16 VAL HB 5.50 (# 1472:25 Preassigned 4.64, 4.97 A) &rst ixpk= 1472, nxpk= 25, iat= 286, 231, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS HN 16 VAL HB 3.50 (# 1473:25 Preassigned 2.24, 2.55 A) &rst ixpk= 1473, nxpk= 25, iat= 243, 231, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1474 16 VAL HB 7.00 (# 1474:25 Single Ambig) &rst ixpk= 1474, nxpk= 25, iat= -1, 231, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 805, 806, 807, 200, 201, 202, &end # # 16 VAL QG1 16 VAL HB 3.50 (# 1475:25 Preassigned 2.42, 2.64 A) &rst ixpk= 1475, nxpk= 25, iat= -1, 231, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 233, 234, 235, &end # # 48 VAL QG2 16 VAL HB 4.50 (# 1476:25 Preassigned 2.17, 3.33 A) &rst ixpk= 1476, nxpk= 25, iat= -1, 231, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 756, 757, 758, &end # # 48 VAL QG1 16 VAL HB 5.50 (# 1477:25 Preassigned 2.74, 3.92 A) &rst ixpk= 1477, nxpk= 25, iat= -1, 231, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 16 VAL HN 16 VAL HB 5.50 (# 1478:25 Preassigned 3.66, 3.69 A) &rst ixpk= 1478, nxpk= 25, iat= 227, 231, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS HA 16 VAL HB 5.50 (# 1479:25 Unique 4.03, 4.15 A) &rst ixpk= 1479, nxpk= 25, iat= 245, 231, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HB3 16 VAL HB 4.50 (# 1480:25 Preassigned 3.47, 3.84 A) &rst ixpk= 1480, nxpk= 25, iat= 287, 231, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1481 16 VAL HB 2.80 (# 1481:25 Single Ambig) &rst ixpk= 1481, nxpk= 25, iat= -1, 231, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 237, 238, 239,1043,1044,1045,1047,1048,1049,1043, 1044,1045,1047,1048,1049, 809, 810, 811, &end # # 0 AMB 25-3:1482 0 AMB 25-1:1482 5.50 (# 1482:25 Double Ambig) &rst ixpk= 1482, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 51, 52, 53, 601, 602, 603, igr2= 85, 86, 85, 86, &end # # 16 VAL HA 16 VAL HB 3.50 (# 1483:25 Preassigned 2.53, 2.58 A) &rst ixpk= 1483, nxpk= 25, iat= 229, 231, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ALA HA 59 VAL HB 5.50 (# 1484:25 Preassigned 5.36, 5.42 A) &rst ixpk= 1484, nxpk= 25, iat= 100, 939, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ASN HN 59 VAL HB 4.50 (# 1485:25 Preassigned 2.39, 2.60 A) &rst ixpk= 1485, nxpk= 25, iat= 951, 939, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 GLY HN 59 VAL HB 5.50 (# 1486:25 Preassigned 4.69, 4.73 A) &rst ixpk= 1486, nxpk= 25, iat= 108, 939, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 VAL HA 59 VAL HB 3.50 (# 1487:25 Preassigned 2.53, 2.57 A) &rst ixpk= 1487, nxpk= 25, iat= 937, 939, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 ASP HB3 59 VAL HB 5.50 (# 1488:25 Preassigned 2.85, 3.39 A) &rst ixpk= 1488, nxpk= 25, iat= 992, 939, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HG1- 59 VAL HB 5.50 (# 1489:25 Preassigned 2.15, 3.02 A) &rst ixpk= 1489, nxpk= 25, iat= -1, 939, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 55, 56, &end # # 5 ILE QG2 59 VAL HB 5.50 (# 1490:25 Preassigned 2.08, 3.23 A) &rst ixpk= 1490, nxpk= 25, iat= -1, 939, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 59 VAL QG1 59 VAL HB 2.80 (# 1491:25 Preassigned 2.40, 2.63 A) &rst ixpk= 1491, nxpk= 25, iat= -1, 939, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 941, 942, 943, &end # # 59 VAL QG2 59 VAL HB 3.50 (# 1492:25 Preassigned 2.43, 2.65 A) &rst ixpk= 1492, nxpk= 25, iat= -1, 939, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 945, 946, 947, &end # # 0 AMB 25-3:1493 59 VAL HB 5.50 (# 1493:25 Single Ambig) &rst ixpk= 1493, nxpk= 25, iat= -1, 939, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 138, 139, 140, 142, 143, 144, &end # # 59 VAL HN 59 VAL HB 5.50 (# 1494:25 Preassigned 3.74, 3.77 A) &rst ixpk= 1494, nxpk= 25, iat= 935, 939, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HG1+ 36 MET HB3 5.50 (# 1495:25 Preassigned 3.64, 4.02 A) &rst ixpk= 1495, nxpk= 25, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 73 GLN HB+ 73 GLN QG 2.80 (# 1496:25 Preassigned 2.34, 2.74 A) &rst ixpk= 1496, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1141,1142, igr2=1144,1145, &end # # 36 MET HG- 36 MET HB2 4.50 (# 1497:25 Preassigned 2.49, 2.77 A) &rst ixpk= 1497, nxpk= 25, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 0 AMB 25-3:1498 36 MET HB2 5.50 (# 1498:25 Single Ambig) &rst ixpk= 1498, nxpk= 25, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 485, 580, &end # # 36 MET HN 36 MET HB2 4.50 (# 1499:25 Preassigned 2.48, 2.54 A) &rst ixpk= 1499, nxpk= 25, iat= 563, 567, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HA 36 MET HB2 4.50 (# 1500:25 Preassigned 3.04, 3.04 A) &rst ixpk= 1500, nxpk= 25, iat= 565, 567, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HG+ 36 MET HB2 4.50 (# 1501:25 Preassigned 2.49, 2.77 A) &rst ixpk= 1501, nxpk= 25, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 38 ILE HG1+ 36 MET HB2 5.50 (# 1503:25 Preassigned 3.36, 4.15 A) &rst ixpk= 1503, nxpk= 25, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 38 ILE QD1 36 MET HB2 4.50 (# 1504:25 Preassigned 2.96, 4.65 A) &rst ixpk= 1504, nxpk= 25, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 608, 609, 610, &end # # 37 GLU HN 36 MET HB3 4.50 (# 1505:25 Preassigned 2.35, 2.62 A) &rst ixpk= 1505, nxpk= 25, iat= 580, 568, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HA 36 MET HB3 4.50 (# 1506:25 Preassigned 2.44, 2.44 A) &rst ixpk= 1506, nxpk= 25, iat= 565, 568, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HG+ 36 MET HB3 4.50 (# 1507:25 Preassigned 2.44, 2.76 A) &rst ixpk= 1507, nxpk= 25, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 36 MET HG- 36 MET HB3 4.50 (# 1508:25 Preassigned 2.44, 2.76 A) &rst ixpk= 1508, nxpk= 25, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 36 MET HN 36 MET HB3 5.50 (# 1510:25 Preassigned 3.64, 3.69 A) &rst ixpk= 1510, nxpk= 25, iat= 563, 568, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE QD1 36 MET HB3 5.50 (# 1511:25 Preassigned 3.46, 5.08 A) &rst ixpk= 1511, nxpk= 25, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 38 ILE HG1+ 36 MET HB3 5.50 (# 1512:25 Preassigned 3.64, 4.02 A) &rst ixpk= 1512, nxpk= 25, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 38 ILE HG1- 36 MET HB3 5.50 (# 1513:25 Preassigned 3.64, 4.02 A) &rst ixpk= 1513, nxpk= 25, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 50 GLU HN 50 GLU HB2 5.50 (# 1514:25 Preassigned 2.88, 3.17 A) &rst ixpk= 1514, nxpk= 25, iat= 784, 788, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HA 50 GLU HB2 4.50 (# 1515:25 Preassigned 2.54, 2.63 A) &rst ixpk= 1515, nxpk= 25, iat= 786, 788, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1516 50 GLU HB2 5.50 (# 1516:25 Single Ambig) &rst ixpk= 1516, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 801, 817, &end # # 50 GLU HG+ 50 GLU HB2 3.50 (# 1517:25 Preassigned 2.32, 2.75 A) &rst ixpk= 1517, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 791, 792, &end # # 52 LYS HG- 50 GLU HB2 5.50 (# 1518:25 Preassigned 5.25, 6.33 A) &rst ixpk= 1518, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 51 VAL HN 50 GLU HB2 5.50 (# 1519:25 Preassigned 4.03, 4.16 A) &rst ixpk= 1519, nxpk= 25, iat= 799, 788, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 LYS HG- 49 GLU HB2 5.50 (# 1521:25 Preassigned 2.24, 3.80 A) &rst ixpk= 1521, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 769, 770, &end # # 27 GLU HA 41 VAL HB 5.50 (# 1522:25 Preassigned 3.65, 3.71 A) &rst ixpk= 1522, nxpk= 25, iat= 393, 651, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1523 41 VAL HB 7.00 (# 1523:25 Single Ambig) &rst ixpk= 1523, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 396, 618, 619, &end # # 0 AMB 25-3:1524 41 VAL HB 4.50 (# 1524:25 Single Ambig) &rst ixpk= 1524, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 663, 647, &end # # 41 VAL HA 41 VAL HB 4.50 (# 1525:25 Preassigned 2.42, 2.43 A) &rst ixpk= 1525, nxpk= 25, iat= 649, 651, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 GLY HA+ 41 VAL HB 5.50 (# 1526:25 Preassigned 2.34, 3.22 A) &rst ixpk= 1526, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 369, 370, &end # # 25 GLY HA- 41 VAL HB 5.50 (# 1527:25 Preassigned 2.34, 3.22 A) &rst ixpk= 1527, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 369, 370, &end # # 50 GLU HA 50 GLU HB3 4.50 (# 1528:25 Preassigned 2.97, 3.04 A) &rst ixpk= 1528, nxpk= 25, iat= 786, 789, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 LYS HG- 49 GLU HB3 5.50 (# 1529:25 Preassigned 3.63, 5.12 A) &rst ixpk= 1529, nxpk= 25, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 769, 770, &end # # 50 GLU HG+ 50 GLU HB3 4.50 (# 1530:25 Preassigned 2.38, 2.68 A) &rst ixpk= 1530, nxpk= 25, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 791, 792, &end # # 67 GLU HG+ 50 GLU HB3 5.50 (# 1532:25 Preassigned 3.53, 4.74 A) &rst ixpk= 1532, nxpk= 25, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1060,1061, &end # # 22 ILE HN 21 GLN HG- 5.50 (# 1533:25 Preassigned 2.60, 3.70 A) &rst ixpk= 1533, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 21 GLN HA 21 GLN HG- 4.50 (# 1534:25 Preassigned 2.47, 3.45 A) &rst ixpk= 1534, nxpk= 25, iat= 296, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 301, 302, &end # # 21 GLN QB 21 GLN HG- 2.80 (# 1535:25 Preassigned 2.28, 2.62 A) &rst ixpk= 1535, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 298, 299, igr2= 301, 302, &end # # 47 ILE HG1+ 21 GLN HG- 5.50 (# 1536:25 Preassigned 2.91, 5.53 A) &rst ixpk= 1536, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 737, 738, igr2= 301, 302, &end # # 29 ALA QB 14 VAL HB 5.50 (# 1537:25 Unique 4.96, 5.81 A) &rst ixpk= 1537, nxpk= 25, iat= -1, 198, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 426, 427, 428, &end # # 22 ILE HN 21 GLN HG+ 5.50 (# 1538:25 Preassigned 2.60, 3.70 A) &rst ixpk= 1538, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 21 GLN HE21 21 GLN HG+ 5.50 (# 1539:25 Preassigned 2.30, 3.64 A) &rst ixpk= 1539, nxpk= 25, iat= 306, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 21 GLN HN 21 GLN HG+ 5.50 (# 1540:25 Preassigned 4.35, 4.55 A) &rst ixpk= 1540, nxpk= 25, iat= 294, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 21 GLN QB 21 GLN HG+ 2.80 (# 1541:25 Preassigned 2.28, 2.62 A) &rst ixpk= 1541, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 298, 299, igr2= 301, 302, &end # # 47 ILE QD1 21 GLN HG+ 5.50 (# 1542:25 Preassigned 2.37, 5.49 A) &rst ixpk= 1542, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 740, 741, 742, igr2= 301, 302, &end # # 21 GLN HA 21 GLN HG+ 4.50 (# 1543:25 Preassigned 2.47, 3.45 A) &rst ixpk= 1543, nxpk= 25, iat= 296, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 301, 302, &end # # 47 ILE HG1+ 21 GLN HG+ 5.50 (# 1544:25 Preassigned 2.91, 5.53 A) &rst ixpk= 1544, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 737, 738, igr2= 301, 302, &end # # 21 GLN HN 21 GLN HG- 5.50 (# 1545:25 Preassigned 4.35, 4.55 A) &rst ixpk= 1545, nxpk= 25, iat= 294, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 55 GLU HG+ 14 VAL HB 5.50 (# 1546:25 Preassigned 2.59, 3.52 A) &rst ixpk= 1546, nxpk= 25, iat= -1, 198, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 888, 889, &end # # 23 GLU HB3 21 GLN HG- 7.00 (# 1547:25 Preassigned 5.11, 6.42 A) &rst ixpk= 1547, nxpk= 25, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 301, 302, &end # # 23 GLU HB3 21 GLN HG+ 7.00 (# 1548:25 Preassigned 5.11, 6.42 A) &rst ixpk= 1548, nxpk= 25, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 301, 302, &end # # 50 LYS HG+ 49 GLU HB2 5.50 (# 1549:25 Preassigned 2.24, 3.80 A) &rst ixpk= 1549, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 769, 770, &end # # 0 AMB 25-3:1550 50 GLU HB2 5.50 (# 1550:25 Single Ambig) &rst ixpk= 1550, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 767, 825, 826, &end # # 0 AMB 25-3:1551 50 GLU HB2 5.50 (# 1551:25 Single Ambig) &rst ixpk= 1551, nxpk= 25, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 772, 773, 766, &end # # 42 ALA QB 41 VAL HB 4.50 (# 1554:25 Preassigned 4.04, 4.96 A) &rst ixpk= 1554, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 667, 668, 669, &end # # 41 VAL QG1 41 VAL HB 2.80 (# 1555:25 Preassigned 2.45, 2.66 A) &rst ixpk= 1555, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 653, 654, 655, &end # # 0 AMB 25-3:1556 41 VAL HB 7.00 (# 1556:25 Single Ambig) &rst ixpk= 1556, nxpk= 25, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 412, 413, 414, 634, 635, 636, &end # # 25 GLY HN 41 VAL HB 5.50 (# 1557:25 Preassigned 3.25, 3.39 A) &rst ixpk= 1557, nxpk= 25, iat= 367, 651, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HG- 50 GLU HB3 5.50 (# 1559:25 Preassigned 3.58, 4.60 A) &rst ixpk= 1559, nxpk= 25, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 52 LYS QD 50 GLU HB3 4.50 (# 1560:25 Preassigned 2.51, 3.88 A) &rst ixpk= 1560, nxpk= 25, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 825, 826, &end # # 51 VAL HN 50 GLU HB3 5.50 (# 1561:25 Preassigned 3.22, 3.65 A) &rst ixpk= 1561, nxpk= 25, iat= 799, 789, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HN 50 GLU HB3 5.50 (# 1562:25 Preassigned 2.89, 3.03 A) &rst ixpk= 1562, nxpk= 25, iat= 784, 789, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HG+ 49 LYS HB2 2.80 (# 1563:25 Preassigned 2.37, 2.74 A) &rst ixpk= 1563, nxpk= 25, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 769, 770, &end # # 49 LYS HN 49 LYS HB2 4.50 (# 1564:25 Preassigned 2.57, 2.75 A) &rst ixpk= 1564, nxpk= 25, iat= 762, 766, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HN 49 LYS HB2 5.50 (# 1565:25 Preassigned 3.75, 3.87 A) &rst ixpk= 1565, nxpk= 25, iat= 784, 766, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER HA 49 LYS HB2 5.50 (# 1566:25 Preassigned 2.75, 3.26 A) &rst ixpk= 1566, nxpk= 25, iat=1089, 766, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER QB 49 LYS HB2 5.50 (# 1567:25 Preassigned 3.54, 4.37 A) &rst ixpk= 1567, nxpk= 25, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1091,1092, &end # # 49 LYS HG- 49 LYS HB2 4.50 (# 1569:25 Preassigned 2.37, 2.74 A) &rst ixpk= 1569, nxpk= 25, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 769, 770, &end # # 69 SER HN 49 LYS HB2 5.50 (# 1570:25 Preassigned 2.43, 2.94 A) &rst ixpk= 1570, nxpk= 25, iat=1087, 766, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 LEU HA 49 LYS HB2 5.50 (# 1571:25 Preassigned 2.87, 3.21 A) &rst ixpk= 1571, nxpk= 25, iat=1070, 766, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HA 49 LYS HB2 4.50 (# 1572:25 Preassigned 2.45, 2.50 A) &rst ixpk= 1572, nxpk= 25, iat= 764, 766, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 VAL HA 48 LYS HB2 5.50 (# 1573:25 Preassigned 4.10, 4.60 A) &rst ixpk= 1573, nxpk= 25, iat= 748, 766, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HN 49 LYS HB3 4.50 (# 1574:25 Preassigned 2.40, 2.47 A) &rst ixpk= 1574, nxpk= 25, iat= 762, 767, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HN 49 LYS HB3 5.50 (# 1575:25 Preassigned 2.45, 2.57 A) &rst ixpk= 1575, nxpk= 25, iat= 784, 767, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER HA 49 LYS HB3 5.50 (# 1576:25 Preassigned 4.20, 4.64 A) &rst ixpk= 1576, nxpk= 25, iat=1089, 767, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HA 49 LYS HB3 4.50 (# 1577:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1577, nxpk= 25, iat= 764, 767, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 SER QB 49 LYS HB3 7.00 (# 1578:25 Preassigned 5.27, 6.05 A) &rst ixpk= 1578, nxpk= 25, iat= -1, 767, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1091,1092, &end # # 67 GLU HB2 49 LYS HB3 5.50 (# 1579:25 Preassigned 4.52, 4.66 A) &rst ixpk= 1579, nxpk= 25, iat=1057, 767, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HG- 49 LYS HB3 3.50 (# 1581:25 Preassigned 2.43, 2.79 A) &rst ixpk= 1581, nxpk= 25, iat= -1, 767, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 769, 770, &end # # 6 GLN HN 6 GLN HG+ 5.50 (# 1582:25 Preassigned 2.06, 3.35 A) &rst ixpk= 1582, nxpk= 25, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 6 GLN HA 6 GLN HG+ 5.50 (# 1583:25 Preassigned 3.75, 3.97 A) &rst ixpk= 1583, nxpk= 25, iat= 66, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 0 AMB 25-3:1585 0 AMB 25-1:1585 2.80 (# 1585:25 Double Ambig) &rst ixpk= 1585, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 69, 85, 86, igr2= 71, 72, 71, 72, &end # # 6 GLN HE21 6 GLN HG+ 5.50 (# 1586:25 Preassigned 2.31, 3.79 A) &rst ixpk= 1586, nxpk= 25, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 6 GLN HE22 6 GLN HG+ 5.50 (# 1587:25 Preassigned 2.22, 2.98 A) &rst ixpk= 1587, nxpk= 25, iat= 77, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 6 GLN HE21 6 GLN HG- 5.50 (# 1588:25 Preassigned 2.31, 3.79 A) &rst ixpk= 1588, nxpk= 25, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 7 MET HN 6 GLN HG- 5.50 (# 1589:25 Preassigned 3.44, 4.15 A) &rst ixpk= 1589, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 0 AMB 25-3:1590 0 AMB 25-1:1590 5.50 (# 1590:25 Double Ambig) &rst ixpk= 1590, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 307, 77, igr2= 301, 302, 71, 72, &end # # 6 GLN HN 6 GLN HG- 5.50 (# 1593:25 Preassigned 2.06, 3.35 A) &rst ixpk= 1593, nxpk= 25, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 71, 72, &end # # 6 GLN HA 6 GLN HG- 4.50 (# 1594:25 Preassigned 3.75, 3.97 A) &rst ixpk= 1594, nxpk= 25, iat= 66, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 71, 72, &end # # 14 LYS HA 13 VAL HB 5.50 (# 1595:25 Preassigned 4.34, 4.42 A) &rst ixpk= 1595, nxpk= 25, iat= 174, 198, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HA 14 VAL HB 5.50 (# 1596:25 Preassigned 3.05, 3.05 A) &rst ixpk= 1596, nxpk= 25, iat= 196, 198, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL QG1 14 VAL HB 2.80 (# 1597:25 Preassigned 2.45, 2.67 A) &rst ixpk= 1597, nxpk= 25, iat= -1, 198, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 200, 201, 202, &end # # 14 VAL QG2 14 VAL HB 2.80 (# 1598:25 Preassigned 2.44, 2.67 A) &rst ixpk= 1598, nxpk= 25, iat= -1, 198, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 204, 205, 206, &end # # 14 VAL HN 14 VAL HB 4.50 (# 1599:25 Preassigned 2.74, 2.78 A) &rst ixpk= 1599, nxpk= 25, iat= 194, 198, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HN 14 VAL HB 5.50 (# 1600:25 Preassigned 3.95, 3.99 A) &rst ixpk= 1600, nxpk= 25, iat= 210, 198, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 LEU HN 3 VAL HB 5.50 (# 1601:25 Preassigned 2.77, 3.19 A) &rst ixpk= 1601, nxpk= 25, iat=1034, 22, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 VAL HA 3 VAL HB 5.50 (# 1602:25 Preassigned 3.01, 3.03 A) &rst ixpk= 1602, nxpk= 25, iat= 20, 22, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 VAL QG1 3 VAL HB 3.50 (# 1603:25 Preassigned 2.40, 2.65 A) &rst ixpk= 1603, nxpk= 25, iat= -1, 22, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 24, 25, 26, &end # # 65 LEU QD- 3 VAL HB 5.50 (# 1604:25 Preassigned 2.75, 5.00 A) &rst ixpk= 1604, nxpk= 25, iat= -1, 22, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1024,1025,1026,1028,1029,1030, &end # # 16 VAL HN 15 HID HB3 5.50 (# 1605:25 Preassigned 4.49, 4.51 A) &rst ixpk= 1605, nxpk= 25, iat= 227, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 VAL HA 14 HID HB3 5.50 (# 1606:25 Preassigned 5.43, 5.44 A) &rst ixpk= 1606, nxpk= 25, iat= 196, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL QG1 15 HID HB3 5.50 (# 1607:25 Preassigned 4.63, 5.70 A) &rst ixpk= 1607, nxpk= 25, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 233, 234, 235, &end # # 16 VAL QG2 15 HID HB3 5.50 (# 1608:25 Preassigned 5.49, 6.52 A) &rst ixpk= 1608, nxpk= 25, iat= -1, 215, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 237, 238, 239, &end # # 15 HID HN 15 HID HB3 5.50 (# 1609:25 Preassigned 3.81, 3.82 A) &rst ixpk= 1609, nxpk= 25, iat= 210, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HD2 15 HID HB3 5.50 (# 1610:25 Preassigned 3.77, 3.79 A) &rst ixpk= 1610, nxpk= 25, iat= 223, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HA 15 HID HB3 3.50 (# 1611:25 Preassigned 2.45, 2.46 A) &rst ixpk= 1611, nxpk= 25, iat= 212, 215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 VAL HA 15 HID HB3 5.50 (# 1612:25 Preassigned 3.91, 3.99 A) &rst ixpk= 1612, nxpk= 25, iat= 408, 215, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HN 15 HID HB2 4.50 (# 1614:25 Preassigned 2.68, 2.72 A) &rst ixpk= 1614, nxpk= 25, iat= 210, 214, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 VAL HN 15 HID HB2 5.50 (# 1615:25 Preassigned 3.94, 3.98 A) &rst ixpk= 1615, nxpk= 25, iat= 227, 214, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HD2 15 HID HB2 5.50 (# 1616:25 Preassigned 2.65, 2.66 A) &rst ixpk= 1616, nxpk= 25, iat= 223, 214, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HA 15 HID HB2 4.50 (# 1617:25 Preassigned 3.05, 3.05 A) &rst ixpk= 1617, nxpk= 25, iat= 212, 214, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 VAL HA 15 HID HB2 5.50 (# 1618:25 Preassigned 2.45, 2.52 A) &rst ixpk= 1618, nxpk= 25, iat= 408, 214, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL QG1 15 HID HB2 5.50 (# 1620:25 Preassigned 3.70, 4.89 A) &rst ixpk= 1620, nxpk= 25, iat= -1, 214, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 233, 234, 235, &end # # 34 MET QB 34 MET HG+ 3.50 (# 1622:25 Preassigned 2.31, 2.60 A) &rst ixpk= 1622, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 500, 501, igr2= 503, 504, &end # # 39 PRO HD- 39 PRO HB+ 5.50 (# 1623:25 Preassigned 2.89, 3.71 A) &rst ixpk= 1623, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 615, 616, igr2= 621, 622, &end # # 40 ILE HN 39 PRO HB+ 5.50 (# 1624:25 Unique 2.78, 3.39 A) &rst ixpk= 1624, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 621, 622, &end # # 39 PRO HA 39 PRO HB+ 3.50 (# 1625:25 Preassigned 2.33, 2.54 A) &rst ixpk= 1625, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 621, 622, &end # # 39 PRO HD+ 39 PRO HB+ 5.50 (# 1626:25 Preassigned 2.89, 3.71 A) &rst ixpk= 1626, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 615, 616, igr2= 621, 622, &end # # 39 PRO HG- 39 PRO HB+ 3.50 (# 1627:25 Preassigned 2.37, 2.63 A) &rst ixpk= 1627, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 618, 619, igr2= 621, 622, &end # # 39 PRO HG+ 39 PRO HB+ 2.80 (# 1628:25 Preassigned 2.37, 2.63 A) &rst ixpk= 1628, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 618, 619, igr2= 621, 622, &end # # 30 ILE HB 39 PRO HB+ 7.00 (# 1630:25 Preassigned 6.10, 6.63 A) &rst ixpk= 1630, nxpk= 25, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 621, 622, &end # # 0 AMB 25-3:1631 0 AMB 25-1:1631 5.50 (# 1631:25 Double Ambig) &rst ixpk= 1631, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 442, 443, 438, 439, 440, 445, 446, 447, igr2= 621, 622, 621, 622, 621, 622, &end # # 30 ILE HA 39 PRO HB+ 5.50 (# 1632:25 Preassigned 4.54, 4.71 A) &rst ixpk= 1632, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 621, 622, &end # # 41 VAL QG2 39 PRO HB+ 5.50 (# 1633:25 Preassigned 5.11, 6.89 A) &rst ixpk= 1633, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 657, 658, 659, igr2= 621, 622, &end # # 26 GLN HE22 26 GLN HG+ 5.50 (# 1634:25 Preassigned 2.24, 2.93 A) &rst ixpk= 1634, nxpk= 25, iat= 387, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 26 GLN HA 26 GLN HG+ 4.50 (# 1635:25 Preassigned 2.51, 2.80 A) &rst ixpk= 1635, nxpk= 25, iat= 376, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 381, 382, &end # # 27 GLU HN 26 GLN HG+ 5.50 (# 1636:25 Preassigned 2.39, 3.15 A) &rst ixpk= 1636, nxpk= 25, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 26 GLN HN 26 GLN HG+ 5.50 (# 1637:25 Preassigned 4.33, 4.46 A) &rst ixpk= 1637, nxpk= 25, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 26 GLN HE21 26 GLN HG+ 4.50 (# 1638:25 Preassigned 2.27, 3.76 A) &rst ixpk= 1638, nxpk= 25, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 381, 382, &end # # 26 GLN HB3 26 GLN HG+ 3.50 (# 1640:25 Preassigned 2.47, 2.85 A) &rst ixpk= 1640, nxpk= 25, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 381, 382, &end # # 28 VAL QG1 26 GLN HG+ 5.50 (# 1642:25 Preassigned 3.77, 5.58 A) &rst ixpk= 1642, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 412, 413, 414, igr2= 381, 382, &end # # 0 AMB 25-3:1643 28 VAL HB 5.50 (# 1643:25 Single Ambig) &rst ixpk= 1643, nxpk= 25, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 229, 212, &end # # 28 VAL HA 28 VAL HB 3.50 (# 1644:25 Preassigned 2.47, 2.48 A) &rst ixpk= 1644, nxpk= 25, iat= 408, 410, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 VAL QG2 28 VAL HB 2.80 (# 1645:25 Preassigned 2.44, 2.66 A) &rst ixpk= 1645, nxpk= 25, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 416, 417, 418, &end # # 0 AMB 25-3:1646 28 VAL HB 3.50 (# 1646:25 Single Ambig) &rst ixpk= 1646, nxpk= 25, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 237, 238, 239, &end # # 0 AMB 25-3:1647 28 VAL HB 2.80 (# 1647:25 Single Ambig) &rst ixpk= 1647, nxpk= 25, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 412, 413, 414,1024,1025,1026,1028,1029,1030, &end # # 29 ALA QB 28 VAL HB 5.50 (# 1648:25 Preassigned 4.22, 5.10 A) &rst ixpk= 1648, nxpk= 25, iat= -1, 410, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 426, 427, 428, &end # # 26 GLN HN 26 GLN HG- 5.50 (# 1649:25 Preassigned 4.33, 4.46 A) &rst ixpk= 1649, nxpk= 25, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 26 GLN HA 26 GLN HG- 5.50 (# 1650:25 Preassigned 2.51, 2.80 A) &rst ixpk= 1650, nxpk= 25, iat= 376, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 27 GLU HN 26 GLN HG- 5.50 (# 1651:25 Preassigned 2.39, 3.15 A) &rst ixpk= 1651, nxpk= 25, iat= 391, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 26 GLN HB3 26 GLN HG- 2.80 (# 1652:25 Preassigned 2.47, 2.85 A) &rst ixpk= 1652, nxpk= 25, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 381, 382, &end # # 26 GLN HE21 26 GLN HG- 4.50 (# 1653:25 Preassigned 2.27, 3.76 A) &rst ixpk= 1653, nxpk= 25, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 381, 382, &end # # 26 GLN HE22 26 GLN HG- 5.50 (# 1654:25 Preassigned 2.24, 2.93 A) &rst ixpk= 1654, nxpk= 25, iat= 387, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 381, 382, &end # # 0 AMB 25-3:1657 23 GLU HB2 5.50 (# 1657:25 Single Ambig) &rst ixpk= 1657, nxpk= 25, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 345, 720, 374, &end # # 0 AMB 25-3:1659 23 GLU HB2 2.80 (# 1659:25 Single Ambig) &rst ixpk= 1659, nxpk= 25, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 337, 338, 337, 338, &end # # 68 LEU QD1 44 ARG HB+ 5.50 (# 1660:25 Preassigned 2.33, 5.04 A) &rst ixpk= 1660, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, igr2= 689, 690, &end # # 44 ARG HN 44 ARG HB+ 5.50 (# 1661:25 Preassigned 2.72, 3.70 A) &rst ixpk= 1661, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 689, 690, &end # # 45 SER HN 44 ARG HB+ 5.50 (# 1662:25 Preassigned 2.19, 3.24 A) &rst ixpk= 1662, nxpk= 25, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 689, 690, &end # # 44 ARG HA 44 ARG HB+ 3.50 (# 1663:25 Preassigned 2.28, 2.51 A) &rst ixpk= 1663, nxpk= 25, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 689, 690, &end # # 44 ARG QD 44 ARG HB+ 4.50 (# 1664:25 Preassigned 2.27, 3.35 A) &rst ixpk= 1664, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 695, 696, igr2= 689, 690, &end # # 44 ARG HG+ 44 ARG HB+ 3.50 (# 1666:25 Preassigned 2.25, 2.69 A) &rst ixpk= 1666, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 692, 693, igr2= 689, 690, &end # # 44 ARG HG- 44 ARG HB+ 4.50 (# 1667:25 Preassigned 2.25, 2.69 A) &rst ixpk= 1667, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 692, 693, igr2= 689, 690, &end # # 64 VAL HN 64 VAL HB 4.50 (# 1668:25 Preassigned 3.59, 3.60 A) &rst ixpk= 1668, nxpk= 25, iat= 999,1003, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 LYS HG+ 64 VAL HB 5.50 (# 1670:25 Preassigned 2.20, 3.07 A) &rst ixpk= 1670, nxpk= 25, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 64 VAL QG2 64 VAL HB 2.80 (# 1671:25 Preassigned 2.41, 2.66 A) &rst ixpk= 1671, nxpk= 25, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1009,1010,1011, &end # # 64 VAL QG1 64 VAL HB 2.80 (# 1672:25 Preassigned 2.42, 2.65 A) &rst ixpk= 1672, nxpk= 25, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1005,1006,1007, &end # # 64 VAL HA 64 VAL HB 5.50 (# 1673:25 Preassigned 2.50, 2.51 A) &rst ixpk= 1673, nxpk= 25, iat=1001,1003, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 VAL QG2 44 ARG HB+ 5.50 (# 1674:25 Preassigned 2.56, 6.25 A) &rst ixpk= 1674, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 28, 29, 30, igr2= 689, 690, &end # # 40 ILE HN 39 PRO HB- 5.50 (# 1675:25 Unique 2.78, 3.39 A) &rst ixpk= 1675, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 621, 622, &end # # 39 PRO HA 39 PRO HB- 4.50 (# 1676:25 Preassigned 2.33, 2.54 A) &rst ixpk= 1676, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 621, 622, &end # # 39 PRO HD+ 39 PRO HB- 5.50 (# 1677:25 Preassigned 2.89, 3.71 A) &rst ixpk= 1677, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 615, 616, igr2= 621, 622, &end # # 39 PRO HG- 39 PRO HB- 3.50 (# 1678:25 Preassigned 2.37, 2.63 A) &rst ixpk= 1678, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 618, 619, igr2= 621, 622, &end # # 41 VAL HA 39 PRO HB- 5.50 (# 1679:25 Preassigned 5.07, 6.02 A) &rst ixpk= 1679, nxpk= 25, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 621, 622, &end # # 39 PRO HD- 39 PRO HB- 4.50 (# 1680:25 Preassigned 2.89, 3.71 A) &rst ixpk= 1680, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 615, 616, igr2= 621, 622, &end # # 27 GLU HG+ 39 PRO HB- 4.50 (# 1682:25 Preassigned 3.38, 4.59 A) &rst ixpk= 1682, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 398, 399, igr2= 621, 622, &end # # 41 VAL QG2 39 PRO HB- 3.50 (# 1683:25 Preassigned 5.11, 6.89 A) &rst ixpk= 1683, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 657, 658, 659, igr2= 621, 622, &end # # 39 PRO HG+ 39 PRO HB- 2.80 (# 1684:25 Preassigned 2.37, 2.63 A) &rst ixpk= 1684, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 618, 619, igr2= 621, 622, &end # # 0 AMB 25-3:1686 0 AMB 25-1:1686 2.80 (# 1686:25 Double Ambig) &rst ixpk= 1686, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.35, r4= 4.85, igr1= 337, 338, 337, 338,1060,1061, 378, igr2= 335,1058, &end # # 0 AMB 25-3:1688 0 AMB 25-1:1688 3.50 (# 1688:25 Double Ambig) &rst ixpk= 1688, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 709, 330, igr2= 689, 690, 335, &end # # 44 ARG QD 44 ARG HB- 5.50 (# 1689:25 Preassigned 2.27, 3.35 A) &rst ixpk= 1689, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 695, 696, igr2= 689, 690, &end # # 44 ARG HG- 44 ARG HB- 4.50 (# 1690:25 Preassigned 2.25, 2.69 A) &rst ixpk= 1690, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 692, 693, igr2= 689, 690, &end # # 68 LEU QD1 44 ARG HB- 5.50 (# 1691:25 Preassigned 2.33, 5.04 A) &rst ixpk= 1691, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, igr2= 689, 690, &end # # 44 ARG HA 44 ARG HB- 4.50 (# 1692:25 Preassigned 2.28, 2.51 A) &rst ixpk= 1692, nxpk= 25, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 689, 690, &end # # 44 ARG HN 44 ARG HB- 5.50 (# 1694:25 Preassigned 2.72, 3.70 A) &rst ixpk= 1694, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 689, 690, &end # # 34 MET HN 34 MET HG+ 5.50 (# 1695:25 Preassigned 2.85, 3.67 A) &rst ixpk= 1695, nxpk= 25, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 503, 504, &end # # 0 AMB 25-3:1696 0 AMB 25-1:1696 5.50 (# 1696:25 Double Ambig) &rst ixpk= 1696, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 498, 110, 111, igr2= 503, 504, 503, 504, &end # # 0 AMB 25-3:1698 34 MET HG- 5.50 (# 1698:25 Single Ambig) &rst ixpk= 1698, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 498, 110, 111, igr2= 503, 504, &end # # 34 MET QB 34 MET HG- 2.80 (# 1700:25 Preassigned 2.31, 2.60 A) &rst ixpk= 1700, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 500, 501, igr2= 503, 504, &end # # 34 MET HN 34 MET HG- 5.50 (# 1701:25 Preassigned 2.85, 3.67 A) &rst ixpk= 1701, nxpk= 25, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 503, 504, &end # # 67 GLU HA 67 GLU HB2 4.50 (# 1703:25 Preassigned 2.43, 2.49 A) &rst ixpk= 1703, nxpk= 25, iat=1055,1057, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 LEU HN 67 GLU HB2 5.50 (# 1704:25 Preassigned 3.97, 4.17 A) &rst ixpk= 1704, nxpk= 25, iat=1068,1057, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HN 67 GLU HB2 5.50 (# 1705:25 Preassigned 2.98, 3.20 A) &rst ixpk= 1705, nxpk= 25, iat=1053,1057, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HN 67 GLU HB2 5.50 (# 1706:25 Preassigned 4.14, 4.60 A) &rst ixpk= 1706, nxpk= 25, iat= 784,1057, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HG+ 67 GLU HB2 2.80 (# 1707:25 Preassigned 2.42, 2.75 A) &rst ixpk= 1707, nxpk= 25, iat= -1,1057, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1060,1061, &end # # 52 LYS HN 0 AMB 25-1:1708 5.50 (# 1708:25 Single Ambig) &rst ixpk= 1708, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 820,1057, &end # # 52 LYS HE- 0 AMB 25-1:1709 5.50 (# 1709:25 Single Ambig) &rst ixpk= 1709, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 828, 829, igr2=1057, 820, &end # # 0 AMB 25-3:1711 0 AMB 25-1:1711 4.50 (# 1711:25 Double Ambig) &rst ixpk= 1711, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 847, 848, 772, 773, 766, igr2= 820,1057, &end # # 52 LYS QD 0 AMB 25-1:1712 3.50 (# 1712:25 Single Ambig) &rst ixpk= 1712, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 825, 826, igr2=1057, 820, &end # # 0 AMB 25-3:1713 0 AMB 25-1:1713 3.50 (# 1713:25 Double Ambig) &rst ixpk= 1713, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 822, 823, 822, 823, igr2= 820,1057, &end # # 52 LYS HA 52 LYS HB3 3.50 (# 1714:25 Preassigned 2.42, 2.47 A) &rst ixpk= 1714, nxpk= 25, iat= 817, 820, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1715 0 AMB 25-1:1715 5.50 (# 1715:25 Double Ambig) &rst ixpk= 1715, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 828, 829, 828, 829, igr2=1057, 820, &end # # 52 LYS HN 52 LYS HB2 4.50 (# 1716:25 Preassigned 2.43, 2.48 A) &rst ixpk= 1716, nxpk= 25, iat= 815, 819, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HN 52 LYS HB2 5.50 (# 1717:25 Preassigned 3.28, 3.60 A) &rst ixpk= 1717, nxpk= 25, iat= 837, 819, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1718 0 AMB 25-1:1718 3.50 (# 1718:25 Double Ambig) &rst ixpk= 1718, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 822, 823, 822, 823, igr2= 819,1058, &end # # 0 AMB 25-3:1719 0 AMB 25-1:1719 5.50 (# 1719:25 Double Ambig) &rst ixpk= 1719, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1036,1070, igr2= 819,1058, &end # # 0 AMB 25-3:1720 52 LYS HB2 4.50 (# 1720:25 Single Ambig) &rst ixpk= 1720, nxpk= 25, iat= -1, 819, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 817, 801, &end # # 0 AMB 25-3:1721 0 AMB 25-1:1721 4.50 (# 1721:25 Double Ambig) &rst ixpk= 1721, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1005,1006,1007,1043,1044,1045,1047,1048,1049, igr2= 819,1058, &end # # 67 GLU HN 67 GLU HB3 4.50 (# 1722:25 Preassigned 2.60, 2.76 A) &rst ixpk= 1722, nxpk= 25, iat=1053,1058, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HN 67 GLU HB3 5.50 (# 1723:25 Preassigned 2.58, 3.02 A) &rst ixpk= 1723, nxpk= 25, iat= 784,1058, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HA 67 GLU HB3 5.50 (# 1724:25 Preassigned 3.03, 3.05 A) &rst ixpk= 1724, nxpk= 25, iat=1055,1058, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HE- 67 GLU HB3 5.50 (# 1725:25 Preassigned 2.24, 3.80 A) &rst ixpk= 1725, nxpk= 25, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 828, 829, &end # # 68 LEU HN 67 GLU HB3 5.50 (# 1727:25 Preassigned 3.87, 4.02 A) &rst ixpk= 1727, nxpk= 25, iat=1068,1058, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1728 24 LYS HB3 3.50 (# 1728:25 Single Ambig) &rst ixpk= 1728, nxpk= 25, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 345, 709, &end # # 24 LYS HA 24 LYS HB3 4.50 (# 1730:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1730, nxpk= 25, iat= 347, 350, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS QG 24 LYS HB3 3.50 (# 1732:25 Preassigned 2.40, 2.77 A) &rst ixpk= 1732, nxpk= 25, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 352, 353, &end # # 25 GLY HN 24 LYS HB3 5.50 (# 1733:25 Preassigned 4.13, 4.25 A) &rst ixpk= 1733, nxpk= 25, iat= 367, 350, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HG- 0 AMB 25-1:1734 4.50 (# 1734:25 Single Ambig) &rst ixpk= 1734, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 822, 823, igr2= 820,1057, &end # # 25 GLY HN 24 LYS HB2 5.50 (# 1736:25 Preassigned 4.27, 4.32 A) &rst ixpk= 1736, nxpk= 25, iat= 367, 349, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1738 24 LYS HB2 4.50 (# 1738:25 Single Ambig) &rst ixpk= 1738, nxpk= 25, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 345, 709, &end # # 44 ARG HA 24 LYS HB2 4.50 (# 1739:25 Preassigned 2.21, 2.59 A) &rst ixpk= 1739, nxpk= 25, iat= 687, 349, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS HA 24 LYS HB2 4.50 (# 1740:25 Preassigned 2.43, 2.48 A) &rst ixpk= 1740, nxpk= 25, iat= 347, 349, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS QG 24 LYS HB2 2.80 (# 1742:25 Preassigned 2.42, 2.77 A) &rst ixpk= 1742, nxpk= 25, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 352, 353, &end # # 37 GLU HN 36 MET HG+ 5.50 (# 1744:25 Preassigned 4.16, 4.65 A) &rst ixpk= 1744, nxpk= 25, iat= 580, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 570, 571, &end # # 36 MET HN 36 MET HG+ 5.50 (# 1745:25 Preassigned 2.49, 3.23 A) &rst ixpk= 1745, nxpk= 25, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 570, 571, &end # # 36 MET HA 36 MET HG+ 5.50 (# 1746:25 Preassigned 2.51, 2.86 A) &rst ixpk= 1746, nxpk= 25, iat= 565, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 570, 571, &end # # 0 AMB 25-3:1747 0 AMB 25-1:1747 4.50 (# 1747:25 Double Ambig) &rst ixpk= 1747, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 567, 517, igr2= 570, 571, 570, 571, &end # # 36 MET HB3 36 MET HG+ 4.50 (# 1748:25 Preassigned 2.44, 2.76 A) &rst ixpk= 1748, nxpk= 25, iat= 568, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 570, 571, &end # # 38 ILE QD1 36 MET HG+ 5.50 (# 1750:25 Preassigned 5.44, 7.08 A) &rst ixpk= 1750, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 608, 609, 610, igr2= 570, 571, &end # # 36 MET HA 36 MET HG- 4.50 (# 1751:25 Preassigned 2.51, 2.86 A) &rst ixpk= 1751, nxpk= 25, iat= 565, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 570, 571, &end # # 38 ILE QD1 36 MET HG- 5.50 (# 1752:25 Preassigned 5.44, 7.08 A) &rst ixpk= 1752, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 608, 609, 610, igr2= 570, 571, &end # # 37 GLU HN 36 MET HG- 5.50 (# 1753:25 Preassigned 4.16, 4.65 A) &rst ixpk= 1753, nxpk= 25, iat= 580, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 570, 571, &end # # 36 MET HN 36 MET HG- 5.50 (# 1754:25 Preassigned 2.49, 3.23 A) &rst ixpk= 1754, nxpk= 25, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 570, 571, &end # # 36 MET HB3 36 MET HG- 4.50 (# 1755:25 Preassigned 2.44, 2.76 A) &rst ixpk= 1755, nxpk= 25, iat= 568, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 570, 571, &end # # 0 AMB 25-3:1756 48 VAL HB 5.50 (# 1756:25 Single Ambig) &rst ixpk= 1756, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 729, 296, &end # # 19 GLY HN 48 VAL HB 4.50 (# 1757:25 Preassigned 2.73, 2.96 A) &rst ixpk= 1757, nxpk= 25, iat= 275, 750, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 ASP HN 48 VAL HB 4.50 (# 1758:25 Preassigned 2.41, 2.53 A) &rst ixpk= 1758, nxpk= 25, iat= 282, 750, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ALA HA 48 VAL HB 3.50 (# 1759:25 Preassigned 2.83, 3.07 A) &rst ixpk= 1759, nxpk= 25, iat= 267, 750, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL QG1 48 VAL HB 2.80 (# 1760:25 Preassigned 2.42, 2.67 A) &rst ixpk= 1760, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 752, 753, 754, &end # # 48 VAL QG2 48 VAL HB 3.50 (# 1761:25 Preassigned 2.45, 2.66 A) &rst ixpk= 1761, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 756, 757, 758, &end # # 48 VAL HN 48 VAL HB 4.50 (# 1762:25 Preassigned 2.36, 2.41 A) &rst ixpk= 1762, nxpk= 25, iat= 746, 750, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 VAL HA 51 VAL HB 4.50 (# 1764:25 Preassigned 3.03, 3.04 A) &rst ixpk= 1764, nxpk= 25, iat= 801, 803, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HB3 32 GLU HB3 5.50 (# 1765:25 Preassigned 4.11, 4.28 A) &rst ixpk= 1765, nxpk= 25, iat= 153, 475, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 18 ALA QB 48 VAL HB 5.50 (# 1766:25 Unique 5.19, 5.60 A) &rst ixpk= 1766, nxpk= 25, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 269, 270, 271, &end # # 12 TRP HB2 32 GLU HB3 5.50 (# 1767:25 Preassigned 2.65, 2.79 A) &rst ixpk= 1767, nxpk= 25, iat= 152, 475, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HN 32 GLU HB3 4.50 (# 1769:25 Preassigned 2.30, 2.32 A) &rst ixpk= 1769, nxpk= 25, iat= 470, 475, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1770 32 GLU HB3 5.50 (# 1770:25 Single Ambig) &rst ixpk= 1770, nxpk= 25, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 148, 115, &end # # 10 ASN HB2 32 GLU HB3 4.50 (# 1771:25 Preassigned 2.47, 2.51 A) &rst ixpk= 1771, nxpk= 25, iat= 119, 475, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1772 32 GLU HB3 4.50 (# 1772:25 Single Ambig) &rst ixpk= 1772, nxpk= 25, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 559, 120, 545, &end # # 32 GLU HG- 32 GLU HB3 4.50 (# 1773:25 Preassigned 2.70, 2.86 A) &rst ixpk= 1773, nxpk= 25, iat= -1, 475, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 32 GLU HA 32 GLU HB3 4.50 (# 1774:25 Preassigned 3.06, 3.06 A) &rst ixpk= 1774, nxpk= 25, iat= 472, 475, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 VAL HN 51 VAL HB 4.50 (# 1776:25 Preassigned 2.67, 2.77 A) &rst ixpk= 1776, nxpk= 25, iat= 799, 803, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 GLU HA 50 VAL HB 5.50 (# 1777:25 Preassigned 4.70, 4.88 A) &rst ixpk= 1777, nxpk= 25, iat= 786, 803, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 51 VAL QG1 51 VAL HB 2.80 (# 1778:25 Preassigned 2.39, 2.67 A) &rst ixpk= 1778, nxpk= 25, iat= -1, 803, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 805, 806, 807, &end # # 51 VAL QG2 51 VAL HB 2.80 (# 1779:25 Preassigned 2.43, 2.66 A) &rst ixpk= 1779, nxpk= 25, iat= -1, 803, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 809, 810, 811, &end # # 35 BTL HZ1 35 BTL HD+ 5.50 (# 1780:25 Preassigned 2.36, 3.49 A) &rst ixpk= 1780, nxpk= 25, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 32 GLU HN 32 GLU HB2 4.50 (# 1781:25 Preassigned 3.03, 3.06 A) &rst ixpk= 1781, nxpk= 25, iat= 470, 474, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:1782 32 GLU HB2 5.50 (# 1782:25 Single Ambig) &rst ixpk= 1782, nxpk= 25, iat= -1, 474, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 148, 115, &end # # 32 GLU HA 32 GLU HB2 4.50 (# 1783:25 Preassigned 2.41, 2.42 A) &rst ixpk= 1783, nxpk= 25, iat= 472, 474, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HB2 32 GLU HB2 5.50 (# 1784:25 Preassigned 2.35, 2.45 A) &rst ixpk= 1784, nxpk= 25, iat= 152, 474, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HB3 32 GLU HB2 5.50 (# 1785:25 Preassigned 3.85, 3.95 A) &rst ixpk= 1785, nxpk= 25, iat= 153, 474, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1786 32 GLU HB2 5.50 (# 1786:25 Single Ambig) &rst ixpk= 1786, nxpk= 25, iat= -1, 474, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 559, 545, &end # # 32 GLU HG+ 32 GLU HB2 3.50 (# 1788:25 Preassigned 2.22, 2.49 A) &rst ixpk= 1788, nxpk= 25, iat= -1, 474, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 477, 478, &end # # 32 GLU HG- 32 GLU HB2 3.50 (# 1789:25 Preassigned 2.22, 2.49 A) &rst ixpk= 1789, nxpk= 25, iat= -1, 474, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 477, 478, &end # # 35 BTL H92 0 AMB 25-1:1790 5.50 (# 1790:25 Single Ambig) &rst ixpk= 1790, nxpk= 25, iat= 536, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 523, 524, 474, &end # # 0 AMB 25-3:1792 12 TRP HB2 5.50 (# 1792:25 Single Ambig) &rst ixpk= 1792, nxpk= 25, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 436, 134, &end # # 32 GLU HN 12 TRP HB2 5.50 (# 1793:25 Preassigned 2.66, 2.72 A) &rst ixpk= 1793, nxpk= 25, iat= 470, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HB 12 TRP HB3 5.50 (# 1794:25 Preassigned 2.50, 2.84 A) &rst ixpk= 1794, nxpk= 25, iat= 436, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ALA QB 7 MET QG 5.50 (# 1795:25 Preassigned 3.66, 5.88 A) &rst ixpk= 1795, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 88, 89, &end # # 8 ALA HN 7 MET QG 5.50 (# 1796:25 Preassigned 2.32, 3.55 A) &rst ixpk= 1796, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 88, 89, &end # # 7 MET HN 7 MET QG 5.50 (# 1797:25 Preassigned 4.34, 4.70 A) &rst ixpk= 1797, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 88, 89, &end # # 7 MET HA 7 MET QG 5.50 (# 1798:25 Preassigned 2.41, 3.35 A) &rst ixpk= 1798, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 88, 89, &end # # 33 SER HB3 7 MET QG 5.50 (# 1799:25 Preassigned 3.13, 4.19 A) &rst ixpk= 1799, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 88, 89, &end # # 7 GLN HG+ 6 MET QG 4.50 (# 1800:25 Preassigned 3.81, 5.63 A) &rst ixpk= 1800, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 71, 72, igr2= 88, 89, &end # # 36 MET HB2 7 MET QG 5.50 (# 1802:25 Unique 5.48, 6.32 A) &rst ixpk= 1802, nxpk= 25, iat= 567, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 88, 89, &end # # 7 MET QE 7 MET QG 5.50 (# 1803:25 Preassigned 2.44, 3.35 A) &rst ixpk= 1803, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 92, 93, 94, igr2= 88, 89, &end # # 7 MET HB+ 7 MET QG 4.50 (# 1804:25 Preassigned 2.37, 2.58 A) &rst ixpk= 1804, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 85, 86, igr2= 88, 89, &end # # 7 MET HB- 7 MET QG 4.50 (# 1805:25 Preassigned 2.37, 2.58 A) &rst ixpk= 1805, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 85, 86, igr2= 88, 89, &end # # 38 ILE QD1 7 MET QG 5.50 (# 1806:25 Preassigned 2.30, 3.41 A) &rst ixpk= 1806, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 608, 609, 610, igr2= 88, 89, &end # # 0 AMB 25-3:1807 7 MET QG 4.50 (# 1807:25 Single Ambig) &rst ixpk= 1807, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 88, 89, &end # # 35 BTL HB3 35 BTL HD- 4.50 (# 1808:25 Preassigned 2.41, 2.84 A) &rst ixpk= 1808, nxpk= 25, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 523, 524, &end # # 35 BTL HA 35 BTL HD+ 5.50 (# 1809:25 Preassigned 2.29, 4.27 A) &rst ixpk= 1809, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 35 BTL HE- 35 BTL HD+ 4.50 (# 1810:25 Preassigned 2.37, 2.62 A) &rst ixpk= 1810, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 526, 527, igr2= 523, 524, &end # # 35 BTL HE+ 35 BTL HD+ 4.50 (# 1811:25 Preassigned 2.37, 2.62 A) &rst ixpk= 1811, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 526, 527, igr2= 523, 524, &end # # 35 BTL HB2 35 BTL HD+ 4.50 (# 1812:25 Preassigned 2.30, 3.06 A) &rst ixpk= 1812, nxpk= 25, iat= 517, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 523, 524, &end # # 35 BTL HG+ 35 BTL HD+ 2.80 (# 1813:25 Preassigned 2.36, 2.74 A) &rst ixpk= 1813, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 520, 521, igr2= 523, 524, &end # # 0 AMB 25-3:1814 0 AMB 25-1:1814 3.50 (# 1814:25 Double Ambig) &rst ixpk= 1814, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 520, 521, 540, igr2= 523, 524, 523, 524, &end # # 35 BTL H82 35 BTL HD+ 5.50 (# 1815:25 Preassigned 2.75, 4.86 A) &rst ixpk= 1815, nxpk= 25, iat= 539, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 35 BTL HZ1 35 BTL HD- 5.50 (# 1816:25 Preassigned 2.36, 3.49 A) &rst ixpk= 1816, nxpk= 25, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 0 AMB 25-3:1817 35 BTL HD- 2.80 (# 1817:25 Single Ambig) &rst ixpk= 1817, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 520, 521, 540, igr2= 523, 524, &end # # 35 BTL HE- 35 BTL HD- 4.50 (# 1818:25 Preassigned 2.37, 2.62 A) &rst ixpk= 1818, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 526, 527, igr2= 523, 524, &end # # 35 BTL HE+ 35 BTL HD- 4.50 (# 1819:25 Preassigned 2.37, 2.62 A) &rst ixpk= 1819, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 526, 527, igr2= 523, 524, &end # # 35 BTL HB2 35 BTL HD- 4.50 (# 1820:25 Preassigned 2.30, 3.06 A) &rst ixpk= 1820, nxpk= 25, iat= 517, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 523, 524, &end # # 35 BTL HG+ 35 BTL HD- 2.80 (# 1821:25 Preassigned 2.36, 2.74 A) &rst ixpk= 1821, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 520, 521, igr2= 523, 524, &end # # 35 BTL H82 35 BTL HD- 5.50 (# 1822:25 Preassigned 2.75, 4.86 A) &rst ixpk= 1822, nxpk= 25, iat= 539, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 35 BTL HA 35 BTL HD- 5.50 (# 1823:25 Preassigned 2.29, 4.27 A) &rst ixpk= 1823, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 35 BTL HB3 35 BTL HD+ 4.50 (# 1824:25 Preassigned 2.41, 2.84 A) &rst ixpk= 1824, nxpk= 25, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 523, 524, &end # # 35 BTL H92 35 BTL HD- 5.50 (# 1825:25 Preassigned 4.32, 5.67 A) &rst ixpk= 1825, nxpk= 25, iat= 536, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 523, 524, &end # # 13 LYS HN 12 TRP HB2 5.50 (# 1826:25 Preassigned 3.87, 4.00 A) &rst ixpk= 1826, nxpk= 25, iat= 172, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HN 12 TRP HB2 4.50 (# 1827:25 Preassigned 2.30, 2.36 A) &rst ixpk= 1827, nxpk= 25, iat= 148, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HE3 12 TRP HB2 5.50 (# 1828:25 Preassigned 2.93, 3.01 A) &rst ixpk= 1828, nxpk= 25, iat= 167, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HD1 12 TRP HB2 5.50 (# 1829:25 Preassigned 3.59, 3.62 A) &rst ixpk= 1829, nxpk= 25, iat= 156, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HA 12 TRP HB2 4.50 (# 1830:25 Preassigned 2.37, 2.39 A) &rst ixpk= 1830, nxpk= 25, iat= 150, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLU HB3 12 TRP HB2 5.50 (# 1832:25 Preassigned 2.65, 2.79 A) &rst ixpk= 1832, nxpk= 25, iat= 475, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE QG2 12 TRP HB2 5.50 (# 1833:25 Preassigned 3.40, 5.00 A) &rst ixpk= 1833, nxpk= 25, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 32 GLU HB2 12 TRP HB2 5.50 (# 1834:25 Preassigned 2.35, 2.45 A) &rst ixpk= 1834, nxpk= 25, iat= 474, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HN 12 TRP HB3 4.50 (# 1836:25 Preassigned 2.40, 2.50 A) &rst ixpk= 1836, nxpk= 25, iat= 148, 153, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 LYS HN 12 TRP HB3 4.50 (# 1837:25 Preassigned 2.49, 2.62 A) &rst ixpk= 1837, nxpk= 25, iat= 172, 153, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HE3 12 TRP HB3 5.50 (# 1838:25 Preassigned 2.77, 2.85 A) &rst ixpk= 1838, nxpk= 25, iat= 167, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HD1 12 TRP HB3 5.50 (# 1839:25 Preassigned 3.62, 3.71 A) &rst ixpk= 1839, nxpk= 25, iat= 156, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HA 12 TRP HB3 4.50 (# 1840:25 Preassigned 3.02, 3.03 A) &rst ixpk= 1840, nxpk= 25, iat= 150, 153, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLU HB2 12 TRP HB3 5.50 (# 1842:25 Preassigned 3.85, 3.95 A) &rst ixpk= 1842, nxpk= 25, iat= 474, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE QG2 12 TRP HB3 5.50 (# 1843:25 Preassigned 2.45, 3.73 A) &rst ixpk= 1843, nxpk= 25, iat= -1, 153, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 30 ILE HB 12 TRP HB3 5.50 (# 1844:25 Preassigned 2.50, 2.84 A) &rst ixpk= 1844, nxpk= 25, iat= 436, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL HB 26 GLN HB2 7.00 (# 1845:25 Preassigned 5.55, 5.59 A) &rst ixpk= 1845, nxpk= 25, iat= 651, 378, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 25-3:1846 26 GLN HB2 3.50 (# 1846:25 Single Ambig) &rst ixpk= 1846, nxpk= 25, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 374, 330, &end # # 26 GLN HA 26 GLN HB2 4.50 (# 1847:25 Preassigned 2.51, 2.57 A) &rst ixpk= 1847, nxpk= 25, iat= 376, 378, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 GLU HB3 26 GLN HB2 5.50 (# 1849:25 Preassigned 2.57, 2.88 A) &rst ixpk= 1849, nxpk= 25, iat= 335, 378, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 GLN HN 73 GLN HB- 5.50 (# 1851:25 Preassigned 2.33, 3.40 A) &rst ixpk= 1851, nxpk= 25, iat=1137, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1141,1142, &end # # 15 HID HD2 27 GLU HB2 5.50 (# 1852:25 Preassigned 5.60, 5.68 A) &rst ixpk= 1852, nxpk= 25, iat= 223, 395, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL QG1 27 GLU HB2 5.50 (# 1854:25 Unique 3.05, 4.09 A) &rst ixpk= 1854, nxpk= 25, iat= -1, 395, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 653, 654, 655, &end # # 27 GLU HA 27 GLU HB2 4.50 (# 1855:25 Preassigned 2.46, 2.47 A) &rst ixpk= 1855, nxpk= 25, iat= 393, 395, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 GLU HG+ 27 GLU HB2 2.80 (# 1856:25 Preassigned 2.50, 2.78 A) &rst ixpk= 1856, nxpk= 25, iat= -1, 395, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 398, 399, &end # # 28 VAL HN 27 GLU HB2 5.50 (# 1857:25 Preassigned 4.31, 4.35 A) &rst ixpk= 1857, nxpk= 25, iat= 406, 395, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HN 27 GLU HB2 4.50 (# 1858:25 Preassigned 2.46, 2.48 A) &rst ixpk= 1858, nxpk= 25, iat= 391, 395, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 GLN HE21 26 GLN HB2 5.50 (# 1859:25 Preassigned 4.45, 4.83 A) &rst ixpk= 1859, nxpk= 25, iat= 386, 378, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HN 27 GLU HB3 4.50 (# 1860:25 Preassigned 2.42, 2.45 A) &rst ixpk= 1860, nxpk= 25, iat= 391, 396, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 VAL HN 27 GLU HB3 5.50 (# 1861:25 Preassigned 4.22, 4.29 A) &rst ixpk= 1861, nxpk= 25, iat= 406, 396, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HG+ 27 GLU HB3 4.50 (# 1862:25 Preassigned 2.46, 2.76 A) &rst ixpk= 1862, nxpk= 25, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 27 GLU HA 27 GLU HB3 4.50 (# 1863:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1863, nxpk= 25, iat= 393, 396, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 GLN HA 73 GLN HB+ 5.50 (# 1864:25 Preassigned 2.37, 2.70 A) &rst ixpk= 1864, nxpk= 25, iat=1139, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1141,1142, &end # # 0 AMB 25-3:1865 27 GLU HB3 5.50 (# 1865:25 Single Ambig) &rst ixpk= 1865, nxpk= 25, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 621, 622, 651, &end # # 15 HID HD2 27 GLU HB3 5.50 (# 1866:25 Preassigned 4.82, 4.88 A) &rst ixpk= 1866, nxpk= 25, iat= 223, 396, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 GLN QG 73 GLN HB+ 2.80 (# 1867:25 Preassigned 2.34, 2.74 A) &rst ixpk= 1867, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1=1144,1145, igr2=1141,1142, &end # # 22 ILE QG2 26 GLN HB3 5.50 (# 1869:25 Preassigned 4.17, 4.95 A) &rst ixpk= 1869, nxpk= 25, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 317, 318, 319, &end # # 26 GLN HN 26 GLN HB3 3.50 (# 1870:25 Preassigned 2.44, 2.52 A) &rst ixpk= 1870, nxpk= 25, iat= 374, 379, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 GLN HA 26 GLN HB3 4.50 (# 1871:25 Preassigned 3.04, 3.05 A) &rst ixpk= 1871, nxpk= 25, iat= 376, 379, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 GLU HB3 26 GLN HB3 5.50 (# 1873:25 Preassigned 3.91, 4.19 A) &rst ixpk= 1873, nxpk= 25, iat= 335, 379, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL QG2 26 GLN HB3 5.50 (# 1874:25 Preassigned 5.27, 6.16 A) &rst ixpk= 1874, nxpk= 25, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 416, 417, 418, &end # # 26 GLN HG+ 26 GLN HB3 3.50 (# 1875:25 Preassigned 2.47, 2.85 A) &rst ixpk= 1875, nxpk= 25, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 381, 382, &end # # 42 ALA QB 26 GLN HB3 5.50 (# 1876:25 Preassigned 2.94, 3.61 A) &rst ixpk= 1876, nxpk= 25, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 667, 668, 669, &end # # 37 GLU HA 37 GLU QB 3.50 (# 1878:25 Preassigned 2.37, 2.57 A) &rst ixpk= 1878, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 584, 585, &end # # 37 GLU HG- 37 GLU QB 2.80 (# 1879:25 Preassigned 2.26, 2.73 A) &rst ixpk= 1879, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 587, 588, igr2= 584, 585, &end # # 38 ILE HN 37 GLU QB 5.50 (# 1880:25 Preassigned 3.10, 3.86 A) &rst ixpk= 1880, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 584, 585, &end # # 37 GLU HN 37 GLU QB 3.50 (# 1881:25 Preassigned 2.28, 3.27 A) &rst ixpk= 1881, nxpk= 25, iat= 580, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 584, 585, &end # # 37 GLU HG+ 37 GLU QB 2.80 (# 1882:25 Preassigned 2.26, 2.73 A) &rst ixpk= 1882, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 587, 588, igr2= 584, 585, &end # # 30 ILE QG2 37 GLU QB 4.50 (# 1883:25 Preassigned 3.77, 5.15 A) &rst ixpk= 1883, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 438, 439, 440, igr2= 584, 585, &end # # 0 AMB 25-3:1886 24 LYS QD 5.50 (# 1886:25 Single Ambig) &rst ixpk= 1886, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 709, 345, igr2= 355, 356, &end # # 24 LYS HA 24 LYS QD 5.50 (# 1887:25 Preassigned 4.11, 4.59 A) &rst ixpk= 1887, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 355, 356, &end # # 24 LYS QE 24 LYS QD 2.80 (# 1888:25 Preassigned 2.27, 2.68 A) &rst ixpk= 1888, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 358, 359, igr2= 355, 356, &end # # 24 LYS QG 24 LYS QD 2.80 (# 1889:25 Preassigned 2.33, 2.72 A) &rst ixpk= 1889, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 352, 353, igr2= 355, 356, &end # # 34 MET HA 34 MET QB 3.50 (# 1890:25 Preassigned 2.38, 2.73 A) &rst ixpk= 1890, nxpk= 25, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 500, 501, &end # # 34 MET HG+ 34 MET QB 3.50 (# 1891:25 Preassigned 2.31, 2.60 A) &rst ixpk= 1891, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 503, 504, igr2= 500, 501, &end # # 34 MET HG- 34 MET QB 3.50 (# 1892:25 Preassigned 2.31, 2.60 A) &rst ixpk= 1892, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 503, 504, igr2= 500, 501, &end # # 34 MET HN 34 MET QB 5.50 (# 1893:25 Preassigned 3.50, 3.82 A) &rst ixpk= 1893, nxpk= 25, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 500, 501, &end # # 36 MET HN 34 MET QB 5.50 (# 1894:25 Preassigned 4.18, 4.86 A) &rst ixpk= 1894, nxpk= 25, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 500, 501, &end # # 35 BTL HN 0 AMB 25-1:1895 5.50 (# 1895:25 Single Ambig) &rst ixpk= 1895, nxpk= 25, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 517, 500, 501, &end # # 36 MET HN 35 BTL HB2 5.50 (# 1896:25 Preassigned 3.97, 4.15 A) &rst ixpk= 1896, nxpk= 25, iat= 563, 517, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HD- 35 BTL HB2 4.50 (# 1897:25 Preassigned 2.30, 3.06 A) &rst ixpk= 1897, nxpk= 25, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 523, 524, &end # # 35 BTL HG+ 35 BTL HB2 4.50 (# 1898:25 Preassigned 2.38, 2.73 A) &rst ixpk= 1898, nxpk= 25, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 35 BTL HA 35 BTL HB2 4.50 (# 1899:25 Preassigned 2.58, 2.97 A) &rst ixpk= 1899, nxpk= 25, iat= 515, 517, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL HG- 35 BTL HB2 4.50 (# 1901:25 Preassigned 2.38, 2.73 A) &rst ixpk= 1901, nxpk= 25, iat= -1, 517, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 22 ILE HN 21 GLN QB 5.50 (# 1903:25 Preassigned 4.06, 4.20 A) &rst ixpk= 1903, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 298, 299, &end # # 21 GLN HG+ 21 GLN QB 2.80 (# 1904:25 Preassigned 2.28, 2.62 A) &rst ixpk= 1904, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 301, 302, igr2= 298, 299, &end # # 47 ILE HG1+ 21 GLN QB 5.50 (# 1905:25 Preassigned 2.89, 5.21 A) &rst ixpk= 1905, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 737, 738, igr2= 298, 299, &end # # 21 GLN HN 21 GLN QB 3.50 (# 1906:25 Preassigned 2.30, 2.63 A) &rst ixpk= 1906, nxpk= 25, iat= 294, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 298, 299, &end # # 21 GLN HA 21 GLN QB 2.80 (# 1907:25 Preassigned 2.43, 2.77 A) &rst ixpk= 1907, nxpk= 25, iat= 296, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 298, 299, &end # # 21 ASP HA 20 GLN QB 5.50 (# 1908:25 Preassigned 4.08, 4.56 A) &rst ixpk= 1908, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 298, 299, &end # # 35 BTL HA 35 BTL HB3 3.50 (# 1910:25 Preassigned 2.37, 2.49 A) &rst ixpk= 1910, nxpk= 25, iat= 515, 518, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:1911 35 BTL HB3 4.50 (# 1911:25 Single Ambig) &rst ixpk= 1911, nxpk= 25, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 520, 521, 540, &end # # 35 BTL HD+ 35 BTL HB3 4.50 (# 1913:25 Preassigned 2.41, 2.84 A) &rst ixpk= 1913, nxpk= 25, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 523, 524, &end # # 35 BTL HG+ 35 BTL HB3 4.50 (# 1914:25 Preassigned 2.36, 2.77 A) &rst ixpk= 1914, nxpk= 25, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 35 BTL H82 35 BTL HB3 5.50 (# 1915:25 Preassigned 4.38, 4.82 A) &rst ixpk= 1915, nxpk= 25, iat= 539, 518, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HA 49 LYS HD- 5.50 (# 1916:25 Preassigned 4.35, 4.63 A) &rst ixpk= 1916, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 772, 773, &end # # 69 SER QB 49 LYS HD- 5.50 (# 1917:25 Preassigned 4.07, 6.41 A) &rst ixpk= 1917, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1091,1092, igr2= 772, 773, &end # # 0 AMB 25-3:1918 0 AMB 25-1:1918 4.50 (# 1918:25 Double Ambig) &rst ixpk= 1918, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1089, 687, igr2= 772, 773, 355, 356, &end # # 67 GLU HA 49 LYS HD- 5.50 (# 1919:25 Preassigned 5.09, 6.19 A) &rst ixpk= 1919, nxpk= 25, iat=1055, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 772, 773, &end # # 49 LYS HA 49 LYS HD+ 5.50 (# 1920:25 Preassigned 4.35, 4.63 A) &rst ixpk= 1920, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 772, 773, &end # # 49 LYS QE 49 LYS HD+ 4.50 (# 1921:25 Preassigned 2.34, 2.69 A) &rst ixpk= 1921, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 775, 776, igr2= 772, 773, &end # # 50 GLU HB3 49 LYS HD+ 5.50 (# 1922:25 Preassigned 4.25, 5.39 A) &rst ixpk= 1922, nxpk= 25, iat= 789, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 772, 773, &end # # 49 LYS HG+ 49 LYS HD+ 2.80 (# 1923:25 Preassigned 2.24, 2.70 A) &rst ixpk= 1923, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 769, 770, igr2= 772, 773, &end # # 49 LYS HG- 49 LYS HD+ 3.50 (# 1924:25 Preassigned 2.24, 2.70 A) &rst ixpk= 1924, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 769, 770, igr2= 772, 773, &end # # 69 SER HA 49 LYS HD+ 5.50 (# 1925:25 Preassigned 2.43, 4.56 A) &rst ixpk= 1925, nxpk= 25, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 772, 773, &end # # 6 GLN HN 6 GLN HB2 5.50 (# 1927:25 Preassigned 3.74, 3.78 A) &rst ixpk= 1927, nxpk= 25, iat= 64, 68, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HA 6 GLN HB2 4.50 (# 1928:25 Preassigned 2.37, 2.39 A) &rst ixpk= 1928, nxpk= 25, iat= 66, 68, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 GLN HG+ 6 GLN HB2 2.80 (# 1929:25 Preassigned 2.40, 2.54 A) &rst ixpk= 1929, nxpk= 25, iat= -1, 68, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 71, 72, &end # # 6 ILE HA 5 GLN HB2 5.50 (# 1930:25 Preassigned 5.41, 5.45 A) &rst ixpk= 1930, nxpk= 25, iat= 47, 68, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE QD1 21 GLN QB 4.50 (# 1931:25 Preassigned 2.50, 4.71 A) &rst ixpk= 1931, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 740, 741, 742, igr2= 298, 299, &end # # 22 ILE HN 21 GLN QB 5.50 (# 1932:25 Preassigned 4.06, 4.20 A) &rst ixpk= 1932, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 298, 299, &end # # 6 GLN HN 6 GLN HB3 4.50 (# 1933:25 Preassigned 2.91, 2.98 A) &rst ixpk= 1933, nxpk= 25, iat= 64, 69, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 GLN HA 6 GLN HB3 4.50 (# 1934:25 Preassigned 2.46, 2.49 A) &rst ixpk= 1934, nxpk= 25, iat= 66, 69, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 ILE HA 5 GLN HB3 5.50 (# 1935:25 Preassigned 3.97, 4.03 A) &rst ixpk= 1935, nxpk= 25, iat= 47, 69, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HG+ 6 GLN HB3 3.50 (# 1936:25 Preassigned 2.45, 2.79 A) &rst ixpk= 1936, nxpk= 25, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 71, 72, &end # # 7 MET HN 6 GLN HB3 5.50 (# 1938:25 Preassigned 4.40, 4.46 A) &rst ixpk= 1938, nxpk= 25, iat= 81, 69, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 GLU HN 61 GLU HB2 4.50 (# 1939:25 Preassigned 2.35, 2.43 A) &rst ixpk= 1939, nxpk= 25, iat= 965, 969, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 ASN HA 60 GLU HB3 5.50 (# 1940:25 Preassigned 4.93, 4.99 A) &rst ixpk= 1940, nxpk= 25, iat= 953, 970, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1941 61 GLU HB3 5.50 (# 1941:25 Single Ambig) &rst ixpk= 1941, nxpk= 25, iat= -1, 970, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 98, 987, &end # # 13 LYS HA 55 GLU QB 4.50 (# 1942:25 Unique 2.09, 3.71 A) &rst ixpk= 1942, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 885, 886, &end # # 6 GLN HA 61 GLU HB3 5.50 (# 1943:25 Preassigned 4.98, 5.16 A) &rst ixpk= 1943, nxpk= 25, iat= 66, 970, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1944 0 AMB 25-1:1944 4.50 (# 1944:25 Double Ambig) &rst ixpk= 1944, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 526, 527, 967, igr2= 518, 970, &end # # 56 GLY HN 55 GLU QB 5.50 (# 1945:25 Preassigned 2.76, 3.85 A) &rst ixpk= 1945, nxpk= 25, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 885, 886, &end # # 62 GLY HN 61 GLU HB3 5.50 (# 1946:25 Preassigned 4.34, 4.38 A) &rst ixpk= 1946, nxpk= 25, iat= 980, 970, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:1947 0 AMB 25-1:1947 2.80 (# 1947:25 Double Ambig) &rst ixpk= 1947, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 965, 881, igr2= 970, 885, 886, &end # # 55 GLU HG+ 55 GLU QB 3.50 (# 1948:25 Preassigned 2.25, 2.65 A) &rst ixpk= 1948, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 888, 889, igr2= 885, 886, &end # # 55 GLU HG- 55 GLU QB 2.80 (# 1949:25 Preassigned 2.25, 2.65 A) &rst ixpk= 1949, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 888, 889, igr2= 885, 886, &end # # 14 VAL HN 55 GLU QB 5.50 (# 1951:25 Unique 2.52, 4.72 A) &rst ixpk= 1951, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 885, 886, &end # # 55 GLU HA 55 GLU QB 3.50 (# 1952:25 Preassigned 2.32, 2.72 A) &rst ixpk= 1952, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 885, 886, &end # # 14 VAL QG2 55 GLU QB 5.50 (# 1953:25 Preassigned 2.28, 5.54 A) &rst ixpk= 1953, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 204, 205, 206, igr2= 885, 886, &end # # 7 MET HA 61 GLU HB2 5.50 (# 1954:25 Preassigned 2.57, 2.79 A) &rst ixpk= 1954, nxpk= 25, iat= 83, 969, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HA 61 GLU HB2 5.50 (# 1955:25 Preassigned 4.07, 4.30 A) &rst ixpk= 1955, nxpk= 25, iat= 66, 969, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 GLY HN 61 GLU HB2 5.50 (# 1956:25 Preassigned 4.39, 4.44 A) &rst ixpk= 1956, nxpk= 25, iat= 980, 969, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ALA HN 61 GLU HB2 5.50 (# 1957:25 Preassigned 3.74, 3.85 A) &rst ixpk= 1957, nxpk= 25, iat= 98, 969, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HA 21 GLN QB 5.50 (# 1958:25 Preassigned 4.66, 5.25 A) &rst ixpk= 1958, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 298, 299, &end # # 61 GLU HA 61 GLU HB2 4.50 (# 1959:25 Preassigned 2.44, 2.49 A) &rst ixpk= 1959, nxpk= 25, iat= 967, 969, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 GLU HG- 61 GLU HB2 2.80 (# 1960:25 Preassigned 2.30, 2.73 A) &rst ixpk= 1960, nxpk= 25, iat= -1, 969, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 972, 973, &end # # 61 ASN HA 60 GLU HB2 5.50 (# 1961:25 Preassigned 4.56, 4.60 A) &rst ixpk= 1961, nxpk= 25, iat= 953, 969, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE QG2 21 GLN QB 5.50 (# 1962:25 Preassigned 3.90, 6.20 A) &rst ixpk= 1962, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 733, 734, 735, igr2= 298, 299, &end # # 54 LYS HN 54 LYS QD 5.50 (# 1963:25 Preassigned 2.21, 4.54 A) &rst ixpk= 1963, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 869, 870, &end # # 0 AMB 25-3:1964 0 AMB 25-1:1964 5.50 (# 1964:25 Double Ambig) &rst ixpk= 1964, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 881,1053, igr2= 869, 870, 772, 773, &end # # 0 AMB 25-3:1965 0 AMB 25-1:1965 2.80 (# 1965:25 Double Ambig) &rst ixpk= 1965, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 767, 866, 867, 250, 251, igr2= 772, 773, 869, 870, 253, 254, &end # # 17 LYS HN 17 LYS QD 5.50 (# 1966:25 Preassigned 4.74, 5.36 A) &rst ixpk= 1966, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 253, 254, &end # # 0 AMB 25-3:1967 0 AMB 25-1:1967 5.50 (# 1967:25 Double Ambig) &rst ixpk= 1967, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 861, 245, 284, igr2= 869, 870, 253, 254, &end # # 0 AMB 25-3:1968 0 AMB 25-1:1968 2.80 (# 1968:25 Double Ambig) &rst ixpk= 1968, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 872, 873, 256, 257, igr2= 869, 870, 253, 254, &end # # 17 LYS QB 17 LYS QD 2.80 (# 1969:25 Preassigned 2.37, 3.26 A) &rst ixpk= 1969, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 247, 248, igr2= 253, 254, &end # # 0 AMB 25-3:1970 0 AMB 25-1:1970 2.80 (# 1970:25 Double Ambig) &rst ixpk= 1970, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, igr1= 769, 770, 866, 867, igr2= 772, 773, 869, 870, &end # # 53 LYS HB2 53 LYS HD- 5.50 (# 1971:25 Preassigned 3.62, 3.74 A) &rst ixpk= 1971, nxpk= 25, iat= 841, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 847, 848, &end # # 53 LYS HA 53 LYS HD- 3.50 (# 1972:25 Preassigned 2.22, 2.79 A) &rst ixpk= 1972, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 847, 848, &end # # 53 LYS QE 53 LYS HD- 4.50 (# 1974:25 Preassigned 2.39, 2.76 A) &rst ixpk= 1974, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 850, 851, igr2= 847, 848, &end # # 53 LYS HG+ 53 LYS HD- 4.50 (# 1975:25 Preassigned 2.42, 2.77 A) &rst ixpk= 1975, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 844, 845, igr2= 847, 848, &end # # 54 LYS HN 53 LYS HD+ 5.50 (# 1976:25 Preassigned 3.86, 4.02 A) &rst ixpk= 1976, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 847, 848, &end # # 53 LYS QE 53 LYS HD+ 4.50 (# 1977:25 Preassigned 2.39, 2.76 A) &rst ixpk= 1977, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 850, 851, igr2= 847, 848, &end # # 53 LYS HG- 53 LYS HD+ 4.50 (# 1979:25 Preassigned 2.42, 2.77 A) &rst ixpk= 1979, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 844, 845, igr2= 847, 848, &end # # 59 VAL QG1 53 LYS HD+ 4.50 (# 1980:25 Preassigned 2.51, 3.78 A) &rst ixpk= 1980, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 941, 942, 943, igr2= 847, 848, &end # # 53 LYS HA 53 LYS HD+ 5.50 (# 1981:25 Preassigned 2.22, 2.79 A) &rst ixpk= 1981, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 847, 848, &end # # 57 ASP HB2 53 LYS HD+ 5.50 (# 1982:25 Preassigned 3.60, 4.46 A) &rst ixpk= 1982, nxpk= 25, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 847, 848, &end # # 54 LYS HN 53 LYS HD- 5.50 (# 1983:25 Preassigned 3.86, 4.02 A) &rst ixpk= 1983, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 847, 848, &end # # 53 LYS HG- 53 LYS HD- 5.50 (# 1984:25 Preassigned 2.42, 2.77 A) &rst ixpk= 1984, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 844, 845, igr2= 847, 848, &end # # 14 VAL HN 13 LYS HD+ 5.50 (# 1985:25 Preassigned 4.51, 5.26 A) &rst ixpk= 1985, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 15 HID HE1 13 LYS HD+ 5.50 (# 1986:25 Preassigned 2.38, 3.35 A) &rst ixpk= 1986, nxpk= 25, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 13 LYS HA 13 LYS HD+ 4.50 (# 1987:25 Preassigned 4.24, 4.50 A) &rst ixpk= 1987, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 182, 183, &end # # 13 LYS HE- 13 LYS HD+ 5.50 (# 1988:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1988, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, igr2= 182, 183, &end # # 0 AMB 25-3:1989 0 AMB 25-1:1989 5.50 (# 1989:25 Double Ambig) &rst ixpk= 1989, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 176, 445, 446, 447, igr2= 182, 183, 182, 183, &end # # 13 LYS HE+ 13 LYS HD+ 5.50 (# 1990:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1990, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, igr2= 182, 183, &end # # 13 LYS HG- 13 LYS HD+ 5.50 (# 1992:25 Preassigned 2.39, 2.60 A) &rst ixpk= 1992, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 179, 180, igr2= 182, 183, &end # # 13 LYS HG+ 13 LYS HD+ 5.50 (# 1993:25 Preassigned 2.39, 2.60 A) &rst ixpk= 1993, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 179, 180, igr2= 182, 183, &end # # 13 LYS HN 13 LYS HD+ 5.50 (# 1994:25 Preassigned 4.14, 5.75 A) &rst ixpk= 1994, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 13 LYS HG+ 13 LYS HD- 5.50 (# 1995:25 Preassigned 2.39, 2.60 A) &rst ixpk= 1995, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 179, 180, igr2= 182, 183, &end # # 13 LYS HE- 13 LYS HD- 5.50 (# 1996:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1996, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, igr2= 182, 183, &end # # 13 LYS HE+ 13 LYS HD- 5.50 (# 1997:25 Preassigned 2.44, 2.77 A) &rst ixpk= 1997, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, igr2= 182, 183, &end # # 0 AMB 25-3:2000 13 LYS HD- 4.50 (# 2000:25 Single Ambig) &rst ixpk= 2000, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 176, 445, 446, 447, igr2= 182, 183, &end # # 15 HID HE1 13 LYS HD- 5.50 (# 2001:25 Preassigned 2.38, 3.35 A) &rst ixpk= 2001, nxpk= 25, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 13 LYS HA 13 LYS HD- 5.50 (# 2002:25 Preassigned 4.24, 4.50 A) &rst ixpk= 2002, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 13 LYS HG- 13 LYS HD- 4.50 (# 2003:25 Preassigned 2.39, 2.60 A) &rst ixpk= 2003, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 179, 180, igr2= 182, 183, &end # # 39 PRO HD- 39 PRO HG- 4.50 (# 2006:25 Preassigned 2.29, 2.60 A) &rst ixpk= 2006, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 615, 616, igr2= 618, 619, &end # # 39 PRO HB+ 39 PRO HG- 4.50 (# 2007:25 Preassigned 2.37, 2.63 A) &rst ixpk= 2007, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 621, 622, igr2= 618, 619, &end # # 27 GLU HG+ 39 PRO HG- 5.50 (# 2008:25 Preassigned 5.74, 6.78 A) &rst ixpk= 2008, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 398, 399, igr2= 618, 619, &end # # 39 PRO HB- 39 PRO HG- 3.50 (# 2010:25 Preassigned 2.37, 2.63 A) &rst ixpk= 2010, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 621, 622, igr2= 618, 619, &end # # 41 VAL QG2 39 PRO HG- 5.50 (# 2011:25 Preassigned 5.11, 6.82 A) &rst ixpk= 2011, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 657, 658, 659, igr2= 618, 619, &end # # 39 PRO HD+ 39 PRO HG- 4.50 (# 2012:25 Preassigned 2.29, 2.60 A) &rst ixpk= 2012, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 615, 616, igr2= 618, 619, &end # # 39 ILE HB 38 PRO HG+ 7.00 (# 2013:25 Preassigned 5.84, 6.32 A) &rst ixpk= 2013, nxpk= 25, iat= 599, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 618, 619, &end # # 39 ILE HB 38 PRO HG- 7.00 (# 2015:25 Unique 5.84, 6.32 A) &rst ixpk= 2015, nxpk= 25, iat= 599, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 618, 619, &end # # 0 AMB 25-3:2016 0 AMB 25-1:2016 5.50 (# 2016:25 Double Ambig) &rst ixpk= 2016, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 628, 647, igr2= 618, 619, 618, 619, &end # # 41 VAL QG2 39 PRO HG+ 5.50 (# 2017:25 Preassigned 5.11, 6.82 A) &rst ixpk= 2017, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 657, 658, 659, igr2= 618, 619, &end # # 39 PRO HD+ 39 PRO HG+ 4.50 (# 2018:25 Preassigned 2.29, 2.60 A) &rst ixpk= 2018, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 615, 616, igr2= 618, 619, &end # # 39 PRO HD- 39 PRO HG+ 4.50 (# 2019:25 Preassigned 2.29, 2.60 A) &rst ixpk= 2019, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 615, 616, igr2= 618, 619, &end # # 39 PRO HB+ 39 PRO HG+ 4.50 (# 2020:25 Preassigned 2.37, 2.63 A) &rst ixpk= 2020, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 621, 622, igr2= 618, 619, &end # # 27 GLU HG+ 39 PRO HG+ 5.50 (# 2021:25 Preassigned 5.74, 6.78 A) &rst ixpk= 2021, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 398, 399, igr2= 618, 619, &end # # 39 PRO HB- 39 PRO HG+ 2.80 (# 2023:25 Preassigned 2.37, 2.63 A) &rst ixpk= 2023, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 621, 622, igr2= 618, 619, &end # # 0 AMB 25-3:2024 0 AMB 25-1:2024 5.50 (# 2024:25 Double Ambig) &rst ixpk= 2024, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 438, 439, 440, 442, 443, igr2= 618, 619, 618, 619, &end # # 5 ILE QG2 5 ILE HG1- 4.50 (# 2026:25 Preassigned 2.25, 3.50 A) &rst ixpk= 2026, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 51, 52, 53, igr2= 55, 56, &end # # 47 ILE HB 47 ILE HG1- 3.50 (# 2027:25 Preassigned 2.34, 2.60 A) &rst ixpk= 2027, nxpk= 25, iat= 731, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 737, 738, &end # # 0 AMB 25-3:2028 5 ILE HG1- 3.50 (# 2028:25 Single Ambig) &rst ixpk= 2028, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1024,1025,1026,1028,1029,1030, 58, 59, 60, igr2= 55, 56, &end # # 47 ILE HN 47 ILE HG1- 5.50 (# 2029:25 Preassigned 2.51, 3.41 A) &rst ixpk= 2029, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 737, 738, &end # # 0 AMB 25-3:2030 47 ILE HG1- 4.50 (# 2030:25 Single Ambig) &rst ixpk= 2030, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 296, 729, igr2= 737, 738, &end # # 47 GLY HA- 46 ILE HG1- 5.50 (# 2031:25 Preassigned 3.69, 5.01 A) &rst ixpk= 2031, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 722, 723, igr2= 737, 738, &end # # 47 ILE QD1 47 ILE HG1- 3.50 (# 2033:25 Preassigned 2.37, 2.66 A) &rst ixpk= 2033, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 740, 741, 742, igr2= 737, 738, &end # # 47 ILE QG2 47 ILE HG1- 4.50 (# 2034:25 Preassigned 2.38, 3.56 A) &rst ixpk= 2034, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 733, 734, 735, igr2= 737, 738, &end # # 5 ILE HN 5 ILE HG1- 4.50 (# 2035:25 Unique 2.07, 2.97 A) &rst ixpk= 2035, nxpk= 25, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 55, 56, &end # # 5 SER HA 4 ILE HG1+ 5.50 (# 2036:25 Preassigned 3.40, 4.40 A) &rst ixpk= 2036, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 55, 56, &end # # 5 ILE HA 5 ILE HG1- 5.50 (# 2037:25 Preassigned 2.35, 3.44 A) &rst ixpk= 2037, nxpk= 25, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 55, 56, &end # # 21 GLN HG- 47 ILE HG1+ 5.50 (# 2038:25 Preassigned 2.91, 5.53 A) &rst ixpk= 2038, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 301, 302, igr2= 737, 738, &end # # 5 ILE HB 5 ILE HG1+ 4.50 (# 2039:25 Preassigned 2.35, 2.46 A) &rst ixpk= 2039, nxpk= 25, iat= 49, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 55, 56, &end # # 5 ILE QG2 5 ILE HG1+ 4.50 (# 2040:25 Preassigned 2.25, 3.50 A) &rst ixpk= 2040, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 51, 52, 53, igr2= 55, 56, &end # # 0 AMB 25-3:2041 0 AMB 25-1:2041 5.50 (# 2041:25 Double Ambig) &rst ixpk= 2041, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 311, 746, igr2= 737, 738, 737, 738, &end # # 47 ILE HN 47 ILE HG1+ 5.50 (# 2042:25 Preassigned 2.51, 3.41 A) &rst ixpk= 2042, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 737, 738, &end # # 5 ILE HA 5 ILE HG1+ 4.50 (# 2043:25 Preassigned 2.35, 3.44 A) &rst ixpk= 2043, nxpk= 25, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 55, 56, &end # # 22 ILE HG1- 47 ILE HG1+ 7.00 (# 2044:25 Preassigned 5.34, 7.02 A) &rst ixpk= 2044, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 321, 322, igr2= 737, 738, &end # # 47 ILE QD1 47 ILE HG1+ 2.80 (# 2045:25 Preassigned 2.37, 2.66 A) &rst ixpk= 2045, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 740, 741, 742, igr2= 737, 738, &end # # 47 ILE QG2 47 ILE HG1+ 2.80 (# 2046:25 Preassigned 2.38, 3.56 A) &rst ixpk= 2046, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 733, 734, 735, igr2= 737, 738, &end # # 0 AMB 25-3:2047 0 AMB 25-1:2047 4.50 (# 2047:25 Double Ambig) &rst ixpk= 2047, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 296, 729, igr2= 737, 738, 737, 738, &end # # 21 GLN QB 47 ILE HG1+ 5.50 (# 2048:25 Preassigned 2.89, 5.21 A) &rst ixpk= 2048, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 298, 299, igr2= 737, 738, &end # # 47 ILE HB 47 ILE HG1+ 4.50 (# 2049:25 Preassigned 2.34, 2.60 A) &rst ixpk= 2049, nxpk= 25, iat= 731, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 737, 738, &end # # 0 AMB 25-3:2050 0 AMB 25-1:2050 5.50 (# 2050:25 Double Ambig) &rst ixpk= 2050, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.00, r4=12.50, igr1= 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 55, 56, 55, 56, 55, 56, &end # # 0 AMB 25-3:2051 39 PRO HG- 5.50 (# 2051:25 Single Ambig) &rst ixpk= 2051, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 624, 597, igr2= 618, 619, &end # # 0 AMB 25-3:2052 0 AMB 25-1:2052 4.50 (# 2052:25 Double Ambig) &rst ixpk= 2052, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 624, 597, igr2= 618, 619, 618, 619, &end # # 52 LYS HA 52 LYS QD 4.50 (# 2053:25 Preassigned 2.10, 2.75 A) &rst ixpk= 2053, nxpk= 25, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 825, 826, &end # # 52 LYS HE- 52 LYS QD 5.50 (# 2054:25 Preassigned 2.34, 2.76 A) &rst ixpk= 2054, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 828, 829, igr2= 825, 826, &end # # 52 LYS HE+ 52 LYS QD 5.50 (# 2055:25 Preassigned 2.34, 2.76 A) &rst ixpk= 2055, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 828, 829, igr2= 825, 826, &end # # 67 GLU HG+ 52 LYS QD 5.50 (# 2056:25 Preassigned 4.18, 6.53 A) &rst ixpk= 2056, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1060,1061, igr2= 825, 826, &end # # 50 GLU HG- 52 LYS QD 4.50 (# 2057:25 Preassigned 2.55, 4.50 A) &rst ixpk= 2057, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 791, 792, igr2= 825, 826, &end # # 0 AMB 25-3:2058 52 LYS QD 4.50 (# 2058:25 Single Ambig) &rst ixpk= 2058, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1058, 789, igr2= 825, 826, &end # # 52 LYS HG+ 52 LYS QD 2.80 (# 2059:25 Preassigned 2.33, 2.73 A) &rst ixpk= 2059, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 822, 823, igr2= 825, 826, &end # # 52 LYS HN 52 LYS QD 5.50 (# 2060:25 Preassigned 3.55, 4.17 A) &rst ixpk= 2060, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 825, 826, &end # # 0 AMB 25-3:2061 52 LYS QD 4.50 (# 2061:25 Single Ambig) &rst ixpk= 2061, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1057, 820, igr2= 825, 826, &end # # 30 ILE HN 30 ILE HG1+ 5.50 (# 2062:25 Preassigned 3.07, 3.60 A) &rst ixpk= 2062, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 442, 443, &end # # 0 AMB 25-3:2063 0 AMB 25-1:2063 5.50 (# 2063:25 Double Ambig) &rst ixpk= 2063, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 220, 76, 167, igr2= 442, 443, 55, 56, 442, 443, &end # # 30 ILE HA 30 ILE HG1+ 5.50 (# 2065:25 Preassigned 2.55, 2.93 A) &rst ixpk= 2065, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 442, 443, &end # # 0 AMB 25-3:2067 0 AMB 25-1:2067 5.50 (# 2067:25 Double Ambig) &rst ixpk= 2067, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 939, 398, 399, igr2= 55, 56, 442, 443, &end # # 0 AMB 25-3:2068 0 AMB 25-1:2068 2.80 (# 2068:25 Double Ambig) &rst ixpk= 2068, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 436,1038,1039,1073, igr2= 442, 443,1075, &end # # 0 AMB 25-3:2069 0 AMB 25-1:2069 5.50 (# 2069:25 Double Ambig) &rst ixpk= 2069, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1070,1036, igr2=1075,1022, &end # # 0 AMB 25-3:2070 0 AMB 25-1:2070 3.50 (# 2070:25 Double Ambig) &rst ixpk= 2070, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1=1081,1082,1083, 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2=1075, 55, 56, &end # # 5 ILE HN 5 ILE HG1+ 4.50 (# 2071:25 Unique 2.07, 2.97 A) &rst ixpk= 2071, nxpk= 25, iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 55, 56, &end # # 30 ILE HA 30 ILE HG1- 5.50 (# 2072:25 Preassigned 2.55, 2.93 A) &rst ixpk= 2072, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 442, 443, &end # # 30 ILE HN 30 ILE HG1- 5.50 (# 2074:25 Preassigned 3.07, 3.60 A) &rst ixpk= 2074, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 442, 443, &end # # 0 AMB 25-3:2075 30 ILE HG1- 5.50 (# 2075:25 Single Ambig) &rst ixpk= 2075, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 220, 167, igr2= 442, 443, &end # # 39 PRO HA 30 ILE HG1- 5.50 (# 2076:25 Preassigned 2.40, 3.35 A) &rst ixpk= 2076, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 442, 443, &end # # 30 ILE HB 30 ILE HG1- 4.50 (# 2077:25 Preassigned 2.44, 2.75 A) &rst ixpk= 2077, nxpk= 25, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 442, 443, &end # # 65 LEU HA 0 AMB 25-1:2078 5.50 (# 2078:25 Single Ambig) &rst ixpk= 2078, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1022, 55, 56, &end # # 38 ILE HA 38 ILE HG1+ 4.50 (# 2079:25 Preassigned 2.68, 3.13 A) &rst ixpk= 2079, nxpk= 25, iat= 597, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 605, 606, &end # # 33 SER HB2 38 ILE HG1+ 5.50 (# 2080:25 Preassigned 2.48, 3.49 A) &rst ixpk= 2080, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 33 SER HB3 38 ILE HG1+ 5.50 (# 2081:25 Preassigned 3.95, 4.78 A) &rst ixpk= 2081, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 38 ILE HB 38 ILE HG1+ 3.50 (# 2082:25 Preassigned 2.46, 2.77 A) &rst ixpk= 2082, nxpk= 25, iat= 599, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 605, 606, &end # # 0 AMB 25-3:2084 0 AMB 25-1:2084 2.80 (# 2084:25 Double Ambig) &rst ixpk= 2084, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 608, 609, 610,1024,1025,1026,1028,1029,1030,1043, 1044,1045,1047,1048,1049,1043,1044,1045,1047,1048, 1049, igr2= 605, 606,1022, &end # # 0 AMB 25-3:2085 65 LEU HG 2.80 (# 2085:25 Single Ambig) &rst ixpk= 2085, nxpk= 25, iat= -1,1022, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1= 58, 59, 60,1024,1025,1026,1028,1029,1030, 634, 635, 636, 641, 642, 643, &end # # 0 AMB 25-3:2086 0 AMB 25-1:2086 4.50 (# 2086:25 Double Ambig) &rst ixpk= 2086, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1068, 595, igr2=1075, 605, 606, &end # # 0 AMB 25-3:2087 0 AMB 25-1:2087 5.50 (# 2087:25 Double Ambig) &rst ixpk= 2087, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 567, 574, 575, 576, igr2= 605, 606, 605, 606, &end # # 38 ILE QG2 38 ILE HG1+ 3.50 (# 2088:25 Preassigned 2.27, 3.54 A) &rst ixpk= 2088, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 601, 602, 603, igr2= 605, 606, &end # # 11 LEU HA 11 LEU HG 5.50 (# 2089:25 Preassigned 2.87, 2.96 A) &rst ixpk= 2089, nxpk= 25, iat= 131, 136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HA 11 LEU HG 5.50 (# 2090:25 Preassigned 3.11, 3.96 A) &rst ixpk= 2090, nxpk= 25, iat= 883, 136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL QG2 11 LEU HG 4.50 (# 2091:25 Unique 2.35, 2.87 A) &rst ixpk= 2091, nxpk= 25, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 204, 205, 206, &end # # 11 LEU HN 11 LEU HG 5.50 (# 2092:25 Preassigned 4.09, 4.49 A) &rst ixpk= 2092, nxpk= 25, iat= 129, 136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HB3 11 LEU HG 4.50 (# 2093:25 Preassigned 2.37, 2.53 A) &rst ixpk= 2093, nxpk= 25, iat= 134, 136, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 ILE QG2 38 ILE HG1- 3.50 (# 2094:25 Preassigned 2.27, 3.54 A) &rst ixpk= 2094, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 601, 602, 603, igr2= 605, 606, &end # # 38 ILE HN 38 ILE HG1- 5.50 (# 2095:25 Preassigned 2.81, 3.42 A) &rst ixpk= 2095, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 38 ILE HA 38 ILE HG1- 4.50 (# 2096:25 Preassigned 2.68, 3.13 A) &rst ixpk= 2096, nxpk= 25, iat= 597, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 605, 606, &end # # 33 SER HB3 38 ILE HG1- 5.50 (# 2097:25 Preassigned 3.95, 4.78 A) &rst ixpk= 2097, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 0 AMB 25-3:2098 38 ILE HG1- 5.50 (# 2098:25 Single Ambig) &rst ixpk= 2098, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 568, 587, 588, igr2= 605, 606, &end # # 38 ILE HB 38 ILE HG1- 4.50 (# 2099:25 Preassigned 2.46, 2.77 A) &rst ixpk= 2099, nxpk= 25, iat= 599, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 605, 606, &end # # 31 LEU HB3 38 ILE HG1- 5.50 (# 2100:25 Preassigned 3.66, 4.69 A) &rst ixpk= 2100, nxpk= 25, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 38 ILE QD1 38 ILE HG1- 3.50 (# 2102:25 Preassigned 2.33, 2.64 A) &rst ixpk= 2102, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 608, 609, 610, igr2= 605, 606, &end # # 52 LYS HN 66 LEU QD+ 5.50 (# 2103:25 Preassigned 2.99, 5.75 A) &rst ixpk= 2103, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 66 LEU HA 66 LEU QD+ 4.50 (# 2104:25 Preassigned 2.17, 3.88 A) &rst ixpk= 2104, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1043,1044,1045,1047,1048,1049, &end # # 51 VAL HA 66 LEU QD+ 4.50 (# 2105:25 Preassigned 2.09, 4.51 A) &rst ixpk= 2105, nxpk= 25, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1043,1044,1045,1047,1048,1049, &end # # 51 VAL HB 66 LEU QD+ 5.50 (# 2106:25 Preassigned 4.46, 6.55 A) &rst ixpk= 2106, nxpk= 25, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 51 VAL QG1 66 LEU QD+ 4.50 (# 2107:25 Preassigned 2.33, 5.22 A) &rst ixpk= 2107, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 805, 806, 807, igr2=1043,1044,1045,1047,1048,1049, &end # # 16 VAL QG1 66 LEU QD+ 4.50 (# 2108:25 Preassigned 2.31, 4.68 A) &rst ixpk= 2108, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 233, 234, 235, igr2=1043,1044,1045,1047,1048,1049, &end # # 65 LEU HN 65 LEU QD- 5.50 (# 2109:25 Preassigned 4.85, 5.48 A) &rst ixpk= 2109, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HA 65 LEU QD- 5.50 (# 2110:25 Preassigned 3.71, 5.88 A) &rst ixpk= 2110, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HN 65 LEU QD- 5.50 (# 2112:25 Preassigned 3.75, 5.21 A) &rst ixpk= 2112, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 65 LEU HA 65 LEU QD- 5.50 (# 2113:25 Preassigned 2.25, 3.88 A) &rst ixpk= 2113, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2114 65 LEU QD- 5.50 (# 2114:25 Single Ambig) &rst ixpk= 2114, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 22, 842, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HB+ 65 LEU QD- 5.50 (# 2115:25 Preassigned 2.23, 5.51 A) &rst ixpk= 2115, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1038,1039, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2116 65 LEU QD- 3.50 (# 2116:25 Single Ambig) &rst ixpk= 2116, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1=1038,1039,1020, 632, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2117 65 LEU QD- 2.80 (# 2117:25 Single Ambig) &rst ixpk= 2117, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 55, 56,1022, 426, 427, 428, igr2=1024,1025,1026,1028,1029,1030, &end # # 65 LEU HB2 65 LEU QD- 4.50 (# 2118:25 Preassigned 2.37, 3.30 A) &rst ixpk= 2118, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2119 65 LEU QD- 5.50 (# 2119:25 Single Ambig) &rst ixpk= 2119, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 200, 201, 202, 844, 845, 805, 806, 807, igr2=1024,1025,1026,1028,1029,1030, &end # # 3 VAL QG1 65 LEU QD- 5.50 (# 2120:25 Preassigned 2.61, 5.90 A) &rst ixpk= 2120, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 24, 25, 26, igr2=1024,1025,1026,1028,1029,1030, &end # # 32 GLU HN 40 ILE HG1+ 7.00 (# 2121:25 Preassigned 6.48, 6.84 A) &rst ixpk= 2121, nxpk= 25, iat= 470, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 638, 639, &end # # 0 AMB 25-3:2123 0 AMB 25-1:2123 5.50 (# 2123:25 Double Ambig) &rst ixpk= 2123, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 456, 819, igr2= 605, 606,1022, &end # # 11 LEU QD- 11 LEU HG 5.50 (# 2124:25 Unique 2.37, 2.67 A) &rst ixpk= 2124, nxpk= 25, iat= -1, 136, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 66 LEU HB- 66 LEU QD+ 3.50 (# 2125:25 Preassigned 2.31, 3.27 A) &rst ixpk= 2125, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1038,1039, igr2=1043,1044,1045,1047,1048,1049, &end # # 0 AMB 25-3:2126 0 AMB 25-1:2126 5.50 (# 2126:25 Double Ambig) &rst ixpk= 2126, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.64, r4=12.14, igr1= 822, 823, 321, 322,1019, igr2=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049,1043,1044,1045,1047,1048,1049, &end # # 67 GLU HN 66 LEU QD+ 5.50 (# 2128:25 Preassigned 2.56, 4.68 A) &rst ixpk= 2128, nxpk= 25, iat=1053, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 28 VAL HB 65 LEU QD- 5.50 (# 2129:25 Preassigned 3.51, 5.24 A) &rst ixpk= 2129, nxpk= 25, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2130 0 AMB 25-1:2130 5.50 (# 2130:25 Double Ambig) &rst ixpk= 2130, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.54, r4= 9.04, igr1= 470, 194, igr2= 458, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:2131 0 AMB 25-1:2131 2.80 (# 2131:25 Double Ambig) &rst ixpk= 2131, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.88, r4= 5.38, igr1= 638, 639, 841, 455, igr2= 458, 138, 139, 140, 142, 143, 144, &end # # 66 LEU HB+ 66 LEU HG 5.50 (# 2132:25 Preassigned 2.42, 2.79 A) &rst ixpk= 2132, nxpk= 25, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1038,1039, &end # # 0 AMB 25-3:2133 66 LEU HG 2.80 (# 2133:25 Single Ambig) &rst ixpk= 2133, nxpk= 25, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 237, 238, 239, &end # # 66 LEU QD- 65 LEU HG 5.50 (# 2134:25 Preassigned 2.18, 4.97 A) &rst ixpk= 2134, nxpk= 25, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2135 66 LEU HG 5.50 (# 2135:25 Single Ambig) &rst ixpk= 2135, nxpk= 25, iat= -1,1041, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 756, 757, 758, 28, 29, 30, &end # # 3 VAL HB 66 LEU HG 5.50 (# 2136:25 Preassigned 2.82, 4.21 A) &rst ixpk= 2136, nxpk= 25, iat= 22,1041, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HN 40 ILE HG1+ 5.50 (# 2137:25 Preassigned 2.74, 3.52 A) &rst ixpk= 2137, nxpk= 25, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 40 ILE HN 40 ILE HG1+ 4.50 (# 2138:25 Preassigned 2.67, 3.47 A) &rst ixpk= 2138, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 638, 639, &end # # 40 ILE HA 40 ILE HG1+ 5.50 (# 2139:25 Preassigned 2.95, 3.49 A) &rst ixpk= 2139, nxpk= 25, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 40 ILE HB 40 ILE HG1+ 3.50 (# 2140:25 Preassigned 2.41, 2.53 A) &rst ixpk= 2140, nxpk= 25, iat= 632, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 638, 639, &end # # 0 AMB 25-3:2142 0 AMB 25-1:2142 2.80 (# 2142:25 Double Ambig) &rst ixpk= 2142, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 641, 642, 643, 634, 635, 636, 58, 59, 60, igr2= 638, 639, 638, 639, 638, 639, &end # # 30 ILE HA 40 ILE HG1+ 5.50 (# 2143:25 Preassigned 2.39, 3.36 A) &rst ixpk= 2143, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 0 AMB 25-3:2144 0 AMB 25-1:2144 3.50 (# 2144:25 Double Ambig) &rst ixpk= 2144, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, igr1= 458, 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, igr2= 638, 639, 638, 639, 638, 639, &end # # 40 PRO HA 39 ILE HG1+ 5.50 (# 2145:25 Preassigned 3.43, 4.39 A) &rst ixpk= 2145, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 31 LEU HN 40 ILE HG1- 5.50 (# 2146:25 Preassigned 2.74, 3.52 A) &rst ixpk= 2146, nxpk= 25, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 30 ILE HA 40 ILE HG1- 5.50 (# 2147:25 Preassigned 2.39, 3.36 A) &rst ixpk= 2147, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 40 ILE HN 40 ILE HG1- 5.50 (# 2148:25 Preassigned 2.67, 3.47 A) &rst ixpk= 2148, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 40 ILE HA 40 ILE HG1- 4.50 (# 2149:25 Preassigned 2.95, 3.49 A) &rst ixpk= 2149, nxpk= 25, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 638, 639, &end # # 0 AMB 25-3:2150 40 ILE HG1- 2.80 (# 2150:25 Single Ambig) &rst ixpk= 2150, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 641, 642, 643, 58, 59, 60, igr2= 638, 639, &end # # 40 ILE HB 40 ILE HG1- 2.80 (# 2151:25 Preassigned 2.41, 2.53 A) &rst ixpk= 2151, nxpk= 25, iat= 632, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 638, 639, &end # # 35 MET HA 34 BTL HG+ 5.50 (# 2152:25 Preassigned 3.44, 4.36 A) &rst ixpk= 2152, nxpk= 25, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 35 BTL HB2 35 BTL HG+ 4.50 (# 2153:25 Preassigned 2.38, 2.73 A) &rst ixpk= 2153, nxpk= 25, iat= 517, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 520, 521, &end # # 35 BTL HD- 35 BTL HG+ 2.80 (# 2154:25 Preassigned 2.36, 2.74 A) &rst ixpk= 2154, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 523, 524, igr2= 520, 521, &end # # 35 BTL HN 35 BTL HG+ 5.50 (# 2155:25 Preassigned 3.08, 3.59 A) &rst ixpk= 2155, nxpk= 25, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 35 BTL HB3 35 BTL HG+ 4.50 (# 2156:25 Preassigned 2.36, 2.77 A) &rst ixpk= 2156, nxpk= 25, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 520, 521, &end # # 35 BTL HZ1 35 BTL HG+ 5.50 (# 2157:25 Preassigned 2.25, 3.10 A) &rst ixpk= 2157, nxpk= 25, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 35 BTL HA 35 BTL HG+ 5.50 (# 2158:25 Preassigned 2.21, 2.89 A) &rst ixpk= 2158, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 35 BTL HE- 35 BTL HG+ 5.50 (# 2159:25 Preassigned 2.46, 3.37 A) &rst ixpk= 2159, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 526, 527, igr2= 520, 521, &end # # 35 BTL HE+ 35 BTL HG+ 5.50 (# 2160:25 Preassigned 2.46, 3.37 A) &rst ixpk= 2160, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 526, 527, igr2= 520, 521, &end # # 35 BTL HA 35 BTL HG- 4.50 (# 2161:25 Preassigned 2.21, 2.89 A) &rst ixpk= 2161, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 520, 521, &end # # 35 BTL HD- 35 BTL HG- 2.80 (# 2162:25 Preassigned 2.36, 2.74 A) &rst ixpk= 2162, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 523, 524, igr2= 520, 521, &end # # 35 BTL HN 35 BTL HG- 5.50 (# 2163:25 Preassigned 3.08, 3.59 A) &rst ixpk= 2163, nxpk= 25, iat= 513, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 35 MET HA 34 BTL HG- 5.50 (# 2164:25 Preassigned 3.44, 4.36 A) &rst ixpk= 2164, nxpk= 25, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 35 BTL HE- 35 BTL HG- 5.50 (# 2165:25 Preassigned 2.46, 3.37 A) &rst ixpk= 2165, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 526, 527, igr2= 520, 521, &end # # 35 BTL HE+ 35 BTL HG- 5.50 (# 2166:25 Preassigned 2.46, 3.37 A) &rst ixpk= 2166, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 526, 527, igr2= 520, 521, &end # # 35 BTL HB2 35 BTL HG- 4.50 (# 2167:25 Preassigned 2.38, 2.73 A) &rst ixpk= 2167, nxpk= 25, iat= 517, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 520, 521, &end # # 35 BTL HB3 35 BTL HG- 4.50 (# 2168:25 Preassigned 2.36, 2.77 A) &rst ixpk= 2168, nxpk= 25, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 520, 521, &end # # 35 BTL HZ1 35 BTL HG- 5.50 (# 2169:25 Preassigned 2.25, 3.10 A) &rst ixpk= 2169, nxpk= 25, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 520, 521, &end # # 66 LEU HN 66 LEU QD- 5.50 (# 2170:25 Preassigned 4.18, 5.32 A) &rst ixpk= 2170, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 48 VAL HA 66 LEU QD- 5.50 (# 2171:25 Preassigned 3.40, 5.27 A) &rst ixpk= 2171, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 3 VAL HB 66 LEU QD- 4.50 (# 2172:25 Preassigned 2.66, 4.74 A) &rst ixpk= 2172, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1043,1044,1045,1047,1048,1049, &end # # 66 LEU HB+ 66 LEU QD- 3.50 (# 2173:25 Preassigned 2.31, 3.27 A) &rst ixpk= 2173, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1038,1039, igr2=1043,1044,1045,1047,1048,1049, &end # # 66 LEU HB- 66 LEU QD- 3.50 (# 2174:25 Preassigned 2.31, 3.27 A) &rst ixpk= 2174, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1038,1039, igr2=1043,1044,1045,1047,1048,1049, &end # # 66 LEU HG 66 LEU QD- 3.50 (# 2175:25 Preassigned 2.38, 2.67 A) &rst ixpk= 2175, nxpk= 25, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1043,1044,1045,1047,1048,1049, &end # # 31 LEU HN 31 LEU HG 5.50 (# 2176:25 Preassigned 2.94, 3.01 A) &rst ixpk= 2176, nxpk= 25, iat= 451, 458, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:2177 0 AMB 25-1:2177 5.50 (# 2177:25 Double Ambig) &rst ixpk= 2177, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.58, r4=10.08, igr1= 148, 935, 115, 628, igr2= 138, 139, 140, 142, 143, 144, 458, &end # # 57 ASP HN 11 LEU QD- 5.50 (# 2178:25 Preassigned 3.72, 5.95 A) &rst ixpk= 2178, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 7 MET HN 31 LEU HG 7.00 (# 2180:25 Preassigned 5.15, 5.61 A) &rst ixpk= 2180, nxpk= 25, iat= 81, 458, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 53 LYS HA 11 LEU QD- 5.50 (# 2182:25 Preassigned 4.43, 6.50 A) &rst ixpk= 2182, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 39 PRO HA 31 LEU HG 7.00 (# 2183:25 Preassigned 5.35, 5.65 A) &rst ixpk= 2183, nxpk= 25, iat= 624, 458, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 25-3:2184 0 AMB 25-1:2184 5.50 (# 2184:25 Double Ambig) &rst ixpk= 2184, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.14, r4= 9.64, igr1= 434, 174, 937, igr2= 458, 138, 139, 140, 142, 143, 144, &end # # 9 GLY HA+ 31 LEU HG 5.50 (# 2185:25 Preassigned 5.25, 6.26 A) &rst ixpk= 2185, nxpk= 25, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 0 AMB 25-3:2186 0 AMB 25-1:2186 5.50 (# 2186:25 Double Ambig) &rst ixpk= 2186, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.58, r4=10.08, igr1= 196, 47, 110, 111, igr2= 138, 139, 140, 142, 143, 144, 458, &end # # 33 SER HB2 31 LEU HG 7.00 (# 2187:25 Preassigned 6.18, 6.43 A) &rst ixpk= 2187, nxpk= 25, iat= 489, 458, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 55 GLU HA 11 LEU QD- 5.50 (# 2188:25 Preassigned 3.14, 5.82 A) &rst ixpk= 2188, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 7 MET QG 31 LEU HG 7.00 (# 2189:25 Preassigned 5.90, 6.75 A) &rst ixpk= 2189, nxpk= 25, iat= -1, 458, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 88, 89, &end # # 59 VAL HB 11 LEU QD- 5.50 (# 2190:25 Preassigned 3.91, 5.51 A) &rst ixpk= 2190, nxpk= 25, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 38 ILE HB 31 LEU HG 4.50 (# 2191:25 Preassigned 3.63, 3.81 A) &rst ixpk= 2191, nxpk= 25, iat= 599, 458, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 LEU HB3 31 LEU HG 4.50 (# 2192:25 Preassigned 3.01, 3.04 A) &rst ixpk= 2192, nxpk= 25, iat= 456, 458, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:2193 0 AMB 25-1:2193 4.50 (# 2193:25 Double Ambig) &rst ixpk= 2193, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.39, r4= 8.89, igr1= 51, 52, 53, 601, 602, 603, igr2= 458, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:2194 0 AMB 25-1:2194 2.80 (# 2194:25 Double Ambig) &rst ixpk= 2194, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, igr1= 638, 639, 136, igr2= 458, 138, 139, 140, 142, 143, 144, &end # # 48 VAL QG2 22 ILE HG1- 4.50 (# 2195:25 Preassigned 2.73, 4.40 A) &rst ixpk= 2195, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 756, 757, 758, igr2= 321, 322, &end # # 0 AMB 25-3:2196 22 ILE HG1- 4.50 (# 2196:25 Single Ambig) &rst ixpk= 2196, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 711, 729, igr2= 321, 322, &end # # 22 ILE QD1 22 ILE HG1- 2.80 (# 2198:25 Preassigned 2.35, 2.65 A) &rst ixpk= 2198, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 324, 325, 326, igr2= 321, 322, &end # # 68 LEU QD2 22 ILE HG1- 5.50 (# 2199:25 Preassigned 2.88, 4.37 A) &rst ixpk= 2199, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1081,1082,1083, igr2= 321, 322, &end # # 22 ILE HA 22 ILE HG1- 5.50 (# 2200:25 Preassigned 3.74, 3.80 A) &rst ixpk= 2200, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 321, 322, &end # # 66 LEU QD+ 22 ILE HG1- 5.50 (# 2201:25 Unique 4.42, 6.40 A) &rst ixpk= 2201, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049, igr2= 321, 322, &end # # 48 VAL QG2 22 ILE HG1+ 4.50 (# 2202:25 Preassigned 2.73, 4.40 A) &rst ixpk= 2202, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 756, 757, 758, igr2= 321, 322, &end # # 22 ILE HN 22 ILE HG1+ 4.50 (# 2203:25 Unique 2.36, 2.80 A) &rst ixpk= 2203, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 321, 322, &end # # 46 GLY HN 22 ILE HG1+ 5.50 (# 2204:25 Preassigned 2.61, 3.01 A) &rst ixpk= 2204, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 321, 322, &end # # 68 LEU QD2 22 ILE HG1+ 4.50 (# 2205:25 Preassigned 2.88, 4.37 A) &rst ixpk= 2205, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1081,1082,1083, igr2= 321, 322, &end # # 0 AMB 25-3:2206 66 LEU QD- 5.50 (# 2206:25 Single Ambig) &rst ixpk= 2206, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 408,1055, igr2=1043,1044,1045,1047,1048,1049, &end # # 0 AMB 25-3:2207 66 LEU QD- 5.50 (# 2207:25 Single Ambig) &rst ixpk= 2207, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 410, 231, igr2=1043,1044,1045,1047,1048,1049, &end # # 16 VAL QG1 66 LEU QD- 3.50 (# 2208:25 Preassigned 2.31, 4.68 A) &rst ixpk= 2208, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 233, 234, 235, igr2=1043,1044,1045,1047,1048,1049, &end # # 68 LEU QD2 66 LEU QD- 3.50 (# 2209:25 Preassigned 2.23, 4.40 A) &rst ixpk= 2209, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1081,1082,1083, igr2=1043,1044,1045,1047,1048,1049, &end # # 44 ARG HN 68 LEU QD1 5.50 (# 2210:25 Preassigned 3.70, 4.74 A) &rst ixpk= 2210, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 31 ILE HN 30 LEU QD- 5.50 (# 2212:25 Preassigned 4.78, 7.06 A) &rst ixpk= 2212, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 11 LEU HN 31 LEU QD- 5.50 (# 2213:25 Preassigned 4.17, 6.33 A) &rst ixpk= 2213, nxpk= 25, iat= 129, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 33 SER HN 31 LEU QD- 5.50 (# 2215:25 Preassigned 5.81, 6.85 A) &rst ixpk= 2215, nxpk= 25, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2217 31 LEU QD- 5.50 (# 2217:25 Single Ambig) &rst ixpk= 2217, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 487, 953, igr2= 460, 461, 462, 464, 465, 466, &end # # 11 LEU HA 31 LEU QD- 4.50 (# 2219:25 Preassigned 2.33, 4.78 A) &rst ixpk= 2219, nxpk= 25, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 460, 461, 462, 464, 465, 466, &end # # 33 SER HB3 31 LEU QD- 5.50 (# 2220:25 Preassigned 4.64, 6.27 A) &rst ixpk= 2220, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 10 ASN HB2 31 LEU QD- 5.50 (# 2221:25 Preassigned 5.39, 7.27 A) &rst ixpk= 2221, nxpk= 25, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 11 LEU HB3 31 LEU QD- 4.50 (# 2223:25 Unique 4.91, 7.22 A) &rst ixpk= 2223, nxpk= 25, iat= 134, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2225 31 LEU QD- 3.50 (# 2225:25 Single Ambig) &rst ixpk= 2225, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 133, 426, 427, 428, igr2= 460, 461, 462, 464, 465, 466, &end # # 38 ILE QD1 31 LEU QD- 2.80 (# 2227:25 Preassigned 2.41, 5.49 A) &rst ixpk= 2227, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 608, 609, 610, igr2= 460, 461, 462, 464, 465, 466, &end # # 60 ASN HN 31 LEU QD- 5.50 (# 2228:25 Unique 5.45, 6.80 A) &rst ixpk= 2228, nxpk= 25, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 22 ILE HN 22 ILE HG1- 4.50 (# 2229:25 Unique 2.36, 2.80 A) &rst ixpk= 2229, nxpk= 25, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 321, 322, &end # # 46 GLY HN 22 ILE HG1- 4.50 (# 2230:25 Preassigned 2.61, 3.01 A) &rst ixpk= 2230, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 321, 322, &end # # 22 ILE HB 22 ILE HG1+ 4.50 (# 2231:25 Preassigned 2.45, 2.77 A) &rst ixpk= 2231, nxpk= 25, iat= 315, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 321, 322, &end # # 22 ILE QG2 22 ILE HG1+ 4.50 (# 2233:25 Preassigned 2.52, 3.57 A) &rst ixpk= 2233, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 317, 318, 319, igr2= 321, 322, &end # # 22 ILE QD1 22 ILE HG1+ 3.50 (# 2234:25 Preassigned 2.35, 2.65 A) &rst ixpk= 2234, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 324, 325, 326, igr2= 321, 322, &end # # 22 ILE HA 22 ILE HG1+ 5.50 (# 2235:25 Preassigned 3.74, 3.80 A) &rst ixpk= 2235, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 321, 322, &end # # 45 SER HA 22 ILE HG1+ 5.50 (# 2236:25 Preassigned 2.47, 3.55 A) &rst ixpk= 2236, nxpk= 25, iat= 711, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 321, 322, &end # # 0 AMB 25-3:2237 0 AMB 25-1:2237 5.50 (# 2237:25 Double Ambig) &rst ixpk= 2237, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, igr2= 321, 322, 321, 322, &end # # 11 LEU HB2 31 LEU QD+ 4.50 (# 2238:25 Preassigned 3.66, 5.90 A) &rst ixpk= 2238, nxpk= 25, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 460, 461, 462, 464, 465, 466, &end # # 57 ASP HB3 11 LEU QD+ 5.50 (# 2239:25 Preassigned 2.46, 5.51 A) &rst ixpk= 2239, nxpk= 25, iat= 908, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 57 ASP HB2 11 LEU QD+ 5.50 (# 2240:25 Preassigned 3.93, 6.77 A) &rst ixpk= 2240, nxpk= 25, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 11 LEU HN 11 LEU QD+ 5.50 (# 2241:25 Preassigned 2.75, 4.98 A) &rst ixpk= 2241, nxpk= 25, iat= 129, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 30 ILE HN 11 LEU QD+ 5.50 (# 2242:25 Preassigned 3.17, 4.92 A) &rst ixpk= 2242, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 54 LYS HN 11 LEU QD+ 5.50 (# 2243:25 Preassigned 2.70, 5.40 A) &rst ixpk= 2243, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:2244 0 AMB 25-1:2244 5.50 (# 2244:25 Double Ambig) &rst ixpk= 2244, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.69, r4=11.19, igr1= 148, 935, 115, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 57 ASP HN 11 LEU QD+ 5.50 (# 2245:25 Preassigned 3.72, 5.95 A) &rst ixpk= 2245, nxpk= 25, iat= 903, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 13 LYS HN 11 LEU QD+ 5.50 (# 2246:25 Preassigned 3.68, 5.78 A) &rst ixpk= 2246, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 54 LYS HA 11 LEU QD+ 5.50 (# 2247:25 Preassigned 3.61, 6.13 A) &rst ixpk= 2247, nxpk= 25, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 11 LEU HA 11 LEU QD+ 4.50 (# 2248:25 Preassigned 2.14, 3.74 A) &rst ixpk= 2248, nxpk= 25, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 138, 139, 140, 142, 143, 144, &end # # 55 GLU HA 11 LEU QD+ 5.50 (# 2249:25 Preassigned 3.14, 5.82 A) &rst ixpk= 2249, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:2250 0 AMB 25-1:2250 5.50 (# 2250:25 Double Ambig) &rst ixpk= 2250, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 939, 198, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 53 LYS HB3 11 LEU QD+ 4.50 (# 2251:25 Preassigned 2.38, 4.20 A) &rst ixpk= 2251, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:2252 0 AMB 25-1:2252 2.80 (# 2252:25 Double Ambig) &rst ixpk= 2252, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.43, r4= 6.93, igr1= 426, 427, 428, 133,1072, 844, 845, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144,1077,1078,1079, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:2253 0 AMB 25-1:2253 2.80 (# 2253:25 Double Ambig) &rst ixpk= 2253, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, igr1= 841, 692, 693, igr2= 138, 139, 140, 142, 143, 144,1077,1078,1079, &end # # 0 AMB 25-3:2254 0 AMB 25-1:2254 5.50 (# 2254:25 Double Ambig) &rst ixpk= 2254, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.88, r4=11.38, igr1= 844, 845, 200, 201, 202, igr2= 138, 139, 140, 142, 143, 144, 138, 139, 140, 142, 143, 144, &end # # 47 ILE HN 68 LEU QD1 5.50 (# 2255:25 Preassigned 3.94, 5.64 A) &rst ixpk= 2255, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 46 GLY HN 68 LEU QD1 5.50 (# 2256:25 Preassigned 3.84, 5.26 A) &rst ixpk= 2256, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 68 LEU HA 68 LEU QD1 5.50 (# 2257:25 Preassigned 4.38, 4.77 A) &rst ixpk= 2257, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 46 GLY HA- 68 LEU QD1 5.50 (# 2259:25 Preassigned 2.25, 4.66 A) &rst ixpk= 2259, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, igr2=1077,1078,1079, &end # # 0 AMB 25-3:2260 68 LEU QD1 5.50 (# 2260:25 Single Ambig) &rst ixpk= 2260, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1116,1117,1116,1117, igr2=1077,1078,1079, &end # # 44 ARG HB+ 68 LEU QD1 5.50 (# 2261:25 Unique 2.33, 5.04 A) &rst ixpk= 2261, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 689, 690, igr2=1077,1078,1079, &end # # 0 AMB 25-3:2262 0 AMB 25-1:2262 3.50 (# 2262:25 Double Ambig) &rst ixpk= 2262, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 134,1073, igr2= 138, 139, 140, 142, 143, 144,1077,1078,1079, &end # # 3 VAL QG1 68 LEU QD1 4.50 (# 2263:25 Unique 5.14, 6.86 A) &rst ixpk= 2263, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 24, 25, 26, igr2=1077,1078,1079, &end # # 68 LEU HN 68 LEU QD1 5.50 (# 2264:25 Preassigned 4.42, 5.01 A) &rst ixpk= 2264, nxpk= 25, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 46 GLY HA+ 68 LEU QD1 5.50 (# 2265:25 Preassigned 2.25, 4.66 A) &rst ixpk= 2265, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, igr2=1077,1078,1079, &end # # 48 VAL HA 68 LEU QD1 5.50 (# 2266:25 Preassigned 4.80, 5.39 A) &rst ixpk= 2266, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 44 ARG QD 68 LEU QD1 5.50 (# 2267:25 Preassigned 2.41, 5.10 A) &rst ixpk= 2267, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 695, 696, igr2=1077,1078,1079, &end # # 0 AMB 25-3:2269 0 AMB 25-1:2269 5.50 (# 2269:25 Double Ambig) &rst ixpk= 2269, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 64, 451, igr2= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2270 0 AMB 25-1:2270 5.50 (# 2270:25 Double Ambig) &rst ixpk= 2270, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 117, 472, igr2= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 8 ALA HA 31 LEU QD+ 5.50 (# 2271:25 Unique 5.06, 6.18 A) &rst ixpk= 2271, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2272 0 AMB 25-1:2272 5.50 (# 2272:25 Double Ambig) &rst ixpk= 2272, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 83, 434, igr2= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2273 0 AMB 25-1:2273 5.50 (# 2273:25 Double Ambig) &rst ixpk= 2273, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99, igr1= 939, 92, 93, 94, igr2= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2274 0 AMB 25-1:2274 5.50 (# 2274:25 Double Ambig) &rst ixpk= 2274, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 85, 86, 599, igr2= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 31 LEU HB2 31 LEU QD+ 2.80 (# 2275:25 Preassigned 2.39, 3.50 A) &rst ixpk= 2275, nxpk= 25, iat= 455, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 460, 461, 462, 464, 465, 466, &end # # 44 ARG HN 44 ARG HG+ 5.50 (# 2276:25 Preassigned 2.46, 3.44 A) &rst ixpk= 2276, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 692, 693, &end # # 44 ARG QD 44 ARG HG+ 4.50 (# 2277:25 Preassigned 2.25, 2.67 A) &rst ixpk= 2277, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 695, 696, igr2= 692, 693, &end # # 44 ARG HB- 44 ARG HG+ 3.50 (# 2278:25 Preassigned 2.25, 2.69 A) &rst ixpk= 2278, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 689, 690, igr2= 692, 693, &end # # 0 AMB 25-3:2280 0 AMB 25-1:2280 5.50 (# 2280:25 Double Ambig) &rst ixpk= 2280, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 687, 20, igr2= 692, 693, 692, 693, &end # # 44 ARG HB+ 44 ARG HG+ 4.50 (# 2281:25 Preassigned 2.25, 2.69 A) &rst ixpk= 2281, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 689, 690, igr2= 692, 693, &end # # 68 LEU QD1 44 ARG HG+ 5.50 (# 2282:25 Preassigned 2.43, 3.73 A) &rst ixpk= 2282, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, igr2= 692, 693, &end # # 0 AMB 25-3:2283 0 AMB 25-1:2283 5.50 (# 2283:25 Double Ambig) &rst ixpk= 2283, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 709, 720, igr2= 692, 693, 692, 693, &end # # 3 VAL QG1 44 ARG HG+ 5.50 (# 2284:25 Preassigned 3.26, 6.50 A) &rst ixpk= 2284, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 24, 25, 26, igr2= 692, 693, &end # # 68 LEU QD1 44 ARG HG- 4.50 (# 2285:25 Preassigned 2.43, 3.73 A) &rst ixpk= 2285, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1077,1078,1079, igr2= 692, 693, &end # # 67 GLU HN 52 LYS HG- 5.50 (# 2286:25 Preassigned 2.86, 4.20 A) &rst ixpk= 2286, nxpk= 25, iat=1053, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 0 AMB 25-3:2287 44 ARG HG- 5.50 (# 2287:25 Single Ambig) &rst ixpk= 2287, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 687, 20, igr2= 692, 693, &end # # 44 ARG HN 44 ARG HG- 5.50 (# 2288:25 Preassigned 2.46, 3.44 A) &rst ixpk= 2288, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 692, 693, &end # # 44 ARG HB+ 44 ARG HG- 4.50 (# 2289:25 Preassigned 2.25, 2.69 A) &rst ixpk= 2289, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 689, 690, igr2= 692, 693, &end # # 44 ARG QD 44 ARG HG- 4.50 (# 2290:25 Preassigned 2.25, 2.67 A) &rst ixpk= 2290, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 695, 696, igr2= 692, 693, &end # # 0 AMB 25-3:2292 44 ARG HG- 5.50 (# 2292:25 Single Ambig) &rst ixpk= 2292, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 709, 720, igr2= 692, 693, &end # # 0 AMB 25-3:2293 44 ARG HG- 5.50 (# 2293:25 Single Ambig) &rst ixpk= 2293, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 675, 711, igr2= 692, 693, &end # # 49 VAL QG1 48 LYS HG- 5.50 (# 2294:25 Preassigned 5.74, 7.03 A) &rst ixpk= 2294, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 753, 754, igr2= 769, 770, &end # # 52 LYS HE+ 52 LYS HG+ 5.50 (# 2295:25 Preassigned 2.35, 2.91 A) &rst ixpk= 2295, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 828, 829, igr2= 822, 823, &end # # 52 LYS HN 52 LYS HG+ 4.50 (# 2296:25 Preassigned 2.23, 3.04 A) &rst ixpk= 2296, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 822, 823, &end # # 66 LEU HA 52 LYS HG+ 5.50 (# 2297:25 Preassigned 2.51, 3.59 A) &rst ixpk= 2297, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 0 AMB 25-3:2298 0 AMB 25-1:2298 4.50 (# 2298:25 Double Ambig) &rst ixpk= 2298, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 817, 801, igr2= 822, 823, 822, 823, &end # # 64 VAL HB 52 LYS HG+ 5.50 (# 2299:25 Unique 2.20, 3.07 A) &rst ixpk= 2299, nxpk= 25, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 0 AMB 25-3:2300 0 AMB 25-1:2300 4.50 (# 2300:25 Double Ambig) &rst ixpk= 2300, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 820,1057, igr2= 822, 823, 822, 823, &end # # 0 AMB 25-3:2301 0 AMB 25-1:2301 3.50 (# 2301:25 Double Ambig) &rst ixpk= 2301, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 819, 789, igr2= 822, 823, 822, 823, &end # # 66 LEU HA 52 LYS HG- 5.50 (# 2302:25 Preassigned 2.51, 3.59 A) &rst ixpk= 2302, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 52 LYS HN 52 LYS HG- 4.50 (# 2303:25 Preassigned 2.23, 3.04 A) &rst ixpk= 2303, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 822, 823, &end # # 66 LEU HA 52 LYS HG- 5.50 (# 2304:25 Preassigned 2.51, 3.59 A) &rst ixpk= 2304, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 0 AMB 25-3:2305 52 LYS HG- 4.50 (# 2305:25 Single Ambig) &rst ixpk= 2305, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 817, 801, igr2= 822, 823, &end # # 25 GLY HA- 24 LYS QG 5.50 (# 2306:25 Preassigned 3.63, 4.43 A) &rst ixpk= 2306, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 369, 370, igr2= 352, 353, &end # # 24 LYS HA 24 LYS QG 4.50 (# 2307:25 Preassigned 2.41, 2.81 A) &rst ixpk= 2307, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 352, 353, &end # # 0 AMB 25-3:2308 0 AMB 25-1:2308 4.50 (# 2308:25 Double Ambig) &rst ixpk= 2308, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, igr1= 828, 829, 358, 359, igr2= 822, 823, 352, 353, &end # # 0 AMB 25-3:2309 52 LYS HG- 4.50 (# 2309:25 Single Ambig) &rst ixpk= 2309, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 820,1057, igr2= 822, 823, &end # # 64 VAL HB 52 LYS HG- 5.50 (# 2310:25 Unique 2.20, 3.07 A) &rst ixpk= 2310, nxpk= 25, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 0 AMB 25-3:2311 52 LYS HG- 4.50 (# 2311:25 Single Ambig) &rst ixpk= 2311, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 819, 789, igr2= 822, 823, &end # # 0 AMB 25-3:2312 0 AMB 25-1:2312 2.80 (# 2312:25 Double Ambig) &rst ixpk= 2312, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 825, 826, 349, igr2= 822, 823, 352, 353, &end # # 64 VAL QG1 52 LYS HG- 4.50 (# 2314:25 Preassigned 3.31, 5.22 A) &rst ixpk= 2314, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1005,1006,1007, igr2= 822, 823, &end # # 0 AMB 25-3:2315 24 LYS QG 5.50 (# 2315:25 Single Ambig) &rst ixpk= 2315, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 345, 709, 374, igr2= 352, 353, &end # # 43 ASP HA 24 LYS QG 4.50 (# 2316:25 Preassigned 2.61, 4.07 A) &rst ixpk= 2316, nxpk= 25, iat= 675, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 352, 353, &end # # 44 ARG HA 24 LYS QG 4.50 (# 2317:25 Preassigned 2.46, 3.78 A) &rst ixpk= 2317, nxpk= 25, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 352, 353, &end # # 0 AMB 25-3:2318 24 LYS QG 2.80 (# 2318:25 Single Ambig) &rst ixpk= 2318, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 355, 356, 350, igr2= 352, 353, &end # # 64 VAL QG1 52 LYS HG+ 4.50 (# 2319:25 Preassigned 3.31, 5.22 A) &rst ixpk= 2319, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1005,1006,1007, igr2= 822, 823, &end # # 0 AMB 25-3:2320 0 AMB 25-1:2320 4.50 (# 2320:25 Double Ambig) &rst ixpk= 2320, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 367,1015, igr2= 352, 353, 822, 823, &end # # 33 SER HB2 31 LEU QD+ 5.50 (# 2321:25 Preassigned 4.38, 5.89 A) &rst ixpk= 2321, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 32 GLU HN 31 LEU QD+ 5.50 (# 2322:25 Preassigned 3.73, 5.16 A) &rst ixpk= 2322, nxpk= 25, iat= 470, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:2323 0 AMB 25-1:2323 4.50 (# 2323:25 Double Ambig) &rst ixpk= 2323, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 115, 148, igr2= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 8 ALA HN 31 LEU QD+ 5.50 (# 2324:25 Preassigned 4.81, 6.46 A) &rst ixpk= 2324, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 9 GLY HN 31 LEU QD+ 5.50 (# 2325:25 Preassigned 4.27, 5.54 A) &rst ixpk= 2325, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 7 MET HN 31 LEU QD+ 5.50 (# 2326:25 Preassigned 2.78, 4.70 A) &rst ixpk= 2326, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 9 GLY HA+ 31 LEU QD+ 4.50 (# 2328:25 Preassigned 2.42, 4.92 A) &rst ixpk= 2328, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 110, 111, igr2= 460, 461, 462, 464, 465, 466, &end # # 9 GLY HA- 31 LEU QD+ 5.50 (# 2329:25 Preassigned 2.42, 4.92 A) &rst ixpk= 2329, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 110, 111, igr2= 460, 461, 462, 464, 465, 466, &end # # 11 LEU HA 31 LEU QD+ 4.50 (# 2330:25 Preassigned 2.33, 4.78 A) &rst ixpk= 2330, nxpk= 25, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2= 460, 461, 462, 464, 465, 466, &end # # 7 MET QG 31 LEU QD+ 5.50 (# 2331:25 Preassigned 2.97, 5.73 A) &rst ixpk= 2331, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 88, 89, igr2= 460, 461, 462, 464, 465, 466, &end # # 5 ILE QG2 31 LEU QD+ 4.50 (# 2332:25 Preassigned 2.16, 4.04 A) &rst ixpk= 2332, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 51, 52, 53, igr2= 460, 461, 462, 464, 465, 466, &end # # 49 LYS HN 49 LYS HG+ 5.50 (# 2333:25 Preassigned 4.32, 4.50 A) &rst ixpk= 2333, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 769, 770, &end # # 50 GLU HN 49 LYS HG+ 5.50 (# 2334:25 Preassigned 3.59, 4.38 A) &rst ixpk= 2334, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 769, 770, &end # # 49 LYS QE 49 LYS HG+ 5.50 (# 2335:25 Preassigned 2.33, 3.24 A) &rst ixpk= 2335, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 775, 776, igr2= 769, 770, &end # # 49 LYS HA 49 LYS HG+ 4.50 (# 2336:25 Preassigned 2.49, 2.81 A) &rst ixpk= 2336, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 769, 770, &end # # 50 GLU HB2 49 LYS HG+ 5.50 (# 2337:25 Preassigned 2.24, 3.80 A) &rst ixpk= 2337, nxpk= 25, iat= 788, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 769, 770, &end # # 0 AMB 25-3:2338 0 AMB 25-1:2338 2.80 (# 2338:25 Double Ambig) &rst ixpk= 2338, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 772, 773, 766, igr2= 769, 770, 769, 770, &end # # 49 LYS HD+ 49 LYS HG+ 2.80 (# 2339:25 Preassigned 2.24, 2.70 A) &rst ixpk= 2339, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 772, 773, igr2= 769, 770, &end # # 69 SER QB 49 LYS HG- 7.00 (# 2341:25 Preassigned 4.17, 6.17 A) &rst ixpk= 2341, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1091,1092, igr2= 769, 770, &end # # 50 GLU HN 49 LYS HG- 5.50 (# 2342:25 Preassigned 3.59, 4.38 A) &rst ixpk= 2342, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 769, 770, &end # # 49 LYS HA 49 LYS HG- 4.50 (# 2343:25 Preassigned 2.49, 2.81 A) &rst ixpk= 2343, nxpk= 25, iat= 764, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 769, 770, &end # # 49 LYS QE 49 LYS HG- 5.50 (# 2344:25 Preassigned 2.33, 3.24 A) &rst ixpk= 2344, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 775, 776, igr2= 769, 770, &end # # 50 GLU HB2 49 LYS HG- 5.50 (# 2345:25 Preassigned 2.24, 3.80 A) &rst ixpk= 2345, nxpk= 25, iat= 788, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 769, 770, &end # # 0 AMB 25-3:2346 49 LYS HG- 2.80 (# 2346:25 Single Ambig) &rst ixpk= 2346, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 772, 773, 766, igr2= 769, 770, &end # # 49 LYS HN 49 LYS HG- 5.50 (# 2348:25 Preassigned 4.32, 4.50 A) &rst ixpk= 2348, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 769, 770, &end # # 53 LYS HN 52 LYS HG- 5.50 (# 2349:25 Preassigned 4.58, 5.18 A) &rst ixpk= 2349, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 822, 823, &end # # 0 AMB 25-3:2350 0 AMB 25-1:2350 2.80 (# 2350:25 Double Ambig) &rst ixpk= 2350, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, igr1= 772, 773, 825, 826, 767, igr2= 769, 770, 822, 823, &end # # 52 LYS HE+ 52 LYS HG- 5.50 (# 2351:25 Preassigned 2.35, 2.91 A) &rst ixpk= 2351, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 828, 829, igr2= 822, 823, &end # # 65 LEU HA 53 LYS HG+ 5.50 (# 2352:25 Preassigned 2.68, 2.96 A) &rst ixpk= 2352, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 844, 845, &end # # 0 AMB 25-3:2353 0 AMB 25-1:2353 4.50 (# 2353:25 Double Ambig) &rst ixpk= 2353, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 847, 848, 820, igr2= 844, 845, 844, 845, &end # # 53 LYS HN 53 LYS HG+ 5.50 (# 2354:25 Preassigned 3.27, 3.91 A) &rst ixpk= 2354, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 844, 845, &end # # 53 LYS QE 53 LYS HG+ 4.50 (# 2355:25 Preassigned 2.21, 2.83 A) &rst ixpk= 2355, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 850, 851, igr2= 844, 845, &end # # 53 LYS HB3 53 LYS HG+ 4.50 (# 2356:25 Preassigned 2.48, 2.77 A) &rst ixpk= 2356, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 844, 845, &end # # 11 LEU QD- 53 LYS HG+ 5.50 (# 2358:25 Preassigned 2.66, 5.16 A) &rst ixpk= 2358, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 138, 139, 140, 142, 143, 144, igr2= 844, 845, &end # # 53 LYS HA 53 LYS HG+ 5.50 (# 2359:25 Preassigned 3.06, 3.49 A) &rst ixpk= 2359, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 844, 845, &end # # 59 VAL QG1 53 LYS HG+ 4.50 (# 2360:25 Preassigned 2.31, 3.54 A) &rst ixpk= 2360, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 941, 942, 943, igr2= 844, 845, &end # # 11 LEU QD+ 53 LYS HG+ 5.50 (# 2361:25 Preassigned 2.66, 5.16 A) &rst ixpk= 2361, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 138, 139, 140, 142, 143, 144, igr2= 844, 845, &end # # 55 GLU HN 54 LYS HG+ 5.50 (# 2362:25 Preassigned 3.45, 4.28 A) &rst ixpk= 2362, nxpk= 25, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 866, 867, &end # # 55 GLU HN 54 LYS HG- 5.50 (# 2363:25 Preassigned 3.45, 4.28 A) &rst ixpk= 2363, nxpk= 25, iat= 881, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 866, 867, &end # # 11 LEU QD- 53 LYS HG- 5.50 (# 2364:25 Preassigned 2.66, 5.16 A) &rst ixpk= 2364, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 138, 139, 140, 142, 143, 144, igr2= 844, 845, &end # # 65 LEU HA 53 LYS HG- 5.50 (# 2365:25 Preassigned 2.68, 2.96 A) &rst ixpk= 2365, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 844, 845, &end # # 59 VAL QG1 53 LYS HG- 4.50 (# 2366:25 Preassigned 2.31, 3.54 A) &rst ixpk= 2366, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 941, 942, 943, igr2= 844, 845, &end # # 59 VAL QG2 53 LYS HG- 5.50 (# 2367:25 Preassigned 4.80, 6.44 A) &rst ixpk= 2367, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 945, 946, 947, igr2= 844, 845, &end # # 53 LYS QE 53 LYS HG- 4.50 (# 2368:25 Preassigned 2.21, 2.83 A) &rst ixpk= 2368, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 850, 851, igr2= 844, 845, &end # # 0 AMB 25-3:2369 53 LYS HG- 4.50 (# 2369:25 Single Ambig) &rst ixpk= 2369, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 847, 848, 820, igr2= 844, 845, &end # # 53 LYS HB3 53 LYS HG- 3.50 (# 2370:25 Preassigned 2.48, 2.77 A) &rst ixpk= 2370, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 844, 845, &end # # 53 LYS HB2 53 LYS HG- 2.80 (# 2372:25 Preassigned 2.31, 2.45 A) &rst ixpk= 2372, nxpk= 25, iat= 841, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 844, 845, &end # # 59 VAL QG2 53 LYS HG- 5.50 (# 2373:25 Preassigned 4.80, 6.44 A) &rst ixpk= 2373, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 945, 946, 947, igr2= 844, 845, &end # # 0 AMB 25-3:2374 13 LYS HG- 5.50 (# 2374:25 Single Ambig) &rst ixpk= 2374, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 220, 161, igr2= 179, 180, &end # # 13 LYS HE+ 13 LYS HG- 5.50 (# 2375:25 Preassigned 2.38, 3.29 A) &rst ixpk= 2375, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, igr2= 179, 180, &end # # 13 LYS HA 13 LYS HG- 5.50 (# 2376:25 Preassigned 2.33, 2.78 A) &rst ixpk= 2376, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 0 AMB 25-3:2377 13 LYS HG- 5.50 (# 2377:25 Single Ambig) &rst ixpk= 2377, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 185, 186, 888, 889, igr2= 179, 180, &end # # 13 LYS HB3 13 LYS HG- 5.50 (# 2378:25 Preassigned 2.25, 2.76 A) &rst ixpk= 2378, nxpk= 25, iat= 177, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 0 AMB 25-3:2379 13 LYS HG- 5.50 (# 2379:25 Single Ambig) &rst ixpk= 2379, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 220, 161, igr2= 179, 180, &end # # 13 LYS HD- 13 LYS HG- 5.50 (# 2380:25 Preassigned 2.39, 2.60 A) &rst ixpk= 2380, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 182, 183, igr2= 179, 180, &end # # 13 LYS HB2 13 LYS HG- 4.50 (# 2381:25 Preassigned 2.43, 2.76 A) &rst ixpk= 2381, nxpk= 25, iat= 176, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 30 ILE HB 13 LYS HG+ 5.50 (# 2382:25 Preassigned 3.90, 4.67 A) &rst ixpk= 2382, nxpk= 25, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 LYS HB3 13 LYS HG- 5.50 (# 2383:25 Preassigned 2.25, 2.76 A) &rst ixpk= 2383, nxpk= 25, iat= 177, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 TRP HD1 12 LYS HG- 5.50 (# 2384:25 Preassigned 2.38, 2.92 A) &rst ixpk= 2384, nxpk= 25, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 TRP HD1 12 LYS HG+ 5.50 (# 2386:25 Preassigned 2.38, 2.92 A) &rst ixpk= 2386, nxpk= 25, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 0 AMB 25-3:2387 0 AMB 25-1:2387 5.50 (# 2387:25 Double Ambig) &rst ixpk= 2387, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 185, 186, 888, 889, igr2= 179, 180, 179, 180, &end # # 13 LYS HE+ 13 LYS HG+ 5.50 (# 2388:25 Preassigned 2.38, 3.29 A) &rst ixpk= 2388, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, igr2= 179, 180, &end # # 13 LYS HB3 13 LYS HG+ 4.50 (# 2389:25 Preassigned 2.25, 2.76 A) &rst ixpk= 2389, nxpk= 25, iat= 177, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 14 VAL QG2 13 LYS HG+ 5.50 (# 2390:25 Preassigned 5.93, 7.19 A) &rst ixpk= 2390, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 204, 205, 206, igr2= 179, 180, &end # # 15 HID HE1 13 LYS HG+ 5.50 (# 2392:25 Preassigned 3.47, 4.51 A) &rst ixpk= 2392, nxpk= 25, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 LYS HA 13 LYS HG+ 5.50 (# 2393:25 Preassigned 2.33, 2.78 A) &rst ixpk= 2393, nxpk= 25, iat= 174, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 LYS HB2 13 LYS HG+ 4.50 (# 2394:25 Preassigned 2.43, 2.76 A) &rst ixpk= 2394, nxpk= 25, iat= 176, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 179, 180, &end # # 13 LYS HD- 13 LYS HG+ 5.50 (# 2395:25 Preassigned 2.39, 2.60 A) &rst ixpk= 2395, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 182, 183, igr2= 179, 180, &end # # 54 LYS HA 54 LYS HG+ 4.50 (# 2397:25 Preassigned 3.71, 3.87 A) &rst ixpk= 2397, nxpk= 25, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 866, 867, &end # # 54 LYS QE 54 LYS HG+ 5.50 (# 2398:25 Preassigned 2.33, 3.10 A) &rst ixpk= 2398, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 872, 873, igr2= 866, 867, &end # # 54 LYS HN 54 LYS HG+ 4.50 (# 2399:25 Preassigned 2.52, 3.14 A) &rst ixpk= 2399, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 866, 867, &end # # 54 LYS QD 54 LYS HG+ 2.80 (# 2400:25 Preassigned 2.35, 2.73 A) &rst ixpk= 2400, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 869, 870, igr2= 866, 867, &end # # 54 LYS HA 54 LYS HG- 5.50 (# 2402:25 Preassigned 3.71, 3.87 A) &rst ixpk= 2402, nxpk= 25, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 866, 867, &end # # 54 LYS QE 54 LYS HG- 5.50 (# 2403:25 Preassigned 2.33, 3.10 A) &rst ixpk= 2403, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 872, 873, igr2= 866, 867, &end # # 0 AMB 25-3:2404 54 LYS HG- 2.80 (# 2404:25 Single Ambig) &rst ixpk= 2404, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, igr1= 863, 864, 869, 870, igr2= 866, 867, &end # # 54 LYS HN 54 LYS HG- 5.50 (# 2406:25 Preassigned 2.52, 3.14 A) &rst ixpk= 2406, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 866, 867, &end # # 65 LEU HN 65 LEU QD+ 5.50 (# 2407:25 Preassigned 4.85, 5.48 A) &rst ixpk= 2407, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 52 LYS HN 65 LEU QD+ 5.50 (# 2408:25 Preassigned 3.97, 6.04 A) &rst ixpk= 2408, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HA 65 LEU QD+ 5.50 (# 2409:25 Preassigned 3.71, 5.88 A) &rst ixpk= 2409, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HB+ 65 LEU QD+ 5.50 (# 2411:25 Unique 2.23, 5.51 A) &rst ixpk= 2411, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1038,1039, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2412 0 AMB 25-1:2412 4.50 (# 2412:25 Double Ambig) &rst ixpk= 2412, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68, igr1=1038,1039,1020, 632, igr2=1024,1025,1026,1028,1029,1030,1024,1025,1026,1028, 1029,1030,1024,1025,1026,1028,1029,1030, &end # # 65 LEU HB2 65 LEU QD+ 3.50 (# 2413:25 Preassigned 2.37, 3.30 A) &rst ixpk= 2413, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HN 65 LEU QD+ 5.50 (# 2414:25 Preassigned 3.75, 5.21 A) &rst ixpk= 2414, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 53 LYS HN 65 LEU QD+ 7.00 (# 2415:25 Preassigned 3.26, 6.14 A) &rst ixpk= 2415, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2=1024,1025,1026,1028,1029,1030, &end # # 28 VAL HA 65 LEU QD+ 7.00 (# 2416:25 Unique 5.30, 7.04 A) &rst ixpk= 2416, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2=1024,1025,1026,1028,1029,1030, &end # # 65 LEU HA 65 LEU QD+ 3.50 (# 2417:25 Preassigned 2.25, 3.88 A) &rst ixpk= 2417, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2418 0 AMB 25-1:2418 5.50 (# 2418:25 Double Ambig) &rst ixpk= 2418, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 47, 196, igr2=1024,1025,1026,1028,1029,1030,1024,1025,1026,1028, 1029,1030, &end # # 59 VAL HB 65 LEU QD+ 5.50 (# 2419:25 Unique 4.83, 7.40 A) &rst ixpk= 2419, nxpk= 25, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:2421 0 AMB 25-1:2421 4.50 (# 2421:25 Double Ambig) &rst ixpk= 2421, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 22, 842, igr2=1024,1025,1026,1028,1029,1030,1024,1025,1026,1028, 1029,1030, &end # # 0 AMB 25-3:2422 0 AMB 25-1:2422 2.80 (# 2422:25 Double Ambig) &rst ixpk= 2422, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 55, 56,1022, igr2=1024,1025,1026,1028,1029,1030,1024,1025,1026,1028, 1029,1030, &end # # 0 AMB 25-3:2423 0 AMB 25-1:2423 3.50 (# 2423:25 Double Ambig) &rst ixpk= 2423, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.01, r4= 8.51, igr1= 200, 201, 202, 844, 845, 805, 806, 807, igr2=1024,1025,1026,1028,1029,1030,1024,1025,1026,1028, 1029,1030,1024,1025,1026,1028,1029,1030, &end # # 3 VAL QG1 65 LEU QD+ 5.50 (# 2424:25 Preassigned 2.61, 5.90 A) &rst ixpk= 2424, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 24, 25, 26, igr2=1024,1025,1026,1028,1029,1030, &end # # 28 VAL QG2 65 LEU QD+ 4.50 (# 2425:25 Preassigned 2.31, 4.94 A) &rst ixpk= 2425, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 416, 417, 418, igr2=1024,1025,1026,1028,1029,1030, &end # # 11 LEU QD- 65 LEU QD+ 2.80 (# 2427:25 Preassigned 2.25, 4.82 A) &rst ixpk= 2427, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 138, 139, 140, 142, 143, 144, igr2=1024,1025,1026,1028,1029,1030, &end # # 68 LEU HN 68 LEU QD2 5.50 (# 2428:25 Preassigned 3.76, 4.57 A) &rst ixpk= 2428, nxpk= 25, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1081,1082,1083, &end # # 49 LYS HN 68 LEU QD2 5.50 (# 2429:25 Preassigned 3.01, 4.00 A) &rst ixpk= 2429, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1081,1082,1083, &end # # 69 SER HN 68 LEU QD2 5.50 (# 2430:25 Preassigned 4.13, 4.93 A) &rst ixpk= 2430, nxpk= 25, iat=1087, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1081,1082,1083, &end # # 0 AMB 25-3:2431 68 LEU QD2 5.50 (# 2431:25 Single Ambig) &rst ixpk= 2431, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1053, 727, igr2=1081,1082,1083, &end # # 46 GLY HN 68 LEU QD2 5.50 (# 2432:25 Preassigned 4.94, 6.14 A) &rst ixpk= 2432, nxpk= 25, iat= 720, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1081,1082,1083, &end # # 68 LEU HA 68 LEU QD2 3.50 (# 2433:25 Preassigned 2.41, 3.16 A) &rst ixpk= 2433, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1081,1082,1083, &end # # 0 AMB 25-3:2435 68 LEU QD2 7.00 (# 2435:25 Single Ambig) &rst ixpk= 2435, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 20,1089, igr2=1081,1082,1083, &end # # 46 GLY HA+ 68 LEU QD2 5.50 (# 2436:25 Preassigned 3.69, 5.73 A) &rst ixpk= 2436, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, igr2=1081,1082,1083, &end # # 46 GLY HA- 68 LEU QD2 5.50 (# 2437:25 Preassigned 3.69, 5.73 A) &rst ixpk= 2437, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, igr2=1081,1082,1083, &end # # 48 VAL HA 68 LEU QD2 3.50 (# 2439:25 Preassigned 2.14, 2.70 A) &rst ixpk= 2439, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1081,1082,1083, &end # # 0 AMB 25-3:2440 68 LEU QD2 5.50 (# 2440:25 Single Ambig) &rst ixpk= 2440, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 750, 231, igr2=1081,1082,1083, &end # # 68 LEU HB3 68 LEU QD2 4.50 (# 2441:25 Preassigned 2.56, 3.21 A) &rst ixpk= 2441, nxpk= 25, iat=1073, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1081,1082,1083, &end # # 66 LEU HB- 68 LEU QD2 4.50 (# 2442:25 Preassigned 2.42, 4.20 A) &rst ixpk= 2442, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1038,1039, igr2=1081,1082,1083, &end # # 68 LEU HG 68 LEU QD2 2.80 (# 2443:25 Preassigned 2.42, 2.65 A) &rst ixpk= 2443, nxpk= 25, iat=1075, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1081,1082,1083, &end # # 22 ILE HG1- 68 LEU QD2 4.50 (# 2444:25 Preassigned 2.88, 4.37 A) &rst ixpk= 2444, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 321, 322, igr2=1081,1082,1083, &end # # 22 ILE HG1+ 68 LEU QD2 5.50 (# 2445:25 Preassigned 2.88, 4.37 A) &rst ixpk= 2445, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 321, 322, igr2=1081,1082,1083, &end # # 16 VAL QG1 68 LEU QD2 4.50 (# 2446:25 Unique 4.99, 6.57 A) &rst ixpk= 2446, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 233, 234, 235, igr2=1081,1082,1083, &end # # 48 VAL QG2 68 LEU QD2 3.50 (# 2447:25 Preassigned 2.65, 3.84 A) &rst ixpk= 2447, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 756, 757, 758, igr2=1081,1082,1083, &end # # 0 AMB 25-3:2448 68 LEU QD2 3.50 (# 2448:25 Single Ambig) &rst ixpk= 2448, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, igr2=1081,1082,1083, &end # # 17 LYS QD 17 LYS HG+ 2.80 (# 2449:25 Preassigned 2.39, 2.62 A) &rst ixpk= 2449, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 253, 254, igr2= 250, 251, &end # # 17 LYS QB 17 LYS HG+ 2.80 (# 2450:25 Preassigned 2.40, 2.77 A) &rst ixpk= 2450, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 247, 248, igr2= 250, 251, &end # # 18 ALA HN 17 LYS HG+ 5.50 (# 2451:25 Preassigned 3.92, 4.61 A) &rst ixpk= 2451, nxpk= 25, iat= 265, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 17 LYS HA 17 LYS HG+ 5.50 (# 2452:25 Preassigned 2.54, 3.25 A) &rst ixpk= 2452, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 17 LYS HN 17 LYS HG+ 4.50 (# 2454:25 Preassigned 2.68, 3.43 A) &rst ixpk= 2454, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 250, 251, &end # # 17 LYS QE 17 LYS HG+ 5.50 (# 2455:25 Preassigned 2.37, 3.33 A) &rst ixpk= 2455, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 256, 257, igr2= 250, 251, &end # # 17 VAL HA 16 LYS HG+ 5.50 (# 2456:25 Preassigned 3.51, 4.33 A) &rst ixpk= 2456, nxpk= 25, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 17 LYS HN 17 LYS HG- 5.50 (# 2457:25 Preassigned 2.68, 3.43 A) &rst ixpk= 2457, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 18 ALA HN 17 LYS HG- 5.50 (# 2458:25 Preassigned 3.92, 4.61 A) &rst ixpk= 2458, nxpk= 25, iat= 265, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 17 LYS QD 17 LYS HG- 3.50 (# 2459:25 Preassigned 2.39, 2.62 A) &rst ixpk= 2459, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 253, 254, igr2= 250, 251, &end # # 17 LYS QE 17 LYS HG- 5.50 (# 2460:25 Preassigned 2.37, 3.33 A) &rst ixpk= 2460, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 256, 257, igr2= 250, 251, &end # # 17 LYS QB 17 LYS HG- 2.80 (# 2461:25 Preassigned 2.40, 2.77 A) &rst ixpk= 2461, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 247, 248, igr2= 250, 251, &end # # 17 LYS HA 17 LYS HG- 5.50 (# 2463:25 Preassigned 2.54, 3.25 A) &rst ixpk= 2463, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 30 ILE HN 29 ALA QB 4.50 (# 2464:25 Preassigned 2.20, 3.11 A) &rst ixpk= 2464, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 426, 427, 428, &end # # 0 AMB 25-3:2465 29 ALA QB 5.50 (# 2465:25 Single Ambig) &rst ixpk= 2465, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 628, 148, 647, igr2= 426, 427, 428, &end # # 29 ALA HN 29 ALA QB 4.50 (# 2466:25 Preassigned 2.96, 3.50 A) &rst ixpk= 2466, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 426, 427, 428, &end # # 13 LYS HN 29 ALA QB 5.50 (# 2467:25 Preassigned 4.23, 5.30 A) &rst ixpk= 2467, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 16 VAL HN 0 AMB 25-1:2468 5.50 (# 2468:25 Single Ambig) &rst ixpk= 2468, nxpk= 25, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 756, 757, 758, 416, 417, 418, &end # # 29 ALA HA 29 ALA QB 2.80 (# 2469:25 Preassigned 2.44, 2.66 A) &rst ixpk= 2469, nxpk= 25, iat= 424, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 426, 427, 428, &end # # 0 AMB 25-3:2470 29 ALA QB 5.50 (# 2470:25 Single Ambig) &rst ixpk= 2470, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 198, 398, 399, igr2= 426, 427, 428, &end # # 40 ILE HB 29 ALA QB 2.80 (# 2471:25 Preassigned 2.20, 3.30 A) &rst ixpk= 2471, nxpk= 25, iat= 632, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 426, 427, 428, &end # # 14 VAL QG1 29 ALA QB 3.50 (# 2472:25 Preassigned 2.80, 5.02 A) &rst ixpk= 2472, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 200, 201, 202, igr2= 426, 427, 428, &end # # 65 LEU QD+ 29 ALA QB 3.50 (# 2473:25 Preassigned 2.41, 4.10 A) &rst ixpk= 2473, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1024,1025,1026,1028,1029,1030, igr2= 426, 427, 428, &end # # 0 AMB 25-3:2474 29 ALA QB 2.80 (# 2474:25 Single Ambig) &rst ixpk= 2474, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59, igr1= 641, 642, 643,1024,1025,1026,1028,1029,1030, 634, 635, 636, igr2= 426, 427, 428, &end # # 11 LEU QD- 29 ALA QB 4.50 (# 2475:25 Preassigned 2.25, 4.01 A) &rst ixpk= 2475, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 138, 139, 140, 142, 143, 144, igr2= 426, 427, 428, &end # # 29 VAL HN 28 ALA QB 5.50 (# 2476:25 Unique 4.61, 5.23 A) &rst ixpk= 2476, nxpk= 25, iat= 406, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 15 HID HN 29 ALA QB 5.50 (# 2477:25 Preassigned 3.61, 4.63 A) &rst ixpk= 2477, nxpk= 25, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 16 VAL HN 29 ALA QB 5.50 (# 2478:25 Preassigned 5.18, 6.32 A) &rst ixpk= 2478, nxpk= 25, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 0 AMB 25-3:2479 29 ALA QB 5.50 (# 2479:25 Single Ambig) &rst ixpk= 2479, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 131, 630, igr2= 426, 427, 428, &end # # 51 VAL HB 17 LYS HG- 7.00 (# 2492:25 Unique 5.95, 7.12 A) &rst ixpk= 2492, nxpk= 25, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 250, 251, &end # # 17 VAL QG1 16 LYS HG- 5.50 (# 2494:25 Preassigned 5.49, 6.95 A) &rst ixpk= 2494, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 233, 234, 235, igr2= 250, 251, &end # # 0 AMB 25-3:2496 17 LYS HG- 4.50 (# 2496:25 Single Ambig) &rst ixpk= 2496, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 809, 810, 811, 237, 238, 239, igr2= 250, 251, &end # # 48 VAL QG1 17 LYS HG- 5.50 (# 2497:25 Preassigned 5.49, 7.17 A) &rst ixpk= 2497, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 752, 753, 754, igr2= 250, 251, &end # # 14 VAL QG1 17 LYS HG- 5.50 (# 2498:25 Unique 5.28, 7.12 A) &rst ixpk= 2498, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 200, 201, 202, igr2= 250, 251, &end # # 49 LYS HN 48 VAL QG2 5.50 (# 2499:25 Preassigned 4.26, 5.07 A) &rst ixpk= 2499, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 756, 757, 758, &end # # 19 GLY HN 48 VAL QG2 5.50 (# 2500:25 Preassigned 5.02, 5.49 A) &rst ixpk= 2500, nxpk= 25, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 756, 757, 758, &end # # 48 VAL HN 48 VAL QG2 3.50 (# 2501:25 Preassigned 2.14, 3.09 A) &rst ixpk= 2501, nxpk= 25, iat= 746, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 756, 757, 758, &end # # 30 ILE HN 28 VAL QG2 7.00 (# 2502:25 Preassigned 6.19, 7.24 A) &rst ixpk= 2502, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 416, 417, 418, &end # # 0 AMB 25-3:2503 48 VAL QG2 5.50 (# 2503:25 Single Ambig) &rst ixpk= 2503, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1053, 727, igr2= 756, 757, 758, &end # # 20 ASP HN 48 VAL QG2 5.50 (# 2504:25 Preassigned 3.94, 4.55 A) &rst ixpk= 2504, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 756, 757, 758, &end # # 50 GLU HN 48 VAL QG2 5.50 (# 2505:25 Preassigned 5.20, 5.89 A) &rst ixpk= 2505, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 756, 757, 758, &end # # 0 AMB 25-3:2506 48 VAL QG2 5.50 (# 2506:25 Single Ambig) &rst ixpk= 2506, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1070,1036, igr2= 756, 757, 758, &end # # 48 VAL HA 48 VAL QG2 3.50 (# 2508:25 Preassigned 2.53, 3.15 A) &rst ixpk= 2508, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 756, 757, 758, &end # # 20 ASP HB3 48 VAL QG2 4.50 (# 2509:25 Preassigned 2.61, 3.56 A) &rst ixpk= 2509, nxpk= 25, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 756, 757, 758, &end # # 20 ASP HB2 48 VAL QG2 5.50 (# 2510:25 Preassigned 4.20, 5.24 A) &rst ixpk= 2510, nxpk= 25, iat= 286, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 756, 757, 758, &end # # 0 AMB 25-3:2511 0 AMB 25-1:2511 2.80 (# 2511:25 Double Ambig) &rst ixpk= 2511, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 231, 410, 750, igr2= 756, 757, 758, 416, 417, 418, &end # # 22 ILE HG1- 48 VAL QG2 4.50 (# 2512:25 Preassigned 2.73, 4.40 A) &rst ixpk= 2512, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 321, 322, igr2= 756, 757, 758, &end # # 0 AMB 25-3:2513 48 VAL QG2 3.50 (# 2513:25 Single Ambig) &rst ixpk= 2513, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 237, 238, 239, igr2= 756, 757, 758, &end # # 68 LEU QD2 48 VAL QG2 3.50 (# 2515:25 Preassigned 2.65, 3.84 A) &rst ixpk= 2515, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1081,1082,1083, igr2= 756, 757, 758, &end # # 59 PHE HA 58 VAL QG1 5.50 (# 2516:25 Preassigned 4.13, 5.14 A) &rst ixpk= 2516, nxpk= 25, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 14 VAL HA 29 ALA QB 3.50 (# 2517:25 Preassigned 2.62, 3.43 A) &rst ixpk= 2517, nxpk= 25, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 426, 427, 428, &end # # 63 ASP HB3 59 VAL QG1 5.50 (# 2518:25 Preassigned 3.17, 4.46 A) &rst ixpk= 2518, nxpk= 25, iat= 992, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 0 AMB 25-3:2519 48 VAL QG1 5.50 (# 2519:25 Single Ambig) &rst ixpk= 2519, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 799,1087, igr2= 752, 753, 754, &end # # 0 AMB 25-3:2520 59 VAL QG1 5.50 (# 2520:25 Single Ambig) &rst ixpk= 2520, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 935, 915, igr2= 941, 942, 943, &end # # 63 ASP HN 59 VAL QG1 5.50 (# 2521:25 Preassigned 5.76, 6.83 A) &rst ixpk= 2521, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 59 VAL HA 59 VAL QG1 3.50 (# 2522:25 Preassigned 2.36, 2.99 A) &rst ixpk= 2522, nxpk= 25, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 941, 942, 943, &end # # 53 LYS QE 59 VAL QG1 4.50 (# 2523:25 Preassigned 1.95, 3.75 A) &rst ixpk= 2523, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 850, 851, igr2= 941, 942, 943, &end # # 57 ASP HB2 59 VAL QG1 5.50 (# 2524:25 Preassigned 4.69, 6.08 A) &rst ixpk= 2524, nxpk= 25, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 53 LYS HD+ 59 VAL QG1 4.50 (# 2525:25 Preassigned 2.51, 3.78 A) &rst ixpk= 2525, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 847, 848, igr2= 941, 942, 943, &end # # 49 LYS HN 48 VAL QG1 4.50 (# 2526:25 Preassigned 2.72, 3.65 A) &rst ixpk= 2526, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 752, 753, 754, &end # # 68 LEU HN 48 VAL QG1 5.50 (# 2527:25 Preassigned 5.95, 6.92 A) &rst ixpk= 2527, nxpk= 25, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 19 GLY HN 48 VAL QG1 5.50 (# 2528:25 Preassigned 3.32, 4.36 A) &rst ixpk= 2528, nxpk= 25, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 48 VAL HN 48 VAL QG1 5.50 (# 2529:25 Preassigned 4.37, 4.51 A) &rst ixpk= 2529, nxpk= 25, iat= 746, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 17 LYS HN 48 VAL QG1 5.50 (# 2530:25 Preassigned 3.34, 4.54 A) &rst ixpk= 2530, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 0 AMB 25-3:2531 48 VAL QG1 5.50 (# 2531:25 Single Ambig) &rst ixpk= 2531, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1053, 265, igr2= 752, 753, 754, &end # # 20 ASP HN 48 VAL QG1 5.50 (# 2532:25 Preassigned 4.15, 4.75 A) &rst ixpk= 2532, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 50 GLU HN 48 VAL QG1 4.50 (# 2533:25 Preassigned 2.78, 3.38 A) &rst ixpk= 2533, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 752, 753, 754, &end # # 20 ASP HB3 48 VAL QG1 5.50 (# 2534:25 Preassigned 4.07, 5.02 A) &rst ixpk= 2534, nxpk= 25, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 48 VAL HB 48 VAL QG1 3.50 (# 2535:25 Preassigned 2.42, 2.67 A) &rst ixpk= 2535, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 752, 753, 754, &end # # 51 VAL HB 48 VAL QG1 5.50 (# 2536:25 Unique 4.94, 5.52 A) &rst ixpk= 2536, nxpk= 25, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 66 LEU HB+ 48 VAL QG1 5.50 (# 2537:25 Unique 2.70, 5.75 A) &rst ixpk= 2537, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1038,1039, igr2= 752, 753, 754, &end # # 66 LEU HB- 48 VAL QG1 5.50 (# 2538:25 Preassigned 2.70, 5.75 A) &rst ixpk= 2538, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1038,1039, igr2= 752, 753, 754, &end # # 0 AMB 25-3:2539 48 VAL QG1 5.50 (# 2539:25 Single Ambig) &rst ixpk= 2539, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1075, 769, 770, igr2= 752, 753, 754, &end # # 51 VAL QG1 48 VAL QG1 5.50 (# 2540:25 Preassigned 4.10, 5.85 A) &rst ixpk= 2540, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 805, 806, 807, igr2= 752, 753, 754, &end # # 16 VAL QG1 48 VAL QG1 5.50 (# 2541:25 Preassigned 4.45, 5.93 A) &rst ixpk= 2541, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 233, 234, 235, igr2= 752, 753, 754, &end # # 0 AMB 25-3:2542 48 VAL QG1 3.50 (# 2542:25 Single Ambig) &rst ixpk= 2542, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1= 809, 810, 811,1043,1044,1045,1047,1048,1049,1043, 1044,1045,1047,1048,1049, igr2= 752, 753, 754, &end # # 0 AMB 25-3:2544 48 VAL QG1 5.50 (# 2544:25 Single Ambig) &rst ixpk= 2544, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1070,1036, igr2= 752, 753, 754, &end # # 17 LYS HA 48 VAL QG1 5.50 (# 2545:25 Preassigned 3.88, 4.95 A) &rst ixpk= 2545, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 51 VAL HA 48 VAL QG1 5.50 (# 2546:25 Preassigned 3.89, 4.40 A) &rst ixpk= 2546, nxpk= 25, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 65 LEU HA 59 VAL QG1 5.50 (# 2547:25 Preassigned 4.61, 5.26 A) &rst ixpk= 2547, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 0 AMB 25-3:2548 48 VAL QG1 2.80 (# 2548:25 Single Ambig) &rst ixpk= 2548, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 267, 748, igr2= 752, 753, 754, &end # # 66 LEU HG 48 VAL QG1 5.50 (# 2549:25 Preassigned 2.29, 4.82 A) &rst ixpk= 2549, nxpk= 25, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 18 ALA QB 48 VAL QG1 5.50 (# 2550:25 Preassigned 3.81, 5.43 A) &rst ixpk= 2550, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 269, 270, 271, igr2= 752, 753, 754, &end # # 29 VAL HA 28 ALA QB 5.50 (# 2554:25 Preassigned 4.88, 5.60 A) &rst ixpk= 2554, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 0 AMB 25-3:2555 29 ALA QB 5.50 (# 2555:25 Single Ambig) &rst ixpk= 2555, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 434, 174, igr2= 426, 427, 428, &end # # 29 VAL HB 28 ALA QB 5.50 (# 2556:25 Preassigned 4.22, 5.10 A) &rst ixpk= 2556, nxpk= 25, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 15 HID HD2 28 VAL QG2 7.00 (# 2558:25 Preassigned 5.70, 6.41 A) &rst ixpk= 2558, nxpk= 25, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 416, 417, 418, &end # # 28 VAL HN 28 VAL QG2 3.50 (# 2559:25 Preassigned 2.08, 2.97 A) &rst ixpk= 2559, nxpk= 25, iat= 406, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 416, 417, 418, &end # # 0 AMB 25-3:2561 0 AMB 25-1:2561 5.50 (# 2561:25 Double Ambig) &rst ixpk= 2561, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 663, 243, 647, igr2= 416, 417, 418, 756, 757, 758, &end # # 26 GLN HN 28 VAL QG2 5.50 (# 2562:25 Preassigned 5.99, 6.88 A) &rst ixpk= 2562, nxpk= 25, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 416, 417, 418, &end # # 29 ALA HN 28 VAL QG2 5.50 (# 2563:25 Preassigned 2.73, 3.47 A) &rst ixpk= 2563, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 416, 417, 418, &end # # 26 GLN HE21 0 AMB 25-1:2564 5.50 (# 2564:25 Single Ambig) &rst ixpk= 2564, nxpk= 25, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 756, 757, 758, 416, 417, 418, &end # # 26 GLN HE22 0 AMB 25-1:2565 5.50 (# 2565:25 Single Ambig) &rst ixpk= 2565, nxpk= 25, iat= 387, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 416, 417, 418, 756, 757, 758, &end # # 41 VAL HA 28 VAL QG2 5.50 (# 2566:25 Preassigned 2.37, 3.55 A) &rst ixpk= 2566, nxpk= 25, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 416, 417, 418, &end # # 28 VAL HA 28 VAL QG2 3.50 (# 2567:25 Preassigned 3.77, 3.97 A) &rst ixpk= 2567, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 416, 417, 418, &end # # 28 GLU HA 27 VAL QG2 5.50 (# 2568:25 Preassigned 3.80, 4.79 A) &rst ixpk= 2568, nxpk= 25, iat= 393, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 416, 417, 418, &end # # 42 ALA HA 28 VAL QG2 5.50 (# 2569:25 Preassigned 2.78, 3.55 A) &rst ixpk= 2569, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 416, 417, 418, &end # # 28 VAL HB 28 VAL QG2 2.80 (# 2570:25 Preassigned 2.44, 2.66 A) &rst ixpk= 2570, nxpk= 25, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 416, 417, 418, &end # # 0 AMB 25-3:2571 28 VAL QG2 5.50 (# 2571:25 Single Ambig) &rst ixpk= 2571, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 379, 398, 399, igr2= 416, 417, 418, &end # # 0 AMB 25-3:2572 0 AMB 25-1:2572 3.50 (# 2572:25 Double Ambig) &rst ixpk= 2572, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 667, 668, 669,1038,1039, igr2= 416, 417, 418, 756, 757, 758, &end # # 29 ALA QB 28 VAL QG2 5.50 (# 2575:25 Preassigned 3.26, 5.05 A) &rst ixpk= 2575, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 426, 427, 428, igr2= 416, 417, 418, &end # # 60 ASN HN 59 VAL QG1 5.50 (# 2577:25 Preassigned 3.66, 4.38 A) &rst ixpk= 2577, nxpk= 25, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 10 ASN HA 59 VAL QG1 5.50 (# 2578:25 Preassigned 4.31, 5.33 A) &rst ixpk= 2578, nxpk= 25, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 0 AMB 25-3:2579 59 VAL QG1 5.50 (# 2579:25 Single Ambig) &rst ixpk= 2579, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 905, 953, igr2= 941, 942, 943, &end # # 54 LYS HN 14 VAL QG1 5.50 (# 2580:25 Preassigned 5.19, 6.32 A) &rst ixpk= 2580, nxpk= 25, iat= 859, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 200, 201, 202, &end # # 0 AMB 25-3:2581 14 VAL QG1 5.50 (# 2581:25 Single Ambig) &rst ixpk= 2581, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 243, 815, igr2= 200, 201, 202, &end # # 53 LYS HN 14 VAL QG1 5.50 (# 2584:25 Preassigned 4.85, 5.73 A) &rst ixpk= 2584, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 200, 201, 202, &end # # 4 SER HB3 64 VAL QG2 5.50 (# 2590:25 Unique 6.30, 6.85 A) &rst ixpk= 2590, nxpk= 25, iat= 39, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1009,1010,1011, &end # # 64 VAL HN 64 VAL QG2 4.50 (# 2592:25 Preassigned 1.93, 2.77 A) &rst ixpk= 2592, nxpk= 25, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1009,1010,1011, &end # # 64 VAL HA 64 VAL QG2 3.50 (# 2593:25 Preassigned 3.79, 3.97 A) &rst ixpk= 2593, nxpk= 25, iat=1001, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1009,1010,1011, &end # # 64 VAL HB 64 VAL QG2 2.80 (# 2594:25 Preassigned 2.41, 2.66 A) &rst ixpk= 2594, nxpk= 25, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1009,1010,1011, &end # # 16 VAL HN 14 VAL QG2 5.50 (# 2595:25 Preassigned 5.35, 5.74 A) &rst ixpk= 2595, nxpk= 25, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 204, 205, 206, &end # # 14 VAL HN 14 VAL QG2 4.50 (# 2596:25 Preassigned 3.19, 3.93 A) &rst ixpk= 2596, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 204, 205, 206, &end # # 15 HID HN 14 VAL QG2 5.50 (# 2597:25 Preassigned 4.23, 4.85 A) &rst ixpk= 2597, nxpk= 25, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 204, 205, 206, &end # # 14 VAL HA 14 VAL QG2 3.50 (# 2599:25 Preassigned 2.44, 3.12 A) &rst ixpk= 2599, nxpk= 25, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 204, 205, 206, &end # # 55 GLU HA 14 VAL QG2 4.50 (# 2600:25 Preassigned 2.39, 3.47 A) &rst ixpk= 2600, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 204, 205, 206, &end # # 55 GLU HG+ 14 VAL QG2 4.50 (# 2601:25 Preassigned 2.62, 4.60 A) &rst ixpk= 2601, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 888, 889, igr2= 204, 205, 206, &end # # 59 VAL HB 59 VAL QG1 5.50 (# 2602:25 Preassigned 2.40, 2.63 A) &rst ixpk= 2602, nxpk= 25, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 11 LEU HB3 14 VAL QG2 4.50 (# 2603:25 Preassigned 2.64, 4.04 A) &rst ixpk= 2603, nxpk= 25, iat= 134, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 204, 205, 206, &end # # 29 ALA QB 14 VAL QG2 5.50 (# 2604:25 Preassigned 2.65, 4.31 A) &rst ixpk= 2604, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 426, 427, 428, igr2= 204, 205, 206, &end # # 11 LEU QD- 14 VAL QG2 2.80 (# 2605:25 Preassigned 2.32, 4.20 A) &rst ixpk= 2605, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 138, 139, 140, 142, 143, 144, igr2= 204, 205, 206, &end # # 72 SER HN 71 THR QG2 5.50 (# 2606:25 Preassigned 3.30, 5.62 A) &rst ixpk= 2606, nxpk= 25, iat=1112, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1129,1130,1131, &end # # 72 THR HB 72 THR QG2 4.50 (# 2607:25 Preassigned 2.35, 2.66 A) &rst ixpk= 2607, nxpk= 25, iat=1127, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1129,1130,1131, &end # # 72 THR HA 72 THR QG2 5.50 (# 2609:25 Preassigned 2.37, 2.99 A) &rst ixpk= 2609, nxpk= 25, iat=1125, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1129,1130,1131, &end # # 66 LEU HA 14 VAL QG1 7.00 (# 2612:25 Preassigned 6.77, 7.48 A) &rst ixpk= 2612, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 200, 201, 202, &end # # 54 LYS HA 14 VAL QG1 5.50 (# 2613:25 Preassigned 2.96, 4.20 A) &rst ixpk= 2613, nxpk= 25, iat= 861, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 200, 201, 202, &end # # 51 VAL HA 14 VAL QG1 5.50 (# 2614:25 Preassigned 5.47, 6.16 A) &rst ixpk= 2614, nxpk= 25, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 200, 201, 202, &end # # 14 VAL HB 14 VAL QG1 2.80 (# 2615:25 Preassigned 2.45, 2.67 A) &rst ixpk= 2615, nxpk= 25, iat= 198, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 200, 201, 202, &end # # 55 GLU HG- 14 VAL QG1 5.50 (# 2616:25 Preassigned 4.92, 6.04 A) &rst ixpk= 2616, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 888, 889, igr2= 200, 201, 202, &end # # 54 LYS QB 14 VAL QG1 5.50 (# 2617:25 Unique 4.69, 6.26 A) &rst ixpk= 2617, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 863, 864, igr2= 200, 201, 202, &end # # 28 VAL HA 14 VAL QG1 5.50 (# 2620:25 Preassigned 5.30, 6.11 A) &rst ixpk= 2620, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 200, 201, 202, &end # # 16 VAL QG1 14 VAL QG1 4.50 (# 2622:25 Preassigned 4.92, 6.11 A) &rst ixpk= 2622, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 233, 234, 235, igr2= 200, 201, 202, &end # # 20 ASP HB2 16 VAL QG1 5.50 (# 2624:25 Preassigned 4.66, 5.95 A) &rst ixpk= 2624, nxpk= 25, iat= 286, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 233, 234, 235, &end # # 0 AMB 25-3:2625 3 VAL QG1 5.50 (# 2625:25 Single Ambig) &rst ixpk= 2625, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 673, 34, igr2= 24, 25, 26, &end # # 17 LYS HN 16 VAL QG1 4.50 (# 2626:25 Preassigned 3.55, 4.32 A) &rst ixpk= 2626, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 233, 234, 235, &end # # 16 HID HN 15 VAL QG1 5.50 (# 2627:25 Preassigned 3.71, 4.83 A) &rst ixpk= 2627, nxpk= 25, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 233, 234, 235, &end # # 26 GLN HE21 16 VAL QG1 5.50 (# 2628:25 Preassigned 3.04, 4.01 A) &rst ixpk= 2628, nxpk= 25, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 233, 234, 235, &end # # 26 GLN HE22 16 VAL QG1 5.50 (# 2629:25 Preassigned 3.70, 4.53 A) &rst ixpk= 2629, nxpk= 25, iat= 387, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 233, 234, 235, &end # # 16 VAL HN 16 VAL QG1 4.50 (# 2630:25 Preassigned 3.35, 4.09 A) &rst ixpk= 2630, nxpk= 25, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 233, 234, 235, &end # # 16 HID HD2 15 VAL QG1 7.00 (# 2631:25 Preassigned 5.78, 6.98 A) &rst ixpk= 2631, nxpk= 25, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 233, 234, 235, &end # # 16 VAL HA 16 VAL QG1 3.50 (# 2632:25 Preassigned 2.31, 2.95 A) &rst ixpk= 2632, nxpk= 25, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 233, 234, 235, &end # # 28 VAL HA 16 VAL QG1 4.50 (# 2633:25 Preassigned 2.34, 3.42 A) &rst ixpk= 2633, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 233, 234, 235, &end # # 3 VAL HA 3 VAL QG1 3.50 (# 2635:25 Preassigned 2.38, 3.02 A) &rst ixpk= 2635, nxpk= 25, iat= 20, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 24, 25, 26, &end # # 42 ALA HA 3 VAL QG1 4.50 (# 2636:25 Preassigned 2.53, 3.95 A) &rst ixpk= 2636, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 24, 25, 26, &end # # 16 HID HB3 15 VAL QG1 5.50 (# 2637:25 Preassigned 4.63, 5.70 A) &rst ixpk= 2637, nxpk= 25, iat= 215, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 233, 234, 235, &end # # 0 AMB 25-3:2638 0 AMB 25-1:2638 4.50 (# 2638:25 Double Ambig) &rst ixpk= 2638, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1= 828, 829, 287, 214, igr2=1009,1010,1011, 233, 234, 235, &end # # 0 AMB 25-3:2639 16 VAL QG1 2.80 (# 2639:25 Single Ambig) &rst ixpk= 2639, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 231, 410, igr2= 233, 234, 235, &end # # 26 GLN HG- 16 VAL QG1 7.00 (# 2640:25 Preassigned 5.38, 7.14 A) &rst ixpk= 2640, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 381, 382, igr2= 233, 234, 235, &end # # 0 AMB 25-3:2641 0 AMB 25-1:2641 4.50 (# 2641:25 Double Ambig) &rst ixpk= 2641, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14, igr1=1038,1039,1038,1039, igr2= 24, 25, 26, 233, 234, 235, &end # # 0 AMB 25-3:2642 3 VAL QG1 4.50 (# 2642:25 Single Ambig) &rst ixpk= 2642, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1020,1038,1039, igr2= 24, 25, 26, &end # # 53 LYS HG+ 64 VAL QG2 4.50 (# 2643:25 Preassigned 2.75, 5.07 A) &rst ixpk= 2643, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 844, 845, igr2=1009,1010,1011, &end # # 44 ARG HG- 3 VAL QG1 5.50 (# 2644:25 Unique 3.26, 6.50 A) &rst ixpk= 2644, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 692, 693, igr2= 24, 25, 26, &end # # 53 LYS HG- 64 VAL QG2 3.50 (# 2645:25 Preassigned 2.75, 5.07 A) &rst ixpk= 2645, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 844, 845, igr2=1009,1010,1011, &end # # 0 AMB 25-3:2647 16 VAL QG1 2.80 (# 2647:25 Single Ambig) &rst ixpk= 2647, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 324, 325, 326, 752, 753, 754, igr2= 233, 234, 235, &end # # 68 LEU QD2 16 VAL QG1 4.50 (# 2648:25 Unique 4.99, 6.57 A) &rst ixpk= 2648, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1081,1082,1083, igr2= 233, 234, 235, &end # # 66 LEU HN 0 AMB 25-1:2649 5.50 (# 2649:25 Single Ambig) &rst ixpk= 2649, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 24, 25, 26,1009,1010,1011, &end # # 0 AMB 25-3:2650 0 AMB 25-1:2650 5.50 (# 2650:25 Double Ambig) &rst ixpk= 2650, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 36, 313, igr2= 24, 25, 26, 233, 234, 235,1009,1010,1011, &end # # 65 LEU HA 64 VAL QG2 5.50 (# 2652:25 Preassigned 4.15, 5.29 A) &rst ixpk= 2652, nxpk= 25, iat=1017, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1009,1010,1011, &end # # 0 AMB 25-3:2653 0 AMB 25-1:2653 5.50 (# 2653:25 Double Ambig) &rst ixpk= 2653, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 47, 196, igr2= 24, 25, 26, 233, 234, 235, &end # # 48 VAL HA 16 VAL QG1 5.50 (# 2654:25 Preassigned 6.08, 6.84 A) &rst ixpk= 2654, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 233, 234, 235, &end # # 18 ALA QB 51 VAL QG2 4.50 (# 2656:25 Preassigned 2.92, 5.65 A) &rst ixpk= 2656, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 269, 270, 271, igr2= 809, 810, 811, &end # # 19 GLY HN 51 VAL QG2 7.00 (# 2657:25 Preassigned 5.78, 6.44 A) &rst ixpk= 2657, nxpk= 25, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 809, 810, 811, &end # # 51 VAL HN 51 VAL QG2 4.50 (# 2658:25 Preassigned 2.41, 3.49 A) &rst ixpk= 2658, nxpk= 25, iat= 799, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 809, 810, 811, &end # # 18 ALA HN 51 VAL QG2 4.50 (# 2659:25 Preassigned 2.77, 3.77 A) &rst ixpk= 2659, nxpk= 25, iat= 265, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 809, 810, 811, &end # # 51 GLU HN 50 VAL QG2 5.50 (# 2660:25 Preassigned 4.36, 5.51 A) &rst ixpk= 2660, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 809, 810, 811, &end # # 53 LYS HN 51 VAL QG2 5.50 (# 2661:25 Preassigned 5.51, 5.73 A) &rst ixpk= 2661, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 809, 810, 811, &end # # 17 LYS HA 51 VAL QG2 3.50 (# 2662:25 Preassigned 2.19, 2.96 A) &rst ixpk= 2662, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 809, 810, 811, &end # # 51 GLU HA 50 VAL QG2 4.50 (# 2663:25 Preassigned 3.22, 4.58 A) &rst ixpk= 2663, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 809, 810, 811, &end # # 51 VAL HA 51 VAL QG2 3.50 (# 2664:25 Preassigned 2.64, 3.32 A) &rst ixpk= 2664, nxpk= 25, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 809, 810, 811, &end # # 18 ALA HA 51 VAL QG2 5.50 (# 2665:25 Preassigned 3.63, 4.52 A) &rst ixpk= 2665, nxpk= 25, iat= 267, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 809, 810, 811, &end # # 53 LYS HB3 14 VAL QG1 5.50 (# 2666:25 Preassigned 5.69, 6.60 A) &rst ixpk= 2666, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 200, 201, 202, &end # # 66 LEU HA 51 VAL QG2 5.50 (# 2667:25 Preassigned 4.18, 5.25 A) &rst ixpk= 2667, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 809, 810, 811, &end # # 51 VAL HB 51 VAL QG2 2.80 (# 2668:25 Preassigned 2.43, 2.66 A) &rst ixpk= 2668, nxpk= 25, iat= 803, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 809, 810, 811, &end # # 48 VAL QG1 51 VAL QG2 4.50 (# 2670:25 Preassigned 2.22, 3.60 A) &rst ixpk= 2670, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 752, 753, 754, igr2= 809, 810, 811, &end # # 65 LEU HN 64 VAL QG1 4.50 (# 2671:25 Preassigned 3.81, 4.49 A) &rst ixpk= 2671, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2=1005,1006,1007, &end # # 64 VAL HN 64 VAL QG1 5.50 (# 2672:25 Preassigned 2.55, 3.45 A) &rst ixpk= 2672, nxpk= 25, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1005,1006,1007, &end # # 0 AMB 25-3:2673 0 AMB 25-1:2673 4.50 (# 2673:25 Double Ambig) &rst ixpk= 2673, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 172,1034, igr2= 204, 205, 206,1005,1006,1007, &end # # 53 LYS HA 14 VAL QG2 5.50 (# 2674:25 Unique 5.46, 6.48 A) &rst ixpk= 2674, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 204, 205, 206, &end # # 64 VAL HA 64 VAL QG1 3.50 (# 2675:25 Preassigned 2.34, 2.99 A) &rst ixpk= 2675, nxpk= 25, iat=1001, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2=1005,1006,1007, &end # # 64 VAL HB 64 VAL QG1 2.80 (# 2677:25 Preassigned 2.42, 2.65 A) &rst ixpk= 2677, nxpk= 25, iat=1003, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2=1005,1006,1007, &end # # 52 LYS HG+ 64 VAL QG1 3.50 (# 2678:25 Preassigned 3.31, 5.22 A) &rst ixpk= 2678, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 822, 823, igr2=1005,1006,1007, &end # # 4 SER HA 64 VAL QG1 5.50 (# 2680:25 Preassigned 4.40, 5.30 A) &rst ixpk= 2680, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1005,1006,1007, &end # # 0 AMB 25-3:2681 0 AMB 25-1:2681 3.50 (# 2681:25 Double Ambig) &rst ixpk= 2681, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 822, 823,1019, igr2=1009,1010,1011, 24, 25, 26, &end # # 15 HID HN 51 VAL QG1 5.50 (# 2683:25 Preassigned 5.22, 6.04 A) &rst ixpk= 2683, nxpk= 25, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 805, 806, 807, &end # # 16 VAL HN 51 VAL QG1 4.50 (# 2684:25 Preassigned 4.25, 5.19 A) &rst ixpk= 2684, nxpk= 25, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 805, 806, 807, &end # # 16 VAL HA 51 VAL QG1 5.50 (# 2685:25 Unique 5.95, 6.69 A) &rst ixpk= 2685, nxpk= 25, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 805, 806, 807, &end # # 14 VAL HA 51 VAL QG1 5.50 (# 2686:25 Preassigned 5.45, 6.21 A) &rst ixpk= 2686, nxpk= 25, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 805, 806, 807, &end # # 0 AMB 25-3:2688 51 VAL QG1 5.50 (# 2688:25 Single Ambig) &rst ixpk= 2688, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 231, 410, igr2= 805, 806, 807, &end # # 0 AMB 25-3:2689 51 VAL QG1 5.50 (# 2689:25 Single Ambig) &rst ixpk= 2689, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14, igr1= 844, 845, 426, 427, 428, igr2= 805, 806, 807, &end # # 44 ARG QD 3 VAL QG1 5.50 (# 2690:25 Preassigned 3.21, 6.50 A) &rst ixpk= 2690, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 695, 696, igr2= 24, 25, 26, &end # # 43 ASP HN 3 VAL QG2 4.50 (# 2693:25 Preassigned 2.75, 3.70 A) &rst ixpk= 2693, nxpk= 25, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 28, 29, 30, &end # # 42 ALA HN 3 VAL QG2 5.50 (# 2694:25 Preassigned 5.66, 6.85 A) &rst ixpk= 2694, nxpk= 25, iat= 663, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 28, 29, 30, &end # # 66 LEU HN 3 VAL QG2 5.50 (# 2695:25 Preassigned 4.29, 5.16 A) &rst ixpk= 2695, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 28, 29, 30, &end # # 3 VAL HA 3 VAL QG2 4.50 (# 2696:25 Preassigned 2.61, 3.39 A) &rst ixpk= 2696, nxpk= 25, iat= 20, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 28, 29, 30, &end # # 42 ALA HA 3 VAL QG2 4.50 (# 2697:25 Preassigned 2.88, 4.08 A) &rst ixpk= 2697, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 28, 29, 30, &end # # 3 VAL HB 3 VAL QG2 3.50 (# 2699:25 Preassigned 2.44, 2.66 A) &rst ixpk= 2699, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 28, 29, 30, &end # # 66 LEU HB+ 3 VAL QG2 5.50 (# 2700:25 Preassigned 2.37, 3.66 A) &rst ixpk= 2700, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1038,1039, igr2= 28, 29, 30, &end # # 0 AMB 25-3:2701 3 VAL QG2 4.50 (# 2701:25 Single Ambig) &rst ixpk= 2701, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1038,1039, 667, 668, 669, igr2= 28, 29, 30, &end # # 0 AMB 25-3:2702 3 VAL QG2 5.50 (# 2702:25 Single Ambig) &rst ixpk= 2702, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 321, 322,1019, igr2= 28, 29, 30, &end # # 0 AMB 25-3:2705 3 VAL QG2 3.50 (# 2705:25 Single Ambig) &rst ixpk= 2705, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56, igr1= 412, 413, 414,1024,1025,1026,1028,1029,1030, igr2= 28, 29, 30, &end # # 4 SER HA 3 VAL QG2 7.00 (# 2706:25 Preassigned 6.52, 6.81 A) &rst ixpk= 2706, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 28, 29, 30, &end # # 68 LEU HB2 3 VAL QG2 5.50 (# 2708:25 Preassigned 4.79, 5.92 A) &rst ixpk= 2708, nxpk= 25, iat=1072, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 28, 29, 30, &end # # 68 LEU QD1 3 VAL QG2 5.50 (# 2709:25 Preassigned 2.50, 3.97 A) &rst ixpk= 2709, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1077,1078,1079, igr2= 28, 29, 30, &end # # 44 ARG HG- 3 VAL QG2 5.50 (# 2710:25 Preassigned 2.70, 4.62 A) &rst ixpk= 2710, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 692, 693, igr2= 28, 29, 30, &end # # 0 AMB 25-3:2746 42 ALA QB 4.50 (# 2746:25 Single Ambig) &rst ixpk= 2746, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 367, 673, igr2= 667, 668, 669, &end # # 42 ALA HN 42 ALA QB 3.50 (# 2747:25 Preassigned 2.41, 2.83 A) &rst ixpk= 2747, nxpk= 25, iat= 663, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 667, 668, 669, &end # # 26 GLN HN 42 ALA QB 4.50 (# 2748:25 Preassigned 2.42, 3.59 A) &rst ixpk= 2748, nxpk= 25, iat= 374, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 667, 668, 669, &end # # 44 ARG HN 42 ALA QB 4.50 (# 2749:25 Preassigned 2.50, 3.77 A) &rst ixpk= 2749, nxpk= 25, iat= 685, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 667, 668, 669, &end # # 22 ILE HA 42 ALA QB 5.50 (# 2750:25 Preassigned 4.74, 5.33 A) &rst ixpk= 2750, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 667, 668, 669, &end # # 42 VAL HA 41 ALA QB 5.50 (# 2751:25 Preassigned 4.52, 5.03 A) &rst ixpk= 2751, nxpk= 25, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 667, 668, 669, &end # # 42 ALA HA 42 ALA QB 3.50 (# 2752:25 Preassigned 2.44, 2.67 A) &rst ixpk= 2752, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 667, 668, 669, &end # # 25 GLY HA- 42 ALA QB 5.50 (# 2753:25 Preassigned 4.28, 5.89 A) &rst ixpk= 2753, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 369, 370, igr2= 667, 668, 669, &end # # 24 LYS HA 42 ALA QB 4.50 (# 2754:25 Preassigned 2.56, 3.50 A) &rst ixpk= 2754, nxpk= 25, iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 667, 668, 669, &end # # 0 AMB 25-3:2755 42 ALA QB 5.50 (# 2755:25 Single Ambig) &rst ixpk= 2755, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 378, 410, 337, 338, igr2= 667, 668, 669, &end # # 26 GLN HB3 42 ALA QB 5.50 (# 2756:25 Preassigned 2.94, 3.61 A) &rst ixpk= 2756, nxpk= 25, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 667, 668, 669, &end # # 22 ILE HG1- 42 ALA QB 4.50 (# 2757:25 Preassigned 3.02, 4.54 A) &rst ixpk= 2757, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 321, 322, igr2= 667, 668, 669, &end # # 28 VAL QG2 42 ALA QB 3.50 (# 2758:25 Preassigned 3.52, 5.07 A) &rst ixpk= 2758, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 416, 417, 418, igr2= 667, 668, 669, &end # # 0 AMB 25-3:2759 42 ALA QB 4.50 (# 2759:25 Single Ambig) &rst ixpk= 2759, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 657, 658, 659, igr2= 667, 668, 669, &end # # 22 ILE QG2 42 ALA QB 4.50 (# 2760:25 Preassigned 3.71, 5.31 A) &rst ixpk= 2760, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 317, 318, 319, igr2= 667, 668, 669, &end # # 0 AMB 25-3:2761 42 ALA QB 3.50 (# 2761:25 Single Ambig) &rst ixpk= 2761, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 324, 325, 326, 412, 413, 414, igr2= 667, 668, 669, &end # # 68 LEU QD2 42 ALA QB 5.50 (# 2762:25 Preassigned 5.22, 6.95 A) &rst ixpk= 2762, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1081,1082,1083, igr2= 667, 668, 669, &end # # 25 GLY HA+ 42 ALA QB 5.50 (# 2763:25 Preassigned 4.28, 5.89 A) &rst ixpk= 2763, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 369, 370, igr2= 667, 668, 669, &end # # 42 VAL HB 41 ALA QB 5.50 (# 2764:25 Preassigned 4.04, 4.96 A) &rst ixpk= 2764, nxpk= 25, iat= 651, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 667, 668, 669, &end # # 61 GLU HN 8 ALA QB 4.50 (# 2765:25 Preassigned 3.69, 4.61 A) &rst ixpk= 2765, nxpk= 25, iat= 965, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 102, 103, 104, &end # # 8 ALA HN 8 ALA QB 3.50 (# 2768:25 Preassigned 2.37, 2.87 A) &rst ixpk= 2768, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 102, 103, 104, &end # # 9 GLY HN 8 ALA QB 5.50 (# 2769:25 Preassigned 3.26, 3.94 A) &rst ixpk= 2769, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 102, 103, 104, &end # # 58 PHE HZ 8 ALA QB 4.50 (# 2770:25 Preassigned 4.40, 5.50 A) &rst ixpk= 2770, nxpk= 25, iat= 927, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 102, 103, 104, &end # # 0 AMB 25-3:2771 8 ALA QB 3.50 (# 2771:25 Single Ambig) &rst ixpk= 2771, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 953, 487, igr2= 102, 103, 104, &end # # 8 ALA HA 8 ALA QB 2.80 (# 2772:25 Preassigned 2.43, 2.65 A) &rst ixpk= 2772, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 102, 103, 104, &end # # 8 MET HA 7 ALA QB 4.50 (# 2773:25 Preassigned 4.56, 5.03 A) &rst ixpk= 2773, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 102, 103, 104, &end # # 9 GLY HA- 8 ALA QB 5.50 (# 2775:25 Preassigned 4.32, 5.24 A) &rst ixpk= 2775, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 110, 111, igr2= 102, 103, 104, &end # # 60 ASN HB+ 8 ALA QB 5.50 (# 2776:25 Preassigned 4.93, 5.94 A) &rst ixpk= 2776, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 955, 956, igr2= 102, 103, 104, &end # # 34 MET QE 8 ALA QB 5.50 (# 2777:25 Preassigned 2.46, 4.37 A) &rst ixpk= 2777, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 507, 508, 509, igr2= 102, 103, 104, &end # # 11 LEU HN 59 VAL QG2 5.50 (# 2779:25 Preassigned 2.51, 3.43 A) &rst ixpk= 2779, nxpk= 25, iat= 129, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 59 VAL HN 59 VAL QG2 3.50 (# 2780:25 Preassigned 2.51, 3.12 A) &rst ixpk= 2780, nxpk= 25, iat= 935, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 945, 946, 947, &end # # 0 AMB 25-3:2781 59 VAL QG2 5.50 (# 2781:25 Single Ambig) &rst ixpk= 2781, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 81, 925, 929, igr2= 945, 946, 947, &end # # 8 ALA HA 59 VAL QG2 5.50 (# 2782:25 Preassigned 4.52, 5.76 A) &rst ixpk= 2782, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 11 LEU HA 59 VAL QG2 5.50 (# 2783:25 Preassigned 3.13, 3.86 A) &rst ixpk= 2783, nxpk= 25, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 59 VAL HB 59 VAL QG2 3.50 (# 2784:25 Preassigned 2.43, 2.65 A) &rst ixpk= 2784, nxpk= 25, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 945, 946, 947, &end # # 11 LEU HB2 59 VAL QG2 4.50 (# 2785:25 Preassigned 2.45, 3.22 A) &rst ixpk= 2785, nxpk= 25, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 945, 946, 947, &end # # 60 ASN HN 59 VAL QG2 5.50 (# 2787:25 Preassigned 4.05, 4.78 A) &rst ixpk= 2787, nxpk= 25, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 9 GLY HN 59 VAL QG2 4.50 (# 2789:25 Preassigned 3.10, 4.24 A) &rst ixpk= 2789, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 945, 946, 947, &end # # 10 ASN HA 59 VAL QG2 5.50 (# 2790:25 Preassigned 2.37, 3.34 A) &rst ixpk= 2790, nxpk= 25, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 59 PHE HA 58 VAL QG2 5.50 (# 2791:25 Preassigned 3.15, 4.30 A) &rst ixpk= 2791, nxpk= 25, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 0 AMB 25-3:2792 59 VAL QG2 5.50 (# 2792:25 Single Ambig) &rst ixpk= 2792, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 953, 487, 905, igr2= 945, 946, 947, &end # # 59 VAL HA 59 VAL QG2 5.50 (# 2793:25 Preassigned 3.73, 3.96 A) &rst ixpk= 2793, nxpk= 25, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 9 GLY HA- 59 VAL QG2 5.50 (# 2794:25 Preassigned 3.32, 4.72 A) &rst ixpk= 2794, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 110, 111, igr2= 945, 946, 947, &end # # 53 LYS QE 59 VAL QG2 5.50 (# 2795:25 Preassigned 5.36, 6.65 A) &rst ixpk= 2795, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 850, 851, igr2= 945, 946, 947, &end # # 5 ILE HB 59 VAL QG2 5.50 (# 2796:25 Preassigned 4.47, 5.60 A) &rst ixpk= 2796, nxpk= 25, iat= 49, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 11 LEU HB3 59 VAL QG2 5.50 (# 2797:25 Preassigned 4.10, 4.78 A) &rst ixpk= 2797, nxpk= 25, iat= 134, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 11 LEU HG 59 VAL QG2 5.50 (# 2798:25 Preassigned 4.77, 5.66 A) &rst ixpk= 2798, nxpk= 25, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 945, 946, 947, &end # # 53 LYS HG- 59 VAL QG2 5.50 (# 2799:25 Preassigned 4.80, 6.44 A) &rst ixpk= 2799, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 844, 845, igr2= 945, 946, 947, &end # # 5 ILE QG2 59 VAL QG2 3.50 (# 2800:25 Preassigned 2.64, 4.59 A) &rst ixpk= 2800, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 51, 52, 53, igr2= 945, 946, 947, &end # # 0 AMB 25-3:2801 59 VAL QG2 2.80 (# 2801:25 Single Ambig) &rst ixpk= 2801, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.44, r4= 5.94, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 138, 139, 140, 142, 143, 144, igr2= 945, 946, 947, &end # # 11 LEU HA 5 ILE QG2 7.00 (# 2803:25 Preassigned 5.95, 6.85 A) &rst ixpk= 2803, nxpk= 25, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 51, 52, 53, &end # # 6 GLN HN 5 ILE QG2 4.50 (# 2804:25 Preassigned 2.13, 2.87 A) &rst ixpk= 2804, nxpk= 25, iat= 64, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 51, 52, 53, &end # # 62 GLY HN 5 ILE QG2 5.50 (# 2805:25 Preassigned 3.76, 5.00 A) &rst ixpk= 2805, nxpk= 25, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2806 5 ILE QG2 5.50 (# 2806:25 Single Ambig) &rst ixpk= 2806, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 45, 935, 115, igr2= 51, 52, 53, &end # # 63 ASP HN 5 ILE QG2 5.50 (# 2807:25 Preassigned 3.94, 4.90 A) &rst ixpk= 2807, nxpk= 25, iat= 987, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 9 GLY HN 5 ILE QG2 5.50 (# 2808:25 Preassigned 4.80, 5.50 A) &rst ixpk= 2808, nxpk= 25, iat= 108, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 7 MET HN 5 ILE QG2 3.50 (# 2809:25 Preassigned 1.89, 2.66 A) &rst ixpk= 2809, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 51, 52, 53, &end # # 8 ALA HA 5 ILE QG2 5.50 (# 2810:25 Preassigned 4.71, 5.24 A) &rst ixpk= 2810, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2811 5 ILE QG2 5.50 (# 2811:25 Single Ambig) &rst ixpk= 2811, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 937, 83, igr2= 51, 52, 53, &end # # 6 GLN HA 5 ILE QG2 5.50 (# 2812:25 Preassigned 4.00, 4.97 A) &rst ixpk= 2812, nxpk= 25, iat= 66, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 5 ILE HA 5 ILE QG2 3.50 (# 2813:25 Preassigned 2.50, 3.24 A) &rst ixpk= 2813, nxpk= 25, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 51, 52, 53, &end # # 61 GLU HA 5 ILE QG2 5.50 (# 2814:25 Preassigned 2.95, 4.31 A) &rst ixpk= 2814, nxpk= 25, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 63 ASP HB3 5 ILE QG2 5.50 (# 2815:25 Preassigned 3.59, 4.65 A) &rst ixpk= 2815, nxpk= 25, iat= 992, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 7 MET QG 5 ILE QG2 5.50 (# 2816:25 Preassigned 5.43, 6.51 A) &rst ixpk= 2816, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 88, 89, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2817 5 ILE QG2 5.50 (# 2817:25 Single Ambig) &rst ixpk= 2817, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 71, 72, 991, igr2= 51, 52, 53, &end # # 59 VAL HB 5 ILE QG2 5.50 (# 2818:25 Preassigned 2.08, 3.23 A) &rst ixpk= 2818, nxpk= 25, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2819 5 ILE QG2 2.80 (# 2819:25 Single Ambig) &rst ixpk= 2819, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 49, 85, 86, igr2= 51, 52, 53, &end # # 65 LEU HB3 5 ILE QG2 7.00 (# 2820:25 Preassigned 6.77, 7.34 A) &rst ixpk= 2820, nxpk= 25, iat=1020, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 51, 52, 53, &end # # 5 ILE HG1- 5 ILE QG2 4.50 (# 2821:25 Preassigned 2.25, 3.50 A) &rst ixpk= 2821, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 55, 56, igr2= 51, 52, 53, &end # # 65 LEU HB2 5 ILE QG2 7.00 (# 2823:25 Preassigned 5.34, 5.92 A) &rst ixpk= 2823, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 51, 52, 53, &end # # 5 ILE HG1+ 5 ILE QG2 3.50 (# 2824:25 Preassigned 2.25, 3.50 A) &rst ixpk= 2824, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 55, 56, igr2= 51, 52, 53, &end # # 5 ILE QD1 5 ILE QG2 3.50 (# 2825:25 Preassigned 2.31, 3.77 A) &rst ixpk= 2825, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 58, 59, 60, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2826 5 ILE QG2 3.50 (# 2826:25 Single Ambig) &rst ixpk= 2826, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2827 5 ILE QG2 5.50 (# 2827:25 Single Ambig) &rst ixpk= 2827, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 951, 965, igr2= 51, 52, 53, &end # # 7 MET HB+ 5 ILE QG2 5.50 (# 2828:25 Preassigned 3.53, 5.03 A) &rst ixpk= 2828, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 85, 86, igr2= 51, 52, 53, &end # # 0 AMB 25-3:2829 5 ILE QG2 5.50 (# 2829:25 Single Ambig) &rst ixpk= 2829, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 969, 456, igr2= 51, 52, 53, &end # # 32 GLU HN 30 ILE QG2 5.50 (# 2830:25 Preassigned 4.22, 5.40 A) &rst ixpk= 2830, nxpk= 25, iat= 470, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 38 ILE HN 30 ILE QG2 4.50 (# 2831:25 Preassigned 3.15, 3.68 A) &rst ixpk= 2831, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 438, 439, 440, &end # # 31 LEU HN 30 ILE QG2 4.50 (# 2832:25 Preassigned 2.58, 3.18 A) &rst ixpk= 2832, nxpk= 25, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 438, 439, 440, &end # # 30 ILE HN 30 ILE QG2 5.50 (# 2833:25 Preassigned 4.35, 4.79 A) &rst ixpk= 2833, nxpk= 25, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 0 AMB 25-3:2834 30 ILE QG2 5.50 (# 2834:25 Single Ambig) &rst ixpk= 2834, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 148, 628, igr2= 438, 439, 440, &end # # 0 AMB 25-3:2835 30 ILE QG2 7.00 (# 2835:25 Single Ambig) &rst ixpk= 2835, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 485, 580, igr2= 438, 439, 440, &end # # 13 LYS HN 30 ILE QG2 5.50 (# 2836:25 Preassigned 3.89, 4.88 A) &rst ixpk= 2836, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 12 TRP HE3 30 ILE QG2 4.50 (# 2837:25 Preassigned 2.34, 3.09 A) &rst ixpk= 2837, nxpk= 25, iat= 167, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 438, 439, 440, &end # # 12 TRP HD1 30 ILE QG2 5.50 (# 2839:25 Preassigned 5.72, 6.42 A) &rst ixpk= 2839, nxpk= 25, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 32 GLU HA 30 ILE QG2 5.50 (# 2840:25 Preassigned 4.60, 5.48 A) &rst ixpk= 2840, nxpk= 25, iat= 472, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 12 TRP HA 30 ILE QG2 7.00 (# 2841:25 Preassigned 5.44, 6.69 A) &rst ixpk= 2841, nxpk= 25, iat= 150, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 438, 439, 440, &end # # 39 PRO HA 30 ILE QG2 5.50 (# 2842:25 Preassigned 2.47, 3.67 A) &rst ixpk= 2842, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 30 ILE HA 30 ILE QG2 3.50 (# 2843:25 Preassigned 2.47, 3.11 A) &rst ixpk= 2843, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 438, 439, 440, &end # # 39 PRO HD+ 30 ILE QG2 5.50 (# 2844:25 Preassigned 4.10, 5.72 A) &rst ixpk= 2844, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 615, 616, igr2= 438, 439, 440, &end # # 12 TRP HB2 30 ILE QG2 5.50 (# 2845:25 Preassigned 3.40, 5.00 A) &rst ixpk= 2845, nxpk= 25, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 12 TRP HB3 30 ILE QG2 5.50 (# 2846:25 Preassigned 2.45, 3.73 A) &rst ixpk= 2846, nxpk= 25, iat= 153, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 35 BTL H5 30 ILE QG2 5.50 (# 2847:25 Preassigned 5.19, 5.83 A) &rst ixpk= 2847, nxpk= 25, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 0 AMB 25-3:2848 30 ILE QG2 4.50 (# 2848:25 Single Ambig) &rst ixpk= 2848, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 587, 588, 185, 186, igr2= 438, 439, 440, &end # # 0 AMB 25-3:2849 30 ILE QG2 4.50 (# 2849:25 Single Ambig) &rst ixpk= 2849, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 584, 585, 599, igr2= 438, 439, 440, &end # # 30 ILE HB 30 ILE QG2 2.80 (# 2850:25 Preassigned 2.44, 2.67 A) &rst ixpk= 2850, nxpk= 25, iat= 436, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 438, 439, 440, &end # # 30 ILE HG1+ 30 ILE QG2 4.50 (# 2851:25 Preassigned 2.62, 3.58 A) &rst ixpk= 2851, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 442, 443, igr2= 438, 439, 440, &end # # 31 LEU HB2 30 ILE QG2 5.50 (# 2852:25 Preassigned 4.33, 5.05 A) &rst ixpk= 2852, nxpk= 25, iat= 455, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 40 ILE QD1 30 ILE QG2 4.50 (# 2855:25 Preassigned 5.45, 6.98 A) &rst ixpk= 2855, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 641, 642, 643, igr2= 438, 439, 440, &end # # 32 GLU HB3 30 ILE QG2 5.50 (# 2856:25 Unique 5.72, 6.92 A) &rst ixpk= 2856, nxpk= 25, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 22 ILE HG1+ 22 ILE QG2 3.50 (# 2857:25 Preassigned 2.52, 3.57 A) &rst ixpk= 2857, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 321, 322, igr2= 317, 318, 319, &end # # 0 AMB 25-3:2858 28 VAL QG1 7.00 (# 2858:25 Single Ambig) &rst ixpk= 2858, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 673, 367, igr2= 412, 413, 414, &end # # 17 LYS HN 16 VAL QG2 5.50 (# 2859:25 Preassigned 3.91, 4.71 A) &rst ixpk= 2859, nxpk= 25, iat= 243, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 237, 238, 239, &end # # 16 HID HN 15 VAL QG2 5.50 (# 2860:25 Preassigned 2.63, 3.69 A) &rst ixpk= 2860, nxpk= 25, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 237, 238, 239, &end # # 16 VAL HN 16 VAL QG2 3.50 (# 2861:25 Preassigned 2.23, 2.91 A) &rst ixpk= 2861, nxpk= 25, iat= 227, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 237, 238, 239, &end # # 0 AMB 25-3:2862 16 VAL QG2 4.50 (# 2862:25 Single Ambig) &rst ixpk= 2862, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 229, 212, igr2= 237, 238, 239, &end # # 17 LYS HA 16 VAL QG2 5.50 (# 2863:25 Preassigned 4.17, 5.26 A) &rst ixpk= 2863, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 237, 238, 239, &end # # 14 VAL HA 16 VAL QG2 5.50 (# 2864:25 Preassigned 4.05, 4.96 A) &rst ixpk= 2864, nxpk= 25, iat= 196, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 237, 238, 239, &end # # 0 AMB 25-3:2865 16 VAL QG2 5.50 (# 2865:25 Single Ambig) &rst ixpk= 2865, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 803, 198, igr2= 237, 238, 239, &end # # 28 VAL HA 16 VAL QG2 5.50 (# 2866:25 Preassigned 3.44, 4.49 A) &rst ixpk= 2866, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 237, 238, 239, &end # # 0 AMB 25-3:2867 16 VAL QG2 5.50 (# 2867:25 Single Ambig) &rst ixpk= 2867, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 214, 287, igr2= 237, 238, 239, &end # # 0 AMB 25-3:2868 16 VAL QG2 2.80 (# 2868:25 Single Ambig) &rst ixpk= 2868, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 231, 410, igr2= 237, 238, 239, &end # # 29 ALA QB 16 VAL QG2 5.50 (# 2869:25 Preassigned 3.94, 5.75 A) &rst ixpk= 2869, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 426, 427, 428, igr2= 237, 238, 239, &end # # 17 LYS HG- 16 VAL QG2 7.00 (# 2870:25 Unique 5.53, 6.75 A) &rst ixpk= 2870, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 250, 251, igr2= 237, 238, 239, &end # # 0 AMB 25-3:2871 16 VAL QG2 3.50 (# 2871:25 Single Ambig) &rst ixpk= 2871, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 805, 806, 807, 200, 201, 202, igr2= 237, 238, 239, &end # # 48 VAL QG2 16 VAL QG2 4.50 (# 2873:25 Preassigned 3.24, 5.39 A) &rst ixpk= 2873, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 756, 757, 758, igr2= 237, 238, 239, &end # # 42 ALA HA 22 ILE QG2 5.50 (# 2875:25 Unique 5.21, 6.45 A) &rst ixpk= 2875, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 0 AMB 25-3:2876 22 ILE QG2 4.50 (# 2876:25 Single Ambig) &rst ixpk= 2876, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 311, 746, igr2= 317, 318, 319, &end # # 0 AMB 25-3:2877 22 ILE QG2 5.50 (# 2877:25 Single Ambig) &rst ixpk= 2877, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 294, 243, 663, igr2= 317, 318, 319, &end # # 0 AMB 25-3:2878 22 ILE QG2 5.50 (# 2878:25 Single Ambig) &rst ixpk= 2878, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 330, 720, igr2= 317, 318, 319, &end # # 26 GLN HE21 22 ILE QG2 5.50 (# 2879:25 Preassigned 2.26, 3.46 A) &rst ixpk= 2879, nxpk= 25, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 26 GLN HE22 22 ILE QG2 5.50 (# 2880:25 Preassigned 2.55, 4.36 A) &rst ixpk= 2880, nxpk= 25, iat= 387, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 22 ILE HA 22 ILE QG2 3.50 (# 2881:25 Preassigned 2.39, 3.10 A) &rst ixpk= 2881, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 317, 318, 319, &end # # 16 VAL HA 22 ILE QG2 5.50 (# 2882:25 Preassigned 4.60, 4.80 A) &rst ixpk= 2882, nxpk= 25, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 20 ASP HA 22 ILE QG2 5.50 (# 2883:25 Preassigned 5.38, 6.42 A) &rst ixpk= 2883, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 20 ASP HB3 22 ILE QG2 5.50 (# 2884:25 Preassigned 3.43, 4.41 A) &rst ixpk= 2884, nxpk= 25, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 20 ASP HB2 22 ILE QG2 5.50 (# 2885:25 Preassigned 5.06, 5.93 A) &rst ixpk= 2885, nxpk= 25, iat= 286, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 0 AMB 25-3:2886 22 ILE QG2 4.50 (# 2886:25 Single Ambig) &rst ixpk= 2886, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 410, 231, 301, 302, igr2= 317, 318, 319, &end # # 26 GLN HB3 22 ILE QG2 5.50 (# 2887:25 Preassigned 4.17, 4.95 A) &rst ixpk= 2887, nxpk= 25, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 317, 318, 319, &end # # 22 ILE HB 22 ILE QG2 2.80 (# 2888:25 Preassigned 2.38, 2.64 A) &rst ixpk= 2888, nxpk= 25, iat= 315, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 317, 318, 319, &end # # 22 ILE HG1- 22 ILE QG2 4.50 (# 2889:25 Preassigned 2.52, 3.57 A) &rst ixpk= 2889, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 321, 322, igr2= 317, 318, 319, &end # # 48 VAL QG2 22 ILE QG2 2.80 (# 2890:25 Preassigned 2.34, 3.68 A) &rst ixpk= 2890, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr1= 756, 757, 758, igr2= 317, 318, 319, &end # # 0 AMB 25-3:2891 22 ILE QG2 4.50 (# 2891:25 Single Ambig) &rst ixpk= 2891, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 296, 729, igr2= 317, 318, 319, &end # # 66 LEU HB+ 28 VAL QG1 5.50 (# 2892:25 Unique 5.52, 6.86 A) &rst ixpk= 2892, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1038,1039, igr2= 412, 413, 414, &end # # 68 LEU QD2 22 ILE QG2 4.50 (# 2894:25 Preassigned 4.66, 5.85 A) &rst ixpk= 2894, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1=1081,1082,1083, igr2= 317, 318, 319, &end # # 29 ALA HA 28 VAL QG1 7.00 (# 2895:25 Preassigned 6.68, 6.96 A) &rst ixpk= 2895, nxpk= 25, iat= 424, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 412, 413, 414, &end # # 23 GLU HB3 22 ILE QG2 7.00 (# 2896:25 Preassigned 6.14, 6.99 A) &rst ixpk= 2896, nxpk= 25, iat= 335, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 317, 318, 319, &end # # 22 ILE HG1- 28 VAL QG1 5.50 (# 2898:25 Preassigned 4.64, 5.45 A) &rst ixpk= 2898, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 321, 322, igr2= 412, 413, 414, &end # # 28 VAL HN 28 VAL QG1 4.50 (# 2899:25 Preassigned 2.95, 3.85 A) &rst ixpk= 2899, nxpk= 25, iat= 406, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 412, 413, 414, &end # # 42 ALA HN 28 VAL QG1 5.50 (# 2900:25 Preassigned 2.52, 3.57 A) &rst ixpk= 2900, nxpk= 25, iat= 663, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 412, 413, 414, &end # # 15 HID HN 28 VAL QG1 5.50 (# 2901:25 Preassigned 5.47, 6.19 A) &rst ixpk= 2901, nxpk= 25, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 412, 413, 414, &end # # 29 ALA HN 28 VAL QG1 4.50 (# 2902:25 Preassigned 4.72, 5.19 A) &rst ixpk= 2902, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 412, 413, 414, &end # # 0 AMB 25-3:2904 28 VAL QG1 5.50 (# 2904:25 Single Ambig) &rst ixpk= 2904, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 649, 229, igr2= 412, 413, 414, &end # # 28 VAL HA 28 VAL QG1 4.50 (# 2905:25 Preassigned 2.38, 3.06 A) &rst ixpk= 2905, nxpk= 25, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 412, 413, 414, &end # # 28 GLU HA 27 VAL QG1 5.50 (# 2906:25 Preassigned 4.02, 5.03 A) &rst ixpk= 2906, nxpk= 25, iat= 393, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 412, 413, 414, &end # # 42 ALA HA 28 VAL QG1 5.50 (# 2907:25 Preassigned 3.04, 3.95 A) &rst ixpk= 2907, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 412, 413, 414, &end # # 28 VAL HB 28 VAL QG1 2.80 (# 2908:25 Preassigned 2.40, 2.66 A) &rst ixpk= 2908, nxpk= 25, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 412, 413, 414, &end # # 28 GLU HG- 27 VAL QG1 5.50 (# 2909:25 Preassigned 5.68, 6.51 A) &rst ixpk= 2909, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 398, 399, igr2= 412, 413, 414, &end # # 0 AMB 25-3:2910 28 VAL QG1 7.00 (# 2910:25 Single Ambig) &rst ixpk= 2910, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 651, 22, igr2= 412, 413, 414, &end # # 0 AMB 25-3:2911 28 VAL QG1 5.50 (# 2911:25 Single Ambig) &rst ixpk= 2911, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1038,1039, 632, igr2= 412, 413, 414, &end # # 29 ALA QB 28 VAL QG1 5.50 (# 2912:25 Preassigned 6.48, 7.23 A) &rst ixpk= 2912, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 426, 427, 428, igr2= 412, 413, 414, &end # # 73 GLN HN 72 THR HB 5.50 (# 2916:25 Preassigned 2.39, 3.20 A) &rst ixpk= 2916, nxpk= 25, iat=1137,1127, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 72 THR HA 72 THR HB 5.50 (# 2917:25 Preassigned 2.47, 2.60 A) &rst ixpk= 2917, nxpk= 25, iat=1125,1127, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 GLN HA 72 THR HB 7.00 (# 2918:25 Preassigned 4.02, 4.62 A) &rst ixpk= 2918, nxpk= 25, iat=1139,1127, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 72 THR QG2 72 THR HB 4.50 (# 2920:25 Preassigned 2.35, 2.66 A) &rst ixpk= 2920, nxpk= 25, iat= -1,1127, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1129,1130,1131, &end # # 19 GLY HN 18 ALA QB 4.50 (# 2922:25 Preassigned 2.98, 3.85 A) &rst ixpk= 2922, nxpk= 25, iat= 275, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 269, 270, 271, &end # # 51 VAL HN 18 ALA QB 5.50 (# 2923:25 Preassigned 3.69, 5.01 A) &rst ixpk= 2923, nxpk= 25, iat= 799, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 269, 270, 271, &end # # 18 ALA HN 18 ALA QB 2.80 (# 2924:25 Preassigned 2.49, 2.89 A) &rst ixpk= 2924, nxpk= 25, iat= 265, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 269, 270, 271, &end # # 18 LYS HA 17 ALA QB 5.50 (# 2925:25 Preassigned 4.75, 5.22 A) &rst ixpk= 2925, nxpk= 25, iat= 245, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 269, 270, 271, &end # # 50 GLU HA 18 ALA QB 4.50 (# 2926:25 Preassigned 2.52, 3.71 A) &rst ixpk= 2926, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 269, 270, 271, &end # # 18 ALA HA 18 ALA QB 2.80 (# 2927:25 Preassigned 2.46, 2.66 A) &rst ixpk= 2927, nxpk= 25, iat= 267, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 269, 270, 271, &end # # 0 AMB 25-3:2928 18 ALA QB 5.50 (# 2928:25 Single Ambig) &rst ixpk= 2928, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 247, 248, 789, igr2= 269, 270, 271, &end # # 51 VAL QG2 18 ALA QB 4.50 (# 2929:25 Preassigned 2.92, 5.65 A) &rst ixpk= 2929, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 809, 810, 811, igr2= 269, 270, 271, &end # # 48 VAL QG1 18 ALA QB 4.50 (# 2930:25 Preassigned 3.81, 5.43 A) &rst ixpk= 2930, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 752, 753, 754, igr2= 269, 270, 271, &end # # 20 ASP HN 18 ALA QB 5.50 (# 2931:25 Preassigned 5.18, 5.43 A) &rst ixpk= 2931, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 269, 270, 271, &end # # 50 GLU HN 18 ALA QB 5.50 (# 2932:25 Preassigned 4.68, 5.71 A) &rst ixpk= 2932, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 269, 270, 271, &end # # 19 GLY HA- 18 ALA QB 5.50 (# 2933:25 Preassigned 4.32, 5.25 A) &rst ixpk= 2933, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 277, 278, igr2= 269, 270, 271, &end # # 48 VAL HB 18 ALA QB 5.50 (# 2934:25 Preassigned 5.19, 5.60 A) &rst ixpk= 2934, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 269, 270, 271, &end # # 0 AMB 25-3:2935 0 AMB 25-1:2935 5.50 (# 2935:25 Double Ambig) &rst ixpk= 2935, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 503, 504, 570, 571, igr2= 507, 508, 509, 574, 575, 576, &end # # 7 MET QG 36 MET QE 5.50 (# 2937:25 Preassigned 4.40, 5.73 A) &rst ixpk= 2937, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 88, 89, igr2= 574, 575, 576, &end # # 8 ALA QB 34 MET QE 5.50 (# 2940:25 Preassigned 2.46, 4.37 A) &rst ixpk= 2940, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 102, 103, 104, igr2= 507, 508, 509, &end # # 7 MET HN 7 MET QE 7.00 (# 2941:25 Preassigned 5.64, 6.92 A) &rst ixpk= 2941, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 92, 93, 94, &end # # 31 LEU HB3 7 MET QE 5.50 (# 2942:25 Preassigned 5.26, 6.63 A) &rst ixpk= 2942, nxpk= 25, iat= 456, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 0 AMB 25-3:2943 38 ILE QG2 5.50 (# 2943:25 Single Ambig) &rst ixpk= 2943, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 628, 647, igr2= 601, 602, 603, &end # # 38 ILE HN 38 ILE QG2 5.50 (# 2944:25 Preassigned 4.57, 4.85 A) &rst ixpk= 2944, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 601, 602, 603, &end # # 0 AMB 25-3:2945 38 ILE QG2 5.50 (# 2945:25 Single Ambig) &rst ixpk= 2945, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 451, 64, igr2= 601, 602, 603, &end # # 6 GLN HE21 38 ILE QG2 5.50 (# 2946:25 Preassigned 5.02, 5.76 A) &rst ixpk= 2946, nxpk= 25, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 601, 602, 603, &end # # 6 GLN HE22 38 ILE QG2 5.50 (# 2947:25 Preassigned 5.06, 6.02 A) &rst ixpk= 2947, nxpk= 25, iat= 77, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 601, 602, 603, &end # # 38 ILE HA 38 ILE QG2 3.50 (# 2948:25 Preassigned 2.47, 2.98 A) &rst ixpk= 2948, nxpk= 25, iat= 597, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 601, 602, 603, &end # # 0 AMB 25-3:2949 38 ILE QG2 5.50 (# 2949:25 Single Ambig) &rst ixpk= 2949, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 434, 582, igr2= 601, 602, 603, &end # # 39 PRO HD+ 38 ILE QG2 5.50 (# 2950:25 Preassigned 2.62, 4.13 A) &rst ixpk= 2950, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 615, 616, igr2= 601, 602, 603, &end # # 39 PRO HD- 38 ILE QG2 4.50 (# 2951:25 Preassigned 2.62, 4.13 A) &rst ixpk= 2951, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 615, 616, igr2= 601, 602, 603, &end # # 0 AMB 25-3:2952 38 ILE QG2 5.50 (# 2952:25 Single Ambig) &rst ixpk= 2952, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 71, 72, 621, 622, igr2= 601, 602, 603, &end # # 7 MET QG 38 ILE QG2 5.50 (# 2953:25 Preassigned 3.92, 5.96 A) &rst ixpk= 2953, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 88, 89, igr2= 601, 602, 603, &end # # 39 PRO HG- 38 ILE QG2 5.50 (# 2954:25 Preassigned 3.81, 5.36 A) &rst ixpk= 2954, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 618, 619, igr2= 601, 602, 603, &end # # 39 PRO HG+ 38 ILE QG2 5.50 (# 2955:25 Unique 3.81, 5.36 A) &rst ixpk= 2955, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 618, 619, igr2= 601, 602, 603, &end # # 38 ILE HB 38 ILE QG2 2.80 (# 2956:25 Preassigned 2.42, 2.66 A) &rst ixpk= 2956, nxpk= 25, iat= 599, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr2= 601, 602, 603, &end # # 0 AMB 25-3:2957 38 ILE QG2 5.50 (# 2957:25 Single Ambig) &rst ixpk= 2957, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 621, 622, 456, igr2= 601, 602, 603, &end # # 38 ILE HG1+ 38 ILE QG2 3.50 (# 2958:25 Preassigned 2.27, 3.54 A) &rst ixpk= 2958, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 605, 606, igr2= 601, 602, 603, &end # # 40 ILE HG1- 38 ILE QG2 5.50 (# 2959:25 Preassigned 4.43, 5.95 A) &rst ixpk= 2959, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 638, 639, igr2= 601, 602, 603, &end # # 38 ILE HG1- 38 ILE QG2 3.50 (# 2960:25 Preassigned 2.27, 3.54 A) &rst ixpk= 2960, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 605, 606, igr2= 601, 602, 603, &end # # 30 ILE QG2 38 ILE QG2 5.50 (# 2961:25 Preassigned 5.82, 7.43 A) &rst ixpk= 2961, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 438, 439, 440, igr2= 601, 602, 603, &end # # 0 AMB 25-3:2962 38 ILE QG2 4.50 (# 2962:25 Single Ambig) &rst ixpk= 2962, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 601, 602, 603, &end # # 40 ILE HA 38 ILE QG2 5.50 (# 2963:25 Preassigned 4.53, 5.66 A) &rst ixpk= 2963, nxpk= 25, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 601, 602, 603, &end # # 49 LYS HN 47 ILE QG2 5.50 (# 2964:25 Preassigned 4.46, 5.90 A) &rst ixpk= 2964, nxpk= 25, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 0 AMB 25-3:2965 0 AMB 25-1:2965 5.50 (# 2965:25 Double Ambig) &rst ixpk= 2965, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 275, 64, igr2= 733, 734, 735, 634, 635, 636, &end # # 0 AMB 25-3:2966 0 AMB 25-1:2966 5.50 (# 2966:25 Double Ambig) &rst ixpk= 2966, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1087, 406, igr2= 733, 734, 735, 634, 635, 636, &end # # 48 VAL HN 47 ILE QG2 4.50 (# 2967:25 Preassigned 2.83, 3.50 A) &rst ixpk= 2967, nxpk= 25, iat= 746, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 733, 734, 735, &end # # 47 ILE HN 47 ILE QG2 5.50 (# 2968:25 Preassigned 4.11, 4.62 A) &rst ixpk= 2968, nxpk= 25, iat= 727, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 0 AMB 25-3:2969 47 ILE QG2 3.50 (# 2969:25 Single Ambig) &rst ixpk= 2969, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 729, 296, igr2= 733, 734, 735, &end # # 19 GLY HA+ 47 ILE QG2 5.50 (# 2970:25 Preassigned 2.73, 3.97 A) &rst ixpk= 2970, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 277, 278, igr2= 733, 734, 735, &end # # 69 SER QB 47 ILE QG2 5.50 (# 2971:25 Preassigned 3.03, 5.17 A) &rst ixpk= 2971, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1091,1092, igr2= 733, 734, 735, &end # # 48 VAL HA 47 ILE QG2 5.50 (# 2972:25 Preassigned 4.42, 5.35 A) &rst ixpk= 2972, nxpk= 25, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 48 VAL HB 47 ILE QG2 5.50 (# 2973:25 Unique 4.24, 4.97 A) &rst ixpk= 2973, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 0 AMB 25-3:2974 0 AMB 25-1:2974 3.50 (# 2974:25 Double Ambig) &rst ixpk= 2974, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44, igr1= 737, 738, 55, 56, igr2= 733, 734, 735, 634, 635, 636, &end # # 20 ASP HN 47 ILE QG2 5.50 (# 2975:25 Preassigned 3.09, 4.88 A) &rst ixpk= 2975, nxpk= 25, iat= 282, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 18 ALA HA 47 ILE QG2 5.50 (# 2976:25 Preassigned 5.06, 6.20 A) &rst ixpk= 2976, nxpk= 25, iat= 267, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 19 GLY HA- 47 ILE QG2 4.50 (# 2977:25 Preassigned 2.73, 3.97 A) &rst ixpk= 2977, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 277, 278, igr2= 733, 734, 735, &end # # 21 GLN QB 47 ILE QG2 5.50 (# 2978:25 Preassigned 3.90, 6.20 A) &rst ixpk= 2978, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 298, 299, igr2= 733, 734, 735, &end # # 33 SER HG 0 AMB 25-1:2979 5.50 (# 2979:25 Single Ambig) &rst ixpk= 2979, nxpk= 25, iat= 492, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 507, 508, 509, 574, 575, 576, &end # # 9 GLY HA- 36 MET QE 5.50 (# 2980:25 Preassigned 6.68, 7.36 A) &rst ixpk= 2980, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 110, 111, igr2= 574, 575, 576, &end # # 7 MET QG 7 MET QE 4.50 (# 2981:25 Preassigned 2.44, 3.35 A) &rst ixpk= 2981, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 88, 89, igr2= 92, 93, 94, &end # # 34 MET HG+ 34 MET QE 5.50 (# 2982:25 Preassigned 2.49, 3.25 A) &rst ixpk= 2982, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 503, 504, igr2= 507, 508, 509, &end # # 0 AMB 25-3:2984 0 AMB 25-1:2984 5.50 (# 2984:25 Double Ambig) &rst ixpk= 2984, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 485, 580, igr2= 574, 575, 576, 507, 508, 509, &end # # 0 AMB 25-3:2985 0 AMB 25-1:2985 5.50 (# 2985:25 Double Ambig) &rst ixpk= 2985, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 108, 563, igr2= 507, 508, 509, 574, 575, 576, &end # # 0 AMB 25-3:2986 0 AMB 25-1:2986 5.50 (# 2986:25 Double Ambig) &rst ixpk= 2986, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 100, 565, igr2= 507, 508, 509, 574, 575, 576, &end # # 33 SER HB3 36 MET QE 5.50 (# 2987:25 Preassigned 2.41, 3.31 A) &rst ixpk= 2987, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 574, 575, 576, &end # # 38 ILE HG1+ 36 MET QE 5.50 (# 2988:25 Preassigned 4.41, 6.05 A) &rst ixpk= 2988, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 605, 606, igr2= 574, 575, 576, &end # # 38 ILE HG1- 36 MET QE 5.50 (# 2990:25 Preassigned 4.41, 6.05 A) &rst ixpk= 2990, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 605, 606, igr2= 574, 575, 576, &end # # 38 ILE QD1 36 MET QE 5.50 (# 2993:25 Preassigned 2.92, 5.47 A) &rst ixpk= 2993, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 608, 609, 610, igr2= 574, 575, 576, &end # # 34 MET HN 34 MET QE 5.50 (# 2995:25 Preassigned 3.59, 4.54 A) &rst ixpk= 2995, nxpk= 25, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 507, 508, 509, &end # # 9 GLY HA+ 34 MET QE 5.50 (# 2996:25 Unique 2.37, 4.24 A) &rst ixpk= 2996, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 110, 111, igr2= 507, 508, 509, &end # # 33 SER HB3 36 MET QE 5.50 (# 2997:25 Preassigned 2.41, 3.31 A) &rst ixpk= 2997, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 574, 575, 576, &end # # 8 ALA QB 34 MET QE 5.50 (# 2998:25 Preassigned 2.46, 4.37 A) &rst ixpk= 2998, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 102, 103, 104, igr2= 507, 508, 509, &end # # 38 ILE QD1 36 MET QE 5.50 (# 2999:25 Preassigned 2.92, 5.47 A) &rst ixpk= 2999, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 608, 609, 610, igr2= 574, 575, 576, &end # # 10 ASN HB2 34 MET QE 5.50 (# 3001:25 Preassigned 5.84, 6.79 A) &rst ixpk= 3001, nxpk= 25, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 507, 508, 509, &end # # 8 ALA HA 7 MET QE 7.00 (# 3003:25 Preassigned 4.89, 5.93 A) &rst ixpk= 3003, nxpk= 25, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 92, 93, 94, &end # # 33 SER HB2 7 MET QE 5.50 (# 3004:25 Preassigned 3.24, 4.38 A) &rst ixpk= 3004, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 38 ILE HG1+ 7 MET QE 5.50 (# 3006:25 Preassigned 3.96, 6.11 A) &rst ixpk= 3006, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 605, 606, igr2= 92, 93, 94, &end # # 38 ILE HG1- 7 MET QE 5.50 (# 3007:25 Preassigned 3.96, 6.11 A) &rst ixpk= 3007, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 605, 606, igr2= 92, 93, 94, &end # # 38 ILE QD1 7 MET QE 4.50 (# 3009:25 Preassigned 2.69, 4.55 A) &rst ixpk= 3009, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 608, 609, 610, igr2= 92, 93, 94, &end # # 34 MET HN 7 MET QE 5.50 (# 3010:25 Unique 5.39, 6.52 A) &rst ixpk= 3010, nxpk= 25, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 8 ALA HN 7 MET QE 5.50 (# 3011:25 Preassigned 2.84, 3.79 A) &rst ixpk= 3011, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 7 MET HA 7 MET QE 5.50 (# 3012:25 Preassigned 4.15, 4.99 A) &rst ixpk= 3012, nxpk= 25, iat= 83, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 33 SER HB3 7 MET QE 5.50 (# 3013:25 Preassigned 2.13, 2.97 A) &rst ixpk= 3013, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 0 AMB 25-3:3015 7 MET QE 5.50 (# 3015:25 Single Ambig) &rst ixpk= 3015, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, igr2= 92, 93, 94, &end # # 0 AMB 25-3:3017 7 MET QE 4.50 (# 3017:25 Single Ambig) &rst ixpk= 3017, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 567, 500, 501, igr2= 92, 93, 94, &end # # 43 ASP HN 40 ILE QG2 5.50 (# 3018:25 Preassigned 5.25, 6.24 A) &rst ixpk= 3018, nxpk= 25, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 634, 635, 636, &end # # 0 AMB 25-3:3020 40 ILE QG2 4.50 (# 3020:25 Single Ambig) &rst ixpk= 3020, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 647, 628, igr2= 634, 635, 636, &end # # 29 ALA HN 40 ILE QG2 5.50 (# 3021:25 Preassigned 3.89, 4.83 A) &rst ixpk= 3021, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 634, 635, 636, &end # # 0 AMB 25-3:3022 40 ILE QG2 5.50 (# 3022:25 Single Ambig) &rst ixpk= 3022, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 22, 651, igr2= 634, 635, 636, &end # # 40 ILE HG1+ 40 ILE QG2 3.50 (# 3023:25 Preassigned 2.43, 3.50 A) &rst ixpk= 3023, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 638, 639, igr2= 634, 635, 636, &end # # 4 SER HN 40 ILE QG2 7.00 (# 3024:25 Preassigned 5.63, 6.16 A) &rst ixpk= 3024, nxpk= 25, iat= 34, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 634, 635, 636, &end # # 41 VAL HA 40 ILE QG2 5.50 (# 3025:25 Preassigned 4.25, 5.33 A) &rst ixpk= 3025, nxpk= 25, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 634, 635, 636, &end # # 20 ASP HA 47 ILE QG2 5.50 (# 3026:25 Preassigned 3.72, 5.46 A) &rst ixpk= 3026, nxpk= 25, iat= 284, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 40 ILE HA 40 ILE QG2 3.50 (# 3027:25 Preassigned 2.38, 3.05 A) &rst ixpk= 3027, nxpk= 25, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 634, 635, 636, &end # # 0 AMB 25-3:3028 0 AMB 25-1:3028 5.50 (# 3028:25 Double Ambig) &rst ixpk= 3028, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 665, 722, 723, igr2= 634, 635, 636, 733, 734, 735, &end # # 5 ILE HA 40 ILE QG2 5.50 (# 3029:25 Preassigned 3.22, 4.27 A) &rst ixpk= 3029, nxpk= 25, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 634, 635, 636, &end # # 0 AMB 25-3:3030 0 AMB 25-1:3030 2.80 (# 3030:25 Double Ambig) &rst ixpk= 3030, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74, igr1= 731, 632, igr2= 733, 734, 735, 634, 635, 636, &end # # 29 ALA QB 40 ILE QG2 3.50 (# 3031:25 Preassigned 3.10, 5.02 A) &rst ixpk= 3031, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 426, 427, 428, igr2= 634, 635, 636, &end # # 40 ILE HG1- 40 ILE QG2 3.50 (# 3032:25 Preassigned 2.43, 3.50 A) &rst ixpk= 3032, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 638, 639, igr2= 634, 635, 636, &end # # 5 ILE QG2 40 ILE QG2 4.50 (# 3033:25 Unique 4.44, 6.43 A) &rst ixpk= 3033, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 51, 52, 53, igr2= 634, 635, 636, &end # # 31 LEU HG 40 ILE QG2 4.50 (# 3034:25 Preassigned 4.40, 5.28 A) &rst ixpk= 3034, nxpk= 25, iat= 458, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 634, 635, 636, &end # # 0 AMB 25-3:3035 22 ILE QD1 5.50 (# 3035:25 Single Ambig) &rst ixpk= 3035, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 673, 367, igr2= 324, 325, 326, &end # # 20 ASP HB3 22 ILE QD1 7.00 (# 3036:25 Preassigned 5.45, 6.81 A) &rst ixpk= 3036, nxpk= 25, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 324, 325, 326, &end # # 13 LYS HE- 30 ILE QD1 5.50 (# 3038:25 Preassigned 2.08, 3.15 A) &rst ixpk= 3038, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 185, 186, igr2= 445, 446, 447, &end # # 27 GLU HG+ 30 ILE QD1 5.50 (# 3039:25 Preassigned 4.26, 5.31 A) &rst ixpk= 3039, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 398, 399, igr2= 445, 446, 447, &end # # 27 GLU HB3 30 ILE QD1 5.50 (# 3040:25 Unique 5.85, 6.96 A) &rst ixpk= 3040, nxpk= 25, iat= 396, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 5 SER HB2 4 ILE QD1 5.50 (# 3041:25 Preassigned 5.62, 7.41 A) &rst ixpk= 3041, nxpk= 25, iat= 38, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 58, 59, 60, &end # # 0 AMB 25-3:3042 0 AMB 25-1:3042 5.50 (# 3042:25 Double Ambig) &rst ixpk= 3042, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1=1001, 615, 616, igr2= 58, 59, 60, 641, 642, 643, &end # # 15 HID HD2 30 ILE QD1 5.50 (# 3043:25 Preassigned 4.16, 5.03 A) &rst ixpk= 3043, nxpk= 25, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 66 LEU HN 5 ILE QD1 7.00 (# 3044:25 Preassigned 5.32, 7.10 A) &rst ixpk= 3044, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 58, 59, 60, &end # # 29 ALA HN 0 AMB 25-1:3045 7.00 (# 3045:25 Single Ambig) &rst ixpk= 3045, nxpk= 25, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr2= 641, 642, 643, 58, 59, 60, &end # # 0 AMB 25-3:3047 38 ILE QD1 5.50 (# 3047:25 Single Ambig) &rst ixpk= 3047, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 451, 64, igr2= 608, 609, 610, &end # # 12 TRP HE1 30 ILE QD1 5.50 (# 3050:25 Preassigned 5.11, 6.27 A) &rst ixpk= 3050, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 445, 446, 447, &end # # 65 LEU HB2 0 AMB 25-1:3051 5.50 (# 3051:25 Single Ambig) &rst ixpk= 3051, nxpk= 25, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 39, 38, &end # # 24 LYS HB3 45 SER HB2 5.50 (# 3052:25 Preassigned 5.30, 5.56 A) &rst ixpk= 3052, nxpk= 25, iat= 350, 713, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3053 45 SER HB2 5.50 (# 3053:25 Single Ambig) &rst ixpk= 3053, nxpk= 25, iat= -1, 713, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 349, 692, 693, &end # # 0 AMB 25-3:3054 45 SER HB3 5.50 (# 3054:25 Single Ambig) &rst ixpk= 3054, nxpk= 25, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 349, 692, 693, &end # # 24 LYS QG 45 SER HB2 7.00 (# 3055:25 Preassigned 6.61, 7.18 A) &rst ixpk= 3055, nxpk= 25, iat= -1, 713, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 352, 353, &end # # 5 ILE HG1- 0 AMB 25-1:3056 5.50 (# 3056:25 Single Ambig) &rst ixpk= 3056, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 55, 56, igr2= 39, 38, &end # # 23 GLU HB2 45 SER HB3 5.50 (# 3058:25 Preassigned 4.06, 4.22 A) &rst ixpk= 3058, nxpk= 25, iat= 334, 714, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 62 GLY HA+ 4 SER HB2 5.50 (# 3059:25 Preassigned 3.63, 4.77 A) &rst ixpk= 3059, nxpk= 25, iat= -1, 38, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 982, 983, &end # # 46 GLY HA+ 45 SER HB3 5.50 (# 3062:25 Preassigned 4.03, 4.62 A) &rst ixpk= 3062, nxpk= 25, iat= -1, 714, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 21 GLN HE21 45 SER HB3 5.50 (# 3063:25 Preassigned 3.17, 3.79 A) &rst ixpk= 3063, nxpk= 25, iat= 306, 714, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 GLY HA- 47 ILE QD1 5.50 (# 3067:25 Preassigned 4.28, 6.40 A) &rst ixpk= 3067, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 277, 278, igr2= 740, 741, 742, &end # # 47 GLY HA- 46 ILE QD1 5.50 (# 3068:25 Preassigned 4.45, 6.48 A) &rst ixpk= 3068, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, igr2= 740, 741, 742, &end # # 47 GLY HA+ 46 ILE QD1 5.50 (# 3069:25 Preassigned 4.45, 6.48 A) &rst ixpk= 3069, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, igr2= 740, 741, 742, &end # # 19 GLY HA+ 47 ILE QD1 5.50 (# 3071:25 Preassigned 4.28, 6.40 A) &rst ixpk= 3071, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 277, 278, igr2= 740, 741, 742, &end # # 21 GLN HE22 47 ILE QD1 5.50 (# 3072:25 Preassigned 3.72, 5.76 A) &rst ixpk= 3072, nxpk= 25, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 740, 741, 742, &end # # 21 GLN HE21 47 ILE QD1 5.50 (# 3073:25 Preassigned 3.25, 5.55 A) &rst ixpk= 3073, nxpk= 25, iat= 306, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 740, 741, 742, &end # # 0 AMB 25-3:3075 48 VAL HA 4.50 (# 3075:25 Single Ambig) &rst ixpk= 3075, nxpk= 25, iat= -1, 748, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 69 LEU HA 68 SER QB 5.50 (# 3077:25 Preassigned 4.51, 5.24 A) &rst ixpk= 3077, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1091,1092, &end # # 38 ILE HG1- 33 SER HB2 5.50 (# 3080:25 Preassigned 2.48, 3.49 A) &rst ixpk= 3080, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 7 MET QG 33 SER HB2 5.50 (# 3081:25 Preassigned 4.03, 4.88 A) &rst ixpk= 3081, nxpk= 25, iat= -1, 489, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 88, 89, &end # # 7 MET QG 33 SER HB3 5.50 (# 3082:25 Preassigned 3.13, 4.19 A) &rst ixpk= 3082, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 88, 89, &end # # 33 GLU HA 32 SER HB3 5.50 (# 3083:25 Preassigned 5.53, 5.56 A) &rst ixpk= 3083, nxpk= 25, iat= 472, 490, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 MET HN 33 SER HB2 5.50 (# 3084:25 Preassigned 3.52, 3.61 A) &rst ixpk= 3084, nxpk= 25, iat= 563, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 MET HN 33 SER HB3 5.50 (# 3085:25 Preassigned 4.10, 4.17 A) &rst ixpk= 3085, nxpk= 25, iat= 563, 490, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HN 33 SER HB2 5.50 (# 3086:25 Preassigned 5.51, 5.53 A) &rst ixpk= 3086, nxpk= 25, iat= 115, 489, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3087 33 SER HB3 5.50 (# 3087:25 Single Ambig) &rst ixpk= 3087, nxpk= 25, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 513, 470, &end # # 15 HID HB2 14 VAL HA 5.50 (# 3088:25 Preassigned 4.28, 4.31 A) &rst ixpk= 3088, nxpk= 25, iat= 214, 196, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HA 51 VAL HA 7.00 (# 3089:25 Preassigned 5.96, 6.39 A) &rst ixpk= 3089, nxpk= 25, iat=1055, 801, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 4 SER HA 3 VAL HA 5.50 (# 3090:25 Preassigned 4.50, 4.52 A) &rst ixpk= 3090, nxpk= 25, iat= 36, 20, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 VAL QG2 3 VAL HA 3.50 (# 3091:25 Preassigned 2.61, 3.39 A) &rst ixpk= 3091, nxpk= 25, iat= -1, 20, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 28, 29, 30, &end # # 40 ILE HB 30 ILE HA 5.50 (# 3092:25 Preassigned 3.83, 3.95 A) &rst ixpk= 3092, nxpk= 25, iat= 632, 434, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 39 PRO HB+ 30 ILE HA 5.50 (# 3093:25 Preassigned 4.54, 4.71 A) &rst ixpk= 3093, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 621, 622, &end # # 28 VAL QG1 28 VAL HA 4.50 (# 3094:25 Preassigned 2.38, 3.06 A) &rst ixpk= 3094, nxpk= 25, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 412, 413, 414, &end # # 0 AMB 25-3:3095 28 VAL HA 5.50 (# 3095:25 Single Ambig) &rst ixpk= 3095, nxpk= 25, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14, igr1= 237, 238, 239,1043,1044,1045,1047,1048,1049,1043, 1044,1045,1047,1048,1049, &end # # 28 VAL QG2 28 VAL HA 3.50 (# 3096:25 Preassigned 3.77, 3.97 A) &rst ixpk= 3096, nxpk= 25, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 416, 417, 418, &end # # 28 VAL HB 28 VAL HA 3.50 (# 3097:25 Preassigned 2.47, 2.48 A) &rst ixpk= 3097, nxpk= 25, iat= 410, 408, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 HID HB2 28 VAL HA 5.50 (# 3098:25 Preassigned 2.45, 2.52 A) &rst ixpk= 3098, nxpk= 25, iat= 214, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HB3 28 VAL HA 5.50 (# 3099:25 Preassigned 3.91, 3.99 A) &rst ixpk= 3099, nxpk= 25, iat= 215, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3100 28 VAL HA 4.50 (# 3100:25 Single Ambig) &rst ixpk= 3100, nxpk= 25, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 229, 212, &end # # 15 HID HD2 28 VAL HA 5.50 (# 3101:25 Preassigned 3.98, 4.08 A) &rst ixpk= 3101, nxpk= 25, iat= 223, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA HN 28 VAL HA 5.50 (# 3102:25 Preassigned 3.56, 3.58 A) &rst ixpk= 3102, nxpk= 25, iat= 422, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HN 28 VAL HA 5.50 (# 3103:25 Preassigned 2.97, 2.97 A) &rst ixpk= 3103, nxpk= 25, iat= 406, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3104 5 ILE HA 5.50 (# 3104:25 Single Ambig) &rst ixpk= 3104, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 8.43, r4= 8.93, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 458, &end # # 6 GLN HG+ 5 ILE HA 5.50 (# 3105:25 Preassigned 3.77, 5.15 A) &rst ixpk= 3105, nxpk= 25, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 72, &end # # 63 ASP HB2 59 VAL HA 5.50 (# 3107:25 Preassigned 3.62, 3.85 A) &rst ixpk= 3107, nxpk= 25, iat= 991, 937, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HA 55 GLU HA 5.50 (# 3108:25 Preassigned 4.82, 5.37 A) &rst ixpk= 3108, nxpk= 25, iat= 131, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H2 35 BTL HA 5.50 (# 3109:25 Preassigned 2.39, 2.56 A) &rst ixpk= 3109, nxpk= 25, iat= 545, 515, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HN 35 BTL HA 5.50 (# 3110:25 Preassigned 4.14, 4.26 A) &rst ixpk= 3110, nxpk= 25, iat= 485, 515, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 GLN HE21 22 ILE HA 5.50 (# 3111:25 Preassigned 3.42, 3.87 A) &rst ixpk= 3111, nxpk= 25, iat= 386, 313, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HG+ 35 BTL HA 4.50 (# 3112:25 Preassigned 2.21, 2.89 A) &rst ixpk= 3112, nxpk= 25, iat= -1, 515, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 34 MET HN 33 SER HA 3.50 (# 3113:25 Preassigned 2.23, 2.31 A) &rst ixpk= 3113, nxpk= 25, iat= 496, 487, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:3114 33 SER HA 5.50 (# 3114:25 Single Ambig) &rst ixpk= 3114, nxpk= 25, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 513, 470, &end # # 33 SER HN 33 SER HA 5.50 (# 3115:25 Preassigned 2.96, 2.98 A) &rst ixpk= 3115, nxpk= 25, iat= 485, 487, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3116 33 SER HA 5.50 (# 3116:25 Single Ambig) &rst ixpk= 3116, nxpk= 25, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 472, 117, &end # # 9 GLY HA+ 33 SER HA 4.50 (# 3117:25 Preassigned 2.25, 2.46 A) &rst ixpk= 3117, nxpk= 25, iat= -1, 487, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 110, 111, &end # # 33 SER HB2 33 SER HA 4.50 (# 3118:25 Preassigned 3.00, 3.01 A) &rst ixpk= 3118, nxpk= 25, iat= 489, 487, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 SER HB3 33 SER HA 4.50 (# 3119:25 Preassigned 2.58, 2.64 A) &rst ixpk= 3119, nxpk= 25, iat= 490, 487, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HB2 15 HID HA 4.50 (# 3121:25 Preassigned 3.05, 3.05 A) &rst ixpk= 3121, nxpk= 25, iat= 214, 212, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HB3 15 HID HA 4.50 (# 3122:25 Preassigned 2.45, 2.46 A) &rst ixpk= 3122, nxpk= 25, iat= 215, 212, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 VAL HN 15 HID HA 5.50 (# 3123:25 Preassigned 3.02, 3.06 A) &rst ixpk= 3123, nxpk= 25, iat= 227, 212, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 GLN HG- 26 GLN HA 4.50 (# 3124:25 Preassigned 2.51, 2.80 A) &rst ixpk= 3124, nxpk= 25, iat= -1, 376, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 381, 382, &end # # 48 VAL HA 67 GLU HA 7.00 (# 3125:25 Preassigned 5.62, 5.81 A) &rst ixpk= 3125, nxpk= 25, iat= 748,1055, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 38 ILE QD1 32 GLU HA 5.50 (# 3126:25 Preassigned 4.10, 6.68 A) &rst ixpk= 3126, nxpk= 25, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 0 AMB 25-3:3127 32 GLU HA 5.50 (# 3127:25 Single Ambig) &rst ixpk= 3127, nxpk= 25, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:3128 67 GLU HA 5.50 (# 3128:25 Single Ambig) &rst ixpk= 3128, nxpk= 25, iat= -1,1055, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 52 LYS HG+ 67 GLU HA 5.50 (# 3129:25 Preassigned 4.57, 5.18 A) &rst ixpk= 3129, nxpk= 25, iat= -1,1055, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 67 GLU HB2 67 GLU HA 4.50 (# 3130:25 Preassigned 2.43, 2.49 A) &rst ixpk= 3130, nxpk= 25, iat=1057,1055, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:3131 32 GLU HA 5.50 (# 3131:25 Single Ambig) &rst ixpk= 3131, nxpk= 25, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 115, 148, &end # # 0 AMB 25-3:3132 7 MET HA 5.50 (# 3132:25 Single Ambig) &rst ixpk= 3132, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 44 ARG HG- 44 ARG HA 4.50 (# 3133:25 Preassigned 2.76, 3.86 A) &rst ixpk= 3133, nxpk= 25, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 692, 693, &end # # 7 MET HB+ 7 MET HA 3.50 (# 3134:25 Preassigned 2.41, 2.80 A) &rst ixpk= 3134, nxpk= 25, iat= -1, 83, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 85, 86, &end # # 24 LYS QE 44 ARG HA 5.50 (# 3135:25 Preassigned 2.29, 4.23 A) &rst ixpk= 3135, nxpk= 25, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 358, 359, &end # # 24 LYS HA 44 ARG HA 5.50 (# 3136:25 Preassigned 3.00, 3.47 A) &rst ixpk= 3136, nxpk= 25, iat= 347, 687, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 MET HG+ 36 MET HA 5.50 (# 3137:25 Preassigned 2.51, 2.86 A) &rst ixpk= 3137, nxpk= 25, iat= -1, 565, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 570, 571, &end # # 50 GLU HN 18 ALA HA 5.50 (# 3139:25 Preassigned 4.23, 4.38 A) &rst ixpk= 3139, nxpk= 25, iat= 784, 267, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HD- 13 LYS HA 5.50 (# 3140:25 Preassigned 4.24, 4.50 A) &rst ixpk= 3140, nxpk= 25, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 183, &end # # 14 VAL QG2 13 LYS HA 5.50 (# 3141:25 Preassigned 3.52, 4.57 A) &rst ixpk= 3141, nxpk= 25, iat= -1, 174, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 204, 205, 206, &end # # 54 LYS QB 54 LYS HA 2.80 (# 3142:25 Preassigned 2.31, 2.45 A) &rst ixpk= 3142, nxpk= 25, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 863, 864, &end # # 48 VAL QG2 68 LEU HA 5.50 (# 3143:25 Preassigned 4.58, 5.42 A) &rst ixpk= 3143, nxpk= 25, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 0 AMB 25-3:3144 68 LEU HA 5.50 (# 3144:25 Single Ambig) &rst ixpk= 3144, nxpk= 25, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 42 VAL HA 41 ALA HA 5.50 (# 3145:25 Preassigned 4.32, 4.36 A) &rst ixpk= 3145, nxpk= 25, iat= 649, 665, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3146 10 ASN HA 5.50 (# 3146:25 Single Ambig) &rst ixpk= 3146, nxpk= 25, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 919, 152, &end # # 53 LYS HG- 53 LYS HA 5.50 (# 3147:25 Preassigned 3.06, 3.49 A) &rst ixpk= 3147, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 844, 845, &end # # 53 LYS HB2 53 LYS HA 5.50 (# 3148:25 Preassigned 3.04, 3.05 A) &rst ixpk= 3148, nxpk= 25, iat= 841, 839, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS HG+ 53 LYS HA 5.50 (# 3149:25 Preassigned 3.06, 3.49 A) &rst ixpk= 3149, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 844, 845, &end # # 53 LYS HD+ 53 LYS HA 5.50 (# 3150:25 Preassigned 2.22, 2.79 A) &rst ixpk= 3150, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 0 AMB 25-3:3151 53 LYS HA 5.50 (# 3151:25 Single Ambig) &rst ixpk= 3151, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 941, 942, 943, 204, 205, 206, &end # # 53 LYS HB3 53 LYS HA 4.50 (# 3152:25 Preassigned 2.50, 2.51 A) &rst ixpk= 3152, nxpk= 25, iat= 842, 839, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HD- 53 LYS HA 4.50 (# 3153:25 Preassigned 2.22, 2.79 A) &rst ixpk= 3153, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 847, 848, &end # # 53 LYS QE 53 LYS HA 5.50 (# 3154:25 Preassigned 4.27, 4.72 A) &rst ixpk= 3154, nxpk= 25, iat= -1, 839, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 53 LYS HN 53 LYS HA 5.50 (# 3155:25 Preassigned 2.93, 2.95 A) &rst ixpk= 3155, nxpk= 25, iat= 837, 839, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 LYS HN 53 LYS HA 3.50 (# 3156:25 Preassigned 2.58, 2.63 A) &rst ixpk= 3156, nxpk= 25, iat= 859, 839, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 LEU HB3 10 ASN HA 7.00 (# 3157:25 Preassigned 4.69, 4.83 A) &rst ixpk= 3157, nxpk= 25, iat= 134, 117, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 25-3:3158 10 ASN HA 5.50 (# 3158:25 Single Ambig) &rst ixpk= 3158, nxpk= 25, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 920, 153, &end # # 32 GLU HN 10 ASN HA 5.50 (# 3159:25 Preassigned 4.94, 4.98 A) &rst ixpk= 3159, nxpk= 25, iat= 470, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HA 39 PRO HD- 5.50 (# 3160:25 Preassigned 5.80, 6.27 A) &rst ixpk= 3160, nxpk= 25, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 615, 616, &end # # 0 AMB 25-3:3161 39 PRO HD- 5.50 (# 3161:25 Single Ambig) &rst ixpk= 3161, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 582, 434, igr2= 615, 616, &end # # 16 VAL HN 29 ALA HA 5.50 (# 3162:25 Preassigned 5.31, 5.35 A) &rst ixpk= 3162, nxpk= 25, iat= 227, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ASN HB- 60 ASN HA 4.50 (# 3163:25 Preassigned 2.85, 2.89 A) &rst ixpk= 3163, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 955, 956, &end # # 60 ASN HB+ 60 ASN HA 4.50 (# 3164:25 Preassigned 2.85, 2.89 A) &rst ixpk= 3164, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 955, 956, &end # # 0 AMB 25-3:3165 60 ASN HA 5.50 (# 3165:25 Single Ambig) &rst ixpk= 3165, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 937, 83, &end # # 0 AMB 25-3:3167 60 ASN HA 5.50 (# 3167:25 Single Ambig) &rst ixpk= 3167, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 81, 925, 929, &end # # 0 AMB 25-3:3168 60 ASN HA 3.50 (# 3168:25 Single Ambig) &rst ixpk= 3168, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 965, 951, &end # # 8 ALA QB 60 ASN HA 4.50 (# 3169:25 Preassigned 3.77, 4.30 A) &rst ixpk= 3169, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 102, 103, 104, &end # # 60 VAL QG2 59 ASN HA 5.50 (# 3170:25 Preassigned 4.19, 5.36 A) &rst ixpk= 3170, nxpk= 25, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 59 VAL HN 8 ALA HA 5.50 (# 3171:25 Preassigned 5.10, 5.14 A) &rst ixpk= 3171, nxpk= 25, iat= 935, 100, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HD 9 GLY HA+ 5.50 (# 3173:25 Preassigned 5.06, 7.10 A) &rst ixpk= 3173, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 923, 931, igr2= 110, 111, &end # # 58 PHE HD 9 GLY HA- 5.50 (# 3174:25 Preassigned 5.06, 7.10 A) &rst ixpk= 3174, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 923, 931, igr2= 110, 111, &end # # 0 AMB 25-3:3175 9 GLY HA- 5.50 (# 3175:25 Single Ambig) &rst ixpk= 3175, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 117, 472, igr2= 110, 111, &end # # 33 SER HB3 9 GLY HA+ 5.50 (# 3178:25 Preassigned 4.21, 4.39 A) &rst ixpk= 3178, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 10 ASN HB2 9 GLY HA- 5.50 (# 3179:25 Preassigned 4.49, 4.72 A) &rst ixpk= 3179, nxpk= 25, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 0 AMB 25-3:3180 46 GLY HA- 5.50 (# 3180:25 Single Ambig) &rst ixpk= 3180, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 737, 738, 321, 322, igr2= 722, 723, &end # # 0 AMB 25-3:3181 46 GLY HA- 5.50 (# 3181:25 Single Ambig) &rst ixpk= 3181, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 737, 738, 321, 322, igr2= 722, 723, &end # # 0 AMB 25-3:3182 0 AMB 25-1:3182 5.50 (# 3182:25 Double Ambig) &rst ixpk= 3182, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 737, 738, 321, 322, igr2= 722, 723, 722, 723, &end # # 0 AMB 25-3:3183 0 AMB 25-1:3183 5.50 (# 3183:25 Double Ambig) &rst ixpk= 3183, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 740, 741, 742, 608, 609, 610, igr2= 722, 723, 110, 111, &end # # 25 LYS QG 24 GLY HA+ 5.50 (# 3184:25 Preassigned 3.63, 4.43 A) &rst ixpk= 3184, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 352, 353, igr2= 369, 370, &end # # 62 GLU HG- 61 GLY HA+ 5.50 (# 3185:25 Preassigned 3.71, 4.61 A) &rst ixpk= 3185, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 972, 973, igr2= 982, 983, &end # # 62 GLU HG- 61 GLY HA+ 5.50 (# 3186:25 Preassigned 3.71, 4.61 A) &rst ixpk= 3186, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 972, 973, igr2= 982, 983, &end # # 0 AMB 25-3:3187 0 AMB 25-1:3187 5.50 (# 3187:25 Double Ambig) &rst ixpk= 3187, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1= 350, 731, 355, 356, igr2= 369, 370, 277, 278, &end # # 48 VAL HB 19 GLY HA- 5.50 (# 3188:25 Preassigned 4.29, 4.86 A) &rst ixpk= 3188, nxpk= 25, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 277, 278, &end # # 0 AMB 25-3:3189 25 GLY HA- 5.50 (# 3189:25 Single Ambig) &rst ixpk= 3189, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 663, 647, igr2= 369, 370, &end # # 4 SER HN 62 GLY HA- 7.00 (# 3190:25 Preassigned 6.20, 7.32 A) &rst ixpk= 3190, nxpk= 25, iat= 34, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 982, 983, &end # # 3 VAL HB 66 LEU HB+ 4.50 (# 3191:25 Preassigned 2.05, 2.72 A) &rst ixpk= 3191, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2=1038,1039, &end # # 52 LYS HN 66 LEU HB+ 5.50 (# 3192:25 Preassigned 4.64, 5.28 A) &rst ixpk= 3192, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 52 LYS HN 66 LEU HB- 5.50 (# 3193:25 Preassigned 4.64, 5.28 A) &rst ixpk= 3193, nxpk= 25, iat= 815, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1038,1039, &end # # 48 VAL HA 68 LEU HB2 5.50 (# 3194:25 Preassigned 4.80, 4.94 A) &rst ixpk= 3194, nxpk= 25, iat= 748,1072, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER QB 68 LEU HB2 5.50 (# 3195:25 Preassigned 5.52, 6.19 A) &rst ixpk= 3195, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1091,1092, &end # # 46 GLY HA- 68 LEU HB2 5.50 (# 3196:25 Preassigned 3.80, 5.04 A) &rst ixpk= 3196, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 48 VAL HA 68 LEU HB3 5.50 (# 3197:25 Preassigned 3.53, 3.75 A) &rst ixpk= 3197, nxpk= 25, iat= 748,1073, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER QB 68 LEU HB3 5.50 (# 3198:25 Preassigned 4.65, 5.43 A) &rst ixpk= 3198, nxpk= 25, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1091,1092, &end # # 46 GLY HA+ 68 LEU HB3 5.50 (# 3199:25 Preassigned 2.81, 3.84 A) &rst ixpk= 3199, nxpk= 25, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 69 SER HA 68 LEU HB2 5.50 (# 3200:25 Preassigned 4.37, 4.97 A) &rst ixpk= 3200, nxpk= 25, iat=1089,1072, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL HA 68 LEU HB2 5.50 (# 3201:25 Preassigned 4.80, 4.94 A) &rst ixpk= 3201, nxpk= 25, iat= 748,1072, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 GLY HA+ 68 LEU HB2 5.50 (# 3202:25 Preassigned 3.80, 5.04 A) &rst ixpk= 3202, nxpk= 25, iat= -1,1072, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 68 LEU QD2 68 LEU HB3 5.50 (# 3204:25 Preassigned 2.56, 3.21 A) &rst ixpk= 3204, nxpk= 25, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 68 GLU HA 67 LEU HB3 5.50 (# 3206:25 Preassigned 5.46, 5.51 A) &rst ixpk= 3206, nxpk= 25, iat=1055,1073, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS QB 17 LYS QE 5.50 (# 3211:25 Preassigned 2.11, 3.24 A) &rst ixpk= 3211, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 247, 248, igr2= 256, 257, &end # # 53 LYS HB3 53 LYS QE 5.50 (# 3212:25 Preassigned 4.18, 4.50 A) &rst ixpk= 3212, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 850, 851, &end # # 0 AMB 25-3:3213 0 AMB 25-1:3213 5.50 (# 3213:25 Double Ambig) &rst ixpk= 3213, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 520, 521, 540, igr2= 526, 527, 526, 527, &end # # 35 BTL HA 35 BTL HE- 5.50 (# 3215:25 Preassigned 3.98, 5.58 A) &rst ixpk= 3215, nxpk= 25, iat= 515, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 526, 527, &end # # 0 AMB 25-3:3218 0 AMB 25-1:3218 5.50 (# 3218:25 Double Ambig) &rst ixpk= 3218, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 174, 434, igr2= 185, 186, 185, 186, &end # # 13 TRP HD1 12 LYS HE+ 5.50 (# 3219:25 Preassigned 3.85, 4.88 A) &rst ixpk= 3219, nxpk= 25, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 13 TRP HE1 12 LYS HE+ 5.50 (# 3220:25 Preassigned 3.21, 4.39 A) &rst ixpk= 3220, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 13 TRP HE1 12 LYS HE- 5.50 (# 3221:25 Preassigned 3.21, 4.39 A) &rst ixpk= 3221, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 69 SER QB 49 LYS QE 7.00 (# 3223:25 Preassigned 4.15, 6.58 A) &rst ixpk= 3223, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1=1091,1092, igr2= 775, 776, &end # # 53 LYS HD- 57 ASP HB2 5.50 (# 3224:25 Preassigned 3.60, 4.46 A) &rst ixpk= 3224, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 32 GLU HN 10 ASN HB3 5.50 (# 3225:25 Preassigned 4.82, 4.88 A) &rst ixpk= 3225, nxpk= 25, iat= 470, 120, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 39 PRO HD- 38 ILE HB 5.50 (# 3226:25 Preassigned 4.32, 4.77 A) &rst ixpk= 3226, nxpk= 25, iat= -1, 599, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 615, 616, &end # # 43 ALA HA 42 ASP HB3 5.50 (# 3227:25 Preassigned 4.45, 4.60 A) &rst ixpk= 3227, nxpk= 25, iat= 665, 678, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HN 43 ASP HB3 5.50 (# 3228:25 Preassigned 2.95, 3.22 A) &rst ixpk= 3228, nxpk= 25, iat= 685, 678, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3229 43 ASP HB2 5.50 (# 3229:25 Single Ambig) &rst ixpk= 3229, nxpk= 25, iat= -1, 677, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 685, 76, &end # # 0 AMB 25-3:3230 43 ASP HB2 5.50 (# 3230:25 Single Ambig) &rst ixpk= 3230, nxpk= 25, iat= -1, 677, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 685, 76, &end # # 44 ARG HN 43 ASP HB3 5.50 (# 3231:25 Preassigned 2.95, 3.22 A) &rst ixpk= 3231, nxpk= 25, iat= 685, 678, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 ASP HA 57 PHE HB3 5.50 (# 3232:25 Preassigned 4.60, 4.71 A) &rst ixpk= 3232, nxpk= 25, iat= 905, 920, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HA 58 PHE HB3 5.50 (# 3233:25 Preassigned 5.46, 5.52 A) &rst ixpk= 3233, nxpk= 25, iat= 117, 920, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HE 58 PHE HB3 5.50 (# 3234:25 Preassigned 4.68, 5.11 A) &rst ixpk= 3234, nxpk= 25, iat= -1, 920, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 925, 929, &end # # 47 GLY HA- 46 ILE HB 5.50 (# 3235:25 Preassigned 4.63, 4.94 A) &rst ixpk= 3235, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 47 GLY HA+ 46 ILE HB 5.50 (# 3236:25 Preassigned 4.63, 4.94 A) &rst ixpk= 3236, nxpk= 25, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 30 ILE HG1+ 27 GLU HG- 5.50 (# 3237:25 Preassigned 3.38, 3.84 A) &rst ixpk= 3237, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 442, 443, igr2= 398, 399, &end # # 40 ILE HN 27 GLU HG- 5.50 (# 3238:25 Preassigned 3.08, 3.88 A) &rst ixpk= 3238, nxpk= 25, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 398, 399, &end # # 31 LEU HN 27 GLU HG+ 7.00 (# 3239:25 Preassigned 6.90, 7.43 A) &rst ixpk= 3239, nxpk= 25, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr2= 398, 399, &end # # 7 MET HN 5 ILE HB 5.50 (# 3240:25 Preassigned 4.10, 4.17 A) &rst ixpk= 3240, nxpk= 25, iat= 81, 49, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS QE 53 LYS HB2 5.50 (# 3242:25 Preassigned 4.45, 4.83 A) &rst ixpk= 3242, nxpk= 25, iat= -1, 841, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 14 VAL HA 13 LYS HB2 5.50 (# 3243:25 Preassigned 4.76, 4.81 A) &rst ixpk= 3243, nxpk= 25, iat= 196, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HA 13 LYS HB3 5.50 (# 3244:25 Preassigned 4.30, 4.38 A) &rst ixpk= 3244, nxpk= 25, iat= 196, 177, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HA 53 LYS HB2 5.50 (# 3245:25 Preassigned 2.81, 3.31 A) &rst ixpk= 3245, nxpk= 25, iat=1017, 841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 TRP HD1 12 LYS HB2 5.50 (# 3246:25 Preassigned 4.42, 4.60 A) &rst ixpk= 3246, nxpk= 25, iat= 156, 176, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS HD+ 53 LYS HB3 3.50 (# 3247:25 Preassigned 2.37, 2.71 A) &rst ixpk= 3247, nxpk= 25, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 847, 848, &end # # 40 ILE HG1+ 40 ILE HB 3.50 (# 3248:25 Preassigned 2.41, 2.53 A) &rst ixpk= 3248, nxpk= 25, iat= -1, 632, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 638, 639, &end # # 12 TRP HA 55 GLU HG- 5.50 (# 3249:25 Preassigned 5.74, 6.21 A) &rst ixpk= 3249, nxpk= 25, iat= 150, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 35 BTL HN3 37 GLU HG- 5.50 (# 3250:25 Preassigned 2.56, 4.85 A) &rst ixpk= 3250, nxpk= 25, iat= 553, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 28 VAL HN 40 ILE HB 5.50 (# 3251:25 Preassigned 3.96, 4.05 A) &rst ixpk= 3251, nxpk= 25, iat= 406, 632, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLY HN 55 GLU HG- 5.50 (# 3252:25 Preassigned 4.02, 4.84 A) &rst ixpk= 3252, nxpk= 25, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 56 GLY HN 55 GLU HG+ 5.50 (# 3253:25 Preassigned 4.02, 4.84 A) &rst ixpk= 3253, nxpk= 25, iat= 896, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 888, 889, &end # # 0 AMB 25-3:3254 32 GLU HG- 5.50 (# 3254:25 Single Ambig) &rst ixpk= 3254, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 551, 119, igr2= 477, 478, &end # # 17 VAL HA 16 LYS QB 5.50 (# 3255:25 Preassigned 4.40, 5.17 A) &rst ixpk= 3255, nxpk= 25, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 247, 248, &end # # 50 GLU HN 50 GLU HG- 5.50 (# 3256:25 Preassigned 4.52, 4.75 A) &rst ixpk= 3256, nxpk= 25, iat= 784, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 62 GLY HA- 61 GLU HG+ 5.50 (# 3258:25 Preassigned 3.71, 4.61 A) &rst ixpk= 3258, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 982, 983, igr2= 972, 973, &end # # 62 GLY HA- 61 GLU HG- 5.50 (# 3259:25 Preassigned 3.71, 4.61 A) &rst ixpk= 3259, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 982, 983, igr2= 972, 973, &end # # 23 ILE HA 22 GLU HG+ 5.50 (# 3260:25 Preassigned 6.07, 6.22 A) &rst ixpk= 3260, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 337, 338, &end # # 23 ILE HA 22 GLU HG- 5.50 (# 3261:25 Preassigned 6.07, 6.22 A) &rst ixpk= 3261, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 337, 338, &end # # 68 LEU HA 67 GLU HG- 5.50 (# 3262:25 Preassigned 4.21, 5.07 A) &rst ixpk= 3262, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1060,1061, &end # # 7 MET HN 61 GLU HG+ 5.50 (# 3263:25 Preassigned 4.26, 5.08 A) &rst ixpk= 3263, nxpk= 25, iat= 81, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 972, 973, &end # # 20 ASP HN 16 VAL HB 5.50 (# 3264:25 Preassigned 5.06, 5.38 A) &rst ixpk= 3264, nxpk= 25, iat= 282, 231, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3265 50 GLU HB3 5.50 (# 3265:25 Single Ambig) &rst ixpk= 3265, nxpk= 25, iat= -1, 789, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 801, 817, &end # # 22 ILE HA 21 GLN HG- 5.50 (# 3266:25 Preassigned 3.49, 4.62 A) &rst ixpk= 3266, nxpk= 25, iat= 313, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 21 GLN HE22 21 GLN HG+ 5.50 (# 3267:25 Preassigned 2.17, 2.98 A) &rst ixpk= 3267, nxpk= 25, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 301, 302, &end # # 3 VAL QG2 3 VAL HB 2.80 (# 3268:25 Preassigned 2.44, 2.66 A) &rst ixpk= 3268, nxpk= 25, iat= -1, 22, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 28, 29, 30, &end # # 49 LYS QE 49 LYS HB2 5.50 (# 3269:25 Preassigned 2.11, 3.95 A) &rst ixpk= 3269, nxpk= 25, iat= -1, 766, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 775, 776, &end # # 69 SER HN 49 LYS HB3 5.50 (# 3271:25 Preassigned 3.85, 4.16 A) &rst ixpk= 3271, nxpk= 25, iat=1087, 767, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 LEU HA 49 LYS HB3 5.50 (# 3272:25 Preassigned 3.11, 3.38 A) &rst ixpk= 3272, nxpk= 25, iat=1070, 767, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 VAL HA 48 LYS HB3 5.50 (# 3273:25 Preassigned 4.37, 4.61 A) &rst ixpk= 3273, nxpk= 25, iat= 748, 767, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS QE 49 LYS HB3 5.50 (# 3274:25 Preassigned 2.58, 4.15 A) &rst ixpk= 3274, nxpk= 25, iat= -1, 767, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 775, 776, &end # # 53 LYS HN 52 LYS HB3 5.50 (# 3275:25 Preassigned 4.12, 4.34 A) &rst ixpk= 3275, nxpk= 25, iat= 837, 820, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HE+ 67 GLU HB3 5.50 (# 3276:25 Preassigned 2.24, 3.80 A) &rst ixpk= 3276, nxpk= 25, iat= -1,1058, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 828, 829, &end # # 24 LYS QE 24 LYS HB3 5.50 (# 3277:25 Preassigned 3.01, 4.27 A) &rst ixpk= 3277, nxpk= 25, iat= -1, 350, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 358, 359, &end # # 24 LYS QE 24 LYS HB2 5.50 (# 3278:25 Preassigned 2.17, 3.97 A) &rst ixpk= 3278, nxpk= 25, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 358, 359, &end # # 0 AMB 25-3:3279 0 AMB 25-1:3279 5.50 (# 3279:25 Double Ambig) &rst ixpk= 3279, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1036,1070, igr2=1057, 820, &end # # 0 AMB 25-3:3281 36 MET HG- 5.50 (# 3281:25 Single Ambig) &rst ixpk= 3281, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 520, 521, 605, 606, igr2= 570, 571, &end # # 36 MET HN 0 AMB 25-1:3283 5.50 (# 3283:25 Single Ambig) &rst ixpk= 3283, nxpk= 25, iat= 563, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 523, 524, 474, &end # # 10 ASN HD21 32 GLU HB3 5.50 (# 3285:25 Preassigned 3.84, 3.85 A) &rst ixpk= 3285, nxpk= 25, iat= 124, 475, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3286 12 TRP HB2 5.50 (# 3286:25 Single Ambig) &rst ixpk= 3286, nxpk= 25, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 477, 478, 185, 186, &end # # 32 GLU HB3 12 TRP HB3 5.50 (# 3287:25 Preassigned 4.11, 4.28 A) &rst ixpk= 3287, nxpk= 25, iat= 475, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 LEU HA 11 TRP HB2 5.50 (# 3288:25 Preassigned 4.61, 4.68 A) &rst ixpk= 3288, nxpk= 25, iat= 131, 152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 LEU HA 11 TRP HB3 5.50 (# 3289:25 Preassigned 4.19, 4.29 A) &rst ixpk= 3289, nxpk= 25, iat= 131, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HN 12 TRP HB3 5.50 (# 3290:25 Preassigned 3.10, 3.26 A) &rst ixpk= 3290, nxpk= 25, iat= 470, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HB3 12 TRP HB3 5.50 (# 3291:25 Preassigned 4.11, 4.28 A) &rst ixpk= 3291, nxpk= 25, iat= 475, 153, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3292 12 TRP HB2 5.50 (# 3292:25 Single Ambig) &rst ixpk= 3292, nxpk= 25, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 559, 120, 545, &end # # 22 ILE HA 26 GLN HB3 5.50 (# 3294:25 Preassigned 3.58, 4.04 A) &rst ixpk= 3294, nxpk= 25, iat= 313, 379, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HA 26 GLN HB2 5.50 (# 3295:25 Preassigned 4.09, 4.37 A) &rst ixpk= 3295, nxpk= 25, iat= 313, 378, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET HN 6 GLN HB2 5.50 (# 3297:25 Preassigned 4.41, 4.48 A) &rst ixpk= 3297, nxpk= 25, iat= 81, 68, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HN 13 LYS HD- 5.50 (# 3298:25 Preassigned 4.51, 5.26 A) &rst ixpk= 3298, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 13 TRP HE1 12 LYS HD+ 5.50 (# 3299:25 Preassigned 2.68, 4.31 A) &rst ixpk= 3299, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 182, 183, &end # # 0 AMB 25-3:3300 39 PRO HG- 5.50 (# 3300:25 Single Ambig) &rst ixpk= 3300, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, igr1= 438, 439, 440, 442, 443, igr2= 618, 619, &end # # 30 ILE HA 39 PRO HG+ 5.50 (# 3302:25 Unique 6.00, 6.24 A) &rst ixpk= 3302, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 618, 619, &end # # 30 ILE HA 39 PRO HG- 5.50 (# 3303:25 Unique 6.00, 6.24 A) &rst ixpk= 3303, nxpk= 25, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 618, 619, &end # # 0 AMB 25-3:3304 39 PRO HG- 5.50 (# 3304:25 Single Ambig) &rst ixpk= 3304, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 628, 647, igr2= 618, 619, &end # # 69 SER QB 47 ILE HG1- 5.50 (# 3305:25 Preassigned 3.68, 5.54 A) &rst ixpk= 3305, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1091,1092, igr2= 737, 738, &end # # 5 SER HA 4 ILE HG1- 5.50 (# 3306:25 Preassigned 3.40, 4.40 A) &rst ixpk= 3306, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 55, 56, &end # # 0 AMB 25-3:3307 47 ILE HG1- 5.50 (# 3307:25 Single Ambig) &rst ixpk= 3307, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 311, 746, igr2= 737, 738, &end # # 0 AMB 25-3:3308 0 AMB 25-1:3308 5.50 (# 3308:25 Double Ambig) &rst ixpk= 3308, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 64, 451, igr2= 55, 56, 442, 443, &end # # 66 LEU HA 52 LYS QD 5.50 (# 3310:25 Preassigned 4.28, 5.35 A) &rst ixpk= 3310, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 825, 826, &end # # 0 AMB 25-3:3311 0 AMB 25-1:3311 5.50 (# 3311:25 Double Ambig) &rst ixpk= 3311, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1034, 172, igr2=1022, 442, 443, &end # # 39 PRO HD+ 38 ILE HG1- 5.50 (# 3312:25 Preassigned 4.52, 5.36 A) &rst ixpk= 3312, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 615, 616, igr2= 605, 606, &end # # 0 AMB 25-3:3313 0 AMB 25-1:3313 5.50 (# 3313:25 Double Ambig) &rst ixpk= 3313, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 615, 616, 424, igr2= 605, 606,1022, &end # # 0 AMB 25-3:3314 0 AMB 25-1:3314 5.50 (# 3314:25 Double Ambig) &rst ixpk= 3314, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 615, 616,1001, igr2= 605, 606,1022, &end # # 33 SER HB2 38 ILE HG1- 5.50 (# 3315:25 Preassigned 2.48, 3.49 A) &rst ixpk= 3315, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 38 GLU HA 37 ILE HG1+ 5.50 (# 3316:25 Preassigned 3.35, 4.21 A) &rst ixpk= 3316, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 38 GLU HA 37 ILE HG1- 5.50 (# 3318:25 Preassigned 3.35, 4.21 A) &rst ixpk= 3318, nxpk= 25, iat= 582, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 33 SER HN 38 ILE HG1+ 5.50 (# 3319:25 Preassigned 4.01, 5.20 A) &rst ixpk= 3319, nxpk= 25, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 33 SER HN 38 ILE HG1- 5.50 (# 3320:25 Preassigned 4.01, 5.20 A) &rst ixpk= 3320, nxpk= 25, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 66 LEU HG 65 LEU QD+ 4.50 (# 3321:25 Preassigned 2.60, 4.89 A) &rst ixpk= 3321, nxpk= 25, iat=1022, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr2=1043,1044,1045,1047,1048,1049, &end # # 66 LEU HB+ 66 LEU QD+ 4.50 (# 3322:25 Preassigned 2.31, 3.27 A) &rst ixpk= 3322, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1038,1039, igr2=1043,1044,1045,1047,1048,1049, &end # # 3 VAL HB 66 LEU QD+ 5.50 (# 3323:25 Preassigned 2.66, 4.74 A) &rst ixpk= 3323, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 0 AMB 25-3:3324 0 AMB 25-1:3324 5.50 (# 3324:25 Double Ambig) &rst ixpk= 3324, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84, igr1= 410, 231, igr2=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 29 ALA HA 65 LEU QD- 5.50 (# 3325:25 Preassigned 4.81, 6.06 A) &rst ixpk= 3325, nxpk= 25, iat= 424, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 0 AMB 25-3:3326 65 LEU QD- 5.50 (# 3326:25 Single Ambig) &rst ixpk= 3326, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 47, 196, igr2=1024,1025,1026,1028,1029,1030, &end # # 66 LEU HN 66 LEU QD+ 5.50 (# 3328:25 Preassigned 4.18, 5.32 A) &rst ixpk= 3328, nxpk= 25, iat=1034, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 51 VAL HN 66 LEU QD+ 5.50 (# 3330:25 Unique 4.34, 6.85 A) &rst ixpk= 3330, nxpk= 25, iat= 799, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 28 VAL HN 65 LEU QD- 5.50 (# 3331:25 Preassigned 5.00, 6.80 A) &rst ixpk= 3331, nxpk= 25, iat= 406, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1024,1025,1026,1028,1029,1030, &end # # 40 PRO HA 39 ILE HG1- 5.50 (# 3332:25 Preassigned 3.43, 4.39 A) &rst ixpk= 3332, nxpk= 25, iat= 624, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 638, 639, &end # # 3 VAL HA 66 LEU QD- 5.50 (# 3333:25 Preassigned 5.45, 7.45 A) &rst ixpk= 3333, nxpk= 25, iat= 20, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 8 ALA HN 31 LEU QD- 5.50 (# 3334:25 Preassigned 4.81, 6.46 A) &rst ixpk= 3334, nxpk= 25, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 460, 461, 462, 464, 465, 466, &end # # 0 AMB 25-3:3335 68 LEU QD1 4.50 (# 3335:25 Single Ambig) &rst ixpk= 3335, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1038,1039, 667, 668, 669, igr2=1077,1078,1079, &end # # 0 AMB 25-3:3336 66 LEU QD- 5.50 (# 3336:25 Single Ambig) &rst ixpk= 3336, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.70, r4=10.20, igr1= 822, 823, 321, 322,1019, igr2=1043,1044,1045,1047,1048,1049, &end # # 51 VAL QG1 66 LEU QD- 5.50 (# 3337:25 Preassigned 2.33, 5.22 A) &rst ixpk= 3337, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 805, 806, 807, igr2=1043,1044,1045,1047,1048,1049, &end # # 43 ASP HN 68 LEU QD1 5.50 (# 3340:25 Preassigned 4.90, 6.20 A) &rst ixpk= 3340, nxpk= 25, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1077,1078,1079, &end # # 67 GLU HN 66 LEU QD- 5.50 (# 3342:25 Preassigned 2.56, 4.68 A) &rst ixpk= 3342, nxpk= 25, iat=1053, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 0 AMB 25-3:3343 22 ILE HG1- 5.50 (# 3343:25 Single Ambig) &rst ixpk= 3343, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 722, 723, 714, igr2= 321, 322, &end # # 53 LYS HN 11 LEU QD+ 5.50 (# 3344:25 Preassigned 4.76, 6.50 A) &rst ixpk= 3344, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 25-3:3345 0 AMB 25-1:3345 5.50 (# 3345:25 Double Ambig) &rst ixpk= 3345, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 839,1055, igr2= 138, 139, 140, 142, 143, 144,1077,1078,1079, &end # # 0 AMB 25-3:3347 0 AMB 25-1:3347 5.50 (# 3347:25 Double Ambig) &rst ixpk= 3347, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23, igr1=1060,1061, 337, 338, igr2= 822, 823, 352, 353, &end # # 53 LYS HD+ 53 LYS HG- 3.50 (# 3351:25 Preassigned 2.42, 2.77 A) &rst ixpk= 3351, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 847, 848, igr2= 844, 845, &end # # 13 TRP HD1 12 LYS HG- 5.50 (# 3352:25 Preassigned 2.38, 2.92 A) &rst ixpk= 3352, nxpk= 25, iat= 156, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 LYS HN 13 LYS HG+ 5.50 (# 3353:25 Preassigned 3.50, 3.92 A) &rst ixpk= 3353, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 LYS HN 13 LYS HG- 5.50 (# 3354:25 Preassigned 3.50, 3.92 A) &rst ixpk= 3354, nxpk= 25, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 14 VAL HN 13 LYS HG+ 5.50 (# 3355:25 Preassigned 3.67, 4.37 A) &rst ixpk= 3355, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 14 VAL HN 13 LYS HG- 5.50 (# 3356:25 Preassigned 3.67, 4.37 A) &rst ixpk= 3356, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 TRP HE1 12 LYS HG+ 5.50 (# 3357:25 Preassigned 3.16, 3.85 A) &rst ixpk= 3357, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 13 TRP HE1 12 LYS HG- 5.50 (# 3358:25 Preassigned 3.16, 3.85 A) &rst ixpk= 3358, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 179, 180, &end # # 53 LYS HB3 59 VAL QG1 5.50 (# 3362:25 Preassigned 3.44, 3.84 A) &rst ixpk= 3362, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 50 GLU HA 48 VAL QG1 5.50 (# 3363:25 Preassigned 3.21, 4.18 A) &rst ixpk= 3363, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 752, 753, 754, &end # # 14 VAL HN 29 ALA QB 5.50 (# 3364:25 Preassigned 5.27, 5.96 A) &rst ixpk= 3364, nxpk= 25, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 31 LEU HN 29 ALA QB 5.50 (# 3365:25 Preassigned 5.24, 6.14 A) &rst ixpk= 3365, nxpk= 25, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 426, 427, 428, &end # # 3 VAL HB 3 VAL QG1 3.50 (# 3367:25 Preassigned 2.40, 2.65 A) &rst ixpk= 3367, nxpk= 25, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 24, 25, 26, &end # # 72 SER HA 71 THR QG2 7.00 (# 3368:25 Preassigned 3.98, 5.67 A) &rst ixpk= 3368, nxpk= 25, iat=1114, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2=1129,1130,1131, &end # # 0 AMB 25-3:3369 16 VAL QG1 7.00 (# 3369:25 Single Ambig) &rst ixpk= 3369, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1= 746, 311, igr2= 233, 234, 235, &end # # 65 LEU HN 64 VAL QG2 5.50 (# 3370:25 Preassigned 4.13, 4.73 A) &rst ixpk= 3370, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1009,1010,1011, &end # # 52 LYS HB3 64 VAL QG2 5.50 (# 3373:25 Preassigned 2.33, 3.02 A) &rst ixpk= 3373, nxpk= 25, iat= 820, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2=1009,1010,1011, &end # # 65 LEU HN 3 VAL QG2 5.50 (# 3375:25 Preassigned 5.92, 6.67 A) &rst ixpk= 3375, nxpk= 25, iat=1015, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 28, 29, 30, &end # # 0 AMB 25-3:3380 59 VAL QG2 5.50 (# 3380:25 Single Ambig) &rst ixpk= 3380, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 119, 992, igr2= 945, 946, 947, &end # # 9 GLY HA+ 59 VAL QG2 5.50 (# 3383:25 Preassigned 3.32, 4.72 A) &rst ixpk= 3383, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 110, 111, igr2= 945, 946, 947, &end # # 59 PHE HD 58 VAL QG2 5.50 (# 3384:25 Preassigned 5.14, 6.48 A) &rst ixpk= 3384, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 923, 931, igr2= 945, 946, 947, &end # # 9 GLY HA+ 8 ALA QB 5.50 (# 3386:25 Preassigned 4.32, 5.24 A) &rst ixpk= 3386, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 110, 111, igr2= 102, 103, 104, &end # # 5 SER HA 4 ILE QG2 5.50 (# 3388:25 Preassigned 6.37, 6.55 A) &rst ixpk= 3388, nxpk= 25, iat= 36, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 60 ASN HA 5 ILE QG2 5.50 (# 3390:25 Preassigned 3.60, 4.36 A) &rst ixpk= 3390, nxpk= 25, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 51, 52, 53, &end # # 12 TRP HE1 30 ILE QG2 5.50 (# 3391:25 Preassigned 5.58, 6.63 A) &rst ixpk= 3391, nxpk= 25, iat= 158, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 438, 439, 440, &end # # 23 GLU HN 22 ILE QG2 4.50 (# 3392:25 Preassigned 3.95, 4.52 A) &rst ixpk= 3392, nxpk= 25, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr2= 317, 318, 319, &end # # 68 LEU HA 47 ILE QG2 5.50 (# 3400:25 Preassigned 4.95, 6.21 A) &rst ixpk= 3400, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 733, 734, 735, &end # # 33 SER HB2 38 ILE QG2 5.50 (# 3401:25 Preassigned 5.46, 6.36 A) &rst ixpk= 3401, nxpk= 25, iat= 489, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 601, 602, 603, &end # # 33 SER HB3 38 ILE QG2 7.00 (# 3402:25 Preassigned 6.19, 7.32 A) &rst ixpk= 3402, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr2= 601, 602, 603, &end # # 34 MET HG+ 34 MET QE 5.50 (# 3404:25 Preassigned 2.49, 3.25 A) &rst ixpk= 3404, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 503, 504, igr2= 507, 508, 509, &end # # 68 LEU HN 48 VAL HA 5.50 (# 3409:25 Preassigned 5.00, 5.09 A) &rst ixpk= 3409, nxpk= 25, iat=1068, 748, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 ASP HB2 57 PHE HA 7.00 (# 3411:25 Preassigned 5.98, 6.06 A) &rst ixpk= 3411, nxpk= 25, iat= 907, 917, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 10 ASN HB2 12 TRP HA 5.50 (# 3412:25 Preassigned 4.78, 4.89 A) &rst ixpk= 3412, nxpk= 25, iat= 119, 150, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL QG2 22 ILE HA 5.50 (# 3413:25 Preassigned 5.25, 6.02 A) &rst ixpk= 3413, nxpk= 25, iat= -1, 313, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 38 ILE QD1 37 GLU HA 5.50 (# 3414:25 Preassigned 2.78, 5.99 A) &rst ixpk= 3414, nxpk= 25, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 58 PHE HB2 57 ASP HA 5.50 (# 3415:25 Preassigned 4.45, 4.52 A) &rst ixpk= 3415, nxpk= 25, iat= 919, 905, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HB 13 LYS HA 5.50 (# 3416:25 Preassigned 4.34, 4.42 A) &rst ixpk= 3416, nxpk= 25, iat= 198, 174, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 BTL HA 35 MET HA 5.50 (# 3417:25 Preassigned 4.43, 4.55 A) &rst ixpk= 3417, nxpk= 25, iat= 515, 565, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HB3 29 ALA HA 5.50 (# 3418:25 Unique 4.70, 4.83 A) &rst ixpk= 3418, nxpk= 25, iat= 177, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HB2 9 GLY HA+ 5.50 (# 3419:25 Preassigned 4.94, 5.87 A) &rst ixpk= 3419, nxpk= 25, iat= 455, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 110, 111, &end # # 3 VAL QG2 65 LEU HB3 5.50 (# 3421:25 Preassigned 5.03, 5.52 A) &rst ixpk= 3421, nxpk= 25, iat= -1,1020, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 28, 29, 30, &end # # 0 AMB 25-3:3422 65 LEU HB2 5.50 (# 3422:25 Single Ambig) &rst ixpk= 3422, nxpk= 25, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 844, 845, 805, 806, 807, &end # # 53 LYS HG- 53 LYS QE 4.50 (# 3423:25 Preassigned 2.21, 2.83 A) &rst ixpk= 3423, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 844, 845, igr2= 850, 851, &end # # 0 AMB 25-3:3424 0 AMB 25-1:3424 5.50 (# 3424:25 Double Ambig) &rst ixpk= 3424, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 687,1089, igr2= 358, 359, 775, 776, &end # # 0 AMB 25-3:3425 52 LYS HE- 5.50 (# 3425:25 Single Ambig) &rst ixpk= 3425, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1057, 820, igr2= 828, 829, &end # # 53 LYS HA 53 LYS QE 5.50 (# 3426:25 Preassigned 4.27, 4.72 A) &rst ixpk= 3426, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 850, 851, &end # # 8 ALA QB 60 ASN HB+ 5.50 (# 3427:25 Preassigned 4.93, 5.94 A) &rst ixpk= 3427, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 955, 956, &end # # 52 LYS HA 52 LYS HE+ 5.50 (# 3428:25 Preassigned 2.63, 4.40 A) &rst ixpk= 3428, nxpk= 25, iat= 817, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 828, 829, &end # # 15 HID HE1 13 LYS HE- 5.50 (# 3429:25 Preassigned 2.34, 3.20 A) &rst ixpk= 3429, nxpk= 25, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 185, 186, &end # # 11 LEU QD+ 57 ASP HB2 5.50 (# 3430:25 Preassigned 3.93, 6.77 A) &rst ixpk= 3430, nxpk= 25, iat= -1, 907, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 54 LYS HN 57 ASP HB2 5.50 (# 3431:25 Preassigned 2.21, 2.53 A) &rst ixpk= 3431, nxpk= 25, iat= 859, 907, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 ASN HA 10 LEU HB2 5.50 (# 3432:25 Preassigned 4.07, 4.11 A) &rst ixpk= 3432, nxpk= 25, iat= 117, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3433 0 AMB 25-1:3433 5.50 (# 3433:25 Double Ambig) &rst ixpk= 3433, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 442, 443, 445, 446, 447, igr2= 398, 399, 398, 399, &end # # 14 VAL QG1 55 GLU HG+ 5.50 (# 3434:25 Preassigned 4.92, 6.04 A) &rst ixpk= 3434, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 200, 201, 202, igr2= 888, 889, &end # # 38 ILE HN 37 GLU HG+ 5.50 (# 3435:25 Preassigned 3.28, 4.83 A) &rst ixpk= 3435, nxpk= 25, iat= 595, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 587, 588, &end # # 0 AMB 25-3:3436 50 GLU HG- 5.50 (# 3436:25 Single Ambig) &rst ixpk= 3436, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 817, 801, igr2= 791, 792, &end # # 50 GLU HA 50 GLU HG+ 5.50 (# 3437:25 Preassigned 2.32, 2.86 A) &rst ixpk= 3437, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 50 GLU HA 50 GLU HG- 5.50 (# 3438:25 Preassigned 2.32, 2.86 A) &rst ixpk= 3438, nxpk= 25, iat= 786, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 791, 792, &end # # 50 GLU HB3 50 GLU HG- 4.50 (# 3439:25 Preassigned 2.38, 2.68 A) &rst ixpk= 3439, nxpk= 25, iat= 789, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 791, 792, &end # # 23 GLU HB2 23 GLU HG- 3.50 (# 3440:25 Preassigned 2.29, 2.74 A) &rst ixpk= 3440, nxpk= 25, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr2= 337, 338, &end # # 26 GLN HG+ 23 GLU HG- 7.00 (# 3441:25 Preassigned 5.93, 7.46 A) &rst ixpk= 3441, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 381, 382, igr2= 337, 338, &end # # 0 AMB 25-3:3442 0 AMB 25-1:3442 5.50 (# 3442:25 Double Ambig) &rst ixpk= 3442, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 250, 251, 822, 823, 321, 322, igr2= 231,1060,1061, &end # # 53 LYS QE 59 VAL HB 5.50 (# 3443:25 Preassigned 4.14, 5.10 A) &rst ixpk= 3443, nxpk= 25, iat= -1, 939, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 0 AMB 25-3:3444 0 AMB 25-1:3444 5.50 (# 3444:25 Double Ambig) &rst ixpk= 3444, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 83,1089, igr2= 972, 973,1060,1061, &end # # 52 LYS HG+ 67 GLU HG- 5.50 (# 3445:25 Preassigned 5.10, 6.28 A) &rst ixpk= 3445, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 822, 823, igr2=1060,1061, &end # # 52 LYS HE+ 67 GLU HG+ 5.50 (# 3446:25 Preassigned 3.00, 5.14 A) &rst ixpk= 3446, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 828, 829, igr2=1060,1061, &end # # 51 VAL HN 50 GLU HB2 5.50 (# 3447:25 Preassigned 4.03, 4.16 A) &rst ixpk= 3447, nxpk= 25, iat= 799, 788, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HN 41 VAL HB 5.50 (# 3448:25 Preassigned 4.68, 4.78 A) &rst ixpk= 3448, nxpk= 25, iat= 406, 651, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HG+ 49 LYS HB3 2.80 (# 3449:25 Preassigned 2.43, 2.79 A) &rst ixpk= 3449, nxpk= 25, iat= -1, 767, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 769, 770, &end # # 0 AMB 25-3:3452 0 AMB 25-1:3452 5.50 (# 3452:25 Double Ambig) &rst ixpk= 3452, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 847, 848, 315, 350, igr2= 820, 334, &end # # 0 AMB 25-3:3453 0 AMB 25-1:3453 4.50 (# 3453:25 Double Ambig) &rst ixpk= 3453, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34, igr1= 692, 693, 825, 826, 844, 845, 767, igr2= 689, 690,1058, 819, &end # # 61 ASN HA 60 GLU HB3 5.50 (# 3455:25 Preassigned 4.93, 4.99 A) &rst ixpk= 3455, nxpk= 25, iat= 953, 970, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 ASN HA 60 GLU HB2 5.50 (# 3456:25 Preassigned 4.56, 4.60 A) &rst ixpk= 3456, nxpk= 25, iat= 953, 969, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HG- 52 LYS QD 3.50 (# 3458:25 Preassigned 2.33, 2.73 A) &rst ixpk= 3458, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 822, 823, igr2= 825, 826, &end # # 33 SER HB3 38 ILE HG1- 5.50 (# 3459:25 Preassigned 3.95, 4.78 A) &rst ixpk= 3459, nxpk= 25, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 605, 606, &end # # 66 LEU HA 66 LEU QD- 5.50 (# 3460:25 Preassigned 2.17, 3.88 A) &rst ixpk= 3460, nxpk= 25, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr2=1043,1044,1045,1047,1048,1049, &end # # 66 LEU HG 66 LEU QD+ 3.50 (# 3461:25 Preassigned 2.38, 2.67 A) &rst ixpk= 3461, nxpk= 25, iat=1041, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr2=1043,1044,1045,1047,1048,1049, &end # # 53 LYS HN 53 LYS HG- 5.50 (# 3463:25 Preassigned 3.27, 3.91 A) &rst ixpk= 3463, nxpk= 25, iat= 837, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 844, 845, &end # # 18 ALA HN 17 LYS HG- 5.50 (# 3464:25 Preassigned 3.92, 4.61 A) &rst ixpk= 3464, nxpk= 25, iat= 265, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 17 VAL HA 16 LYS HG- 5.50 (# 3465:25 Preassigned 3.51, 4.33 A) &rst ixpk= 3465, nxpk= 25, iat= 229, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 250, 251, &end # # 41 VAL HA 28 VAL QG2 5.50 (# 3466:25 Preassigned 2.37, 3.55 A) &rst ixpk= 3466, nxpk= 25, iat= 649, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 416, 417, 418, &end # # 0 AMB 25-3:3467 48 VAL QG2 5.50 (# 3467:25 Single Ambig) &rst ixpk= 3467, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 284, 245, igr2= 756, 757, 758, &end # # 16 VAL HB 48 VAL QG2 3.50 (# 3468:25 Preassigned 2.17, 3.33 A) &rst ixpk= 3468, nxpk= 25, iat= 231, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr2= 756, 757, 758, &end # # 0 AMB 25-3:3469 28 VAL QG2 5.50 (# 3469:25 Single Ambig) &rst ixpk= 3469, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1022, 638, 639, igr2= 416, 417, 418, &end # # 66 LEU HB+ 51 VAL QG2 7.00 (# 3470:25 Preassigned 4.37, 6.77 A) &rst ixpk= 3470, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94, igr1=1038,1039, igr2= 809, 810, 811, &end # # 0 AMB 25-3:3471 51 VAL QG1 5.50 (# 3471:25 Single Ambig) &rst ixpk= 3471, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 245, 861, igr2= 805, 806, 807, &end # # 53 LYS HA 51 VAL QG1 5.50 (# 3472:25 Unique 4.75, 5.85 A) &rst ixpk= 3472, nxpk= 25, iat= 839, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 805, 806, 807, &end # # 11 LEU QD- 51 VAL QG1 5.50 (# 3474:25 Preassigned 4.71, 6.97 A) &rst ixpk= 3474, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 138, 139, 140, 142, 143, 144, igr2= 805, 806, 807, &end # # 11 LEU HG 14 VAL QG2 5.50 (# 3475:25 Preassigned 2.35, 2.87 A) &rst ixpk= 3475, nxpk= 25, iat= 136, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 204, 205, 206, &end # # 11 LEU HN 59 VAL QG1 5.50 (# 3476:25 Preassigned 3.58, 4.61 A) &rst ixpk= 3476, nxpk= 25, iat= 129, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 941, 942, 943, &end # # 53 LYS HB3 51 VAL QG1 5.50 (# 3477:25 Preassigned 5.01, 6.02 A) &rst ixpk= 3477, nxpk= 25, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 805, 806, 807, &end # # 29 ALA QB 14 VAL QG1 5.50 (# 3479:25 Preassigned 2.80, 5.02 A) &rst ixpk= 3479, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 426, 427, 428, igr2= 200, 201, 202, &end # # 0 AMB 25-3:3484 8 ALA QB 5.50 (# 3484:25 Single Ambig) &rst ixpk= 3484, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 85, 86, 970, igr2= 102, 103, 104, &end # # 68 LEU QD2 16 VAL QG2 5.50 (# 3486:25 Preassigned 5.49, 7.27 A) &rst ixpk= 3486, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1081,1082,1083, igr2= 237, 238, 239, &end # # 0 AMB 25-3:3488 39 PRO HD- 5.50 (# 3488:25 Single Ambig) &rst ixpk= 3488, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 582, 434, igr2= 615, 616, &end # # 68 GLU HA 67 LEU HB3 5.50 (# 3489:25 Preassigned 5.46, 5.51 A) &rst ixpk= 3489, nxpk= 25, iat=1055,1073, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:3490 0 AMB 25-1:3490 5.50 (# 3490:25 Double Ambig) &rst ixpk= 3490, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1036,1070, igr2=1057, 820, &end # # 35 BTL H5 37 GLU QB 5.50 (# 3491:25 Preassigned 2.45, 4.19 A) &rst ixpk= 3491, nxpk= 25, iat= 551, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 584, 585, &end # # 33 SER HN 7 MET QE 5.50 (# 3494:25 Unique 5.64, 6.51 A) &rst ixpk= 3494, nxpk= 25, iat= 485, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 92, 93, 94, &end # # 58 PHE HZ 34 MET QE 5.50 (# 3495:25 Preassigned 4.12, 5.01 A) &rst ixpk= 3495, nxpk= 25, iat= 927, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 507, 508, 509, &end # # 60 ASN HA 34 MET QE 5.50 (# 3499:25 Preassigned 5.41, 6.67 A) &rst ixpk= 3499, nxpk= 25, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr2= 507, 508, 509, &end # # 13 LYS HG+ 15 HID HE1 5.50 (# 5000:25 Preassigned 3.47, 4.51 A) &rst ixpk= 5000, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 13 LYS HG- 15 HID HE1 4.50 (# 5001:25 Preassigned 3.47, 4.51 A) &rst ixpk= 5001, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 179, 180, &end # # 0 AMB 25-3:5002 15 HID HE1 4.50 (# 5002:25 Single Ambig) &rst ixpk= 5002, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 176, 445, 446, 447, 442, 443, &end # # 0 AMB 25-3:5003 15 HID HE1 3.50 (# 5003:25 Single Ambig) &rst ixpk= 5003, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 182, 183, 177, &end # # 30 ILE HG1+ 15 HID HE1 5.50 (# 5004:25 Preassigned 4.59, 5.35 A) &rst ixpk= 5004, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 442, 443, &end # # 13 LYS HD- 15 HID HE1 4.50 (# 5005:25 Preassigned 2.38, 3.35 A) &rst ixpk= 5005, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 182, 183, &end # # 30 ILE HB 15 HID HE1 7.00 (# 5006:25 Preassigned 5.43, 5.72 A) &rst ixpk= 5006, nxpk= 25, iat= 436, 220, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 13 LYS HE+ 15 HID HE1 5.50 (# 5007:25 Preassigned 2.34, 3.20 A) &rst ixpk= 5007, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 185, 186, &end # # 13 LYS HE- 15 HID HE1 5.50 (# 5008:25 Preassigned 2.34, 3.20 A) &rst ixpk= 5008, nxpk= 25, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 185, 186, &end # # 13 LYS HA 15 HID HE1 5.50 (# 5009:25 Unique 4.94, 5.13 A) &rst ixpk= 5009, nxpk= 25, iat= 174, 220, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HD2 15 HID HE1 5.50 (# 5011:25 Preassigned 4.24, 4.25 A) &rst ixpk= 5011, nxpk= 25, iat= 223, 220, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HD1 15 HID HE1 7.00 (# 5012:25 Preassigned 7.06, 7.08 A) &rst ixpk= 5012, nxpk= 25, iat= 156, 220, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 58 PHE HB3 58 PHE HD 4.50 (# 5015:25 Preassigned 2.37, 3.08 A) &rst ixpk= 5015, nxpk= 25, iat= 920, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 923, 931, &end # # 58 PHE HB2 58 PHE HD 4.50 (# 5016:25 Preassigned 2.55, 3.11 A) &rst ixpk= 5016, nxpk= 25, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr2= 923, 931, &end # # 58 PHE HA 58 PHE HD 5.50 (# 5017:25 Preassigned 2.62, 3.52 A) &rst ixpk= 5017, nxpk= 25, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 923, 931, &end # # 10 ASN HA 58 PHE HD 5.50 (# 5018:25 Preassigned 3.95, 5.36 A) &rst ixpk= 5018, nxpk= 25, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 923, 931, &end # # 0 AMB 25-3:5019 58 PHE HD 5.50 (# 5019:25 Single Ambig) &rst ixpk= 5019, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 935, 915, igr2= 923, 931, &end # # 8 ALA QB 58 PHE HE 5.50 (# 5020:25 Preassigned 4.38, 6.48 A) &rst ixpk= 5020, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 102, 103, 104, igr2= 925, 929, &end # # 58 PHE HD 58 PHE HE 2.80 (# 5021:25 Preassigned 2.48, 3.73 A) &rst ixpk= 5021, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr1= 923, 931, igr2= 925, 929, &end # # 8 ALA QB 58 PHE HZ 4.50 (# 5022:25 Preassigned 4.40, 5.50 A) &rst ixpk= 5022, nxpk= 25, iat= -1, 927, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 102, 103, 104, &end # # 13 LYS HG+ 12 TRP HD1 5.50 (# 5023:25 Preassigned 2.38, 2.92 A) &rst ixpk= 5023, nxpk= 25, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 13 LYS HG- 12 TRP HD1 5.50 (# 5024:25 Preassigned 2.38, 2.92 A) &rst ixpk= 5024, nxpk= 25, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 0 AMB 25-3:5025 12 TRP HD1 4.50 (# 5025:25 Single Ambig) &rst ixpk= 5025, nxpk= 25, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 445, 446, 447, 438, 439, 440, 442, 443, &end # # 13 LYS HB3 12 TRP HD1 5.50 (# 5026:25 Preassigned 5.21, 5.25 A) &rst ixpk= 5026, nxpk= 25, iat= 177, 156, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:5027 12 TRP HD1 5.50 (# 5027:25 Single Ambig) &rst ixpk= 5027, nxpk= 25, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 474, 543, 442, 443, &end # # 30 ILE HB 12 TRP HD1 5.50 (# 5028:25 Unique 5.07, 5.11 A) &rst ixpk= 5028, nxpk= 25, iat= 436, 156, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HE+ 12 TRP HD1 5.50 (# 5029:25 Preassigned 3.85, 4.88 A) &rst ixpk= 5029, nxpk= 25, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 185, 186, &end # # 35 BTL H4 12 TRP HD1 5.50 (# 5030:25 Preassigned 5.05, 5.31 A) &rst ixpk= 5030, nxpk= 25, iat= 559, 156, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HB3 12 TRP HD1 4.50 (# 5032:25 Preassigned 3.62, 3.71 A) &rst ixpk= 5032, nxpk= 25, iat= 153, 156, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HB2 12 TRP HD1 4.50 (# 5033:25 Preassigned 3.59, 3.62 A) &rst ixpk= 5033, nxpk= 25, iat= 152, 156, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 LEU HA 11 TRP HD1 7.00 (# 5034:25 Preassigned 6.77, 6.99 A) &rst ixpk= 5034, nxpk= 25, iat= 131, 156, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 13 LYS HA 12 TRP HD1 5.50 (# 5035:25 Preassigned 4.16, 4.31 A) &rst ixpk= 5035, nxpk= 25, iat= 174, 156, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HA 12 TRP HD1 4.50 (# 5036:25 Preassigned 2.70, 2.85 A) &rst ixpk= 5036, nxpk= 25, iat= 150, 156, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL HN3 12 TRP HD1 7.00 (# 5037:25 Preassigned 6.91, 6.96 A) &rst ixpk= 5037, nxpk= 25, iat= 553, 156, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 25-3:5038 12 TRP HD1 5.50 (# 5038:25 Single Ambig) &rst ixpk= 5038, nxpk= 25, iat= -1, 156, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 161, 167, &end # # 13 LYS HN 12 TRP HD1 5.50 (# 5039:25 Preassigned 4.20, 4.25 A) &rst ixpk= 5039, nxpk= 25, iat= 172, 156, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HE1 12 TRP HD1 2.80 (# 5040:25 Preassigned 2.53, 2.53 A) &rst ixpk= 5040, nxpk= 25, iat= 158, 156, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:5041 12 TRP HH2 5.50 (# 5041:25 Single Ambig) &rst ixpk= 5041, nxpk= 25, iat= -1, 163, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 445, 446, 447, 442, 443, &end # # 35 BTL H4 12 TRP HH2 5.50 (# 5042:25 Preassigned 5.25, 5.67 A) &rst ixpk= 5042, nxpk= 25, iat= 559, 163, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HN2 12 TRP HH2 7.00 (# 5043:25 Preassigned 5.77, 5.88 A) &rst ixpk= 5043, nxpk= 25, iat= 557, 163, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 12 TRP HZ2 12 TRP HH2 2.80 (# 5044:25 Preassigned 2.49, 2.49 A) &rst ixpk= 5044, nxpk= 25, iat= 161, 163, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 TRP HE1 12 TRP HH2 5.50 (# 5045:25 Preassigned 5.05, 5.07 A) &rst ixpk= 5045, nxpk= 25, iat= 158, 163, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 25-3:5046 12 TRP HZ3 4.50 (# 5046:25 Single Ambig) &rst ixpk= 5046, nxpk= 25, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 445, 446, 447, 442, 443, &end # # 37 GLU HG- 12 TRP HZ3 5.50 (# 5047:25 Preassigned 2.19, 3.71 A) &rst ixpk= 5047, nxpk= 25, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 587, 588, &end # # 37 GLU QB 12 TRP HZ3 5.50 (# 5048:25 Preassigned 2.11, 2.64 A) &rst ixpk= 5048, nxpk= 25, iat= -1, 165, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 584, 585, &end # # 35 BTL H4 12 TRP HZ3 5.50 (# 5049:25 Preassigned 4.25, 4.97 A) &rst ixpk= 5049, nxpk= 25, iat= 559, 165, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HB 12 TRP HE3 4.50 (# 5051:25 Preassigned 3.94, 4.12 A) &rst ixpk= 5051, nxpk= 25, iat= 436, 167, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 25-3:5052 12 TRP HE3 5.50 (# 5052:25 Single Ambig) &rst ixpk= 5052, nxpk= 25, iat= -1, 167, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 587, 588, 477, 478, 185, 186, &end # # 35 BTL H4 12 TRP HE3 5.50 (# 5053:25 Preassigned 3.32, 3.97 A) &rst ixpk= 5053, nxpk= 25, iat= 559, 167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H5 12 TRP HE3 5.50 (# 5054:25 Preassigned 2.81, 3.05 A) &rst ixpk= 5054, nxpk= 25, iat= 551, 167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HB3 12 TRP HE3 4.50 (# 5055:25 Preassigned 2.77, 2.85 A) &rst ixpk= 5055, nxpk= 25, iat= 153, 167, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HB2 12 TRP HE3 5.50 (# 5056:25 Preassigned 2.93, 3.01 A) &rst ixpk= 5056, nxpk= 25, iat= 152, 167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HA 12 TRP HE3 5.50 (# 5057:25 Preassigned 5.18, 5.22 A) &rst ixpk= 5057, nxpk= 25, iat= 150, 167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HZ3 12 TRP HE3 3.50 (# 5058:25 Preassigned 2.46, 2.47 A) &rst ixpk= 5058, nxpk= 25, iat= 165, 167, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 25-3:5059 15 HID HD2 5.50 (# 5059:25 Single Ambig) &rst ixpk= 5059, nxpk= 25, iat= -1, 223, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 412, 413, 414, 179, 180, &end # # 0 AMB 25-3:5060 15 HID HD2 4.50 (# 5060:25 Single Ambig) &rst ixpk= 5060, nxpk= 25, iat= -1, 223, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 176, 233, 234, 235, &end # # 30 ILE HG1+ 15 HID HD2 5.50 (# 5061:25 Preassigned 2.81, 3.65 A) &rst ixpk= 5061, nxpk= 25, iat= -1, 223, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 442, 443, &end # # 27 GLU HG- 15 HID HD2 3.50 (# 5062:25 Preassigned 2.56, 3.26 A) &rst ixpk= 5062, nxpk= 25, iat= -1, 223, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 398, 399, &end # # 27 GLU HB2 15 HID HD2 5.50 (# 5063:25 Preassigned 5.60, 5.68 A) &rst ixpk= 5063, nxpk= 25, iat= 395, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HG+ 15 HID HD2 4.50 (# 5064:25 Preassigned 2.56, 3.26 A) &rst ixpk= 5064, nxpk= 25, iat= -1, 223, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 15 HID HB2 15 HID HD2 3.50 (# 5065:25 Preassigned 2.65, 2.66 A) &rst ixpk= 5065, nxpk= 25, iat= 214, 223, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 HID HB3 15 HID HD2 4.50 (# 5066:25 Preassigned 3.77, 3.79 A) &rst ixpk= 5066, nxpk= 25, iat= 215, 223, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 ALA HA 15 HID HD2 5.50 (# 5067:25 Preassigned 2.21, 2.25 A) &rst ixpk= 5067, nxpk= 25, iat= 424, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HA 15 HID HD2 5.50 (# 5068:25 Preassigned 5.31, 5.39 A) &rst ixpk= 5068, nxpk= 25, iat= 393, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HA 15 HID HD2 4.50 (# 5069:25 Preassigned 3.98, 4.08 A) &rst ixpk= 5069, nxpk= 25, iat= 408, 223, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HA 15 HID HD2 5.50 (# 5071:25 Preassigned 4.47, 4.50 A) &rst ixpk= 5071, nxpk= 25, iat= 212, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HE1 15 HID HD2 5.50 (# 5072:25 Preassigned 4.24, 4.25 A) &rst ixpk= 5072, nxpk= 25, iat= 220, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA HN 15 HID HD2 5.50 (# 5073:25 Preassigned 3.37, 3.49 A) &rst ixpk= 5073, nxpk= 25, iat= 422, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HN 15 HID HD2 5.50 (# 5074:25 Preassigned 3.34, 3.41 A) &rst ixpk= 5074, nxpk= 25, iat= 210, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HN 15 HID HD2 5.50 (# 5075:25 Preassigned 3.94, 4.03 A) &rst ixpk= 5075, nxpk= 25, iat= 432, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HN 15 HID HD2 5.50 (# 5076:25 Preassigned 4.33, 4.46 A) &rst ixpk= 5076, nxpk= 25, iat= 406, 223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HN2 12 TRP HZ2 7.00 (# 5078:25 Preassigned 4.78, 4.94 A) &rst ixpk= 5078, nxpk= 25, iat= 557, 161, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 12 TRP HE1 12 TRP HZ2 4.50 (# 5079:25 Preassigned 2.86, 2.89 A) &rst ixpk= 5079, nxpk= 25, iat= 158, 161, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 TRP HH2 12 TRP HZ2 2.80 (# 5080:25 Preassigned 2.49, 2.49 A) &rst ixpk= 5080, nxpk= 25, iat= 163, 161, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 25-3:5081 12 TRP HZ2 5.50 (# 5081:25 Single Ambig) &rst ixpk= 5081, nxpk= 25, iat= -1, 161, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 185, 186, 587, 588, &end # # 13 LYS HE- 12 TRP HZ2 5.50 (# 5082:25 Preassigned 3.70, 4.89 A) &rst ixpk= 5082, nxpk= 25, iat= -1, 161, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 185, 186, &end # # 35 BTL H4 12 TRP HZ2 5.50 (# 5083:25 Preassigned 5.45, 5.52 A) &rst ixpk= 5083, nxpk= 25, iat= 559, 161, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H5 12 TRP HZ2 5.50 (# 5084:25 Preassigned 4.85, 4.97 A) &rst ixpk= 5084, nxpk= 25, iat= 551, 161, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HB3 49 LYS HN 2.80 (# 0:15 Preassigned 2.40, 2.47 A) &rst ixpk= 0, nxpk= 15, iat= 767, 762, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, &end # # 69 SER HN 49 LYS HN 5.50 (# 1:15 Preassigned 3.05, 3.34 A) &rst ixpk= 1, nxpk= 15, iat=1087, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HN 49 LYS HN 5.50 (# 2:15 Preassigned 3.76, 4.02 A) &rst ixpk= 2, nxpk= 15, iat=1053, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HN 49 LYS HN 2.80 (# 3:15 Preassigned 1.96, 2.23 A) &rst ixpk= 3, nxpk= 15, iat= 784, 762, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 68 LEU HA 49 LYS HN 2.80 (# 4:15 Preassigned 1.86, 2.02 A) &rst ixpk= 4, nxpk= 15, iat=1070, 762, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 69 SER HA 49 LYS HN 5.50 (# 5:15 Preassigned 4.95, 5.29 A) &rst ixpk= 5, nxpk= 15, iat=1089, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HA 49 LYS HN 3.50 (# 6:15 Preassigned 2.94, 2.96 A) &rst ixpk= 6, nxpk= 15, iat= 764, 762, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 SER QB 49 LYS HN 7.00 (# 7:15 Preassigned 4.70, 5.90 A) &rst ixpk= 7, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1091,1092, &end # # 49 LYS HB2 49 LYS HN 3.50 (# 8:15 Preassigned 2.57, 2.75 A) &rst ixpk= 8, nxpk= 15, iat= 766, 762, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 VAL QG2 48 LYS HN 5.50 (# 9:15 Preassigned 4.26, 5.07 A) &rst ixpk= 9, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 0 AMB 15-3:10 49 LYS HN 5.50 (# 10:15 Single Ambig) &rst ixpk= 10, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 809, 810, 811, &end # # 49 VAL QG1 48 LYS HN 3.50 (# 11:15 Preassigned 2.72, 3.65 A) &rst ixpk= 11, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 752, 753, 754, &end # # 68 LEU QD2 49 LYS HN 4.50 (# 12:15 Preassigned 3.01, 4.00 A) &rst ixpk= 12, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1081,1082,1083, &end # # 49 VAL HA 48 LYS HN 2.80 (# 13:15 Preassigned 2.13, 2.18 A) &rst ixpk= 13, nxpk= 15, iat= 748, 762, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:14 49 LYS HN 5.50 (# 14:15 Single Ambig) &rst ixpk= 14, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 769, 770, 269, 270, 271, &end # # 0 AMB 15-3:15 12 TRP HN 5.50 (# 15:15 Single Ambig) &rst ixpk= 15, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 136, 177, &end # # 32 GLU HN 12 TRP HN 4.50 (# 16:15 Preassigned 2.31, 2.37 A) &rst ixpk= 16, nxpk= 15, iat= 470, 148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ILE HN 12 TRP HN 5.50 (# 17:15 Preassigned 3.94, 4.96 A) &rst ixpk= 17, nxpk= 15, iat= 432, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 12 TRP HN 3.50 (# 18:15 Preassigned 2.48, 3.39 A) &rst ixpk= 18, nxpk= 15, iat= 172, 148, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 TRP HE3 12 TRP HN 5.50 (# 19:15 Preassigned 4.64, 4.73 A) &rst ixpk= 19, nxpk= 15, iat= 167, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HA 12 TRP HN 4.50 (# 20:15 Preassigned 2.59, 2.63 A) &rst ixpk= 20, nxpk= 15, iat= 150, 148, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 LEU HA 11 TRP HN 2.80 (# 22:15 Preassigned 2.18, 2.40 A) &rst ixpk= 22, nxpk= 15, iat= 131, 148, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 12 TRP HB2 12 TRP HN 3.50 (# 23:15 Preassigned 2.30, 2.36 A) &rst ixpk= 23, nxpk= 15, iat= 152, 148, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 TRP HB3 12 TRP HN 3.50 (# 24:15 Preassigned 2.40, 2.50 A) &rst ixpk= 24, nxpk= 15, iat= 153, 148, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:25 12 TRP HN 5.50 (# 25:15 Single Ambig) &rst ixpk= 25, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 134, 436, &end # # 0 AMB 15-3:26 12 TRP HN 5.50 (# 26:15 Single Ambig) &rst ixpk= 26, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 133, 426, 427, 428, 442, 443, &end # # 30 ILE QG2 12 TRP HN 5.50 (# 27:15 Preassigned 4.01, 5.76 A) &rst ixpk= 27, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 12 LEU QD+ 11 TRP HN 4.50 (# 28:15 Preassigned 3.88, 5.81 A) &rst ixpk= 28, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 15-3:29 12 TRP HN 4.50 (# 29:15 Single Ambig) &rst ixpk= 29, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 138, 139, 140, 142, 143, 144, &end # # 38 ILE HN 31 LEU HN 4.50 (# 31:15 Preassigned 3.00, 3.09 A) &rst ixpk= 31, nxpk= 15, iat= 595, 451, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 ILE HA 30 LEU HN 2.80 (# 32:15 Preassigned 2.19, 2.21 A) &rst ixpk= 32, nxpk= 15, iat= 434, 451, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 38 ILE HB 31 LEU HN 5.50 (# 33:15 Preassigned 3.37, 3.47 A) &rst ixpk= 33, nxpk= 15, iat= 599, 451, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HB3 31 LEU HN 4.50 (# 34:15 Preassigned 3.56, 3.57 A) &rst ixpk= 34, nxpk= 15, iat= 456, 451, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:35 31 LEU HN 4.50 (# 35:15 Single Ambig) &rst ixpk= 35, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 455, 638, 639, &end # # 39 PRO HA 31 LEU HN 5.50 (# 36:15 Preassigned 3.41, 3.53 A) &rst ixpk= 36, nxpk= 15, iat= 624, 451, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 ILE QG2 30 LEU HN 4.50 (# 37:15 Preassigned 2.58, 3.18 A) &rst ixpk= 37, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 438, 439, 440, &end # # 12 TRP HD1 12 TRP HE1 2.80 (# 39:15 Preassigned 2.53, 2.53 A) &rst ixpk= 39, nxpk= 15, iat= 156, 158, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 13 LYS HE- 12 TRP HE1 5.50 (# 41:15 Preassigned 3.21, 4.39 A) &rst ixpk= 41, nxpk= 15, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 185, 186, &end # # 13 LYS HE+ 12 TRP HE1 5.50 (# 42:15 Preassigned 3.21, 4.39 A) &rst ixpk= 42, nxpk= 15, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 185, 186, &end # # 0 AMB 15-3:43 12 TRP HE1 5.50 (# 43:15 Single Ambig) &rst ixpk= 43, nxpk= 15, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 445, 446, 447, 438, 439, 440, &end # # 13 LYS HG- 12 TRP HE1 5.50 (# 44:15 Preassigned 3.16, 3.85 A) &rst ixpk= 44, nxpk= 15, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 13 LYS HG+ 12 TRP HE1 5.50 (# 45:15 Preassigned 3.16, 3.85 A) &rst ixpk= 45, nxpk= 15, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 12 TRP HH2 12 TRP HE1 5.50 (# 46:15 Preassigned 5.05, 5.07 A) &rst ixpk= 46, nxpk= 15, iat= 163, 158, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H4 12 TRP HE1 7.00 (# 47:15 Unique 5.04, 5.31 A) &rst ixpk= 47, nxpk= 15, iat= 559, 158, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 35 BTL H62 35 BTL HZ1 7.00 (# 48:15 Preassigned 6.39, 6.95 A) &rst ixpk= 48, nxpk= 15, iat= 548, 529, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 35 BTL HE- 35 BTL HZ1 3.50 (# 49:15 Preassigned 2.29, 2.66 A) &rst ixpk= 49, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 526, 527, &end # # 35 BTL HE+ 35 BTL HZ1 2.80 (# 50:15 Preassigned 2.29, 2.66 A) &rst ixpk= 50, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 526, 527, &end # # 35 BTL H10+ 35 BTL HZ1 3.50 (# 51:15 Preassigned 2.10, 2.84 A) &rst ixpk= 51, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 533, 534, &end # # 0 AMB 15-3:52 35 BTL HZ1 2.80 (# 52:15 Single Ambig) &rst ixpk= 52, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 533, 534, 517, &end # # 35 BTL H92 35 BTL HZ1 4.50 (# 53:15 Preassigned 2.28, 3.99 A) &rst ixpk= 53, nxpk= 15, iat= 536, 529, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 BTL HD+ 35 BTL HZ1 4.50 (# 54:15 Preassigned 2.36, 3.49 A) &rst ixpk= 54, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 523, 524, &end # # 0 AMB 15-3:55 35 BTL HZ1 3.50 (# 55:15 Single Ambig) &rst ixpk= 55, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 537, 520, 521, 540, &end # # 35 BTL H82 35 BTL HZ1 4.50 (# 56:15 Preassigned 2.86, 3.28 A) &rst ixpk= 56, nxpk= 15, iat= 539, 529, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 GLN HN 26 GLU HN 5.50 (# 57:15 Preassigned 4.56, 4.59 A) &rst ixpk= 57, nxpk= 15, iat= 374, 391, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HA 27 GLU HN 4.50 (# 59:15 Preassigned 2.87, 2.88 A) &rst ixpk= 59, nxpk= 15, iat= 393, 391, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 GLN HA 26 GLU HN 2.80 (# 60:15 Preassigned 2.25, 2.28 A) &rst ixpk= 60, nxpk= 15, iat= 376, 391, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 27 GLN HG+ 26 GLU HN 3.50 (# 61:15 Preassigned 2.39, 3.15 A) &rst ixpk= 61, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 381, 382, &end # # 0 AMB 15-3:62 27 GLU HN 2.80 (# 62:15 Single Ambig) &rst ixpk= 62, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 381, 382, 395, &end # # 27 GLU HB3 27 GLU HN 2.80 (# 63:15 Preassigned 2.42, 2.45 A) &rst ixpk= 63, nxpk= 15, iat= 396, 391, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:65 27 GLU HN 5.50 (# 65:15 Single Ambig) &rst ixpk= 65, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 663, 647, 628, &end # # 28 VAL HN 42 ALA HN 5.50 (# 67:15 Preassigned 3.74, 3.90 A) &rst ixpk= 67, nxpk= 15, iat= 406, 663, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:69 42 ALA HN 5.50 (# 69:15 Single Ambig) &rst ixpk= 69, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 675, 408, &end # # 35 BTL HN 34 MET HN 4.50 (# 71:15 Preassigned 2.62, 2.74 A) &rst ixpk= 71, nxpk= 15, iat= 513, 496, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 SER HA 33 MET HN 2.80 (# 74:15 Preassigned 2.23, 2.31 A) &rst ixpk= 74, nxpk= 15, iat= 487, 496, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:76 34 MET HN 2.80 (# 76:15 Single Ambig) &rst ixpk= 76, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 498, 110, 111, &end # # 9 GLY HA- 34 MET HN 5.50 (# 77:15 Preassigned 3.18, 3.86 A) &rst ixpk= 77, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 35 BTL HA 34 MET HN 5.50 (# 78:15 Preassigned 4.77, 4.89 A) &rst ixpk= 78, nxpk= 15, iat= 515, 496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 SER HB2 33 MET HN 5.50 (# 79:15 Preassigned 4.54, 4.59 A) &rst ixpk= 79, nxpk= 15, iat= 489, 496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 SER HB3 33 MET HN 5.50 (# 80:15 Preassigned 4.08, 4.25 A) &rst ixpk= 80, nxpk= 15, iat= 490, 496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 MET HG+ 34 MET HN 4.50 (# 81:15 Preassigned 2.85, 3.67 A) &rst ixpk= 81, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 503, 504, &end # # 34 MET HG- 34 MET HN 4.50 (# 82:15 Preassigned 2.85, 3.67 A) &rst ixpk= 82, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 503, 504, &end # # 34 MET QB 34 MET HN 4.50 (# 83:15 Preassigned 3.50, 3.82 A) &rst ixpk= 83, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 500, 501, &end # # 0 AMB 15-3:86 51 VAL HN 3.50 (# 86:15 Single Ambig) &rst ixpk= 86, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 801, 817, &end # # 51 GLU HA 50 VAL HN 2.80 (# 87:15 Preassigned 2.26, 2.35 A) &rst ixpk= 87, nxpk= 15, iat= 786, 799, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 51 VAL HB 51 VAL HN 3.50 (# 88:15 Preassigned 2.67, 2.77 A) &rst ixpk= 88, nxpk= 15, iat= 803, 799, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 GLU HG- 50 VAL HN 3.50 (# 89:15 Preassigned 2.13, 2.87 A) &rst ixpk= 89, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 791, 792, &end # # 51 GLU HB3 50 VAL HN 4.50 (# 90:15 Preassigned 3.22, 3.65 A) &rst ixpk= 90, nxpk= 15, iat= 789, 799, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 ALA QB 51 VAL HN 4.50 (# 91:15 Preassigned 3.69, 5.01 A) &rst ixpk= 91, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 269, 270, 271, &end # # 51 VAL QG1 51 VAL HN 4.50 (# 92:15 Preassigned 4.50, 4.72 A) &rst ixpk= 92, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 805, 806, 807, &end # # 51 VAL QG2 51 VAL HN 3.50 (# 93:15 Preassigned 2.41, 3.49 A) &rst ixpk= 93, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 809, 810, 811, &end # # 51 GLU HN 50 VAL HN 5.50 (# 94:15 Preassigned 4.26, 4.34 A) &rst ixpk= 94, nxpk= 15, iat= 784, 799, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL QG1 51 VAL HN 5.50 (# 95:15 Preassigned 3.99, 4.71 A) &rst ixpk= 95, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 52 LYS HN 51 VAL HN 5.50 (# 96:15 Preassigned 3.92, 4.28 A) &rst ixpk= 96, nxpk= 15, iat= 815, 799, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 GLU HN 42 ALA HN 5.50 (# 97:15 Preassigned 4.87, 4.90 A) &rst ixpk= 97, nxpk= 15, iat= 391, 663, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ASP HN 42 ALA HN 4.50 (# 98:15 Preassigned 4.31, 4.40 A) &rst ixpk= 98, nxpk= 15, iat= 673, 663, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 GLN HN 42 ALA HN 5.50 (# 100:15 Preassigned 3.15, 3.26 A) &rst ixpk= 100, nxpk= 15, iat= 374, 663, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 VAL HA 41 ALA HN 2.80 (# 101:15 Preassigned 2.29, 2.31 A) &rst ixpk= 101, nxpk= 15, iat= 649, 663, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 27 GLU HA 42 ALA HN 4.50 (# 102:15 Preassigned 3.86, 3.93 A) &rst ixpk= 102, nxpk= 15, iat= 393, 663, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 ALA HA 42 ALA HN 3.50 (# 103:15 Preassigned 2.80, 2.83 A) &rst ixpk= 103, nxpk= 15, iat= 665, 663, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 VAL HB 41 ALA HN 3.50 (# 104:15 Preassigned 2.49, 2.58 A) &rst ixpk= 104, nxpk= 15, iat= 651, 663, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 ALA QB 42 ALA HN 2.80 (# 106:15 Preassigned 2.41, 2.83 A) &rst ixpk= 106, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 667, 668, 669, &end # # 28 VAL QG2 42 ALA HN 4.50 (# 108:15 Preassigned 2.81, 3.81 A) &rst ixpk= 108, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 416, 417, 418, &end # # 28 VAL QG1 42 ALA HN 4.50 (# 110:15 Preassigned 2.52, 3.57 A) &rst ixpk= 110, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 412, 413, 414, &end # # 73 GLN HA 73 GLN HN 4.50 (# 114:15 Preassigned 2.23, 2.84 A) &rst ixpk= 114, nxpk= 15, iat=1139,1137, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 THR HA 72 GLN HN 3.50 (# 115:15 Preassigned 2.22, 2.82 A) &rst ixpk= 115, nxpk= 15, iat=1125,1137, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 73 THR HB 72 GLN HN 5.50 (# 116:15 Preassigned 2.39, 3.20 A) &rst ixpk= 116, nxpk= 15, iat=1127,1137, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 GLN HB- 73 GLN HN 5.50 (# 117:15 Preassigned 2.33, 3.40 A) &rst ixpk= 117, nxpk= 15, iat= -1,1137, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1141,1142, &end # # 71 SER HA 73 GLN HN 5.50 (# 118:15 Preassigned 3.09, 5.44 A) &rst ixpk= 118, nxpk= 15, iat=1114,1137, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:119 38 ILE HN 5.50 (# 119:15 Single Ambig) &rst ixpk= 119, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 580, 485, &end # # 32 GLU HA 38 ILE HN 5.50 (# 120:15 Preassigned 3.94, 4.08 A) &rst ixpk= 120, nxpk= 15, iat= 472, 595, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE QD1 38 ILE HN 5.50 (# 121:15 Preassigned 2.61, 5.05 A) &rst ixpk= 121, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 31 LEU HN 38 ILE HN 4.50 (# 122:15 Preassigned 3.00, 3.09 A) &rst ixpk= 122, nxpk= 15, iat= 451, 595, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:123 38 ILE HN 2.80 (# 123:15 Single Ambig) &rst ixpk= 123, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 599, 584, 585, &end # # 38 ILE HG1- 38 ILE HN 4.50 (# 124:15 Preassigned 2.81, 3.42 A) &rst ixpk= 124, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 605, 606, &end # # 30 ILE QG2 38 ILE HN 3.50 (# 125:15 Preassigned 3.15, 3.68 A) &rst ixpk= 125, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 438, 439, 440, &end # # 38 ILE QG2 38 ILE HN 5.50 (# 126:15 Preassigned 4.57, 4.85 A) &rst ixpk= 126, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 601, 602, 603, &end # # 38 GLU HA 37 ILE HN 2.80 (# 127:15 Preassigned 2.17, 2.23 A) &rst ixpk= 127, nxpk= 15, iat= 582, 595, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:128 38 ILE HN 5.50 (# 128:15 Single Ambig) &rst ixpk= 128, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 587, 588, 568, &end # # 31 LEU HB3 38 ILE HN 4.50 (# 129:15 Preassigned 4.00, 4.11 A) &rst ixpk= 129, nxpk= 15, iat= 456, 595, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 ILE HG1+ 38 ILE HN 3.50 (# 130:15 Preassigned 2.81, 3.42 A) &rst ixpk= 130, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 605, 606, &end # # 0 AMB 15-3:131 68 LEU HN 5.50 (# 131:15 Single Ambig) &rst ixpk= 131, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 68 LEU HG 68 LEU HN 3.50 (# 132:15 Preassigned 2.71, 2.87 A) &rst ixpk= 132, nxpk= 15, iat=1075,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 LEU HA 68 LEU HN 4.50 (# 133:15 Preassigned 2.98, 2.99 A) &rst ixpk= 133, nxpk= 15, iat=1070,1068, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 GLU HA 67 LEU HN 2.80 (# 135:15 Preassigned 2.18, 2.26 A) &rst ixpk= 135, nxpk= 15, iat=1055,1068, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 48 VAL HA 68 LEU HN 5.50 (# 136:15 Preassigned 5.00, 5.09 A) &rst ixpk= 136, nxpk= 15, iat= 748,1068, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 GLU HB2 67 LEU HN 4.50 (# 137:15 Preassigned 3.97, 4.17 A) &rst ixpk= 137, nxpk= 15, iat=1057,1068, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:138 68 LEU HN 4.50 (# 138:15 Single Ambig) &rst ixpk= 138, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1073, 772, 773, &end # # 68 LEU QD2 68 LEU HN 5.50 (# 139:15 Preassigned 3.76, 4.57 A) &rst ixpk= 139, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 0 AMB 15-3:140 41 VAL HN 5.50 (# 140:15 Single Ambig) &rst ixpk= 140, nxpk= 15, iat= -1, 647, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 673, 367, &end # # 41 VAL HA 41 VAL HN 5.50 (# 141:15 Preassigned 2.95, 2.95 A) &rst ixpk= 141, nxpk= 15, iat= 649, 647, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:142 41 VAL HN 3.50 (# 142:15 Single Ambig) &rst ixpk= 142, nxpk= 15, iat= -1, 647, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 651, 621, 622, &end # # 41 ILE HA 40 VAL HN 2.80 (# 143:15 Preassigned 2.13, 2.16 A) &rst ixpk= 143, nxpk= 15, iat= 630, 647, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:145 41 VAL HN 3.50 (# 145:15 Single Ambig) &rst ixpk= 145, nxpk= 15, iat= -1, 647, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 634, 635, 636, 641, 642, 643, &end # # 0 AMB 15-3:147 6 GLN HN 5.50 (# 147:15 Single Ambig) &rst ixpk= 147, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 85, 86, 49, &end # # 62 GLY HN 6 GLN HN 5.50 (# 148:15 Preassigned 4.35, 4.45 A) &rst ixpk= 148, nxpk= 15, iat= 980, 64, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET HN 6 GLN HN 3.50 (# 149:15 Preassigned 2.05, 2.14 A) &rst ixpk= 149, nxpk= 15, iat= 81, 64, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 GLN HA 6 GLN HN 3.50 (# 151:15 Preassigned 2.97, 2.98 A) &rst ixpk= 151, nxpk= 15, iat= 66, 64, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 ILE HA 5 GLN HN 2.80 (# 152:15 Preassigned 2.30, 2.34 A) &rst ixpk= 152, nxpk= 15, iat= 47, 64, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 6 GLN HG+ 6 GLN HN 4.50 (# 153:15 Preassigned 2.06, 3.35 A) &rst ixpk= 153, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 71, 72, &end # # 6 GLN HG- 6 GLN HN 3.50 (# 154:15 Preassigned 2.06, 3.35 A) &rst ixpk= 154, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 71, 72, &end # # 0 AMB 15-3:155 6 GLN HN 5.50 (# 155:15 Single Ambig) &rst ixpk= 155, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 972, 973, 939, &end # # 6 GLN HB3 6 GLN HN 3.50 (# 156:15 Preassigned 2.91, 2.98 A) &rst ixpk= 156, nxpk= 15, iat= 69, 64, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 ILE QG2 5 GLN HN 3.50 (# 157:15 Preassigned 2.13, 2.87 A) &rst ixpk= 157, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 51, 52, 53, &end # # 0 AMB 15-3:158 6 GLN HN 4.50 (# 158:15 Single Ambig) &rst ixpk= 158, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99, igr1= 641, 642, 643, 58, 59, 60, 634, 635, 636, &end # # 48 ILE HN 47 VAL HN 5.50 (# 160:15 Preassigned 4.24, 4.40 A) &rst ixpk= 160, nxpk= 15, iat= 727, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HN 48 VAL HN 5.50 (# 161:15 Preassigned 2.93, 3.64 A) &rst ixpk= 161, nxpk= 15, iat= 282, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HA 48 VAL HN 5.50 (# 162:15 Preassigned 4.73, 4.80 A) &rst ixpk= 162, nxpk= 15, iat= 284, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 VAL HA 48 VAL HN 3.50 (# 163:15 Preassigned 2.85, 2.88 A) &rst ixpk= 163, nxpk= 15, iat= 748, 746, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL HB 48 VAL HN 2.80 (# 164:15 Preassigned 2.36, 2.41 A) &rst ixpk= 164, nxpk= 15, iat= 750, 746, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:165 48 VAL HN 4.50 (# 165:15 Single Ambig) &rst ixpk= 165, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 731,1073, 766, &end # # 0 AMB 15-3:166 48 VAL HN 5.50 (# 166:15 Single Ambig) &rst ixpk= 166, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 737, 738,1072, &end # # 0 AMB 15-3:167 48 VAL HN 4.50 (# 167:15 Single Ambig) &rst ixpk= 167, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 321, 322, 737, 738, &end # # 48 VAL QG2 48 VAL HN 2.80 (# 168:15 Preassigned 2.14, 3.09 A) &rst ixpk= 168, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 756, 757, 758, &end # # 0 AMB 15-3:169 48 VAL HN 4.50 (# 169:15 Single Ambig) &rst ixpk= 169, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1= 740, 741, 742,1043,1044,1045,1047,1048,1049,1043, 1044,1045,1047,1048,1049, &end # # 48 ILE QG2 47 VAL HN 3.50 (# 170:15 Preassigned 2.83, 3.50 A) &rst ixpk= 170, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 733, 734, 735, &end # # 68 LEU QD2 48 VAL HN 4.50 (# 171:15 Preassigned 3.79, 4.72 A) &rst ixpk= 171, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1081,1082,1083, &end # # 49 LYS HN 48 VAL HN 5.50 (# 172:15 Preassigned 4.47, 4.54 A) &rst ixpk= 172, nxpk= 15, iat= 762, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 ILE HA 47 VAL HN 2.80 (# 173:15 Preassigned 2.14, 2.20 A) &rst ixpk= 173, nxpk= 15, iat= 729, 746, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 ASP HB3 48 VAL HN 5.50 (# 174:15 Preassigned 3.85, 4.00 A) &rst ixpk= 174, nxpk= 15, iat= 287, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HN 11 LEU HN 4.50 (# 177:15 Preassigned 3.61, 3.75 A) &rst ixpk= 177, nxpk= 15, iat= 148, 129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 ASN HB2 10 LEU HN 4.50 (# 179:15 Preassigned 3.99, 4.15 A) &rst ixpk= 179, nxpk= 15, iat= 119, 129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 VAL QG2 11 LEU HN 3.50 (# 182:15 Preassigned 2.51, 3.43 A) &rst ixpk= 182, nxpk= 15, iat= -1, 129, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 945, 946, 947, &end # # 57 ASP HN 11 LEU HN 5.50 (# 183:15 Preassigned 3.49, 3.63 A) &rst ixpk= 183, nxpk= 15, iat= 903, 129, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 ASN HA 10 LEU HN 2.80 (# 184:15 Preassigned 2.18, 2.22 A) &rst ixpk= 184, nxpk= 15, iat= 117, 129, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 PHE HA 11 LEU HN 4.50 (# 185:15 Preassigned 3.59, 3.75 A) &rst ixpk= 185, nxpk= 15, iat= 917, 129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HA 11 LEU HN 4.50 (# 186:15 Preassigned 2.87, 2.88 A) &rst ixpk= 186, nxpk= 15, iat= 131, 129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 ASN HB3 10 LEU HN 4.50 (# 187:15 Preassigned 2.96, 3.23 A) &rst ixpk= 187, nxpk= 15, iat= 120, 129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HB3 11 LEU HN 3.50 (# 188:15 Preassigned 2.52, 2.63 A) &rst ixpk= 188, nxpk= 15, iat= 134, 129, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 LEU HB2 11 LEU HN 2.80 (# 189:15 Preassigned 2.20, 2.31 A) &rst ixpk= 189, nxpk= 15, iat= 133, 129, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 11 LEU HG 11 LEU HN 4.50 (# 190:15 Preassigned 4.09, 4.49 A) &rst ixpk= 190, nxpk= 15, iat= 136, 129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 VAL QG1 11 LEU HN 5.50 (# 191:15 Preassigned 3.58, 4.61 A) &rst ixpk= 191, nxpk= 15, iat= -1, 129, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 941, 942, 943, &end # # 11 LEU QD- 11 LEU HN 4.50 (# 192:15 Preassigned 2.75, 4.98 A) &rst ixpk= 192, nxpk= 15, iat= -1, 129, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 66 LEU HN 65 LEU HN 3.50 (# 193:15 Preassigned 1.92, 2.01 A) &rst ixpk= 193, nxpk= 15, iat=1034,1015, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 4 SER HA 65 LEU HN 3.50 (# 194:15 Preassigned 2.47, 2.63 A) &rst ixpk= 194, nxpk= 15, iat= 36,1015, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 LEU HA 65 LEU HN 4.50 (# 195:15 Preassigned 2.98, 2.99 A) &rst ixpk= 195, nxpk= 15, iat=1017,1015, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 VAL HA 64 LEU HN 2.80 (# 196:15 Preassigned 2.24, 2.32 A) &rst ixpk= 196, nxpk= 15, iat=1001,1015, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 65 VAL HB 64 LEU HN 5.50 (# 197:15 Preassigned 2.58, 2.65 A) &rst ixpk= 197, nxpk= 15, iat=1003,1015, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HB3 65 LEU HN 3.50 (# 198:15 Preassigned 2.57, 2.67 A) &rst ixpk= 198, nxpk= 15, iat=1020,1015, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:199 65 LEU HN 4.50 (# 199:15 Single Ambig) &rst ixpk= 199, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 55, 56,1022, &end # # 0 AMB 15-3:200 65 LEU HN 3.50 (# 200:15 Single Ambig) &rst ixpk= 200, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1019, 822, 823, &end # # 65 VAL QG2 64 LEU HN 4.50 (# 201:15 Preassigned 4.13, 4.73 A) &rst ixpk= 201, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1009,1010,1011, &end # # 3 VAL QG2 65 LEU HN 7.00 (# 202:15 Preassigned 5.92, 6.67 A) &rst ixpk= 202, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 28, 29, 30, &end # # 0 AMB 15-3:203 65 LEU HN 3.50 (# 203:15 Single Ambig) &rst ixpk= 203, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1005,1006,1007,1043,1044,1045,1047,1048,1049, &end # # 3 VAL HB 65 LEU HN 5.50 (# 204:15 Preassigned 4.35, 4.48 A) &rst ixpk= 204, nxpk= 15, iat= 22,1015, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HA 32 GLU HN 4.50 (# 205:15 Preassigned 2.94, 2.95 A) &rst ixpk= 205, nxpk= 15, iat= 472, 470, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 GLU HB3 32 GLU HN 3.50 (# 207:15 Preassigned 2.30, 2.32 A) &rst ixpk= 207, nxpk= 15, iat= 475, 470, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 GLU HG+ 32 GLU HN 5.50 (# 208:15 Preassigned 4.41, 4.59 A) &rst ixpk= 208, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 477, 478, &end # # 0 AMB 15-3:209 32 GLU HN 3.50 (# 209:15 Single Ambig) &rst ixpk= 209, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 458, 138, 139, 140, 142, 143, 144, &end # # 0 AMB 15-3:210 32 GLU HN 3.50 (# 210:15 Single Ambig) &rst ixpk= 210, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 148, 115, &end # # 33 SER HA 32 GLU HN 5.50 (# 211:15 Preassigned 4.84, 4.86 A) &rst ixpk= 211, nxpk= 15, iat= 487, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HA 32 GLU HN 4.50 (# 212:15 Preassigned 3.54, 3.61 A) &rst ixpk= 212, nxpk= 15, iat= 131, 470, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HB2 32 GLU HN 5.50 (# 213:15 Preassigned 3.72, 3.79 A) &rst ixpk= 213, nxpk= 15, iat= 119, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 LEU HB3 31 GLU HN 4.50 (# 214:15 Preassigned 3.13, 3.23 A) &rst ixpk= 214, nxpk= 15, iat= 456, 470, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:215 32 GLU HN 3.50 (# 215:15 Single Ambig) &rst ixpk= 215, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 474, 455, &end # # 0 AMB 15-3:216 32 GLU HN 5.50 (# 216:15 Single Ambig) &rst ixpk= 216, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 451, 496, &end # # 12 TRP HB2 32 GLU HN 5.50 (# 217:15 Preassigned 2.66, 2.72 A) &rst ixpk= 217, nxpk= 15, iat= 152, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 VAL QG1 3 SER HN 4.50 (# 218:15 Preassigned 2.26, 3.15 A) &rst ixpk= 218, nxpk= 15, iat= -1, 34, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 24, 25, 26, &end # # 4 VAL HA 3 SER HN 2.80 (# 220:15 Preassigned 2.27, 2.31 A) &rst ixpk= 220, nxpk= 15, iat= 20, 34, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:221 4 SER HN 3.50 (# 221:15 Single Ambig) &rst ixpk= 221, nxpk= 15, iat= -1, 34, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 38, 39, &end # # 4 VAL QG2 3 SER HN 4.50 (# 222:15 Preassigned 4.57, 5.10 A) &rst ixpk= 222, nxpk= 15, iat= -1, 34, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 28, 29, 30, &end # # 5 ILE HN 4 SER HN 4.50 (# 223:15 Preassigned 4.35, 4.37 A) &rst ixpk= 223, nxpk= 15, iat= 45, 34, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 SER HA 4 SER HN 4.50 (# 224:15 Preassigned 2.96, 2.96 A) &rst ixpk= 224, nxpk= 15, iat= 36, 34, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLU HN 52 LYS HN 4.50 (# 226:15 Preassigned 4.05, 4.33 A) &rst ixpk= 226, nxpk= 15, iat=1053, 815, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS HN 52 LYS HN 2.80 (# 227:15 Preassigned 2.52, 2.60 A) &rst ixpk= 227, nxpk= 15, iat= 837, 815, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 66 LEU HA 52 LYS HN 3.50 (# 228:15 Preassigned 2.52, 2.72 A) &rst ixpk= 228, nxpk= 15, iat=1036, 815, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:229 52 LYS HN 2.80 (# 229:15 Single Ambig) &rst ixpk= 229, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 801, 817, &end # # 0 AMB 15-3:230 52 LYS HN 3.50 (# 230:15 Single Ambig) &rst ixpk= 230, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 820,1057, &end # # 0 AMB 15-3:231 52 LYS HN 5.50 (# 231:15 Single Ambig) &rst ixpk= 231, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1003, 788, &end # # 52 LYS HB2 52 LYS HN 2.80 (# 232:15 Preassigned 2.43, 2.48 A) &rst ixpk= 232, nxpk= 15, iat= 819, 815, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 53 LYS HD+ 52 LYS HN 7.00 (# 233:15 Preassigned 6.06, 6.65 A) &rst ixpk= 233, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 847, 848, &end # # 0 AMB 15-3:234 52 LYS HN 4.50 (# 234:15 Single Ambig) &rst ixpk= 234, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 825, 826,1041, &end # # 0 AMB 15-3:235 52 LYS HN 5.50 (# 235:15 Single Ambig) &rst ixpk= 235, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 841,1022, &end # # 52 LYS HG+ 52 LYS HN 3.50 (# 236:15 Preassigned 2.23, 3.04 A) &rst ixpk= 236, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 822, 823, &end # # 0 AMB 15-3:237 52 LYS HN 4.50 (# 237:15 Single Ambig) &rst ixpk= 237, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 844, 845, 200, 201, 202, &end # # 0 AMB 15-3:238 52 LYS HN 3.50 (# 238:15 Single Ambig) &rst ixpk= 238, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049,1024,1025,1026,1028,1029,1030, &end # # 41 VAL HA 40 ILE HN 5.50 (# 240:15 Preassigned 4.52, 4.61 A) &rst ixpk= 240, nxpk= 15, iat= 649, 628, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HA 40 ILE HN 3.50 (# 241:15 Preassigned 2.74, 2.84 A) &rst ixpk= 241, nxpk= 15, iat= 434, 628, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 LEU HN 40 ILE HN 5.50 (# 242:15 Preassigned 4.38, 4.49 A) &rst ixpk= 242, nxpk= 15, iat= 451, 628, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HN 40 ILE HN 5.50 (# 243:15 Preassigned 3.95, 4.07 A) &rst ixpk= 243, nxpk= 15, iat= 406, 628, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA HN 40 ILE HN 4.50 (# 245:15 Preassigned 3.15, 3.20 A) &rst ixpk= 245, nxpk= 15, iat= 422, 628, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 GLU HG+ 40 ILE HN 4.50 (# 246:15 Preassigned 3.08, 3.88 A) &rst ixpk= 246, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 27 GLU HG- 40 ILE HN 5.50 (# 247:15 Preassigned 3.08, 3.88 A) &rst ixpk= 247, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 398, 399, &end # # 40 PRO HB- 39 ILE HN 4.50 (# 248:15 Preassigned 2.78, 3.39 A) &rst ixpk= 248, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 621, 622, &end # # 40 ILE HG1- 40 ILE HN 4.50 (# 249:15 Preassigned 2.67, 3.47 A) &rst ixpk= 249, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 638, 639, &end # # 40 PRO HA 39 ILE HN 2.80 (# 251:15 Preassigned 2.29, 2.32 A) &rst ixpk= 251, nxpk= 15, iat= 624, 628, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 ILE HA 40 ILE HN 4.50 (# 252:15 Preassigned 2.96, 2.97 A) &rst ixpk= 252, nxpk= 15, iat= 630, 628, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 PRO HB+ 39 ILE HN 4.50 (# 253:15 Preassigned 2.78, 3.39 A) &rst ixpk= 253, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 621, 622, &end # # 40 ILE HB 40 ILE HN 2.80 (# 254:15 Preassigned 2.69, 2.75 A) &rst ixpk= 254, nxpk= 15, iat= 632, 628, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 40 ILE HG1+ 40 ILE HN 3.50 (# 255:15 Preassigned 2.67, 3.47 A) &rst ixpk= 255, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 638, 639, &end # # 0 AMB 15-3:256 40 ILE HN 4.50 (# 256:15 Single Ambig) &rst ixpk= 256, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 442, 443, 438, 439, 440, &end # # 41 VAL QG2 40 ILE HN 5.50 (# 257:15 Unique 5.61, 6.55 A) &rst ixpk= 257, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 657, 658, 659, &end # # 0 AMB 15-3:258 40 ILE HN 3.50 (# 258:15 Single Ambig) &rst ixpk= 258, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 641, 642, 643, 634, 635, 636, &end # # 0 AMB 15-3:259 40 ILE HN 5.50 (# 259:15 Single Ambig) &rst ixpk= 259, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 618, 619, 396, &end # # 55 GLU QB 14 VAL HN 5.50 (# 261:15 Preassigned 2.52, 4.72 A) &rst ixpk= 261, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 885, 886, &end # # 0 AMB 15-3:262 14 VAL HN 5.50 (# 262:15 Single Ambig) &rst ixpk= 262, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 426, 427, 428, 442, 443, &end # # 14 LYS HA 13 VAL HN 2.80 (# 263:15 Preassigned 2.32, 2.35 A) &rst ixpk= 263, nxpk= 15, iat= 174, 194, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 14 VAL HA 14 VAL HN 3.50 (# 264:15 Preassigned 2.93, 2.94 A) &rst ixpk= 264, nxpk= 15, iat= 196, 194, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 55 GLU HG+ 14 VAL HN 4.50 (# 265:15 Preassigned 2.10, 2.67 A) &rst ixpk= 265, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 888, 889, &end # # 14 VAL HB 14 VAL HN 2.80 (# 266:15 Preassigned 2.74, 2.78 A) &rst ixpk= 266, nxpk= 15, iat= 198, 194, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 GLU HG- 14 VAL HN 3.50 (# 267:15 Preassigned 2.10, 2.67 A) &rst ixpk= 267, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 888, 889, &end # # 14 LYS HB3 13 VAL HN 3.50 (# 268:15 Preassigned 2.40, 2.44 A) &rst ixpk= 268, nxpk= 15, iat= 177, 194, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 VAL QG1 14 VAL HN 4.50 (# 269:15 Unique 4.40, 4.75 A) &rst ixpk= 269, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 200, 201, 202, &end # # 14 LYS HB2 13 VAL HN 4.50 (# 270:15 Preassigned 3.66, 3.70 A) &rst ixpk= 270, nxpk= 15, iat= 176, 194, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 VAL QG2 14 VAL HN 3.50 (# 271:15 Preassigned 3.19, 3.93 A) &rst ixpk= 271, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 204, 205, 206, &end # # 14 LYS HG- 13 VAL HN 5.50 (# 272:15 Preassigned 3.67, 4.37 A) &rst ixpk= 272, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 0 AMB 15-3:273 14 VAL HN 5.50 (# 273:15 Single Ambig) &rst ixpk= 273, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 134, 436, 863, 864, &end # # 15 VAL HN 14 HID HN 5.50 (# 274:15 Preassigned 4.20, 4.22 A) &rst ixpk= 274, nxpk= 15, iat= 194, 210, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL HN 15 HID HN 3.50 (# 276:15 Preassigned 2.16, 2.22 A) &rst ixpk= 276, nxpk= 15, iat= 227, 210, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 15 HID HD2 15 HID HN 5.50 (# 277:15 Preassigned 3.34, 3.41 A) &rst ixpk= 277, nxpk= 15, iat= 223, 210, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HA 15 HID HN 3.50 (# 278:15 Preassigned 2.98, 2.98 A) &rst ixpk= 278, nxpk= 15, iat= 212, 210, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 VAL HA 15 HID HN 5.50 (# 279:15 Preassigned 3.50, 3.57 A) &rst ixpk= 279, nxpk= 15, iat= 408, 210, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 VAL HA 14 HID HN 2.80 (# 280:15 Preassigned 2.19, 2.21 A) &rst ixpk= 280, nxpk= 15, iat= 196, 210, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 15 HID HB3 15 HID HN 4.50 (# 281:15 Preassigned 3.81, 3.82 A) &rst ixpk= 281, nxpk= 15, iat= 215, 210, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HB2 15 HID HN 3.50 (# 282:15 Preassigned 2.68, 2.72 A) &rst ixpk= 282, nxpk= 15, iat= 214, 210, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:283 15 HID HN 5.50 (# 283:15 Single Ambig) &rst ixpk= 283, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 410, 231, 888, 889, &end # # 0 AMB 15-3:284 15 HID HN 5.50 (# 284:15 Single Ambig) &rst ixpk= 284, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 198, 398, 399, &end # # 29 ALA QB 15 HID HN 4.50 (# 285:15 Preassigned 3.61, 4.63 A) &rst ixpk= 285, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 426, 427, 428, &end # # 0 AMB 15-3:286 15 HID HN 5.50 (# 286:15 Single Ambig) &rst ixpk= 286, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 177, 136, &end # # 17 LYS HG- 15 HID HN 7.00 (# 287:15 Preassigned 6.52, 7.39 A) &rst ixpk= 287, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 250, 251, &end # # 15 VAL QG1 14 HID HN 3.50 (# 288:15 Preassigned 2.70, 3.22 A) &rst ixpk= 288, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 200, 201, 202, &end # # 16 VAL QG1 15 HID HN 4.50 (# 289:15 Preassigned 3.71, 4.83 A) &rst ixpk= 289, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 233, 234, 235, &end # # 16 VAL QG2 15 HID HN 3.50 (# 291:15 Preassigned 2.63, 3.69 A) &rst ixpk= 291, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 237, 238, 239, &end # # 0 AMB 15-3:292 15 HID HN 5.50 (# 292:15 Single Ambig) &rst ixpk= 292, nxpk= 15, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1024,1025,1026,1028,1029,1030, 412, 413, 414, &end # # 44 ARG HN 43 ASP HN 3.50 (# 293:15 Preassigned 2.67, 2.77 A) &rst ixpk= 293, nxpk= 15, iat= 685, 673, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 ALA HA 42 ASP HN 2.80 (# 294:15 Preassigned 2.12, 2.18 A) &rst ixpk= 294, nxpk= 15, iat= 665, 673, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 43 ASP HB3 43 ASP HN 4.50 (# 295:15 Preassigned 2.45, 2.53 A) &rst ixpk= 295, nxpk= 15, iat= 678, 673, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 SER HA 4 ILE HN 2.80 (# 296:15 Preassigned 2.21, 2.26 A) &rst ixpk= 296, nxpk= 15, iat= 36, 45, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 ILE HA 5 ILE HN 4.50 (# 297:15 Preassigned 2.89, 2.90 A) &rst ixpk= 297, nxpk= 15, iat= 47, 45, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 VAL HA 5 ILE HN 4.50 (# 298:15 Preassigned 3.51, 3.63 A) &rst ixpk= 298, nxpk= 15, iat=1001, 45, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:299 5 ILE HN 3.50 (# 299:15 Single Ambig) &rst ixpk= 299, nxpk= 15, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 39, 38, &end # # 5 ILE HB 5 ILE HN 2.80 (# 300:15 Preassigned 2.24, 2.30 A) &rst ixpk= 300, nxpk= 15, iat= 49, 45, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 5 ILE HG1- 5 ILE HN 3.50 (# 301:15 Preassigned 2.07, 2.97 A) &rst ixpk= 301, nxpk= 15, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 55, 56, &end # # 65 LEU HB2 5 ILE HN 5.50 (# 302:15 Preassigned 2.93, 3.42 A) &rst ixpk= 302, nxpk= 15, iat=1019, 45, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ILE HG1+ 5 ILE HN 3.50 (# 303:15 Preassigned 2.07, 2.97 A) &rst ixpk= 303, nxpk= 15, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 55, 56, &end # # 5 ILE QG2 5 ILE HN 4.50 (# 304:15 Preassigned 4.20, 4.46 A) &rst ixpk= 304, nxpk= 15, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 51, 52, 53, &end # # 5 ILE QD1 5 ILE HN 4.50 (# 305:15 Unique 2.12, 4.24 A) &rst ixpk= 305, nxpk= 15, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 58, 59, 60, &end # # 27 GLU HN 26 GLN HN 4.50 (# 308:15 Preassigned 4.56, 4.59 A) &rst ixpk= 308, nxpk= 15, iat= 391, 374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 GLY HN 25 GLN HN 3.50 (# 309:15 Preassigned 2.58, 2.69 A) &rst ixpk= 309, nxpk= 15, iat= 367, 374, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 ALA HN 26 GLN HN 5.50 (# 310:15 Preassigned 3.15, 3.26 A) &rst ixpk= 310, nxpk= 15, iat= 663, 374, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 GLY HA+ 25 GLN HN 4.50 (# 312:15 Preassigned 3.36, 3.40 A) &rst ixpk= 312, nxpk= 15, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 369, 370, &end # # 26 GLN HA 26 GLN HN 3.50 (# 313:15 Preassigned 2.91, 2.92 A) &rst ixpk= 313, nxpk= 15, iat= 376, 374, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 GLY HA- 25 GLN HN 4.50 (# 314:15 Preassigned 3.36, 3.40 A) &rst ixpk= 314, nxpk= 15, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 369, 370, &end # # 26 GLN HG+ 26 GLN HN 4.50 (# 315:15 Preassigned 4.33, 4.46 A) &rst ixpk= 315, nxpk= 15, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 381, 382, &end # # 26 GLN HB2 26 GLN HN 2.80 (# 316:15 Preassigned 2.33, 2.44 A) &rst ixpk= 316, nxpk= 15, iat= 378, 374, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 GLN HB3 26 GLN HN 2.80 (# 317:15 Preassigned 2.44, 2.52 A) &rst ixpk= 317, nxpk= 15, iat= 379, 374, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 42 ALA QB 26 GLN HN 3.50 (# 318:15 Preassigned 2.42, 3.59 A) &rst ixpk= 318, nxpk= 15, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 667, 668, 669, &end # # 0 AMB 15-3:320 43 ASP HN 5.50 (# 320:15 Single Ambig) &rst ixpk= 320, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 663, 647, &end # # 0 AMB 15-3:321 43 ASP HN 5.50 (# 321:15 Single Ambig) &rst ixpk= 321, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 20, 687, &end # # 43 ASP HB2 43 ASP HN 4.50 (# 324:15 Preassigned 2.47, 2.53 A) &rst ixpk= 324, nxpk= 15, iat= 677, 673, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ALA QB 42 ASP HN 4.50 (# 325:15 Preassigned 3.49, 4.19 A) &rst ixpk= 325, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 667, 668, 669, &end # # 3 VAL QG1 43 ASP HN 4.50 (# 326:15 Preassigned 2.17, 2.98 A) &rst ixpk= 326, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 24, 25, 26, &end # # 3 VAL QG2 43 ASP HN 5.50 (# 327:15 Preassigned 2.75, 3.70 A) &rst ixpk= 327, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 28, 29, 30, &end # # 65 LEU HN 5 ILE HN 4.50 (# 329:15 Preassigned 4.19, 4.33 A) &rst ixpk= 329, nxpk= 15, iat=1015, 45, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 GLY HN 59 VAL HN 3.50 (# 330:15 Preassigned 3.33, 3.38 A) &rst ixpk= 330, nxpk= 15, iat= 108, 935, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 VAL QG1 0 AMB 15-1:331 3.50 (# 331:15 Single Ambig) &rst ixpk= 331, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 941, 942, 943, igr2= 935, 915, &end # # 59 VAL HA 59 VAL HN 3.50 (# 332:15 Preassigned 2.94, 2.94 A) &rst ixpk= 332, nxpk= 15, iat= 937, 935, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 ILE HA 22 GLU HN 2.80 (# 334:15 Preassigned 2.31, 2.38 A) &rst ixpk= 334, nxpk= 15, iat= 313, 330, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 GLN HB2 23 GLU HN 2.80 (# 335:15 Preassigned 2.66, 2.80 A) &rst ixpk= 335, nxpk= 15, iat= 378, 330, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 23 ILE HB 22 GLU HN 2.80 (# 336:15 Preassigned 2.29, 2.36 A) &rst ixpk= 336, nxpk= 15, iat= 315, 330, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 26 GLN HG+ 23 GLU HN 5.50 (# 339:15 Preassigned 3.58, 4.65 A) &rst ixpk= 339, nxpk= 15, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 381, 382, &end # # 26 GLN HB3 23 GLU HN 3.50 (# 340:15 Preassigned 2.36, 2.76 A) &rst ixpk= 340, nxpk= 15, iat= 379, 330, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 GLU HB3 23 GLU HN 3.50 (# 341:15 Preassigned 2.62, 2.74 A) &rst ixpk= 341, nxpk= 15, iat= 335, 330, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 ILE HG1- 22 GLU HN 5.50 (# 343:15 Preassigned 3.49, 4.16 A) &rst ixpk= 343, nxpk= 15, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 321, 322, &end # # 48 VAL QG2 23 GLU HN 7.00 (# 344:15 Unique 6.83, 7.46 A) &rst ixpk= 344, nxpk= 15, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 756, 757, 758, &end # # 23 ILE QG2 22 GLU HN 4.50 (# 345:15 Preassigned 3.95, 4.52 A) &rst ixpk= 345, nxpk= 15, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 317, 318, 319, &end # # 23 ILE QD1 22 GLU HN 5.50 (# 346:15 Preassigned 4.36, 5.20 A) &rst ixpk= 346, nxpk= 15, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 324, 325, 326, &end # # 58 ASP HN 57 PHE HN 5.50 (# 347:15 Preassigned 4.60, 4.65 A) &rst ixpk= 347, nxpk= 15, iat= 903, 915, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 ASP HA 57 PHE HN 2.80 (# 348:15 Preassigned 2.36, 2.39 A) &rst ixpk= 348, nxpk= 15, iat= 905, 915, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 PHE HB2 58 PHE HN 2.80 (# 349:15 Preassigned 2.70, 2.76 A) &rst ixpk= 349, nxpk= 15, iat= 919, 915, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 PHE HB3 58 PHE HN 2.80 (# 350:15 Preassigned 2.37, 2.41 A) &rst ixpk= 350, nxpk= 15, iat= 920, 915, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 58 ASP HB3 57 PHE HN 3.50 (# 351:15 Preassigned 3.31, 3.53 A) &rst ixpk= 351, nxpk= 15, iat= 908, 915, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 ASP HB2 57 PHE HN 4.50 (# 352:15 Preassigned 3.87, 3.99 A) &rst ixpk= 352, nxpk= 15, iat= 907, 915, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 PHE HD 58 VAL HN 5.50 (# 353:15 Preassigned 3.23, 3.75 A) &rst ixpk= 353, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 923, 931, &end # # 10 ASN HA 59 VAL HN 4.50 (# 355:15 Preassigned 3.05, 3.12 A) &rst ixpk= 355, nxpk= 15, iat= 117, 935, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 PHE HA 0 AMB 15-1:356 2.80 (# 356:15 Single Ambig) &rst ixpk= 356, nxpk= 15, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr2= 935, 915, &end # # 0 AMB 15-3:358 59 VAL HN 4.50 (# 358:15 Single Ambig) &rst ixpk= 358, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 939, 507, 508, 509, &end # # 5 ILE QG2 59 VAL HN 5.50 (# 359:15 Preassigned 5.25, 6.30 A) &rst ixpk= 359, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 0 AMB 15-3:360 59 VAL HN 5.50 (# 360:15 Single Ambig) &rst ixpk= 360, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 59 VAL QG2 59 VAL HN 2.80 (# 362:15 Preassigned 2.51, 3.12 A) &rst ixpk= 362, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 945, 946, 947, &end # # 11 LEU HN 0 AMB 15-1:363 5.50 (# 363:15 Single Ambig) &rst ixpk= 363, nxpk= 15, iat= 129, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 935, 915, &end # # 0 AMB 15-3:364 59 VAL HN 5.50 (# 364:15 Single Ambig) &rst ixpk= 364, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, &end # # 55 GLU HN 57 ASP HN 5.50 (# 365:15 Preassigned 4.68, 4.72 A) &rst ixpk= 365, nxpk= 15, iat= 881, 903, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 GLY HN 56 ASP HN 3.50 (# 367:15 Preassigned 2.65, 2.71 A) &rst ixpk= 367, nxpk= 15, iat= 896, 903, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 ASP HA 57 ASP HN 3.50 (# 370:15 Preassigned 2.87, 2.89 A) &rst ixpk= 370, nxpk= 15, iat= 905, 903, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 57 GLY HA+ 56 ASP HN 3.50 (# 371:15 Preassigned 3.28, 3.39 A) &rst ixpk= 371, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 898, 899, &end # # 57 GLY HA- 56 ASP HN 4.50 (# 372:15 Preassigned 3.28, 3.39 A) &rst ixpk= 372, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 898, 899, &end # # 55 GLU HA 57 ASP HN 4.50 (# 373:15 Preassigned 3.12, 3.72 A) &rst ixpk= 373, nxpk= 15, iat= 883, 903, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 PHE HB3 57 ASP HN 7.00 (# 374:15 Unique 6.92, 6.96 A) &rst ixpk= 374, nxpk= 15, iat= 920, 903, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 57 ASP HB3 57 ASP HN 2.80 (# 375:15 Preassigned 2.60, 2.68 A) &rst ixpk= 375, nxpk= 15, iat= 908, 903, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 ASP HB2 57 ASP HN 3.50 (# 376:15 Preassigned 2.28, 2.43 A) &rst ixpk= 376, nxpk= 15, iat= 907, 903, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:377 57 ASP HN 4.50 (# 377:15 Single Ambig) &rst ixpk= 377, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 842, 885, 886, &end # # 11 LEU HB3 57 ASP HN 3.50 (# 378:15 Preassigned 2.65, 2.92 A) &rst ixpk= 378, nxpk= 15, iat= 134, 903, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:379 57 ASP HN 4.50 (# 379:15 Single Ambig) &rst ixpk= 379, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 133, 866, 867, &end # # 0 AMB 15-3:380 57 ASP HN 4.50 (# 380:15 Single Ambig) &rst ixpk= 380, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 866, 867, 136, &end # # 0 AMB 15-3:381 57 ASP HN 5.50 (# 381:15 Single Ambig) &rst ixpk= 381, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 204, 205, 206, 941, 942, 943, &end # # 11 LEU QD+ 57 ASP HN 5.50 (# 382:15 Preassigned 3.72, 5.95 A) &rst ixpk= 382, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 11 LEU QD- 57 ASP HN 5.50 (# 383:15 Preassigned 3.72, 5.95 A) &rst ixpk= 383, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 44 ARG HA 24 LYS HN 5.50 (# 387:15 Preassigned 3.93, 4.26 A) &rst ixpk= 387, nxpk= 15, iat= 687, 345, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 LYS HA 24 LYS HN 3.50 (# 388:15 Preassigned 2.72, 2.76 A) &rst ixpk= 388, nxpk= 15, iat= 347, 345, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 ARG HB+ 24 LYS HN 7.00 (# 389:15 Preassigned 5.48, 6.12 A) &rst ixpk= 389, nxpk= 15, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 689, 690, &end # # 24 LYS QG 24 LYS HN 4.50 (# 390:15 Preassigned 4.28, 4.45 A) &rst ixpk= 390, nxpk= 15, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 352, 353, &end # # 63 GLY HN 62 ASP HN 3.50 (# 393:15 Preassigned 2.56, 2.60 A) &rst ixpk= 393, nxpk= 15, iat= 980, 987, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:394 63 ASP HN 4.50 (# 394:15 Single Ambig) &rst ixpk= 394, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 951, 965, &end # # 64 VAL HN 63 ASP HN 4.50 (# 395:15 Preassigned 4.58, 4.59 A) &rst ixpk= 395, nxpk= 15, iat= 999, 987, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 ASP HA 63 ASP HN 3.50 (# 397:15 Preassigned 2.92, 2.93 A) &rst ixpk= 397, nxpk= 15, iat= 989, 987, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 GLY HA+ 62 ASP HN 4.50 (# 398:15 Preassigned 3.30, 3.39 A) &rst ixpk= 398, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 982, 983, &end # # 0 AMB 15-3:399 63 ASP HN 4.50 (# 399:15 Single Ambig) &rst ixpk= 399, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 982, 983, 39, &end # # 61 GLU HA 63 ASP HN 4.50 (# 400:15 Preassigned 3.56, 3.62 A) &rst ixpk= 400, nxpk= 15, iat= 967, 987, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 ASP HB3 63 ASP HN 2.80 (# 401:15 Preassigned 2.51, 2.59 A) &rst ixpk= 401, nxpk= 15, iat= 992, 987, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 60 ASN HB- 63 ASP HN 5.50 (# 402:15 Preassigned 4.05, 4.55 A) &rst ixpk= 402, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 955, 956, &end # # 63 ASP HB2 63 ASP HN 3.50 (# 403:15 Preassigned 2.47, 2.51 A) &rst ixpk= 403, nxpk= 15, iat= 991, 987, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:404 63 ASP HN 5.50 (# 404:15 Single Ambig) &rst ixpk= 404, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 939, 972, 973, &end # # 5 ILE HB 63 ASP HN 4.50 (# 405:15 Preassigned 2.49, 2.96 A) &rst ixpk= 405, nxpk= 15, iat= 49, 987, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ILE QG2 63 ASP HN 5.50 (# 406:15 Preassigned 3.94, 4.90 A) &rst ixpk= 406, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 0 AMB 15-3:407 63 ASP HN 5.50 (# 407:15 Single Ambig) &rst ixpk= 407, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 58, 59, 60, 941, 942, 943,1005,1006,1007, &end # # 45 SER HB3 24 LYS HN 4.50 (# 409:15 Preassigned 3.40, 3.51 A) &rst ixpk= 409, nxpk= 15, iat= 714, 345, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 SER HB2 24 LYS HN 4.50 (# 410:15 Preassigned 3.78, 3.88 A) &rst ixpk= 410, nxpk= 15, iat= 713, 345, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS HB3 24 LYS HN 2.80 (# 411:15 Preassigned 2.55, 2.62 A) &rst ixpk= 411, nxpk= 15, iat= 350, 345, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 24 LYS HB2 24 LYS HN 2.80 (# 412:15 Preassigned 2.29, 2.37 A) &rst ixpk= 412, nxpk= 15, iat= 349, 345, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 ILE HN 29 ALA HN 5.50 (# 413:15 Preassigned 4.34, 4.35 A) &rst ixpk= 413, nxpk= 15, iat= 432, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HN 29 ALA HN 5.50 (# 414:15 Preassigned 3.15, 3.20 A) &rst ixpk= 414, nxpk= 15, iat= 628, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HD2 29 ALA HN 5.50 (# 415:15 Preassigned 3.37, 3.49 A) &rst ixpk= 415, nxpk= 15, iat= 223, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 VAL HA 28 ALA HN 4.50 (# 417:15 Preassigned 3.56, 3.58 A) &rst ixpk= 417, nxpk= 15, iat= 408, 422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 GLU HA 29 ALA HN 4.50 (# 418:15 Preassigned 3.64, 3.68 A) &rst ixpk= 418, nxpk= 15, iat= 393, 422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 ALA HA 29 ALA HN 3.50 (# 419:15 Preassigned 2.89, 2.90 A) &rst ixpk= 419, nxpk= 15, iat= 424, 422, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 GLU HG+ 29 ALA HN 4.50 (# 420:15 Preassigned 3.28, 3.38 A) &rst ixpk= 420, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 27 GLU HB2 29 ALA HN 7.00 (# 421:15 Preassigned 5.30, 5.36 A) &rst ixpk= 421, nxpk= 15, iat= 395, 422, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 27 GLU HG- 29 ALA HN 4.50 (# 422:15 Preassigned 3.28, 3.38 A) &rst ixpk= 422, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 398, 399, &end # # 40 ILE HB 29 ALA HN 3.50 (# 423:15 Preassigned 2.64, 2.74 A) &rst ixpk= 423, nxpk= 15, iat= 632, 422, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 ALA QB 29 ALA HN 3.50 (# 424:15 Preassigned 2.96, 3.50 A) &rst ixpk= 424, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 426, 427, 428, &end # # 0 AMB 15-3:425 29 ALA HN 5.50 (# 425:15 Single Ambig) &rst ixpk= 425, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 442, 443, 445, 446, 447, 438, 439, 440, &end # # 29 VAL QG2 28 ALA HN 4.50 (# 426:15 Preassigned 2.73, 3.47 A) &rst ixpk= 426, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 416, 417, 418, &end # # 0 AMB 15-3:427 29 ALA HN 4.50 (# 427:15 Single Ambig) &rst ixpk= 427, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1=1024,1025,1026,1028,1029,1030, 653, 654, 655, 237, 238, 239, &end # # 0 AMB 15-3:428 29 ALA HN 3.50 (# 428:15 Single Ambig) &rst ixpk= 428, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 634, 635, 636,1024,1025,1026,1028,1029,1030, 412, 413, 414, &end # # 31 LEU HG 29 ALA HN 7.00 (# 429:15 Preassigned 6.85, 7.05 A) &rst ixpk= 429, nxpk= 15, iat= 458, 422, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:430 29 ALA HN 7.00 (# 430:15 Single Ambig) &rst ixpk= 430, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 136, 177, &end # # 46 GLY HN 22 ILE HN 4.50 (# 433:15 Preassigned 2.72, 2.89 A) &rst ixpk= 433, nxpk= 15, iat= 720, 311, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 ILE HA 22 ILE HN 4.50 (# 434:15 Preassigned 2.95, 2.96 A) &rst ixpk= 434, nxpk= 15, iat= 313, 311, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:435 22 ILE HN 2.80 (# 435:15 Single Ambig) &rst ixpk= 435, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 296, 729, &end # # 22 GLN HG+ 21 ILE HN 5.50 (# 436:15 Preassigned 2.60, 3.70 A) &rst ixpk= 436, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 301, 302, &end # # 0 AMB 15-3:437 22 ILE HN 4.50 (# 437:15 Single Ambig) &rst ixpk= 437, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 298, 299, 334, &end # # 22 ILE HB 22 ILE HN 4.50 (# 438:15 Preassigned 3.84, 3.87 A) &rst ixpk= 438, nxpk= 15, iat= 315, 311, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 ILE HG1+ 22 ILE HN 3.50 (# 439:15 Preassigned 2.36, 2.80 A) &rst ixpk= 439, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 321, 322, &end # # 47 ILE HN 22 ILE HN 5.50 (# 440:15 Preassigned 4.85, 4.93 A) &rst ixpk= 440, nxpk= 15, iat= 727, 311, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HG1- 22 ILE HN 4.50 (# 441:15 Preassigned 2.36, 2.80 A) &rst ixpk= 441, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 321, 322, &end # # 47 ILE HG1- 22 ILE HN 5.50 (# 442:15 Preassigned 3.81, 5.26 A) &rst ixpk= 442, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 737, 738, &end # # 48 VAL QG2 22 ILE HN 4.50 (# 443:15 Preassigned 3.94, 5.09 A) &rst ixpk= 443, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 756, 757, 758, &end # # 22 ILE QG2 22 ILE HN 3.50 (# 444:15 Preassigned 3.13, 3.95 A) &rst ixpk= 444, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 317, 318, 319, &end # # 22 GLN HG- 21 ILE HN 5.50 (# 445:15 Preassigned 2.60, 3.70 A) &rst ixpk= 445, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 301, 302, &end # # 21 ASP HB3 20 GLN HN 4.50 (# 449:15 Preassigned 3.45, 3.80 A) &rst ixpk= 449, nxpk= 15, iat= 287, 294, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 GLN HG+ 21 GLN HN 4.50 (# 450:15 Preassigned 4.35, 4.55 A) &rst ixpk= 450, nxpk= 15, iat= -1, 294, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 301, 302, &end # # 21 GLN HA 21 GLN HN 3.50 (# 451:15 Preassigned 2.91, 2.96 A) &rst ixpk= 451, nxpk= 15, iat= 296, 294, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 ASP HA 20 GLN HN 2.80 (# 452:15 Preassigned 2.20, 2.35 A) &rst ixpk= 452, nxpk= 15, iat= 284, 294, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 21 ASP HB2 20 GLN HN 4.50 (# 453:15 Preassigned 3.86, 4.05 A) &rst ixpk= 453, nxpk= 15, iat= 286, 294, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 GLN QB 21 GLN HN 2.80 (# 454:15 Preassigned 2.30, 2.63 A) &rst ixpk= 454, nxpk= 15, iat= -1, 294, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 298, 299, &end # # 19 GLY HN 18 ALA HN 5.50 (# 459:15 Preassigned 4.54, 4.61 A) &rst ixpk= 459, nxpk= 15, iat= 275, 265, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 18 LYS HN 17 ALA HN 5.50 (# 461:15 Preassigned 4.28, 4.32 A) &rst ixpk= 461, nxpk= 15, iat= 243, 265, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 18 LYS HA 17 ALA HN 2.80 (# 462:15 Preassigned 2.41, 2.43 A) &rst ixpk= 462, nxpk= 15, iat= 245, 265, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:463 18 ALA HN 5.50 (# 463:15 Single Ambig) &rst ixpk= 463, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 786, 277, 278, &end # # 18 ALA HA 18 ALA HN 3.50 (# 464:15 Preassigned 2.81, 2.84 A) &rst ixpk= 464, nxpk= 15, iat= 267, 265, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 18 LYS QB 17 ALA HN 3.50 (# 466:15 Preassigned 2.39, 3.18 A) &rst ixpk= 466, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 247, 248, &end # # 18 LYS QD 17 ALA HN 5.50 (# 467:15 Preassigned 4.50, 5.66 A) &rst ixpk= 467, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 253, 254, &end # # 18 LYS HG+ 17 ALA HN 5.50 (# 468:15 Preassigned 3.92, 4.61 A) &rst ixpk= 468, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 250, 251, &end # # 18 ALA QB 18 ALA HN 2.80 (# 470:15 Preassigned 2.49, 2.89 A) &rst ixpk= 470, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 269, 270, 271, &end # # 51 VAL QG1 18 ALA HN 5.50 (# 472:15 Preassigned 5.22, 6.57 A) &rst ixpk= 472, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 805, 806, 807, &end # # 48 VAL QG2 18 ALA HN 5.50 (# 473:15 Preassigned 5.82, 6.77 A) &rst ixpk= 473, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 51 VAL QG2 18 ALA HN 3.50 (# 474:15 Preassigned 2.77, 3.77 A) &rst ixpk= 474, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 809, 810, 811, &end # # 48 VAL QG1 18 ALA HN 4.50 (# 475:15 Preassigned 3.96, 4.74 A) &rst ixpk= 475, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 752, 753, 754, &end # # 0 AMB 15-3:478 64 VAL HN 3.50 (# 478:15 Single Ambig) &rst ixpk= 478, nxpk= 15, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1003, 49, &end # # 65 LEU HB2 64 VAL HN 7.00 (# 479:15 Preassigned 5.73, 5.97 A) &rst ixpk= 479, nxpk= 15, iat=1019, 999, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 64 VAL QG1 64 VAL HN 4.50 (# 480:15 Preassigned 2.55, 3.45 A) &rst ixpk= 480, nxpk= 15, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1005,1006,1007, &end # # 65 LEU HN 64 VAL HN 5.50 (# 481:15 Preassigned 4.62, 4.66 A) &rst ixpk= 481, nxpk= 15, iat=1015, 999, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 ASP HN 63 VAL HN 5.50 (# 482:15 Preassigned 4.58, 4.59 A) &rst ixpk= 482, nxpk= 15, iat= 987, 999, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL HA 20 ASP HN 7.00 (# 483:15 Preassigned 5.55, 5.68 A) &rst ixpk= 483, nxpk= 15, iat= 229, 282, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 64 ASP HA 63 VAL HN 2.80 (# 484:15 Preassigned 2.33, 2.36 A) &rst ixpk= 484, nxpk= 15, iat= 989, 999, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:485 20 ASP HN 5.50 (# 485:15 Single Ambig) &rst ixpk= 485, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 729, 296, &end # # 49 LYS HA 20 ASP HN 7.00 (# 486:15 Preassigned 5.69, 6.23 A) &rst ixpk= 486, nxpk= 15, iat= 764, 282, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 49 LYS HA 18 ALA HN 7.00 (# 487:15 Preassigned 6.22, 6.89 A) &rst ixpk= 487, nxpk= 15, iat= 764, 265, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 64 VAL HA 64 VAL HN 3.50 (# 488:15 Preassigned 2.90, 2.92 A) &rst ixpk= 488, nxpk= 15, iat=1001, 999, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 ASP HB3 63 VAL HN 4.50 (# 489:15 Preassigned 3.54, 3.62 A) &rst ixpk= 489, nxpk= 15, iat= 992, 999, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 ASP HB2 63 VAL HN 4.50 (# 490:15 Preassigned 4.02, 4.07 A) &rst ixpk= 490, nxpk= 15, iat= 991, 999, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 VAL QG2 64 VAL HN 2.80 (# 491:15 Preassigned 1.93, 2.77 A) &rst ixpk= 491, nxpk= 15, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1009,1010,1011, &end # # 20 GLY HN 19 ASP HN 3.50 (# 496:15 Preassigned 2.55, 2.77 A) &rst ixpk= 496, nxpk= 15, iat= 275, 282, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL HN 20 ASP HN 5.50 (# 497:15 Preassigned 2.93, 3.64 A) &rst ixpk= 497, nxpk= 15, iat= 746, 282, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS HN 20 ASP HN 5.50 (# 498:15 Preassigned 3.58, 3.71 A) &rst ixpk= 498, nxpk= 15, iat= 243, 282, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HA 20 ASP HN 3.50 (# 500:15 Preassigned 2.89, 2.91 A) &rst ixpk= 500, nxpk= 15, iat= 284, 282, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 GLY HA+ 19 ASP HN 4.50 (# 501:15 Preassigned 3.03, 3.39 A) &rst ixpk= 501, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 277, 278, &end # # 18 ALA HA 20 ASP HN 4.50 (# 502:15 Preassigned 3.45, 3.54 A) &rst ixpk= 502, nxpk= 15, iat= 267, 282, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 GLY HA- 19 ASP HN 4.50 (# 503:15 Preassigned 3.03, 3.39 A) &rst ixpk= 503, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 277, 278, &end # # 20 ASP HB3 20 ASP HN 2.80 (# 504:15 Preassigned 2.47, 2.52 A) &rst ixpk= 504, nxpk= 15, iat= 287, 282, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 20 ASP HB2 20 ASP HN 3.50 (# 505:15 Preassigned 2.48, 2.57 A) &rst ixpk= 505, nxpk= 15, iat= 286, 282, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL HB 20 ASP HN 2.80 (# 506:15 Preassigned 2.41, 2.53 A) &rst ixpk= 506, nxpk= 15, iat= 750, 282, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 18 ALA QB 20 ASP HN 5.50 (# 507:15 Preassigned 5.18, 5.43 A) &rst ixpk= 507, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 269, 270, 271, &end # # 48 VAL QG2 20 ASP HN 4.50 (# 508:15 Preassigned 3.94, 4.55 A) &rst ixpk= 508, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 756, 757, 758, &end # # 0 AMB 15-3:509 20 ASP HN 5.50 (# 509:15 Single Ambig) &rst ixpk= 509, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 809, 810, 811, 740, 741, 742, &end # # 0 AMB 15-3:510 20 ASP HN 4.50 (# 510:15 Single Ambig) &rst ixpk= 510, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 733, 734, 735, 752, 753, 754, &end # # 35 BTL HA 33 SER HN 5.50 (# 511:15 Preassigned 4.14, 4.26 A) &rst ixpk= 511, nxpk= 15, iat= 515, 485, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 GLU HA 33 SER HN 4.50 (# 512:15 Preassigned 3.68, 3.93 A) &rst ixpk= 512, nxpk= 15, iat= 582, 485, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:513 33 SER HN 5.50 (# 513:15 Single Ambig) &rst ixpk= 513, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 475, 549, &end # # 0 AMB 15-3:514 33 SER HN 5.50 (# 514:15 Single Ambig) &rst ixpk= 514, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 513, 470, &end # # 36 MET HN 33 SER HN 4.50 (# 515:15 Preassigned 2.38, 2.52 A) &rst ixpk= 515, nxpk= 15, iat= 563, 485, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 GLU HA 32 SER HN 2.80 (# 516:15 Preassigned 2.18, 2.21 A) &rst ixpk= 516, nxpk= 15, iat= 472, 485, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 33 SER HA 33 SER HN 4.50 (# 517:15 Preassigned 2.96, 2.98 A) &rst ixpk= 517, nxpk= 15, iat= 487, 485, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 SER HB2 33 SER HN 4.50 (# 518:15 Preassigned 2.47, 2.56 A) &rst ixpk= 518, nxpk= 15, iat= 489, 485, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 SER HB3 33 SER HN 4.50 (# 519:15 Preassigned 3.59, 3.66 A) &rst ixpk= 519, nxpk= 15, iat= 490, 485, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HB2 33 SER HN 4.50 (# 520:15 Preassigned 3.33, 3.43 A) &rst ixpk= 520, nxpk= 15, iat= 567, 485, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 GLU HG+ 32 SER HN 4.50 (# 521:15 Preassigned 2.35, 3.35 A) &rst ixpk= 521, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 33 GLU HG- 32 SER HN 4.50 (# 522:15 Preassigned 2.35, 3.35 A) &rst ixpk= 522, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 0 AMB 15-3:523 33 SER HN 4.50 (# 523:15 Single Ambig) &rst ixpk= 523, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 605, 606, 474, &end # # 38 ILE QD1 33 SER HN 5.50 (# 524:15 Preassigned 3.64, 5.75 A) &rst ixpk= 524, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 38 ILE HG1- 33 SER HN 5.50 (# 525:15 Preassigned 4.01, 5.20 A) &rst ixpk= 525, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 37 MET HB2 36 GLU HN 4.50 (# 526:15 Preassigned 3.37, 3.65 A) &rst ixpk= 526, nxpk= 15, iat= 567, 580, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 ILE QG2 37 GLU HN 7.00 (# 527:15 Preassigned 6.86, 7.26 A) &rst ixpk= 527, nxpk= 15, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 438, 439, 440, &end # # 38 ILE HA 37 GLU HN 5.50 (# 528:15 Preassigned 4.89, 5.04 A) &rst ixpk= 528, nxpk= 15, iat= 597, 580, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 MET HA 36 GLU HN 2.80 (# 529:15 Preassigned 2.18, 2.43 A) &rst ixpk= 529, nxpk= 15, iat= 565, 580, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:530 37 GLU HN 3.50 (# 530:15 Single Ambig) &rst ixpk= 530, nxpk= 15, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 587, 588, 568, &end # # 37 GLU QB 37 GLU HN 3.50 (# 531:15 Preassigned 2.28, 3.27 A) &rst ixpk= 531, nxpk= 15, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 584, 585, &end # # 37 GLU HG- 37 GLU HN 4.50 (# 532:15 Preassigned 2.26, 3.21 A) &rst ixpk= 532, nxpk= 15, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 587, 588, &end # # 50 GLU HN 67 GLU HN 4.50 (# 534:15 Preassigned 2.76, 2.90 A) &rst ixpk= 534, nxpk= 15, iat= 784,1053, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 VAL HA 67 GLU HN 5.50 (# 535:15 Preassigned 3.16, 3.56 A) &rst ixpk= 535, nxpk= 15, iat= 801,1053, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HG1+ 47 ILE HN 4.50 (# 536:15 Preassigned 2.51, 3.41 A) &rst ixpk= 536, nxpk= 15, iat= -1, 727, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 737, 738, &end # # 52 LYS HN 67 GLU HN 5.50 (# 537:15 Preassigned 4.05, 4.33 A) &rst ixpk= 537, nxpk= 15, iat= 815,1053, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE HA 47 ILE HN 4.50 (# 539:15 Preassigned 2.96, 2.98 A) &rst ixpk= 539, nxpk= 15, iat= 729, 727, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 GLY HA+ 46 ILE HN 3.50 (# 540:15 Preassigned 2.36, 2.58 A) &rst ixpk= 540, nxpk= 15, iat= -1, 727, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 722, 723, &end # # 47 GLY HA- 46 ILE HN 3.50 (# 541:15 Preassigned 2.36, 2.58 A) &rst ixpk= 541, nxpk= 15, iat= -1, 727, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 722, 723, &end # # 0 AMB 15-3:542 47 ILE HN 2.80 (# 542:15 Single Ambig) &rst ixpk= 542, nxpk= 15, iat= -1, 727, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 731,1073, &end # # 0 AMB 15-3:543 0 AMB 15-1:543 3.50 (# 543:15 Double Ambig) &rst ixpk= 543, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.14, r4= 5.64, igr1= 737, 738,1041, 825, 826, igr2= 727,1053, &end # # 0 AMB 15-3:544 67 GLU HN 3.50 (# 544:15 Single Ambig) &rst ixpk= 544, nxpk= 15, iat= -1,1053, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, &end # # 0 AMB 15-3:545 0 AMB 15-1:545 4.50 (# 545:15 Double Ambig) &rst ixpk= 545, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 752, 753, 754, 733, 734, 735, igr2=1053, 727, &end # # 69 SER HN 47 ILE HN 4.50 (# 546:15 Preassigned 3.04, 3.51 A) &rst ixpk= 546, nxpk= 15, iat=1087, 727, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 SER QB 47 ILE HN 5.50 (# 547:15 Preassigned 2.93, 4.36 A) &rst ixpk= 547, nxpk= 15, iat= -1, 727, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1091,1092, &end # # 68 LEU QD2 0 AMB 15-1:548 4.50 (# 548:15 Single Ambig) &rst ixpk= 548, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1081,1082,1083, igr2=1053, 727, &end # # 67 GLU HB2 67 GLU HN 4.50 (# 551:15 Preassigned 2.98, 3.20 A) &rst ixpk= 551, nxpk= 15, iat=1057,1053, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 LEU HA 66 GLU HN 2.80 (# 552:15 Preassigned 2.19, 2.26 A) &rst ixpk= 552, nxpk= 15, iat=1036,1053, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:553 67 GLU HN 3.50 (# 553:15 Single Ambig) &rst ixpk= 553, nxpk= 15, iat= -1,1053, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1058, 789, &end # # 8 MET QG 7 ALA HN 5.50 (# 555:15 Preassigned 2.32, 3.55 A) &rst ixpk= 555, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 88, 89, &end # # 9 GLY HN 8 ALA HN 4.50 (# 557:15 Preassigned 4.52, 4.60 A) &rst ixpk= 557, nxpk= 15, iat= 108, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 MET HN 7 ALA HN 5.50 (# 558:15 Preassigned 4.32, 4.36 A) &rst ixpk= 558, nxpk= 15, iat= 81, 98, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ALA HA 8 ALA HN 4.50 (# 559:15 Preassigned 2.88, 2.90 A) &rst ixpk= 559, nxpk= 15, iat= 100, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 MET HA 7 ALA HN 2.80 (# 560:15 Preassigned 2.27, 2.34 A) &rst ixpk= 560, nxpk= 15, iat= 83, 98, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 8 MET HB+ 7 ALA HN 4.50 (# 561:15 Preassigned 2.88, 3.81 A) &rst ixpk= 561, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 85, 86, &end # # 8 MET HB- 7 ALA HN 4.50 (# 562:15 Unique 2.88, 3.81 A) &rst ixpk= 562, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 85, 86, &end # # 8 ALA QB 8 ALA HN 2.80 (# 563:15 Preassigned 2.37, 2.87 A) &rst ixpk= 563, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 102, 103, 104, &end # # 41 VAL HA 28 VAL HN 4.50 (# 564:15 Preassigned 2.35, 2.47 A) &rst ixpk= 564, nxpk= 15, iat= 649, 406, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 28 VAL HA 28 VAL HN 4.50 (# 565:15 Preassigned 2.97, 2.97 A) &rst ixpk= 565, nxpk= 15, iat= 408, 406, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:566 28 VAL HN 5.50 (# 566:15 Single Ambig) &rst ixpk= 566, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1=1024,1025,1026,1028,1029,1030, 657, 658, 659, &end # # 29 ALA HN 28 VAL HN 3.50 (# 567:15 Preassigned 1.89, 1.95 A) &rst ixpk= 567, nxpk= 15, iat= 422, 406, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 GLU HG- 27 VAL HN 5.50 (# 568:15 Preassigned 3.13, 3.28 A) &rst ixpk= 568, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 398, 399, &end # # 0 AMB 15-3:569 28 VAL HN 4.50 (# 569:15 Single Ambig) &rst ixpk= 569, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 663, 628, 647, &end # # 56 GLY HN 55 GLU HN 5.50 (# 570:15 Preassigned 4.42, 4.49 A) &rst ixpk= 570, nxpk= 15, iat= 896, 881, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 LYS HN 54 GLU HN 5.50 (# 572:15 Preassigned 4.34, 4.36 A) &rst ixpk= 572, nxpk= 15, iat= 859, 881, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 LYS HA 54 GLU HN 2.80 (# 573:15 Preassigned 2.39, 2.43 A) &rst ixpk= 573, nxpk= 15, iat= 861, 881, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 55 GLU HA 55 GLU HN 4.50 (# 574:15 Preassigned 2.68, 2.72 A) &rst ixpk= 574, nxpk= 15, iat= 883, 881, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 55 GLU HG+ 55 GLU HN 4.50 (# 575:15 Preassigned 2.63, 3.25 A) &rst ixpk= 575, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 888, 889, &end # # 55 GLU HG- 55 GLU HN 4.50 (# 576:15 Preassigned 2.63, 3.25 A) &rst ixpk= 576, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 888, 889, &end # # 55 GLU QB 55 GLU HN 2.80 (# 577:15 Preassigned 2.55, 3.15 A) &rst ixpk= 577, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 885, 886, &end # # 55 LYS QB 54 GLU HN 3.50 (# 578:15 Preassigned 2.37, 3.15 A) &rst ixpk= 578, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 863, 864, &end # # 55 LYS HG- 54 GLU HN 5.50 (# 579:15 Preassigned 3.45, 4.28 A) &rst ixpk= 579, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 866, 867, &end # # 14 VAL QG2 55 GLU HN 5.50 (# 580:15 Preassigned 3.02, 3.66 A) &rst ixpk= 580, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 204, 205, 206, &end # # 28 GLU HA 27 VAL HN 2.80 (# 581:15 Preassigned 2.18, 2.20 A) &rst ixpk= 581, nxpk= 15, iat= 393, 406, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 28 VAL QG2 28 VAL HN 4.50 (# 582:15 Preassigned 2.08, 2.97 A) &rst ixpk= 582, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 416, 417, 418, &end # # 28 VAL QG1 28 VAL HN 3.50 (# 583:15 Preassigned 2.95, 3.85 A) &rst ixpk= 583, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 412, 413, 414, &end # # 5 ILE HN 61 GLU HN 7.50 (# 584:15 Unique 7.20, 7.34 A) &rst ixpk= 584, nxpk= 15, iat= 45, 965, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 61 ASN HA 60 GLU HN 2.80 (# 586:15 Preassigned 2.47, 2.48 A) &rst ixpk= 586, nxpk= 15, iat= 953, 965, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 61 GLU HA 61 GLU HN 4.50 (# 587:15 Preassigned 2.82, 2.83 A) &rst ixpk= 587, nxpk= 15, iat= 967, 965, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 ASN HB+ 60 GLU HN 3.50 (# 588:15 Preassigned 2.60, 3.34 A) &rst ixpk= 588, nxpk= 15, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 955, 956, &end # # 8 ALA QB 61 GLU HN 3.50 (# 589:15 Preassigned 3.69, 4.61 A) &rst ixpk= 589, nxpk= 15, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 102, 103, 104, &end # # 60 VAL HA 59 ASN HN 2.80 (# 590:15 Preassigned 2.39, 2.41 A) &rst ixpk= 590, nxpk= 15, iat= 937, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 63 ASP HB3 60 ASN HN 4.50 (# 591:15 Preassigned 1.92, 2.00 A) &rst ixpk= 591, nxpk= 15, iat= 992, 951, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 ASN HB- 60 ASN HN 3.50 (# 592:15 Preassigned 2.93, 3.21 A) &rst ixpk= 592, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 955, 956, &end # # 60 VAL HB 59 ASN HN 3.50 (# 593:15 Preassigned 2.39, 2.60 A) &rst ixpk= 593, nxpk= 15, iat= 939, 951, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 VAL QG1 59 ASN HN 4.50 (# 594:15 Preassigned 3.66, 4.38 A) &rst ixpk= 594, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 941, 942, 943, &end # # 60 VAL QG2 59 ASN HN 5.50 (# 595:15 Preassigned 4.05, 4.78 A) &rst ixpk= 595, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 0 AMB 15-3:596 60 ASN HN 5.50 (# 596:15 Single Ambig) &rst ixpk= 596, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 935, 45, &end # # 63 ASP HN 60 ASN HN 5.50 (# 597:15 Preassigned 3.39, 3.47 A) &rst ixpk= 597, nxpk= 15, iat= 987, 951, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HB2 54 LYS HN 5.50 (# 599:15 Preassigned 2.21, 2.53 A) &rst ixpk= 599, nxpk= 15, iat= 907, 859, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 LYS HD+ 53 LYS HN 4.50 (# 600:15 Preassigned 3.86, 4.02 A) &rst ixpk= 600, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 847, 848, &end # # 54 LYS HA 53 LYS HN 2.80 (# 601:15 Preassigned 2.58, 2.63 A) &rst ixpk= 601, nxpk= 15, iat= 839, 859, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 57 ASP HB3 54 LYS HN 4.50 (# 602:15 Preassigned 2.36, 2.53 A) &rst ixpk= 602, nxpk= 15, iat= 908, 859, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 LYS HB3 53 LYS HN 3.50 (# 603:15 Preassigned 2.15, 2.20 A) &rst ixpk= 603, nxpk= 15, iat= 842, 859, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 LYS HB2 53 LYS HN 3.50 (# 604:15 Preassigned 3.30, 3.35 A) &rst ixpk= 604, nxpk= 15, iat= 841, 859, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 LYS HA 54 LYS HN 4.50 (# 605:15 Preassigned 2.89, 2.92 A) &rst ixpk= 605, nxpk= 15, iat= 861, 859, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 54 LYS HD- 53 LYS HN 5.50 (# 606:15 Preassigned 3.86, 4.02 A) &rst ixpk= 606, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 54 LYS QB 54 LYS HN 3.50 (# 607:15 Preassigned 3.35, 3.69 A) &rst ixpk= 607, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 863, 864, &end # # 54 LYS HG+ 54 LYS HN 3.50 (# 608:15 Preassigned 2.52, 3.14 A) &rst ixpk= 608, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 866, 867, &end # # 11 LEU QD- 54 LYS HN 5.50 (# 609:15 Preassigned 2.70, 5.40 A) &rst ixpk= 609, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 11 LEU HN 54 LYS HN 7.00 (# 610:15 Preassigned 5.64, 5.91 A) &rst ixpk= 610, nxpk= 15, iat= 129, 859, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 18 ALA HN 17 LYS HN 5.50 (# 612:15 Preassigned 4.28, 4.32 A) &rst ixpk= 612, nxpk= 15, iat= 265, 243, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS QB 17 LYS HN 4.50 (# 614:15 Preassigned 2.77, 3.52 A) &rst ixpk= 614, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 247, 248, &end # # 20 ASP HN 17 LYS HN 5.50 (# 615:15 Preassigned 3.58, 3.71 A) &rst ixpk= 615, nxpk= 15, iat= 282, 243, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 VAL HA 16 LYS HN 2.80 (# 616:15 Preassigned 2.33, 2.36 A) &rst ixpk= 616, nxpk= 15, iat= 229, 243, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 17 LYS HA 17 LYS HN 4.50 (# 617:15 Preassigned 2.89, 2.91 A) &rst ixpk= 617, nxpk= 15, iat= 245, 243, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 ASP HB3 17 LYS HN 4.50 (# 618:15 Preassigned 2.36, 2.51 A) &rst ixpk= 618, nxpk= 15, iat= 287, 243, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 20 ASP HB2 17 LYS HN 5.50 (# 619:15 Preassigned 2.47, 2.81 A) &rst ixpk= 619, nxpk= 15, iat= 286, 243, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 VAL HB 16 LYS HN 2.80 (# 620:15 Preassigned 2.24, 2.55 A) &rst ixpk= 620, nxpk= 15, iat= 231, 243, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 17 LYS QD 17 LYS HN 5.50 (# 621:15 Preassigned 4.74, 5.36 A) &rst ixpk= 621, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 253, 254, &end # # 17 LYS HG+ 17 LYS HN 3.50 (# 622:15 Preassigned 2.68, 3.43 A) &rst ixpk= 622, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 250, 251, &end # # 17 VAL QG1 16 LYS HN 4.50 (# 623:15 Preassigned 3.55, 4.32 A) &rst ixpk= 623, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 233, 234, 235, &end # # 48 VAL QG2 17 LYS HN 5.50 (# 624:15 Preassigned 3.14, 4.28 A) &rst ixpk= 624, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 0 AMB 15-3:625 17 LYS HN 4.50 (# 625:15 Single Ambig) &rst ixpk= 625, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1= 809, 810, 811, 237, 238, 239,1043,1044,1045,1047, 1048,1049,1043,1044,1045,1047,1048,1049, &end # # 48 VAL QG1 17 LYS HN 5.50 (# 626:15 Preassigned 3.34, 4.54 A) &rst ixpk= 626, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 17 LYS HG- 17 LYS HN 4.50 (# 628:15 Preassigned 2.68, 3.43 A) &rst ixpk= 628, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 250, 251, &end # # 5 ILE HN 7 MET HN 7.00 (# 630:15 Preassigned 5.62, 5.73 A) &rst ixpk= 630, nxpk= 15, iat= 45, 81, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 36 BTL HN 35 MET HN 4.50 (# 631:15 Preassigned 2.42, 2.61 A) &rst ixpk= 631, nxpk= 15, iat= 513, 563, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 ILE HN 36 MET HN 7.00 (# 632:15 Preassigned 6.41, 6.58 A) &rst ixpk= 632, nxpk= 15, iat= 595, 563, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 36 BTL HA 35 MET HN 4.50 (# 633:15 Preassigned 2.99, 3.17 A) &rst ixpk= 633, nxpk= 15, iat= 515, 563, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HG+ 36 MET HN 4.50 (# 634:15 Preassigned 2.49, 3.23 A) &rst ixpk= 634, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 0 AMB 15-3:635 36 MET HN 4.50 (# 635:15 Single Ambig) &rst ixpk= 635, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 477, 478, 568, 548, &end # # 32 GLU HG- 36 MET HN 5.50 (# 636:15 Preassigned 3.43, 4.36 A) &rst ixpk= 636, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 477, 478, &end # # 62 GLY HN 7 MET HN 5.50 (# 637:15 Preassigned 4.38, 4.47 A) &rst ixpk= 637, nxpk= 15, iat= 980, 81, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 MET HN 36 MET HN 5.50 (# 638:15 Preassigned 3.94, 3.98 A) &rst ixpk= 638, nxpk= 15, iat= 496, 563, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:639 7 MET HN 5.50 (# 639:15 Single Ambig) &rst ixpk= 639, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 98, 987, &end # # 36 MET HA 36 MET HN 4.50 (# 641:15 Preassigned 2.96, 2.98 A) &rst ixpk= 641, nxpk= 15, iat= 565, 563, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 SER HN 36 MET HN 4.50 (# 642:15 Preassigned 2.38, 2.52 A) &rst ixpk= 642, nxpk= 15, iat= 485, 563, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HG+ 36 MET HN 4.50 (# 643:15 Preassigned 2.49, 3.23 A) &rst ixpk= 643, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 570, 571, &end # # 0 AMB 15-3:644 36 MET HN 3.50 (# 644:15 Single Ambig) &rst ixpk= 644, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 567, 517, &end # # 31 LEU HB3 7 MET HN 7.00 (# 645:15 Preassigned 6.14, 6.45 A) &rst ixpk= 645, nxpk= 15, iat= 456, 81, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:646 36 MET HN 5.50 (# 646:15 Single Ambig) &rst ixpk= 646, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 518, 584, 585, &end # # 7 GLN HN 6 MET HN 3.50 (# 647:15 Preassigned 2.05, 2.14 A) &rst ixpk= 647, nxpk= 15, iat= 64, 81, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 MET HA 7 MET HN 3.50 (# 649:15 Preassigned 2.91, 2.93 A) &rst ixpk= 649, nxpk= 15, iat= 83, 81, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 GLN HA 6 MET HN 4.50 (# 650:15 Preassigned 3.25, 3.33 A) &rst ixpk= 650, nxpk= 15, iat= 66, 81, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ILE HA 7 MET HN 5.50 (# 651:15 Preassigned 4.02, 4.11 A) &rst ixpk= 651, nxpk= 15, iat= 47, 81, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 GLU HA 7 MET HN 5.50 (# 652:15 Preassigned 2.90, 3.04 A) &rst ixpk= 652, nxpk= 15, iat= 967, 81, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET QG 7 MET HN 4.50 (# 653:15 Preassigned 4.34, 4.70 A) &rst ixpk= 653, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 88, 89, &end # # 0 AMB 15-3:654 7 MET HN 5.50 (# 654:15 Single Ambig) &rst ixpk= 654, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 972, 973, 939, 92, 93, 94, &end # # 7 MET HB+ 7 MET HN 4.50 (# 655:15 Preassigned 2.68, 3.10 A) &rst ixpk= 655, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 85, 86, &end # # 7 MET HB- 7 MET HN 4.50 (# 656:15 Preassigned 2.68, 3.10 A) &rst ixpk= 656, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 85, 86, &end # # 5 ILE QG2 7 MET HN 2.80 (# 657:15 Preassigned 1.89, 2.66 A) &rst ixpk= 657, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 51, 52, 53, &end # # 0 AMB 15-3:658 7 MET HN 5.50 (# 658:15 Single Ambig) &rst ixpk= 658, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 641, 642, 643, 945, 946, 947, 634, 635, 636, &end # # 0 AMB 15-3:659 7 MET HN 5.50 (# 659:15 Single Ambig) &rst ixpk= 659, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 15-3:660 30 ILE HN 5.50 (# 660:15 Single Ambig) &rst ixpk= 660, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 148, 628, &end # # 30 ALA HA 29 ILE HN 2.80 (# 661:15 Preassigned 2.49, 2.54 A) &rst ixpk= 661, nxpk= 15, iat= 424, 432, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 30 ILE HB 30 ILE HN 3.50 (# 662:15 Preassigned 2.72, 2.84 A) &rst ixpk= 662, nxpk= 15, iat= 436, 432, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:663 30 ILE HN 3.50 (# 663:15 Single Ambig) &rst ixpk= 663, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 426, 427, 428, 442, 443, &end # # 31 LEU HN 30 ILE HN 5.50 (# 664:15 Preassigned 4.21, 4.27 A) &rst ixpk= 664, nxpk= 15, iat= 451, 432, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HN 30 ILE HN 3.50 (# 665:15 Preassigned 2.66, 2.69 A) &rst ixpk= 665, nxpk= 15, iat= 172, 432, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 ILE HA 30 ILE HN 4.50 (# 666:15 Preassigned 2.96, 2.97 A) &rst ixpk= 666, nxpk= 15, iat= 434, 432, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 39 PRO HB- 30 ILE HN 7.00 (# 667:15 Preassigned 7.02, 7.15 A) &rst ixpk= 667, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 621, 622, &end # # 0 AMB 15-3:668 30 ILE HN 4.50 (# 668:15 Single Ambig) &rst ixpk= 668, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 136, 177, &end # # 0 AMB 15-3:669 30 ILE HN 3.50 (# 669:15 Single Ambig) &rst ixpk= 669, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr1= 442, 443, 438, 439, 440, &end # # 11 LEU QD+ 30 ILE HN 4.50 (# 670:15 Preassigned 3.17, 4.92 A) &rst ixpk= 670, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 138, 139, 140, 142, 143, 144, &end # # 55 GLU HA 30 ILE HN 7.00 (# 671:15 Preassigned 5.85, 5.95 A) &rst ixpk= 671, nxpk= 15, iat= 883, 432, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 10 GLY HN 9 ASN HN 5.50 (# 674:15 Preassigned 4.32, 4.34 A) &rst ixpk= 674, nxpk= 15, iat= 108, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HD21 10 ASN HN 5.50 (# 675:15 Preassigned 3.18, 3.23 A) &rst ixpk= 675, nxpk= 15, iat= 124, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HA 10 ASN HN 3.50 (# 676:15 Preassigned 2.97, 2.97 A) &rst ixpk= 676, nxpk= 15, iat= 117, 115, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 LEU QD+ 10 ASN HN 4.50 (# 677:15 Preassigned 2.95, 4.86 A) &rst ixpk= 677, nxpk= 15, iat= -1, 115, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 460, 461, 462, 464, 465, 466, &end # # 32 GLU HN 10 ASN HN 4.50 (# 678:15 Preassigned 3.01, 3.05 A) &rst ixpk= 678, nxpk= 15, iat= 470, 115, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 GLY HA+ 9 ASN HN 2.80 (# 680:15 Preassigned 2.21, 2.48 A) &rst ixpk= 680, nxpk= 15, iat= -1, 115, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 110, 111, &end # # 10 GLY HA- 9 ASN HN 2.80 (# 681:15 Preassigned 2.21, 2.48 A) &rst ixpk= 681, nxpk= 15, iat= -1, 115, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 110, 111, &end # # 10 ASN HB2 10 ASN HN 3.50 (# 682:15 Preassigned 2.66, 2.72 A) &rst ixpk= 682, nxpk= 15, iat= 119, 115, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HB3 10 ASN HN 4.50 (# 683:15 Preassigned 3.79, 3.82 A) &rst ixpk= 683, nxpk= 15, iat= 120, 115, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 31 LEU HB2 10 ASN HN 5.50 (# 684:15 Preassigned 5.32, 5.46 A) &rst ixpk= 684, nxpk= 15, iat= 455, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HB3 10 ASN HN 5.50 (# 685:15 Preassigned 3.33, 3.39 A) &rst ixpk= 685, nxpk= 15, iat= 475, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HN 69 SER HN 4.50 (# 686:15 Preassigned 3.05, 3.34 A) &rst ixpk= 686, nxpk= 15, iat= 762,1087, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 ILE HN 69 SER HN 4.50 (# 688:15 Preassigned 3.04, 3.51 A) &rst ixpk= 688, nxpk= 15, iat= 727,1087, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 LEU HA 68 SER HN 2.80 (# 689:15 Preassigned 2.21, 2.27 A) &rst ixpk= 689, nxpk= 15, iat=1070,1087, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 69 SER HA 69 SER HN 4.50 (# 692:15 Preassigned 2.81, 2.88 A) &rst ixpk= 692, nxpk= 15, iat=1089,1087, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 SER QB 69 SER HN 3.50 (# 693:15 Preassigned 2.40, 3.05 A) &rst ixpk= 693, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1=1091,1092, &end # # 48 VAL HA 69 SER HN 4.50 (# 694:15 Preassigned 3.64, 3.79 A) &rst ixpk= 694, nxpk= 15, iat= 748,1087, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:695 69 SER HN 3.50 (# 695:15 Single Ambig) &rst ixpk= 695, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1=1073, 766, 731, &end # # 69 LEU HB2 68 SER HN 4.50 (# 696:15 Preassigned 3.41, 3.81 A) &rst ixpk= 696, nxpk= 15, iat=1072,1087, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 VAL QG1 69 SER HN 5.50 (# 697:15 Unique 5.76, 6.52 A) &rst ixpk= 697, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 69 LEU QD2 68 SER HN 4.50 (# 698:15 Preassigned 4.13, 4.93 A) &rst ixpk= 698, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1=1081,1082,1083, &end # # 5 ILE HN 62 GLY HN 5.50 (# 702:15 Preassigned 4.12, 4.20 A) &rst ixpk= 702, nxpk= 15, iat= 45, 980, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ASP HN 43 ARG HN 3.50 (# 706:15 Preassigned 2.67, 2.77 A) &rst ixpk= 706, nxpk= 15, iat= 673, 685, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:707 44 ARG HN 5.50 (# 707:15 Single Ambig) &rst ixpk= 707, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 709, 345, 374, &end # # 0 AMB 15-3:708 44 ARG HN 3.50 (# 708:15 Single Ambig) &rst ixpk= 708, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 675, 711, &end # # 44 ARG HA 44 ARG HN 3.50 (# 709:15 Preassigned 2.86, 2.90 A) &rst ixpk= 709, nxpk= 15, iat= 687, 685, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 ALA HA 44 ARG HN 4.50 (# 710:15 Preassigned 3.37, 3.49 A) &rst ixpk= 710, nxpk= 15, iat= 665, 685, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 LYS HA 44 ARG HN 4.50 (# 711:15 Preassigned 3.14, 3.61 A) &rst ixpk= 711, nxpk= 15, iat= 347, 685, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ARG QD 44 ARG HN 5.50 (# 712:15 Preassigned 2.22, 4.17 A) &rst ixpk= 712, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 695, 696, &end # # 44 ASP HB2 43 ARG HN 5.50 (# 713:15 Preassigned 4.17, 4.25 A) &rst ixpk= 713, nxpk= 15, iat= 677, 685, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ASP HB3 43 ARG HN 5.50 (# 714:15 Preassigned 2.95, 3.22 A) &rst ixpk= 714, nxpk= 15, iat= 678, 685, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HB+ 44 ARG HN 4.50 (# 715:15 Preassigned 2.72, 3.70 A) &rst ixpk= 715, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 689, 690, &end # # 24 LYS HB3 44 ARG HN 7.00 (# 716:15 Preassigned 5.49, 6.02 A) &rst ixpk= 716, nxpk= 15, iat= 350, 685, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 42 ALA QB 44 ARG HN 3.50 (# 717:15 Preassigned 2.50, 3.77 A) &rst ixpk= 717, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 667, 668, 669, &end # # 44 ARG HG- 44 ARG HN 4.50 (# 718:15 Preassigned 2.46, 3.44 A) &rst ixpk= 718, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 692, 693, &end # # 24 LYS QG 44 ARG HN 5.50 (# 719:15 Preassigned 3.16, 4.84 A) &rst ixpk= 719, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 352, 353, &end # # 3 VAL QG1 44 ARG HN 5.50 (# 720:15 Preassigned 4.19, 5.18 A) &rst ixpk= 720, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 24, 25, 26, &end # # 0 AMB 15-3:721 44 ARG HN 5.50 (# 721:15 Single Ambig) &rst ixpk= 721, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, 324, 325, 326, &end # # 0 AMB 15-3:723 62 GLY HN 5.50 (# 723:15 Single Ambig) &rst ixpk= 723, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 989, 83, &end # # 63 ASP HN 62 GLY HN 3.50 (# 724:15 Preassigned 2.56, 2.60 A) &rst ixpk= 724, nxpk= 15, iat= 987, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 GLY HA+ 62 GLY HN 3.50 (# 725:15 Preassigned 2.27, 2.61 A) &rst ixpk= 725, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 982, 983, &end # # 62 GLY HA- 62 GLY HN 2.80 (# 726:15 Preassigned 2.27, 2.61 A) &rst ixpk= 726, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 982, 983, &end # # 62 GLU HA 61 GLY HN 2.80 (# 727:15 Preassigned 2.17, 2.19 A) &rst ixpk= 727, nxpk= 15, iat= 967, 980, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 62 GLU HG- 61 GLY HN 4.50 (# 729:15 Preassigned 3.25, 3.48 A) &rst ixpk= 729, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 972, 973, &end # # 5 ILE QG2 62 GLY HN 5.50 (# 730:15 Preassigned 3.76, 5.00 A) &rst ixpk= 730, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 0 AMB 15-3:731 62 GLY HN 5.50 (# 731:15 Single Ambig) &rst ixpk= 731, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 965, 951, &end # # 0 AMB 15-3:732 62 GLY HN 4.50 (# 732:15 Single Ambig) &rst ixpk= 732, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 49, 970, &end # # 0 AMB 15-3:734 25 GLY HN 5.50 (# 734:15 Single Ambig) &rst ixpk= 734, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 378, 337, 338, 337, 338, &end # # 42 ALA HN 25 GLY HN 4.50 (# 736:15 Preassigned 3.44, 3.52 A) &rst ixpk= 736, nxpk= 15, iat= 663, 367, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 GLN HN 25 GLY HN 3.50 (# 737:15 Preassigned 2.58, 2.69 A) &rst ixpk= 737, nxpk= 15, iat= 374, 367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:738 25 GLY HN 5.50 (# 738:15 Single Ambig) &rst ixpk= 738, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 675, 711, &end # # 25 GLY HA+ 25 GLY HN 3.50 (# 739:15 Preassigned 2.31, 2.63 A) &rst ixpk= 739, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 369, 370, &end # # 25 GLY HA- 25 GLY HN 2.80 (# 740:15 Preassigned 2.31, 2.63 A) &rst ixpk= 740, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 369, 370, &end # # 25 LYS HA 24 GLY HN 2.80 (# 741:15 Preassigned 2.15, 2.17 A) &rst ixpk= 741, nxpk= 15, iat= 347, 367, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:742 25 GLY HN 5.50 (# 742:15 Single Ambig) &rst ixpk= 742, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 350, 355, 356, 315, &end # # 42 ALA QB 25 GLY HN 4.50 (# 743:15 Preassigned 2.48, 3.73 A) &rst ixpk= 743, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 667, 668, 669, &end # # 25 LYS QG 24 GLY HN 3.50 (# 744:15 Preassigned 2.88, 3.20 A) &rst ixpk= 744, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 352, 353, &end # # 0 AMB 15-3:747 53 LYS HN 4.50 (# 747:15 Single Ambig) &rst ixpk= 747, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 820, 847, 848, &end # # 53 LYS HN 52 LYS HN 2.80 (# 750:15 Preassigned 2.52, 2.60 A) &rst ixpk= 750, nxpk= 15, iat= 815, 837, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 53 LYS HA 53 LYS HN 3.50 (# 753:15 Preassigned 2.93, 2.95 A) &rst ixpk= 753, nxpk= 15, iat= 839, 837, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:754 53 LYS HN 3.50 (# 754:15 Single Ambig) &rst ixpk= 754, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 817, 801, &end # # 50 GLU HB3 53 LYS HN 7.00 (# 755:15 Preassigned 7.00, 7.05 A) &rst ixpk= 755, nxpk= 15, iat= 789, 837, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 53 LYS HD+ 53 LYS HN 5.50 (# 756:15 Preassigned 4.47, 4.95 A) &rst ixpk= 756, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 0 AMB 15-3:757 53 LYS HN 4.50 (# 757:15 Single Ambig) &rst ixpk= 757, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 844, 845, 825, 826, 866, 867, &end # # 53 LYS HB2 53 LYS HN 3.50 (# 758:15 Preassigned 2.73, 2.80 A) &rst ixpk= 758, nxpk= 15, iat= 841, 837, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 51 VAL QG1 53 LYS HN 2.80 (# 759:15 Unique 2.09, 3.29 A) &rst ixpk= 759, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 805, 806, 807, &end # # 0 AMB 15-3:760 53 LYS HN 4.50 (# 760:15 Single Ambig) &rst ixpk= 760, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr1=1024,1025,1026,1028,1029,1030,1043,1044,1045,1047, 1048,1049,1043,1044,1045,1047,1048,1049, &end # # 58 PHE HE 60 ASN HD21 5.50 (# 762:15 Preassigned 3.54, 4.04 A) &rst ixpk= 762, nxpk= 15, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 925, 929, &end # # 0 AMB 15-3:764 60 ASN HD21 5.50 (# 764:15 Single Ambig) &rst ixpk= 764, nxpk= 15, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 965, 951, &end # # 9 GLY HN 60 ASN HD21 3.50 (# 765:15 Preassigned 3.52, 3.52 A) &rst ixpk= 765, nxpk= 15, iat= 108, 960, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:767 60 ASN HD21 7.00 (# 767:15 Single Ambig) &rst ixpk= 767, nxpk= 15, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 937, 83, &end # # 60 ASN HB- 60 ASN HD21 4.50 (# 768:15 Preassigned 3.63, 3.90 A) &rst ixpk= 768, nxpk= 15, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 955, 956, &end # # 0 AMB 15-3:770 60 ASN HD22 5.50 (# 770:15 Single Ambig) &rst ixpk= 770, nxpk= 15, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 951, 965, &end # # 9 GLY HN 60 ASN HD22 3.50 (# 773:15 Preassigned 2.72, 2.75 A) &rst ixpk= 773, nxpk= 15, iat= 108, 961, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 58 PHE HE 60 ASN HD22 5.50 (# 774:15 Preassigned 3.18, 3.65 A) &rst ixpk= 774, nxpk= 15, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 925, 929, &end # # 60 ASN HB+ 60 ASN HD22 5.50 (# 777:15 Preassigned 2.54, 3.10 A) &rst ixpk= 777, nxpk= 15, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 955, 956, &end # # 60 ASN HB- 60 ASN HD22 4.50 (# 778:15 Preassigned 2.54, 3.10 A) &rst ixpk= 778, nxpk= 15, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 955, 956, &end # # 50 LYS HN 49 GLU HN 2.80 (# 780:15 Preassigned 1.96, 2.23 A) &rst ixpk= 780, nxpk= 15, iat= 762, 784, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 67 GLU HN 50 GLU HN 3.50 (# 781:15 Preassigned 2.76, 2.90 A) &rst ixpk= 781, nxpk= 15, iat=1053, 784, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:783 50 GLU HN 4.50 (# 783:15 Single Ambig) &rst ixpk= 783, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1070,1036, &end # # 50 GLU HA 50 GLU HN 3.50 (# 784:15 Preassigned 2.90, 2.93 A) &rst ixpk= 784, nxpk= 15, iat= 786, 784, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 48 VAL HA 50 GLU HN 4.50 (# 785:15 Preassigned 3.70, 3.78 A) &rst ixpk= 785, nxpk= 15, iat= 748, 784, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 67 GLU HB2 50 GLU HN 4.50 (# 786:15 Preassigned 4.14, 4.60 A) &rst ixpk= 786, nxpk= 15, iat=1057, 784, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 GLU HB2 50 GLU HN 4.50 (# 787:15 Preassigned 2.88, 3.17 A) &rst ixpk= 787, nxpk= 15, iat= 788, 784, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:788 50 GLU HN 2.80 (# 788:15 Single Ambig) &rst ixpk= 788, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1=1058, 789, &end # # 0 AMB 15-3:789 50 GLU HN 4.50 (# 789:15 Single Ambig) &rst ixpk= 789, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 766, 772, 773, &end # # 50 LYS HB3 49 GLU HN 2.80 (# 790:15 Preassigned 2.45, 2.57 A) &rst ixpk= 790, nxpk= 15, iat= 767, 784, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:791 50 GLU HN 4.50 (# 791:15 Single Ambig) &rst ixpk= 791, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 769, 770, 269, 270, 271, &end # # 48 VAL QG1 50 GLU HN 3.50 (# 792:15 Preassigned 2.78, 3.38 A) &rst ixpk= 792, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 752, 753, 754, &end # # 0 AMB 15-3:793 50 GLU HN 5.50 (# 793:15 Single Ambig) &rst ixpk= 793, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 799,1087, &end # # 0 AMB 15-3:794 50 GLU HN 4.50 (# 794:15 Single Ambig) &rst ixpk= 794, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049, 809, 810, 811, &end # # 30 ILE HN 56 GLY HN 7.00 (# 795:15 Preassigned 6.22, 6.47 A) &rst ixpk= 795, nxpk= 15, iat= 432, 896, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 10 ASN HN 10 ASN HD21 5.50 (# 796:15 Preassigned 3.18, 3.23 A) &rst ixpk= 796, nxpk= 15, iat= 115, 124, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 GLY HN 9 ASN HD21 5.50 (# 797:15 Preassigned 5.65, 5.71 A) &rst ixpk= 797, nxpk= 15, iat= 108, 124, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HB2 10 ASN HD21 3.50 (# 801:15 Preassigned 2.29, 2.30 A) &rst ixpk= 801, nxpk= 15, iat= 119, 124, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 ASN HB3 10 ASN HD21 4.50 (# 802:15 Preassigned 3.50, 3.51 A) &rst ixpk= 802, nxpk= 15, iat= 120, 124, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HA 10 ASN HD22 5.50 (# 803:15 Preassigned 4.41, 4.44 A) &rst ixpk= 803, nxpk= 15, iat= 117, 125, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HB2 10 ASN HD22 4.50 (# 806:15 Preassigned 3.56, 3.57 A) &rst ixpk= 806, nxpk= 15, iat= 119, 125, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 ASN HB3 10 ASN HD22 5.50 (# 807:15 Preassigned 4.09, 4.10 A) &rst ixpk= 807, nxpk= 15, iat= 120, 125, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HN 10 ASN HD22 5.50 (# 808:15 Preassigned 4.36, 4.43 A) &rst ixpk= 808, nxpk= 15, iat= 115, 125, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLU HG- 55 GLY HN 5.50 (# 809:15 Preassigned 4.02, 4.84 A) &rst ixpk= 809, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 888, 889, &end # # 56 GLU HN 55 GLY HN 5.50 (# 810:15 Preassigned 4.42, 4.49 A) &rst ixpk= 810, nxpk= 15, iat= 881, 896, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HN 56 GLY HN 3.50 (# 811:15 Preassigned 2.65, 2.71 A) &rst ixpk= 811, nxpk= 15, iat= 903, 896, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 TRP HA 56 GLY HN 5.50 (# 812:15 Preassigned 3.27, 3.47 A) &rst ixpk= 812, nxpk= 15, iat= 150, 896, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLY HA+ 56 GLY HN 3.50 (# 813:15 Preassigned 2.27, 2.61 A) &rst ixpk= 813, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 898, 899, &end # # 56 GLY HA- 56 GLY HN 2.80 (# 814:15 Preassigned 2.27, 2.61 A) &rst ixpk= 814, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 898, 899, &end # # 56 GLU HA 55 GLY HN 2.80 (# 815:15 Preassigned 2.12, 2.13 A) &rst ixpk= 815, nxpk= 15, iat= 883, 896, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 56 GLU QB 55 GLY HN 4.50 (# 817:15 Preassigned 2.76, 3.85 A) &rst ixpk= 817, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 885, 886, &end # # 11 LEU HB3 56 GLY HN 4.50 (# 818:15 Preassigned 2.91, 3.01 A) &rst ixpk= 818, nxpk= 15, iat= 134, 896, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HB2 56 GLY HN 4.50 (# 819:15 Preassigned 2.80, 4.46 A) &rst ixpk= 819, nxpk= 15, iat= 133, 896, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 VAL QG2 56 GLY HN 5.50 (# 820:15 Preassigned 3.90, 4.93 A) &rst ixpk= 820, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 204, 205, 206, &end # # 13 TRP HA 12 LYS HN 4.50 (# 821:15 Preassigned 3.66, 3.67 A) &rst ixpk= 821, nxpk= 15, iat= 150, 172, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 TRP HB2 12 LYS HN 4.50 (# 822:15 Preassigned 3.87, 4.00 A) &rst ixpk= 822, nxpk= 15, iat= 152, 172, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:823 13 LYS HN 4.50 (# 823:15 Single Ambig) &rst ixpk= 823, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 442, 443, 426, 427, 428, 133, &end # # 0 AMB 15-3:824 13 LYS HN 4.50 (# 824:15 Single Ambig) &rst ixpk= 824, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 179, 180, 138, 139, 140, 142, 143, 144, &end # # 30 ILE HN 13 LYS HN 3.50 (# 825:15 Preassigned 2.66, 2.69 A) &rst ixpk= 825, nxpk= 15, iat= 432, 172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 TRP HN 12 LYS HN 3.50 (# 826:15 Preassigned 2.48, 3.39 A) &rst ixpk= 826, nxpk= 15, iat= 148, 172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 LYS HA 13 LYS HN 3.50 (# 827:15 Preassigned 2.93, 2.94 A) &rst ixpk= 827, nxpk= 15, iat= 174, 172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 LEU HA 13 LYS HN 5.50 (# 828:15 Preassigned 3.78, 4.06 A) &rst ixpk= 828, nxpk= 15, iat= 131, 172, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 TRP HB3 12 LYS HN 3.50 (# 829:15 Preassigned 2.49, 2.62 A) &rst ixpk= 829, nxpk= 15, iat= 153, 172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 ILE HB 13 LYS HN 3.50 (# 830:15 Preassigned 2.43, 2.61 A) &rst ixpk= 830, nxpk= 15, iat= 436, 172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:831 13 LYS HN 4.50 (# 831:15 Single Ambig) &rst ixpk= 831, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17, igr1= 136, 177, 182, 183, &end # # 13 LYS HB2 13 LYS HN 3.50 (# 832:15 Preassigned 2.73, 2.88 A) &rst ixpk= 832, nxpk= 15, iat= 176, 172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 VAL QG2 13 LYS HN 5.50 (# 833:15 Preassigned 4.25, 5.02 A) &rst ixpk= 833, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 204, 205, 206, &end # # 14 VAL HN 13 LYS HN 5.50 (# 834:15 Preassigned 4.35, 4.36 A) &rst ixpk= 834, nxpk= 15, iat= 194, 172, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:835 13 LYS HN 7.00 (# 835:15 Single Ambig) &rst ixpk= 835, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 167, 220, &end # # 21 GLN HE22 70 ASN HD22 7.00 (# 843:15 Preassigned 4.14, 6.58 A) &rst ixpk= 843, nxpk= 15, iat= 307,1108, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 70 ASN HB+ 70 ASN HD21 5.50 (# 845:15 Preassigned 3.53, 3.80 A) &rst ixpk= 845, nxpk= 15, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1102,1103, &end # # 70 ASN HB- 70 ASN HD21 5.50 (# 846:15 Preassigned 3.53, 3.80 A) &rst ixpk= 846, nxpk= 15, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1102,1103, &end # # 45 ARG HN 44 SER HN 5.50 (# 850:15 Preassigned 4.25, 4.32 A) &rst ixpk= 850, nxpk= 15, iat= 685, 709, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HA 19 GLY HN 5.50 (# 867:15 Preassigned 3.48, 3.67 A) &rst ixpk= 867, nxpk= 15, iat= 764, 275, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 ALA HN 18 GLY HN 5.50 (# 868:15 Unique 4.54, 4.61 A) &rst ixpk= 868, nxpk= 15, iat= 265, 275, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HN 19 GLY HN 3.50 (# 869:15 Preassigned 2.55, 2.77 A) &rst ixpk= 869, nxpk= 15, iat= 282, 275, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 GLY HA+ 19 GLY HN 3.50 (# 870:15 Preassigned 2.28, 2.61 A) &rst ixpk= 870, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 277, 278, &end # # 19 ALA HA 18 GLY HN 2.80 (# 871:15 Preassigned 2.12, 2.18 A) &rst ixpk= 871, nxpk= 15, iat= 267, 275, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 19 GLY HA- 19 GLY HN 2.80 (# 872:15 Preassigned 2.28, 2.61 A) &rst ixpk= 872, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, igr1= 277, 278, &end # # 48 VAL HB 19 GLY HN 3.50 (# 873:15 Preassigned 2.73, 2.96 A) &rst ixpk= 873, nxpk= 15, iat= 750, 275, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 ALA QB 18 GLY HN 3.50 (# 874:15 Preassigned 2.98, 3.85 A) &rst ixpk= 874, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 269, 270, 271, &end # # 48 VAL QG2 19 GLY HN 5.50 (# 875:15 Preassigned 5.02, 5.49 A) &rst ixpk= 875, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 0 AMB 15-3:876 19 GLY HN 5.50 (# 876:15 Single Ambig) &rst ixpk= 876, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 809, 810, 811, 740, 741, 742, &end # # 0 AMB 15-3:877 19 GLY HN 3.50 (# 877:15 Single Ambig) &rst ixpk= 877, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22, igr1= 733, 734, 735, 752, 753, 754, &end # # 45 ARG HN 44 SER HN 5.50 (# 878:15 Preassigned 4.25, 4.32 A) &rst ixpk= 878, nxpk= 15, iat= 685, 709, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 SER HB2 45 SER HN 3.50 (# 879:15 Preassigned 2.44, 2.54 A) &rst ixpk= 879, nxpk= 15, iat= 713, 709, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 ARG HB- 44 SER HN 4.50 (# 880:15 Preassigned 2.19, 3.24 A) &rst ixpk= 880, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 689, 690, &end # # 45 SER HA 45 SER HN 3.50 (# 881:15 Preassigned 2.83, 2.89 A) &rst ixpk= 881, nxpk= 15, iat= 711, 709, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 ARG HA 44 SER HN 2.80 (# 883:15 Preassigned 2.27, 2.35 A) &rst ixpk= 883, nxpk= 15, iat= 687, 709, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 45 SER HB3 45 SER HN 4.50 (# 884:15 Preassigned 3.49, 3.57 A) &rst ixpk= 884, nxpk= 15, iat= 714, 709, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 ARG HB+ 44 SER HN 4.50 (# 885:15 Preassigned 2.19, 3.24 A) &rst ixpk= 885, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 689, 690, &end # # 24 LYS HB2 45 SER HN 4.50 (# 886:15 Preassigned 2.43, 2.83 A) &rst ixpk= 886, nxpk= 15, iat= 349, 709, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 ARG HG- 44 SER HN 5.50 (# 887:15 Preassigned 3.61, 4.66 A) &rst ixpk= 887, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 692, 693, &end # # 66 LEU HN 65 LEU HN 2.80 (# 890:15 Preassigned 1.92, 2.01 A) &rst ixpk= 890, nxpk= 15, iat=1015,1034, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 66 LEU HA 66 LEU HN 3.50 (# 891:15 Preassigned 2.98, 2.99 A) &rst ixpk= 891, nxpk= 15, iat=1036,1034, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 LEU HA 65 LEU HN 4.50 (# 893:15 Preassigned 3.62, 3.64 A) &rst ixpk= 893, nxpk= 15, iat=1017,1034, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 VAL HA 66 LEU HN 4.50 (# 894:15 Preassigned 4.09, 4.20 A) &rst ixpk= 894, nxpk= 15, iat=1001,1034, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 VAL HB 66 LEU HN 3.50 (# 895:15 Preassigned 2.77, 3.19 A) &rst ixpk= 895, nxpk= 15, iat= 22,1034, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 LEU HB+ 66 LEU HN 4.50 (# 896:15 Preassigned 2.47, 3.02 A) &rst ixpk= 896, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1=1038,1039, &end # # 0 AMB 15-3:897 66 LEU HN 2.80 (# 897:15 Single Ambig) &rst ixpk= 897, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1=1020,1038,1039, &end # # 66 LEU HG 66 LEU HN 5.50 (# 898:15 Preassigned 3.13, 4.10 A) &rst ixpk= 898, nxpk= 15, iat=1041,1034, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 LEU HG 65 LEU HN 5.50 (# 899:15 Preassigned 3.42, 3.96 A) &rst ixpk= 899, nxpk= 15, iat=1022,1034, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:900 66 LEU HN 4.50 (# 900:15 Single Ambig) &rst ixpk= 900, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 822, 823,1019, &end # # 0 AMB 15-3:901 66 LEU HN 4.50 (# 901:15 Single Ambig) &rst ixpk= 901, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 24, 25, 26,1009,1010,1011, &end # # 0 AMB 15-3:902 66 LEU HN 3.50 (# 902:15 Single Ambig) &rst ixpk= 902, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1=1043,1044,1045,1047,1048,1049,1043,1044,1045,1047, 1048,1049,1005,1006,1007, &end # # 6 GLN HG+ 6 GLN HE21 4.50 (# 907:15 Preassigned 2.31, 3.79 A) &rst ixpk= 907, nxpk= 15, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 71, 72, &end # # 0 AMB 15-3:908 0 AMB 15-1:908 4.50 (# 908:15 Double Ambig) &rst ixpk= 908, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 301, 302, 71, 72, igr2= 306, 76, &end # # 0 AMB 15-3:909 6 GLN HE21 4.50 (# 909:15 Single Ambig) &rst ixpk= 909, nxpk= 15, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 51, 52, 53, 601, 602, 603, &end # # 70 ASN HD22 21 GLN HE21 7.00 (# 911:15 Preassigned 5.23, 6.29 A) &rst ixpk= 911, nxpk= 15, iat=1108, 306, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:915 6 GLN HE22 4.50 (# 915:15 Single Ambig) &rst ixpk= 915, nxpk= 15, iat= -1, 77, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 51, 52, 53, 601, 602, 603, &end # # 0 AMB 15-3:916 6 GLN HE22 5.50 (# 916:15 Single Ambig) &rst ixpk= 916, nxpk= 15, iat= -1, 77, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 634, 635, 636, 641, 642, 643, &end # # 40 ILE HA 6 GLN HE22 5.50 (# 919:15 Preassigned 3.32, 4.08 A) &rst ixpk= 919, nxpk= 15, iat= 630, 77, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HG+ 6 GLN HE22 5.50 (# 920:15 Preassigned 2.22, 2.98 A) &rst ixpk= 920, nxpk= 15, iat= -1, 77, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 72, &end # # 0 AMB 15-3:921 0 AMB 15-1:921 5.50 (# 921:15 Double Ambig) &rst ixpk= 921, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 301, 302, 71, 72, igr2= 307, 77, &end # # 0 AMB 15-3:922 0 AMB 15-1:922 5.50 (# 922:15 Double Ambig) &rst ixpk= 922, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 722, 723, 714, 47, igr2= 307, 77, &end # # 21 GLN HG+ 21 GLN HE22 5.50 (# 927:15 Preassigned 2.17, 2.98 A) &rst ixpk= 927, nxpk= 15, iat= -1, 307, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 301, 302, &end # # 33 SER HN 35 BTL HN 5.50 (# 930:15 Preassigned 3.11, 3.22 A) &rst ixpk= 930, nxpk= 15, iat= 485, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 MET HN 34 BTL HN 4.50 (# 931:15 Preassigned 2.62, 2.74 A) &rst ixpk= 931, nxpk= 15, iat= 496, 513, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 MET HN 35 BTL HN 3.50 (# 932:15 Preassigned 2.42, 2.61 A) &rst ixpk= 932, nxpk= 15, iat= 563, 513, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 SER HA 35 BTL HN 5.50 (# 933:15 Preassigned 4.24, 4.37 A) &rst ixpk= 933, nxpk= 15, iat= 487, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 MET HA 34 BTL HN 3.50 (# 934:15 Preassigned 2.57, 2.61 A) &rst ixpk= 934, nxpk= 15, iat= 498, 513, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 GLU HA 35 BTL HN 5.50 (# 935:15 Preassigned 4.26, 4.49 A) &rst ixpk= 935, nxpk= 15, iat= 472, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HA 35 BTL HN 2.80 (# 936:15 Preassigned 2.15, 2.17 A) &rst ixpk= 936, nxpk= 15, iat= 515, 513, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 0 AMB 15-3:937 35 BTL HN 5.50 (# 937:15 Single Ambig) &rst ixpk= 937, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 545, 503, 504, &end # # 0 AMB 15-3:938 35 BTL HN 4.50 (# 938:15 Single Ambig) &rst ixpk= 938, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 517, 500, 501, &end # # 32 GLU HG+ 35 BTL HN 4.50 (# 939:15 Preassigned 1.94, 2.82 A) &rst ixpk= 939, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 477, 478, &end # # 35 BTL HB3 35 BTL HN 5.50 (# 940:15 Preassigned 3.93, 4.07 A) &rst ixpk= 940, nxpk= 15, iat= 518, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HG- 35 BTL HN 3.50 (# 941:15 Preassigned 1.94, 2.82 A) &rst ixpk= 941, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 477, 478, &end # # 35 BTL HD+ 35 BTL HN 5.50 (# 942:15 Unique 2.70, 5.39 A) &rst ixpk= 942, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 523, 524, &end # # 35 BTL HG+ 35 BTL HN 4.50 (# 943:15 Preassigned 3.08, 3.59 A) &rst ixpk= 943, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 0 AMB 15-3:944 35 BTL HN 4.50 (# 944:15 Single Ambig) &rst ixpk= 944, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 520, 521, 540, &end # # 26 GLN HG- 26 GLN HE21 3.50 (# 951:15 Unique 2.27, 3.76 A) &rst ixpk= 951, nxpk= 15, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 381, 382, &end # # 27 GLU HG- 26 GLN HE21 7.00 (# 952:15 Preassigned 4.86, 7.14 A) &rst ixpk= 952, nxpk= 15, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 398, 399, &end # # 26 GLN HG+ 26 GLN HE21 3.50 (# 954:15 Preassigned 2.27, 3.76 A) &rst ixpk= 954, nxpk= 15, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 381, 382, &end # # 16 VAL QG1 26 GLN HE21 4.50 (# 955:15 Preassigned 3.04, 4.01 A) &rst ixpk= 955, nxpk= 15, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 233, 234, 235, &end # # 22 ILE QG2 26 GLN HE21 5.50 (# 956:15 Preassigned 2.26, 3.46 A) &rst ixpk= 956, nxpk= 15, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 317, 318, 319, &end # # 22 ILE HA 26 GLN HE22 5.50 (# 959:15 Preassigned 2.35, 4.61 A) &rst ixpk= 959, nxpk= 15, iat= 313, 387, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 GLN HG+ 26 GLN HE22 5.50 (# 960:15 Preassigned 2.24, 2.93 A) &rst ixpk= 960, nxpk= 15, iat= -1, 387, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 381, 382, &end # # 26 GLN HG- 26 GLN HE22 4.50 (# 961:15 Preassigned 2.24, 2.93 A) &rst ixpk= 961, nxpk= 15, iat= -1, 387, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 381, 382, &end # # 16 VAL QG1 26 GLN HE22 4.50 (# 962:15 Preassigned 3.70, 4.53 A) &rst ixpk= 962, nxpk= 15, iat= -1, 387, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 233, 234, 235, &end # # 22 ILE QG2 26 GLN HE22 5.50 (# 963:15 Preassigned 2.55, 4.36 A) &rst ixpk= 963, nxpk= 15, iat= -1, 387, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 317, 318, 319, &end # # 22 ILE HN 46 GLY HN 4.50 (# 964:15 Preassigned 2.72, 2.89 A) &rst ixpk= 964, nxpk= 15, iat= 311, 720, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 SER HA 45 GLY HN 2.80 (# 966:15 Preassigned 2.26, 2.38 A) &rst ixpk= 966, nxpk= 15, iat= 711, 720, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 46 GLY HA+ 46 GLY HN 4.50 (# 967:15 Preassigned 2.65, 2.82 A) &rst ixpk= 967, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 722, 723, &end # # 0 AMB 15-3:968 46 GLY HN 4.50 (# 968:15 Single Ambig) &rst ixpk= 968, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 714, 722, 723, &end # # 46 SER HB2 45 GLY HN 4.50 (# 969:15 Preassigned 3.62, 3.77 A) &rst ixpk= 969, nxpk= 15, iat= 713, 720, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 0 AMB 15-3:970 46 GLY HN 5.50 (# 970:15 Single Ambig) &rst ixpk= 970, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 315, 731, &end # # 22 ILE HG1- 46 GLY HN 4.50 (# 971:15 Preassigned 2.61, 3.01 A) &rst ixpk= 971, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 321, 322, &end # # 22 ILE HG1+ 46 GLY HN 5.50 (# 972:15 Preassigned 2.61, 3.01 A) &rst ixpk= 972, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 321, 322, &end # # 22 ILE QD1 46 GLY HN 5.50 (# 974:15 Preassigned 4.46, 5.07 A) &rst ixpk= 974, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 324, 325, 326, &end # # 0 AMB 15-3:976 16 VAL HN 5.50 (# 976:15 Single Ambig) &rst ixpk= 976, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 412, 413, 414, 752, 753, 754, &end # # 48 VAL QG2 16 VAL HN 5.50 (# 977:15 Preassigned 5.84, 6.90 A) &rst ixpk= 977, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 48 VAL QG1 16 VAL HN 7.00 (# 978:15 Preassigned 6.02, 7.24 A) &rst ixpk= 978, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 752, 753, 754, &end # # 28 VAL HN 16 VAL HN 7.00 (# 979:15 Preassigned 7.07, 7.09 A) &rst ixpk= 979, nxpk= 15, iat= 406, 227, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:980 16 VAL HN 3.50 (# 980:15 Single Ambig) &rst ixpk= 980, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 229, 212, &end # # 0 AMB 15-3:981 16 VAL HN 5.50 (# 981:15 Single Ambig) &rst ixpk= 981, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 198, 803, &end # # 14 VAL QG1 16 VAL HN 3.50 (# 982:15 Preassigned 2.13, 3.05 A) &rst ixpk= 982, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 200, 201, 202, &end # # 16 VAL QG1 16 VAL HN 4.50 (# 983:15 Preassigned 3.35, 4.09 A) &rst ixpk= 983, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 233, 234, 235, &end # # 16 HID HN 15 VAL HN 3.50 (# 984:15 Preassigned 2.16, 2.22 A) &rst ixpk= 984, nxpk= 15, iat= 210, 227, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 VAL QG2 16 VAL HN 2.80 (# 986:15 Preassigned 2.23, 2.91 A) &rst ixpk= 986, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 237, 238, 239, &end # # 16 VAL HA 16 VAL HN 4.50 (# 987:15 Preassigned 2.96, 2.97 A) &rst ixpk= 987, nxpk= 15, iat= 229, 227, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 VAL QG1 16 VAL HN 3.50 (# 988:15 Preassigned 3.35, 4.09 A) &rst ixpk= 988, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 233, 234, 235, &end # # 48 VAL QG2 16 VAL HN 5.50 (# 989:15 Preassigned 5.84, 6.90 A) &rst ixpk= 989, nxpk= 15, iat= -1, 227, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 59 VAL QG1 9 GLY HN 7.00 (# 991:15 Unique 6.22, 6.55 A) &rst ixpk= 991, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 941, 942, 943, &end # # 59 VAL HN 9 GLY HN 3.50 (# 992:15 Preassigned 3.33, 3.38 A) &rst ixpk= 992, nxpk= 15, iat= 935, 108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:993 9 GLY HN 5.50 (# 993:15 Single Ambig) &rst ixpk= 993, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 951, 965, &end # # 60 ASN HD21 9 GLY HN 3.50 (# 994:15 Preassigned 3.52, 3.52 A) &rst ixpk= 994, nxpk= 15, iat= 960, 108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 ASN HA 9 GLY HN 4.50 (# 995:15 Preassigned 3.02, 3.10 A) &rst ixpk= 995, nxpk= 15, iat= 953, 108, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 ALA HA 8 GLY HN 2.80 (# 996:15 Preassigned 2.21, 2.23 A) &rst ixpk= 996, nxpk= 15, iat= 100, 108, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 9 GLY HA+ 9 GLY HN 3.50 (# 997:15 Preassigned 2.81, 2.84 A) &rst ixpk= 997, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 110, 111, &end # # 9 GLY HA- 9 GLY HN 3.50 (# 998:15 Preassigned 2.81, 2.84 A) &rst ixpk= 998, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43, igr1= 110, 111, &end # # 0 AMB 15-3:999 9 GLY HN 5.50 (# 999:15 Single Ambig) &rst ixpk= 999, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 507, 508, 509, 939, &end # # 9 ALA QB 8 GLY HN 3.50 (# 1000:15 Preassigned 3.26, 3.94 A) &rst ixpk= 1000, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, igr1= 102, 103, 104, &end # # 5 ILE QG2 9 GLY HN 5.50 (# 1001:15 Preassigned 4.80, 5.50 A) &rst ixpk= 1001, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 59 VAL QG2 9 GLY HN 4.50 (# 1002:15 Preassigned 3.10, 4.24 A) &rst ixpk= 1002, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 945, 946, 947, &end # # 0 AMB 15-3:1003 9 GLY HN 4.50 (# 1003:15 Single Ambig) &rst ixpk= 1003, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 15-3:1004 9 GLY HN 5.50 (# 1004:15 Single Ambig) &rst ixpk= 1004, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 925, 929, 81, &end # # 58 PHE HD 9 GLY HN 5.50 (# 1005:15 Preassigned 4.66, 5.66 A) &rst ixpk= 1005, nxpk= 15, iat= -1, 108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 923, 931, &end # # 0 AMB 15-3:1006 49 LYS HN 5.50 (# 1006:15 Single Ambig) &rst ixpk= 1006, nxpk= 15, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1058,1038,1039, 789, &end # # 67 GLU HB2 49 LYS HN 5.50 (# 1007:15 Preassigned 5.50, 5.74 A) &rst ixpk= 1007, nxpk= 15, iat=1057, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 VAL HB 48 LYS HN 5.50 (# 1008:15 Preassigned 4.03, 4.28 A) &rst ixpk= 1008, nxpk= 15, iat= 750, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 19 GLY HN 49 LYS HN 5.50 (# 1009:15 Preassigned 4.56, 4.79 A) &rst ixpk= 1009, nxpk= 15, iat= 275, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 VAL HN 48 LYS HN 5.50 (# 1010:15 Preassigned 4.47, 4.54 A) &rst ixpk= 1010, nxpk= 15, iat= 746, 762, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HB3 12 TRP HN 5.50 (# 1011:15 Preassigned 3.26, 3.41 A) &rst ixpk= 1011, nxpk= 15, iat= 475, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1012 12 TRP HN 5.50 (# 1012:15 Single Ambig) &rst ixpk= 1012, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 120, 559, &end # # 55 GLU HG- 12 TRP HN 7.00 (# 1013:15 Preassigned 6.33, 7.42 A) &rst ixpk= 1013, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 888, 889, &end # # 10 ASN HB2 12 TRP HN 5.50 (# 1014:15 Preassigned 3.94, 4.13 A) &rst ixpk= 1014, nxpk= 15, iat= 119, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1015 12 TRP HN 5.50 (# 1015:15 Single Ambig) &rst ixpk= 1015, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 174, 582, &end # # 0 AMB 15-3:1016 12 TRP HN 5.50 (# 1016:15 Single Ambig) &rst ixpk= 1016, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 117, 472, &end # # 12 TRP HD1 12 TRP HN 5.50 (# 1017:15 Preassigned 4.90, 4.96 A) &rst ixpk= 1017, nxpk= 15, iat= 156, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HN 12 TRP HN 5.50 (# 1021:15 Preassigned 4.40, 5.09 A) &rst ixpk= 1021, nxpk= 15, iat= 451, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 LEU HN 11 TRP HN 5.50 (# 1022:15 Preassigned 3.61, 3.75 A) &rst ixpk= 1022, nxpk= 15, iat= 129, 148, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1023 31 LEU HN 5.50 (# 1023:15 Single Ambig) &rst ixpk= 1023, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 8.98, r4= 9.48, igr1= 458, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 138, 139, 140, 142, 143, 144, &end # # 40 ILE QD1 31 LEU HN 5.50 (# 1024:15 Preassigned 3.21, 4.28 A) &rst ixpk= 1024, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 641, 642, 643, &end # # 38 ILE HG1- 31 LEU HN 5.50 (# 1026:15 Preassigned 4.81, 5.52 A) &rst ixpk= 1026, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 605, 606, &end # # 40 ILE HG1- 31 LEU HN 5.50 (# 1027:15 Preassigned 2.74, 3.52 A) &rst ixpk= 1027, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 638, 639, &end # # 39 PRO HG+ 31 LEU HN 7.00 (# 1029:15 Unique 6.45, 6.80 A) &rst ixpk= 1029, nxpk= 15, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 618, 619, &end # # 31 ILE HN 30 LEU HN 5.50 (# 1030:15 Preassigned 4.21, 4.27 A) &rst ixpk= 1030, nxpk= 15, iat= 432, 451, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HD- 12 TRP HE1 5.50 (# 1031:15 Preassigned 2.68, 4.31 A) &rst ixpk= 1031, nxpk= 15, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 183, &end # # 35 BTL H73 12 TRP HE1 7.00 (# 1032:15 Preassigned 6.09, 6.65 A) &rst ixpk= 1032, nxpk= 15, iat= 543, 158, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 30 ILE HB 12 TRP HE1 7.00 (# 1033:15 Preassigned 5.78, 5.93 A) &rst ixpk= 1033, nxpk= 15, iat= 436, 158, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 35 BTL H5 12 TRP HE1 7.00 (# 1034:15 Preassigned 5.75, 5.88 A) &rst ixpk= 1034, nxpk= 15, iat= 551, 158, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 12 TRP HB2 12 TRP HE1 5.50 (# 1035:15 Preassigned 5.15, 5.16 A) &rst ixpk= 1035, nxpk= 15, iat= 152, 158, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 LYS HA 12 TRP HE1 7.00 (# 1037:15 Preassigned 5.88, 6.15 A) &rst ixpk= 1037, nxpk= 15, iat= 174, 158, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 12 TRP HA 12 TRP HE1 5.50 (# 1038:15 Preassigned 5.05, 5.22 A) &rst ixpk= 1038, nxpk= 15, iat= 150, 158, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HN2 12 TRP HE1 5.50 (# 1039:15 Preassigned 4.09, 4.57 A) &rst ixpk= 1039, nxpk= 15, iat= 557, 158, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HN3 12 TRP HE1 5.50 (# 1040:15 Preassigned 5.43, 5.52 A) &rst ixpk= 1040, nxpk= 15, iat= 553, 158, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HG+ 35 BTL HZ1 4.50 (# 1042:15 Preassigned 2.25, 3.10 A) &rst ixpk= 1042, nxpk= 15, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 520, 521, &end # # 35 BTL HB3 35 BTL HZ1 5.50 (# 1043:15 Preassigned 3.93, 4.72 A) &rst ixpk= 1043, nxpk= 15, iat= 518, 529, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HA 35 BTL HZ1 5.50 (# 1045:15 Preassigned 3.76, 4.85 A) &rst ixpk= 1045, nxpk= 15, iat= 515, 529, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL QG2 27 GLU HN 5.50 (# 1047:15 Preassigned 5.89, 6.88 A) &rst ixpk= 1047, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 416, 417, 418, &end # # 28 VAL QG1 27 GLU HN 5.50 (# 1048:15 Preassigned 4.88, 5.77 A) &rst ixpk= 1048, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 412, 413, 414, &end # # 42 ALA QB 27 GLU HN 7.00 (# 1049:15 Preassigned 6.01, 6.70 A) &rst ixpk= 1049, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 667, 668, 669, &end # # 23 GLU HB3 27 GLU HN 7.00 (# 1050:15 Preassigned 6.80, 7.12 A) &rst ixpk= 1050, nxpk= 15, iat= 335, 391, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 39 PRO HB+ 27 GLU HN 7.00 (# 1052:15 Preassigned 6.25, 6.89 A) &rst ixpk= 1052, nxpk= 15, iat= -1, 391, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 621, 622, &end # # 28 VAL HA 27 GLU HN 5.50 (# 1054:15 Preassigned 5.40, 5.51 A) &rst ixpk= 1054, nxpk= 15, iat= 408, 391, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HD2 27 GLU HN 7.00 (# 1055:15 Preassigned 6.77, 6.89 A) &rst ixpk= 1055, nxpk= 15, iat= 223, 391, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 32 GLU HB2 34 MET HN 7.00 (# 1056:15 Unique 5.47, 5.54 A) &rst ixpk= 1056, nxpk= 15, iat= 474, 496, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 32 GLU HG- 34 MET HN 5.50 (# 1057:15 Preassigned 3.17, 3.92 A) &rst ixpk= 1057, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 477, 478, &end # # 52 LYS QD 51 VAL HN 5.50 (# 1058:15 Preassigned 4.11, 5.43 A) &rst ixpk= 1058, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 825, 826, &end # # 34 MET QE 34 MET HN 5.50 (# 1059:15 Preassigned 3.59, 4.54 A) &rst ixpk= 1059, nxpk= 15, iat= -1, 496, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 507, 508, 509, &end # # 51 GLU HG+ 50 VAL HN 4.50 (# 1060:15 Preassigned 2.13, 2.87 A) &rst ixpk= 1060, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 791, 792, &end # # 36 MET HN 34 MET HN 5.50 (# 1062:15 Preassigned 3.94, 3.98 A) &rst ixpk= 1062, nxpk= 15, iat= 563, 496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 SER HN 33 MET HN 5.50 (# 1063:15 Preassigned 3.36, 3.41 A) &rst ixpk= 1063, nxpk= 15, iat= 485, 496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1064 51 VAL HN 5.50 (# 1064:15 Single Ambig) &rst ixpk= 1064, nxpk= 15, iat= -1, 799, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 265,1053, &end # # 22 ILE HG1+ 42 ALA HN 7.00 (# 1067:15 Preassigned 6.11, 6.86 A) &rst ixpk= 1067, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 321, 322, &end # # 26 GLN HB3 42 ALA HN 5.50 (# 1069:15 Preassigned 3.49, 3.57 A) &rst ixpk= 1069, nxpk= 15, iat= 379, 663, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1070 42 ALA HN 5.50 (# 1070:15 Single Ambig) &rst ixpk= 1070, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 378, 410, &end # # 25 GLY HA- 42 ALA HN 5.50 (# 1072:15 Preassigned 4.05, 4.81 A) &rst ixpk= 1072, nxpk= 15, iat= -1, 663, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 369, 370, &end # # 73 GLN QG 73 GLN HN 5.50 (# 1080:15 Preassigned 2.37, 3.54 A) &rst ixpk= 1080, nxpk= 15, iat= -1,1137, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1144,1145, &end # # 39 PRO HD- 38 ILE HN 5.50 (# 1081:15 Preassigned 4.25, 4.55 A) &rst ixpk= 1081, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 615, 616, &end # # 39 PRO HD+ 38 ILE HN 5.50 (# 1082:15 Preassigned 4.25, 4.55 A) &rst ixpk= 1082, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 615, 616, &end # # 38 ILE HA 38 ILE HN 3.50 (# 1083:15 Preassigned 2.95, 2.96 A) &rst ixpk= 1083, nxpk= 15, iat= 597, 595, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 0 AMB 15-3:1084 68 LEU HN 5.50 (# 1084:15 Single Ambig) &rst ixpk= 1084, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1=1077,1078,1079, 752, 753, 754, &end # # 0 AMB 15-3:1085 0 AMB 15-1:1085 5.50 (# 1085:15 Double Ambig) &rst ixpk= 1085, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.80, r4=10.30, igr1=1081,1082,1083, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 458, igr2=1068, 595, &end # # 52 LYS HG+ 68 LEU HN 7.00 (# 1086:15 Preassigned 6.57, 7.29 A) &rst ixpk= 1086, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 822, 823, &end # # 68 GLU HG+ 67 LEU HN 5.50 (# 1087:15 Preassigned 2.48, 3.12 A) &rst ixpk= 1087, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1060,1061, &end # # 0 AMB 15-3:1088 38 ILE HN 5.50 (# 1088:15 Single Ambig) &rst ixpk= 1088, nxpk= 15, iat= -1, 595, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 567, 618, 619, &end # # 69 SER QB 68 LEU HN 7.00 (# 1089:15 Preassigned 6.42, 6.92 A) &rst ixpk= 1089, nxpk= 15, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1091,1092, &end # # 68 GLU HN 67 LEU HN 5.50 (# 1091:15 Preassigned 4.27, 4.32 A) &rst ixpk= 1091, nxpk= 15, iat=1053,1068, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 SER HN 68 LEU HN 5.50 (# 1092:15 Preassigned 4.39, 4.45 A) &rst ixpk= 1092, nxpk= 15, iat=1087,1068, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1093 6 GLN HN 5.50 (# 1093:15 Single Ambig) &rst ixpk= 1093, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 6 ILE HG1+ 5 GLN HN 5.50 (# 1094:15 Preassigned 4.31, 5.00 A) &rst ixpk= 1094, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 55, 56, &end # # 18 ALA QB 48 VAL HN 7.00 (# 1095:15 Preassigned 6.80, 7.46 A) &rst ixpk= 1095, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 269, 270, 271, &end # # 0 AMB 15-3:1096 6 GLN HN 5.50 (# 1096:15 Single Ambig) &rst ixpk= 1096, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 638, 639, 55, 56, &end # # 40 ILE HG1- 6 GLN HN 5.50 (# 1097:15 Preassigned 3.93, 5.85 A) &rst ixpk= 1097, nxpk= 15, iat= -1, 64, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 638, 639, &end # # 21 GLN QB 48 VAL HN 7.00 (# 1098:15 Preassigned 4.83, 5.91 A) &rst ixpk= 1098, nxpk= 15, iat= -1, 746, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 298, 299, &end # # 20 ASP HB2 48 VAL HN 5.50 (# 1100:15 Preassigned 5.16, 5.31 A) &rst ixpk= 1100, nxpk= 15, iat= 286, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET HA 6 GLN HN 5.50 (# 1103:15 Preassigned 4.72, 4.81 A) &rst ixpk= 1103, nxpk= 15, iat= 83, 64, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ALA HA 6 GLN HN 7.00 (# 1104:15 Preassigned 6.77, 6.86 A) &rst ixpk= 1104, nxpk= 15, iat= 100, 64, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 60 ASN HA 6 GLN HN 7.00 (# 1105:15 Preassigned 6.11, 6.21 A) &rst ixpk= 1105, nxpk= 15, iat= 953, 64, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 68 LEU HA 48 VAL HN 5.50 (# 1108:15 Preassigned 4.70, 4.80 A) &rst ixpk= 1108, nxpk= 15, iat=1070, 746, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU QD- 65 LEU HN 4.50 (# 1111:15 Preassigned 4.85, 5.48 A) &rst ixpk= 1111, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1=1024,1025,1026,1028,1029,1030, &end # # 53 LYS HB3 11 LEU HN 7.00 (# 1112:15 Unique 5.19, 5.44 A) &rst ixpk= 1112, nxpk= 15, iat= 842, 129, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 66 LEU HB+ 65 LEU HN 5.50 (# 1113:15 Unique 4.25, 4.92 A) &rst ixpk= 1113, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1038,1039, &end # # 53 LYS HG+ 65 LEU HN 5.50 (# 1114:15 Preassigned 4.86, 5.29 A) &rst ixpk= 1114, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 844, 845, &end # # 0 AMB 15-3:1117 11 LEU HN 5.50 (# 1117:15 Single Ambig) &rst ixpk= 1117, nxpk= 15, iat= -1, 129, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 152, 919, &end # # 0 AMB 15-3:1118 65 LEU HN 5.50 (# 1118:15 Single Ambig) &rst ixpk= 1118, nxpk= 15, iat= -1,1015, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 39, 38, &end # # 55 GLU HA 11 LEU HN 5.50 (# 1119:15 Preassigned 4.87, 5.46 A) &rst ixpk= 1119, nxpk= 15, iat= 883, 129, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HN 65 LEU HN 7.00 (# 1121:15 Preassigned 5.88, 6.08 A) &rst ixpk= 1121, nxpk= 15, iat=1053,1015, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 59 VAL QG2 32 GLU HN 5.50 (# 1122:15 Unique 5.42, 5.65 A) &rst ixpk= 1122, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 40 ILE HG1- 32 GLU HN 7.00 (# 1123:15 Preassigned 6.48, 6.84 A) &rst ixpk= 1123, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 638, 639, &end # # 30 ILE QG2 32 GLU HN 5.50 (# 1124:15 Preassigned 4.22, 5.40 A) &rst ixpk= 1124, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 32 GLU HG- 32 GLU HN 5.50 (# 1125:15 Preassigned 4.41, 4.59 A) &rst ixpk= 1125, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 477, 478, &end # # 0 AMB 15-3:1129 32 GLU HN 5.50 (# 1129:15 Single Ambig) &rst ixpk= 1129, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 120, 559, 545, &end # # 12 TRP HB3 32 GLU HN 5.50 (# 1130:15 Preassigned 3.10, 3.26 A) &rst ixpk= 1130, nxpk= 15, iat= 153, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HB2 32 GLU HN 5.50 (# 1131:15 Preassigned 5.51, 5.53 A) &rst ixpk= 1131, nxpk= 15, iat= 489, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 9 GLY HA- 32 GLU HN 5.50 (# 1132:15 Preassigned 4.48, 5.00 A) &rst ixpk= 1132, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 9 GLY HA+ 32 GLU HN 5.50 (# 1133:15 Preassigned 4.48, 5.00 A) &rst ixpk= 1133, nxpk= 15, iat= -1, 470, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 12 TRP HA 32 GLU HN 5.50 (# 1135:15 Preassigned 4.19, 4.37 A) &rst ixpk= 1135, nxpk= 15, iat= 150, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HN 32 GLU HN 5.50 (# 1136:15 Preassigned 4.29, 4.32 A) &rst ixpk= 1136, nxpk= 15, iat= 485, 470, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1137 4 SER HN 7.00 (# 1137:15 Single Ambig) &rst ixpk= 1137, nxpk= 15, iat= -1, 34, r1= 1.30, r2= 1.80, r3=10.10, r4=10.60, igr1=1024,1025,1026,1028,1029,1030, 634, 635, 636, &end # # 64 VAL QG1 4 SER HN 7.00 (# 1138:15 Preassigned 6.25, 7.42 A) &rst ixpk= 1138, nxpk= 15, iat= -1, 34, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1005,1006,1007, &end # # 65 LEU HB2 4 SER HN 5.50 (# 1139:15 Preassigned 4.32, 4.90 A) &rst ixpk= 1139, nxpk= 15, iat=1019, 34, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 4 VAL HB 3 SER HN 5.50 (# 1140:15 Preassigned 3.55, 3.72 A) &rst ixpk= 1140, nxpk= 15, iat= 22, 34, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 VAL HA 4 SER HN 5.50 (# 1141:15 Preassigned 5.02, 5.13 A) &rst ixpk= 1141, nxpk= 15, iat=1001, 34, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 42 ALA HA 4 SER HN 7.00 (# 1142:15 Preassigned 6.49, 6.90 A) &rst ixpk= 1142, nxpk= 15, iat= 665, 34, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 6 GLN HN 4 SER HN 7.00 (# 1144:15 Preassigned 6.63, 6.72 A) &rst ixpk= 1144, nxpk= 15, iat= 64, 34, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 48 VAL QG1 52 LYS HN 5.50 (# 1145:15 Preassigned 5.82, 6.45 A) &rst ixpk= 1145, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 752, 753, 754, &end # # 64 VAL QG2 52 LYS HN 7.00 (# 1147:15 Preassigned 5.22, 6.07 A) &rst ixpk= 1147, nxpk= 15, iat= -1, 815, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1009,1010,1011, &end # # 52 VAL HB 51 LYS HN 5.50 (# 1149:15 Preassigned 4.06, 4.18 A) &rst ixpk= 1149, nxpk= 15, iat= 803, 815, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 LEU HN 52 LYS HN 5.50 (# 1150:15 Preassigned 4.22, 4.32 A) &rst ixpk= 1150, nxpk= 15, iat=1034, 815, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 31 LEU HG 40 ILE HN 5.50 (# 1151:15 Preassigned 5.41, 5.52 A) &rst ixpk= 1151, nxpk= 15, iat= 458, 628, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE QG2 40 ILE HN 5.50 (# 1153:15 Preassigned 5.39, 6.53 A) &rst ixpk= 1153, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 601, 602, 603, &end # # 0 AMB 15-3:1154 40 ILE HN 4.50 (# 1154:15 Single Ambig) &rst ixpk= 1154, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38, igr1= 442, 443, 426, 427, 428, &end # # 40 PRO HD- 39 ILE HN 5.50 (# 1155:15 Preassigned 5.58, 5.60 A) &rst ixpk= 1155, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 615, 616, &end # # 0 AMB 15-3:1156 40 ILE HN 5.50 (# 1156:15 Single Ambig) &rst ixpk= 1156, nxpk= 15, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 424, 615, 616, &end # # 15 HID HD2 40 ILE HN 5.50 (# 1157:15 Preassigned 5.21, 5.31 A) &rst ixpk= 1157, nxpk= 15, iat= 223, 628, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 LYS HG+ 13 VAL HN 5.50 (# 1159:15 Preassigned 3.67, 4.37 A) &rst ixpk= 1159, nxpk= 15, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 179, 180, &end # # 12 TRP HB3 14 VAL HN 7.00 (# 1161:15 Preassigned 6.66, 6.85 A) &rst ixpk= 1161, nxpk= 15, iat= 153, 194, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 55 GLU HA 14 VAL HN 5.50 (# 1162:15 Preassigned 3.94, 4.10 A) &rst ixpk= 1162, nxpk= 15, iat= 883, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HA 14 VAL HN 5.50 (# 1167:15 Preassigned 4.56, 4.60 A) &rst ixpk= 1167, nxpk= 15, iat= 212, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL HN 14 VAL HN 5.50 (# 1168:15 Preassigned 5.37, 5.42 A) &rst ixpk= 1168, nxpk= 15, iat= 227, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HE1 14 VAL HN 5.50 (# 1169:15 Preassigned 4.32, 4.48 A) &rst ixpk= 1169, nxpk= 15, iat= 220, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 LYS HN 13 VAL HN 5.50 (# 1170:15 Preassigned 4.35, 4.36 A) &rst ixpk= 1170, nxpk= 15, iat= 172, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HN 14 VAL HN 5.50 (# 1171:15 Preassigned 4.20, 4.22 A) &rst ixpk= 1171, nxpk= 15, iat= 210, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HN 14 VAL HN 5.50 (# 1172:15 Preassigned 4.39, 4.54 A) &rst ixpk= 1172, nxpk= 15, iat= 881, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HE1 15 HID HN 7.00 (# 1173:15 Preassigned 5.99, 6.04 A) &rst ixpk= 1173, nxpk= 15, iat= 220, 210, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 55 GLU HN 15 HID HN 7.00 (# 1174:15 Preassigned 7.03, 7.06 A) &rst ixpk= 1174, nxpk= 15, iat= 881, 210, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 17 LYS HN 15 HID HN 7.00 (# 1175:15 Unique 6.47, 6.52 A) &rst ixpk= 1175, nxpk= 15, iat= 243, 210, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 30 ILE HN 15 HID HN 5.50 (# 1176:15 Preassigned 5.50, 5.53 A) &rst ixpk= 1176, nxpk= 15, iat= 432, 210, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LEU HB3 5 ILE HN 5.50 (# 1178:15 Preassigned 4.04, 4.26 A) &rst ixpk= 1178, nxpk= 15, iat=1020, 45, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HB2 5 ILE HN 7.00 (# 1179:15 Preassigned 6.96, 7.03 A) &rst ixpk= 1179, nxpk= 15, iat= 819, 45, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 63 ASP HB3 5 ILE HN 5.50 (# 1180:15 Preassigned 3.85, 3.92 A) &rst ixpk= 1180, nxpk= 15, iat= 992, 45, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 GLU HA 5 ILE HN 7.00 (# 1181:15 Preassigned 5.39, 5.50 A) &rst ixpk= 1181, nxpk= 15, iat= 967, 45, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 6 GLN HA 5 ILE HN 5.50 (# 1182:15 Preassigned 5.40, 5.45 A) &rst ixpk= 1182, nxpk= 15, iat= 66, 45, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1183 5 ILE HN 7.00 (# 1183:15 Single Ambig) &rst ixpk= 1183, nxpk= 15, iat= -1, 45, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 989, 20, &end # # 6 GLN HN 5 ILE HN 5.50 (# 1184:15 Preassigned 4.57, 4.60 A) &rst ixpk= 1184, nxpk= 15, iat= 64, 45, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HG- 43 ASP HN 5.50 (# 1187:15 Preassigned 3.95, 5.32 A) &rst ixpk= 1187, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 692, 693, &end # # 66 LEU HB+ 43 ASP HN 7.00 (# 1188:15 Preassigned 5.86, 6.51 A) &rst ixpk= 1188, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1038,1039, &end # # 24 LYS HA 43 ASP HN 5.50 (# 1189:15 Preassigned 4.91, 5.10 A) &rst ixpk= 1189, nxpk= 15, iat= 347, 673, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HN 43 ASP HN 7.00 (# 1192:15 Preassigned 7.04, 7.06 A) &rst ixpk= 1192, nxpk= 15, iat= 406, 673, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 59 PHE HE 58 VAL HN 5.50 (# 1194:15 Preassigned 4.30, 4.69 A) &rst ixpk= 1194, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 925, 929, &end # # 41 VAL HB 23 GLU HN 7.00 (# 1195:15 Preassigned 6.67, 6.99 A) &rst ixpk= 1195, nxpk= 15, iat= 651, 330, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:1196 0 AMB 15-1:1196 4.50 (# 1196:15 Double Ambig) &rst ixpk= 1196, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.99, r4= 7.49, igr1= 133, 866, 867, 844, 845, 844, 845, igr2= 935, 915, &end # # 53 LYS HB3 0 AMB 15-1:1197 5.50 (# 1197:15 Single Ambig) &rst ixpk= 1197, nxpk= 15, iat= 842, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 915, 935, &end # # 60 ASN HB+ 63 ASP HN 5.50 (# 1198:15 Preassigned 4.05, 4.55 A) &rst ixpk= 1198, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 955, 956, &end # # 54 LYS QE 57 ASP HN 5.50 (# 1199:15 Preassigned 4.59, 5.65 A) &rst ixpk= 1199, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 872, 873, &end # # 58 PHE HB2 57 ASP HN 7.00 (# 1200:15 Unique 6.63, 6.76 A) &rst ixpk= 1200, nxpk= 15, iat= 919, 903, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 9 GLY HA- 59 VAL HN 5.50 (# 1201:15 Preassigned 4.79, 4.87 A) &rst ixpk= 1201, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 110, 111, &end # # 54 LYS HN 57 ASP HN 4.50 (# 1202:15 Preassigned 3.47, 3.56 A) &rst ixpk= 1202, nxpk= 15, iat= 859, 903, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 11 LEU HN 57 ASP HN 4.50 (# 1203:15 Preassigned 3.49, 3.63 A) &rst ixpk= 1203, nxpk= 15, iat= 129, 903, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 61 GLU HB2 63 ASP HN 7.00 (# 1205:15 Preassigned 5.66, 5.68 A) &rst ixpk= 1205, nxpk= 15, iat= 969, 987, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 5 ILE HG1+ 63 ASP HN 5.50 (# 1206:15 Preassigned 4.32, 5.03 A) &rst ixpk= 1206, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 55, 56, &end # # 5 ILE HG1- 63 ASP HN 5.50 (# 1208:15 Preassigned 4.32, 5.03 A) &rst ixpk= 1208, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 55, 56, &end # # 6 GLN HB3 63 ASP HN 7.00 (# 1210:15 Preassigned 6.95, 7.01 A) &rst ixpk= 1210, nxpk= 15, iat= 69, 987, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 61 GLU HG+ 63 ASP HN 5.50 (# 1211:15 Preassigned 5.22, 5.55 A) &rst ixpk= 1211, nxpk= 15, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 972, 973, &end # # 40 ILE HG1- 29 ALA HN 5.50 (# 1214:15 Preassigned 4.50, 4.90 A) &rst ixpk= 1214, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 638, 639, &end # # 14 VAL QG1 29 ALA HN 5.50 (# 1215:15 Preassigned 5.68, 6.82 A) &rst ixpk= 1215, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 200, 201, 202, &end # # 0 AMB 15-3:1217 29 ALA HN 7.00 (# 1217:15 Single Ambig) &rst ixpk= 1217, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 621, 622, 651, &end # # 24 GLU HB2 23 LYS HN 4.50 (# 1218:15 Preassigned 4.18, 4.28 A) &rst ixpk= 1218, nxpk= 15, iat= 334, 345, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 GLU HG+ 23 LYS HN 5.50 (# 1220:15 Preassigned 2.63, 3.03 A) &rst ixpk= 1220, nxpk= 15, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 337, 338, &end # # 39 PRO HB+ 29 ALA HN 7.00 (# 1221:15 Preassigned 5.39, 5.97 A) &rst ixpk= 1221, nxpk= 15, iat= -1, 422, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 621, 622, &end # # 29 VAL HB 28 ALA HN 4.50 (# 1222:15 Preassigned 4.05, 4.08 A) &rst ixpk= 1222, nxpk= 15, iat= 410, 422, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 HID HB2 29 ALA HN 5.50 (# 1223:15 Preassigned 4.37, 4.48 A) &rst ixpk= 1223, nxpk= 15, iat= 214, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HA 29 ALA HN 5.50 (# 1227:15 Preassigned 4.76, 4.80 A) &rst ixpk= 1227, nxpk= 15, iat= 630, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HA 29 ALA HN 5.50 (# 1228:15 Preassigned 4.63, 4.65 A) &rst ixpk= 1228, nxpk= 15, iat= 434, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL HN 29 ALA HN 7.00 (# 1230:15 Unique 6.62, 6.65 A) &rst ixpk= 1230, nxpk= 15, iat= 227, 422, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 13 LYS HN 29 ALA HN 7.00 (# 1236:15 Preassigned 6.91, 6.93 A) &rst ixpk= 1236, nxpk= 15, iat= 172, 422, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 29 VAL HN 28 ALA HN 2.80 (# 1238:15 Preassigned 1.89, 1.95 A) &rst ixpk= 1238, nxpk= 15, iat= 406, 422, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 68 LEU QD2 22 ILE HN 5.50 (# 1239:15 Preassigned 4.99, 6.15 A) &rst ixpk= 1239, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 0 AMB 15-3:1240 22 ILE HN 4.50 (# 1240:15 Single Ambig) &rst ixpk= 1240, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, igr1= 324, 325, 326,1077,1078,1079, &end # # 0 AMB 15-3:1241 22 ILE HN 5.50 (# 1241:15 Single Ambig) &rst ixpk= 1241, nxpk= 15, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 722, 723, 714, &end # # 47 ILE HG1+ 20 ASP HN 7.00 (# 1245:15 Unique 5.37, 7.36 A) &rst ixpk= 1245, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 737, 738, &end # # 5 ILE HG1- 64 VAL HN 7.00 (# 1247:15 Preassigned 4.73, 5.59 A) &rst ixpk= 1247, nxpk= 15, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 55, 56, &end # # 52 LYS HB2 64 VAL HN 5.50 (# 1248:15 Preassigned 5.13, 5.25 A) &rst ixpk= 1248, nxpk= 15, iat= 819, 999, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 17 LYS HG+ 20 ASP HN 5.50 (# 1249:15 Preassigned 3.27, 5.41 A) &rst ixpk= 1249, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 250, 251, &end # # 0 AMB 15-3:1250 20 ASP HN 7.00 (# 1250:15 Single Ambig) &rst ixpk= 1250, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 253, 254, 731, &end # # 17 LYS QB 20 ASP HN 5.50 (# 1251:15 Preassigned 3.72, 4.78 A) &rst ixpk= 1251, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 247, 248, &end # # 21 GLN QB 20 ASP HN 7.00 (# 1252:15 Preassigned 6.11, 6.71 A) &rst ixpk= 1252, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 298, 299, &end # # 51 VAL HB 18 ALA HN 5.50 (# 1253:15 Preassigned 4.58, 4.85 A) &rst ixpk= 1253, nxpk= 15, iat= 803, 265, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1254 18 ALA HN 5.50 (# 1254:15 Single Ambig) &rst ixpk= 1254, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 750, 231, &end # # 18 LYS QE 17 ALA HN 5.50 (# 1255:15 Preassigned 4.15, 5.49 A) &rst ixpk= 1255, nxpk= 15, iat= -1, 265, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 256, 257, &end # # 17 LYS QE 20 ASP HN 5.50 (# 1256:15 Preassigned 4.60, 5.84 A) &rst ixpk= 1256, nxpk= 15, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 256, 257, &end # # 51 VAL HN 18 ALA HN 5.50 (# 1263:15 Preassigned 4.28, 4.65 A) &rst ixpk= 1263, nxpk= 15, iat= 799, 265, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1265 33 SER HN 5.50 (# 1265:15 Single Ambig) &rst ixpk= 1265, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 8.43, r4= 8.93, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, 458, &end # # 30 ILE QG2 33 SER HN 7.00 (# 1266:15 Preassigned 6.39, 7.32 A) &rst ixpk= 1266, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 438, 439, 440, &end # # 31 LEU HB3 33 SER HN 5.50 (# 1267:15 Preassigned 4.08, 4.23 A) &rst ixpk= 1267, nxpk= 15, iat= 456, 485, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1268 33 SER HN 7.00 (# 1268:15 Single Ambig) &rst ixpk= 1268, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 584, 585, 599, &end # # 0 AMB 15-3:1269 33 SER HN 5.50 (# 1269:15 Single Ambig) &rst ixpk= 1269, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 545, 570, 571, 559, 503, 504, &end # # 0 AMB 15-3:1270 33 SER HN 5.50 (# 1270:15 Single Ambig) &rst ixpk= 1270, nxpk= 15, iat= -1, 485, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 110, 111, 498, &end # # 38 ILE HN 33 SER HN 5.50 (# 1271:15 Preassigned 4.70, 4.97 A) &rst ixpk= 1271, nxpk= 15, iat= 595, 485, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 MET HN 33 SER HN 5.50 (# 1272:15 Preassigned 3.36, 3.41 A) &rst ixpk= 1272, nxpk= 15, iat= 496, 485, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL H63 37 GLU HN 5.50 (# 1273:15 Preassigned 4.14, 5.11 A) &rst ixpk= 1273, nxpk= 15, iat= 549, 580, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1274 37 GLU HN 7.00 (# 1274:15 Single Ambig) &rst ixpk= 1274, nxpk= 15, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 559, 545, &end # # 39 PRO HD+ 37 GLU HN 7.00 (# 1276:15 Preassigned 6.38, 6.79 A) &rst ixpk= 1276, nxpk= 15, iat= -1, 580, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 615, 616, &end # # 37 MET HN 36 GLU HN 5.50 (# 1277:15 Preassigned 4.41, 4.49 A) &rst ixpk= 1277, nxpk= 15, iat= 563, 580, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE HN 37 GLU HN 5.50 (# 1279:15 Preassigned 4.29, 4.41 A) &rst ixpk= 1279, nxpk= 15, iat= 595, 580, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HG+ 67 GLU HN 5.50 (# 1280:15 Preassigned 2.86, 4.20 A) &rst ixpk= 1280, nxpk= 15, iat= -1,1053, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 0 AMB 15-3:1282 0 AMB 15-1:1282 5.50 (# 1282:15 Double Ambig) &rst ixpk= 1282, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1=1075,1022, igr2=1053, 727, &end # # 0 AMB 15-3:1283 67 GLU HN 5.50 (# 1283:15 Single Ambig) &rst ixpk= 1283, nxpk= 15, iat= -1,1053, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 788, 791, 792, &end # # 0 AMB 15-3:1284 0 AMB 15-1:1284 5.50 (# 1284:15 Double Ambig) &rst ixpk= 1284, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1=1060,1061, 301, 302, igr2=1053, 727, &end # # 48 VAL HA 0 AMB 15-1:1286 5.50 (# 1286:15 Single Ambig) &rst ixpk= 1286, nxpk= 15, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2=1053, 727, &end # # 49 LYS HN 67 GLU HN 5.50 (# 1289:15 Preassigned 3.76, 4.02 A) &rst ixpk= 1289, nxpk= 15, iat= 762,1053, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1290 0 AMB 15-1:1290 5.50 (# 1290:15 Double Ambig) &rst ixpk= 1290, nxpk= 15, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 756, 757, 758, 28, 29, 30, igr2=1053, 727, &end # # 67 LEU HN 66 GLU HN 5.50 (# 1291:15 Preassigned 4.35, 4.41 A) &rst ixpk= 1291, nxpk= 15, iat=1034,1053, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HA 67 GLU HN 5.50 (# 1293:15 Unique 4.78, 4.90 A) &rst ixpk= 1293, nxpk= 15, iat= 786,1053, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1294 8 ALA HN 5.50 (# 1294:15 Single Ambig) &rst ixpk= 1294, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82, igr1= 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 5 ILE QG2 8 ALA HN 5.50 (# 1295:15 Preassigned 5.36, 5.98 A) &rst ixpk= 1295, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 31 LEU HB3 8 ALA HN 7.00 (# 1297:15 Preassigned 6.81, 6.98 A) &rst ixpk= 1297, nxpk= 15, iat= 456, 98, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 8 MET QE 7 ALA HN 5.50 (# 1298:15 Preassigned 2.84, 3.79 A) &rst ixpk= 1298, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 92, 93, 94, &end # # 61 GLU HG+ 8 ALA HN 5.50 (# 1299:15 Preassigned 5.70, 6.32 A) &rst ixpk= 1299, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 972, 973, &end # # 61 GLU HA 8 ALA HN 5.50 (# 1300:15 Preassigned 5.05, 5.17 A) &rst ixpk= 1300, nxpk= 15, iat= 967, 98, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HA 8 ALA HN 7.00 (# 1302:15 Preassigned 6.60, 6.65 A) &rst ixpk= 1302, nxpk= 15, iat= 66, 98, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:1303 8 ALA HN 5.50 (# 1303:15 Single Ambig) &rst ixpk= 1303, nxpk= 15, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 953, 487, &end # # 11 LEU QD- 55 GLU HN 5.50 (# 1305:15 Preassigned 4.46, 6.87 A) &rst ixpk= 1305, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 13 LYS HG- 55 GLU HN 7.00 (# 1306:15 Unique 6.57, 7.25 A) &rst ixpk= 1306, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 179, 180, &end # # 14 VAL QG1 55 GLU HN 5.50 (# 1307:15 Preassigned 4.31, 5.11 A) &rst ixpk= 1307, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 200, 201, 202, &end # # 14 VAL HB 55 GLU HN 5.50 (# 1309:15 Preassigned 3.00, 3.09 A) &rst ixpk= 1309, nxpk= 15, iat= 198, 881, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 VAL HN 55 GLU HN 5.50 (# 1314:15 Preassigned 4.39, 4.54 A) &rst ixpk= 1314, nxpk= 15, iat= 194, 881, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ILE HG1- 28 VAL HN 5.50 (# 1315:15 Unique 5.67, 5.93 A) &rst ixpk= 1315, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 442, 443, &end # # 40 ILE HB 28 VAL HN 5.50 (# 1316:15 Preassigned 3.96, 4.05 A) &rst ixpk= 1316, nxpk= 15, iat= 632, 406, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1317 28 VAL HN 5.50 (# 1317:15 Single Ambig) &rst ixpk= 1317, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 426, 427, 428, 442, 443, &end # # 0 AMB 15-3:1318 28 VAL HN 5.50 (# 1318:15 Single Ambig) &rst ixpk= 1318, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 395, 381, 382, &end # # 28 VAL HB 28 VAL HN 5.50 (# 1319:15 Preassigned 3.68, 3.75 A) &rst ixpk= 1319, nxpk= 15, iat= 410, 406, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 GLU HG+ 27 VAL HN 5.50 (# 1320:15 Preassigned 3.13, 3.28 A) &rst ixpk= 1320, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 398, 399, &end # # 30 ILE HA 28 VAL HN 7.00 (# 1321:15 Preassigned 6.13, 6.20 A) &rst ixpk= 1321, nxpk= 15, iat= 434, 406, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 15 HID HD2 28 VAL HN 7.00 (# 1322:15 Preassigned 4.33, 4.46 A) &rst ixpk= 1322, nxpk= 15, iat= 223, 406, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 43 ASP HN 28 VAL HN 7.00 (# 1324:15 Preassigned 7.04, 7.06 A) &rst ixpk= 1324, nxpk= 15, iat= 673, 406, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 5 ILE QG2 61 GLU HN 5.50 (# 1326:15 Preassigned 4.25, 5.28 A) &rst ixpk= 1326, nxpk= 15, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 0 AMB 15-3:1327 55 GLU HN 5.50 (# 1327:15 Single Ambig) &rst ixpk= 1327, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 869, 870, 134, &end # # 61 GLU HB2 61 GLU HN 2.80 (# 1328:15 Preassigned 2.35, 2.43 A) &rst ixpk= 1328, nxpk= 15, iat= 969, 965, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end # # 61 GLU HG+ 61 GLU HN 4.50 (# 1330:15 Preassigned 4.34, 4.44 A) &rst ixpk= 1330, nxpk= 15, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 972, 973, &end # # 8 ALA HA 60 ASN HN 5.50 (# 1334:15 Preassigned 4.68, 4.71 A) &rst ixpk= 1334, nxpk= 15, iat= 100, 951, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ASN HD22 0 AMB 15-1:1337 5.50 (# 1337:15 Single Ambig) &rst ixpk= 1337, nxpk= 15, iat= 961, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr2= 951, 965, &end # # 9 GLY HN 61 GLU HN 5.50 (# 1338:15 Preassigned 5.18, 5.26 A) &rst ixpk= 1338, nxpk= 15, iat= 108, 965, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HN 55 GLU HN 7.00 (# 1339:15 Preassigned 7.03, 7.06 A) &rst ixpk= 1339, nxpk= 15, iat= 210, 881, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 0 AMB 15-3:1340 61 GLU HN 5.50 (# 1340:15 Single Ambig) &rst ixpk= 1340, nxpk= 15, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 960, 987, &end # # 5 ILE QG2 60 ASN HN 5.50 (# 1341:15 Preassigned 2.85, 4.09 A) &rst ixpk= 1341, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 51, 52, 53, &end # # 0 AMB 15-3:1342 60 ASN HN 7.00 (# 1342:15 Single Ambig) &rst ixpk= 1342, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 844, 845, 133, &end # # 63 ASP HB2 60 ASN HN 5.50 (# 1343:15 Preassigned 2.19, 2.34 A) &rst ixpk= 1343, nxpk= 15, iat= 991, 951, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 53 LYS QE 60 ASN HN 5.50 (# 1346:15 Preassigned 4.39, 5.28 A) &rst ixpk= 1346, nxpk= 15, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 11 LEU QD+ 54 LYS HN 5.50 (# 1347:15 Preassigned 2.70, 5.40 A) &rst ixpk= 1347, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 14 VAL QG2 54 LYS HN 5.50 (# 1348:15 Preassigned 3.70, 4.67 A) &rst ixpk= 1348, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 204, 205, 206, &end # # 0 AMB 15-3:1350 54 LYS HN 5.50 (# 1350:15 Single Ambig) &rst ixpk= 1350, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 844, 845, 200, 201, 202, 805, 806, 807, &end # # 0 AMB 15-3:1351 17 LYS HN 5.50 (# 1351:15 Single Ambig) &rst ixpk= 1351, nxpk= 15, iat= -1, 243, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 805, 806, 807, 200, 201, 202, &end # # 55 GLU HG- 54 LYS HN 7.00 (# 1352:15 Preassigned 6.30, 7.21 A) &rst ixpk= 1352, nxpk= 15, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 888, 889, &end # # 17 VAL HN 16 LYS HN 5.50 (# 1359:15 Preassigned 4.39, 4.43 A) &rst ixpk= 1359, nxpk= 15, iat= 227, 243, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HN 17 LYS HN 7.00 (# 1360:15 Preassigned 6.47, 6.52 A) &rst ixpk= 1360, nxpk= 15, iat= 210, 243, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 57 ASP HN 54 LYS HN 5.50 (# 1363:15 Preassigned 3.47, 3.56 A) &rst ixpk= 1363, nxpk= 15, iat= 903, 859, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 38 ILE QD1 36 MET HN 5.50 (# 1364:15 Preassigned 4.91, 6.69 A) &rst ixpk= 1364, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 608, 609, 610, &end # # 0 AMB 15-3:1365 36 MET HN 5.50 (# 1365:15 Single Ambig) &rst ixpk= 1365, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 520, 521, 605, 606, 540, &end # # 0 AMB 15-3:1366 36 MET HN 7.00 (# 1366:15 Single Ambig) &rst ixpk= 1366, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 9.15, r4= 9.65, igr1= 523, 524, 605, 606, 474, &end # # 0 AMB 15-3:1367 7 MET HN 5.50 (# 1367:15 Single Ambig) &rst ixpk= 1367, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 55, 56, 638, 639, &end # # 38 ILE QD1 7 MET HN 7.00 (# 1370:15 Unique 5.24, 6.34 A) &rst ixpk= 1370, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 608, 609, 610, &end # # 0 AMB 15-3:1371 36 MET HN 7.00 (# 1371:15 Single Ambig) &rst ixpk= 1371, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 549, 475, &end # # 61 GLU HG+ 7 MET HN 5.50 (# 1372:15 Preassigned 4.26, 5.08 A) &rst ixpk= 1372, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 972, 973, &end # # 7 GLN HG+ 6 MET HN 5.50 (# 1373:15 Preassigned 3.44, 4.15 A) &rst ixpk= 1373, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 72, &end # # 7 GLN HG- 6 MET HN 5.50 (# 1374:15 Preassigned 3.44, 4.15 A) &rst ixpk= 1374, nxpk= 15, iat= -1, 81, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 71, 72, &end # # 36 MET HG- 36 MET HN 5.50 (# 1375:15 Preassigned 2.49, 3.23 A) &rst ixpk= 1375, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 570, 571, &end # # 0 AMB 15-3:1376 36 MET HN 5.50 (# 1376:15 Single Ambig) &rst ixpk= 1376, nxpk= 15, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 498, 110, 111, &end # # 33 SER HB2 36 MET HN 5.50 (# 1377:15 Preassigned 3.52, 3.61 A) &rst ixpk= 1377, nxpk= 15, iat= 489, 563, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ALA HA 7 MET HN 5.50 (# 1379:15 Preassigned 4.79, 4.88 A) &rst ixpk= 1379, nxpk= 15, iat= 100, 81, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HA 36 MET HN 5.50 (# 1380:15 Preassigned 4.35, 4.39 A) &rst ixpk= 1380, nxpk= 15, iat= 487, 563, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HA 36 MET HN 5.50 (# 1381:15 Preassigned 4.14, 4.31 A) &rst ixpk= 1381, nxpk= 15, iat= 472, 563, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 GLN HE22 6 MET HN 5.50 (# 1383:15 Preassigned 5.52, 5.56 A) &rst ixpk= 1383, nxpk= 15, iat= 77, 81, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HE3 36 MET HN 7.00 (# 1385:15 Preassigned 7.03, 7.06 A) &rst ixpk= 1385, nxpk= 15, iat= 167, 563, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 14 VAL QG2 30 ILE HN 4.50 (# 1386:15 Preassigned 4.06, 4.88 A) &rst ixpk= 1386, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 204, 205, 206, &end # # 0 AMB 15-3:1387 30 ILE HN 5.50 (# 1387:15 Single Ambig) &rst ixpk= 1387, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40, igr1= 138, 139, 140, 142, 143, 144, 460, 461, 462, 464, 465, 466, 460, 461, 462, 464, 465, 466, &end # # 0 AMB 15-3:1388 30 ILE HN 7.00 (# 1388:15 Single Ambig) &rst ixpk= 1388, nxpk= 15, iat= -1, 432, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 220, 167, &end # # 15 HID HN 30 ILE HN 5.50 (# 1389:15 Preassigned 5.50, 5.53 A) &rst ixpk= 1389, nxpk= 15, iat= 210, 432, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 16 VAL HN 14 VAL HN 5.50 (# 1392:15 Preassigned 5.37, 5.42 A) &rst ixpk= 1392, nxpk= 15, iat= 227, 194, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1393 12 TRP HN 5.50 (# 1393:15 Single Ambig) &rst ixpk= 1393, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 117, 472, &end # # 68 GLU HB3 67 LEU HN 5.50 (# 1394:15 Preassigned 3.87, 4.02 A) &rst ixpk= 1394, nxpk= 15, iat=1058,1068, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL QG2 26 GLN HN 5.50 (# 1395:15 Preassigned 5.99, 6.88 A) &rst ixpk= 1395, nxpk= 15, iat= -1, 374, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 416, 417, 418, &end # # 3 VAL QG2 66 LEU HN 4.50 (# 1396:15 Preassigned 4.29, 5.16 A) &rst ixpk= 1396, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 28, 29, 30, &end # # 62 GLU HB2 61 GLY HN 5.50 (# 1397:15 Preassigned 4.39, 4.44 A) &rst ixpk= 1397, nxpk= 15, iat= 969, 980, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 ASP HB3 62 GLY HN 5.50 (# 1398:15 Preassigned 4.85, 4.95 A) &rst ixpk= 1398, nxpk= 15, iat= 992, 980, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 LYS HB2 24 GLY HN 5.50 (# 1399:15 Preassigned 4.27, 4.32 A) &rst ixpk= 1399, nxpk= 15, iat= 349, 367, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 GLN HA 62 GLY HN 4.50 (# 1400:15 Preassigned 2.82, 2.91 A) &rst ixpk= 1400, nxpk= 15, iat= 66, 980, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 MET HN 62 GLY HN 5.50 (# 1401:15 Preassigned 4.38, 4.47 A) &rst ixpk= 1401, nxpk= 15, iat= 81, 980, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ARG HN 25 GLY HN 5.50 (# 1402:15 Preassigned 4.27, 4.68 A) &rst ixpk= 1402, nxpk= 15, iat= 685, 367, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HA 66 LEU HN 5.50 (# 1403:15 Preassigned 4.71, 4.85 A) &rst ixpk= 1403, nxpk= 15, iat=1055,1034, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1404 12 TRP HN 5.50 (# 1404:15 Single Ambig) &rst ixpk= 1404, nxpk= 15, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 204, 205, 206, 941, 942, 943, &end # # 24 LYS HA 42 ALA HN 5.50 (# 1408:15 Preassigned 4.58, 4.72 A) &rst ixpk= 1408, nxpk= 15, iat= 347, 663, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL HB 26 GLN HN 5.50 (# 1419:15 Preassigned 3.51, 3.60 A) &rst ixpk= 1419, nxpk= 15, iat= 651, 374, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 23 GLU HB3 26 GLN HN 4.50 (# 1420:15 Preassigned 3.99, 4.21 A) &rst ixpk= 1420, nxpk= 15, iat= 335, 374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 VAL HA 26 GLN HN 5.50 (# 1421:15 Preassigned 4.75, 4.88 A) &rst ixpk= 1421, nxpk= 15, iat= 649, 374, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HN 26 GLN HN 7.00 (# 1424:15 Preassigned 6.12, 6.37 A) &rst ixpk= 1424, nxpk= 15, iat= 406, 374, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 24 LYS QG 43 ASP HN 7.00 (# 1426:15 Preassigned 4.74, 6.01 A) &rst ixpk= 1426, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 352, 353, &end # # 0 AMB 15-3:1428 43 ASP HN 5.50 (# 1428:15 Single Ambig) &rst ixpk= 1428, nxpk= 15, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43, igr1= 324, 325, 326, 412, 413, 414, 634, 635, 636, &end # # 55 GLU HG- 57 ASP HN 7.00 (# 1430:15 Preassigned 5.56, 6.50 A) &rst ixpk= 1430, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 888, 889, &end # # 14 VAL HB 57 ASP HN 7.00 (# 1431:15 Preassigned 6.80, 6.93 A) &rst ixpk= 1431, nxpk= 15, iat= 198, 903, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 53 LYS HD+ 57 ASP HN 5.50 (# 1433:15 Preassigned 5.18, 5.90 A) &rst ixpk= 1433, nxpk= 15, iat= -1, 903, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 847, 848, &end # # 10 ASN HA 57 ASP HN 5.50 (# 1434:15 Preassigned 5.26, 5.34 A) &rst ixpk= 1434, nxpk= 15, iat= 117, 903, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 PHE HD 58 VAL HN 5.50 (# 1435:15 Preassigned 3.23, 3.75 A) &rst ixpk= 1435, nxpk= 15, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 923, 931, &end # # 58 PHE HB2 58 PHE HN 4.50 (# 1438:15 Preassigned 2.70, 2.76 A) &rst ixpk= 1438, nxpk= 15, iat= 919, 915, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 LYS QE 64 VAL HN 5.50 (# 1440:15 Preassigned 3.76, 4.00 A) &rst ixpk= 1440, nxpk= 15, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 850, 851, &end # # 4 SER HA 64 VAL HN 5.50 (# 1441:15 Preassigned 4.90, 4.94 A) &rst ixpk= 1441, nxpk= 15, iat= 36, 999, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 GLY HN 46 ILE HN 5.50 (# 1444:15 Preassigned 4.37, 4.39 A) &rst ixpk= 1444, nxpk= 15, iat= 720, 727, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 LYS HG+ 54 GLU HN 5.50 (# 1448:15 Preassigned 3.45, 4.28 A) &rst ixpk= 1448, nxpk= 15, iat= -1, 881, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 866, 867, &end # # 29 ALA QB 28 VAL HN 5.50 (# 1449:15 Preassigned 4.61, 5.23 A) &rst ixpk= 1449, nxpk= 15, iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 426, 427, 428, &end # # 33 SER HB3 36 MET HN 5.50 (# 1452:15 Preassigned 4.10, 4.17 A) &rst ixpk= 1452, nxpk= 15, iat= 490, 563, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HZ3 36 MET HN 7.00 (# 1454:15 Preassigned 7.13, 7.36 A) &rst ixpk= 1454, nxpk= 15, iat= 165, 563, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 59 VAL QG2 10 ASN HN 5.50 (# 1456:15 Preassigned 3.63, 4.10 A) &rst ixpk= 1456, nxpk= 15, iat= -1, 115, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 945, 946, 947, &end # # 31 LEU HB3 10 ASN HN 5.50 (# 1458:15 Preassigned 3.64, 3.81 A) &rst ixpk= 1458, nxpk= 15, iat= 456, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HB2 10 ASN HN 5.50 (# 1459:15 Preassigned 5.51, 5.53 A) &rst ixpk= 1459, nxpk= 15, iat= 489, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 33 SER HA 10 ASN HN 5.50 (# 1460:15 Preassigned 3.33, 3.37 A) &rst ixpk= 1460, nxpk= 15, iat= 487, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HD22 10 ASN HN 5.50 (# 1462:15 Preassigned 4.36, 4.43 A) &rst ixpk= 1462, nxpk= 15, iat= 125, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU HN 10 ASN HN 5.50 (# 1463:15 Preassigned 4.21, 4.23 A) &rst ixpk= 1463, nxpk= 15, iat= 129, 115, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ILE QD1 69 SER HN 7.00 (# 1464:15 Preassigned 6.00, 7.04 A) &rst ixpk= 1464, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 740, 741, 742, &end # # 48 VAL QG2 69 SER HN 5.50 (# 1465:15 Preassigned 6.05, 6.63 A) &rst ixpk= 1465, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 0 AMB 15-3:1466 69 SER HN 5.50 (# 1466:15 Single Ambig) &rst ixpk= 1466, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 737, 738, 321, 322, &end # # 49 LYS HG- 69 SER HN 5.50 (# 1468:15 Preassigned 4.37, 5.51 A) &rst ixpk= 1468, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 769, 770, &end # # 67 GLU HG- 69 SER HN 5.50 (# 1469:15 Preassigned 5.12, 6.22 A) &rst ixpk= 1469, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1060,1061, &end # # 46 GLY HA+ 69 SER HN 5.50 (# 1470:15 Preassigned 4.05, 5.30 A) &rst ixpk= 1470, nxpk= 15, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 722, 723, &end # # 49 LYS HA 69 SER HN 5.50 (# 1471:15 Preassigned 3.84, 4.28 A) &rst ixpk= 1471, nxpk= 15, iat= 764,1087, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 GLU HA 69 SER HN 7.00 (# 1472:15 Preassigned 6.25, 6.35 A) &rst ixpk= 1472, nxpk= 15, iat=1055,1087, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 50 GLU HN 69 SER HN 7.00 (# 1476:15 Preassigned 5.16, 5.45 A) &rst ixpk= 1476, nxpk= 15, iat= 784,1087, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 71 SER HN 69 SER HN 5.50 (# 1477:15 Preassigned 4.00, 5.66 A) &rst ixpk= 1477, nxpk= 15, iat=1112,1087, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 VAL QG2 44 ARG HN 5.50 (# 1479:15 Preassigned 3.45, 4.20 A) &rst ixpk= 1479, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 28, 29, 30, &end # # 25 GLY HA- 44 ARG HN 7.00 (# 1480:15 Preassigned 6.45, 7.19 A) &rst ixpk= 1480, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 369, 370, &end # # 25 GLY HA+ 44 ARG HN 7.00 (# 1481:15 Preassigned 6.45, 7.19 A) &rst ixpk= 1481, nxpk= 15, iat= -1, 685, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 369, 370, &end # # 66 LEU HA 53 LYS HN 5.50 (# 1486:15 Preassigned 4.67, 5.09 A) &rst ixpk= 1486, nxpk= 15, iat=1036, 837, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1490 53 LYS HN 5.50 (# 1490:15 Single Ambig) &rst ixpk= 1490, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 791, 792,1003, &end # # 51 VAL HB 53 LYS HN 5.50 (# 1491:15 Preassigned 3.57, 3.80 A) &rst ixpk= 1491, nxpk= 15, iat= 803, 837, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1493 53 LYS HN 4.50 (# 1493:15 Single Ambig) &rst ixpk= 1493, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90, igr1= 822, 823,1019, &end # # 11 LEU QD- 53 LYS HN 5.50 (# 1495:15 Preassigned 4.76, 6.50 A) &rst ixpk= 1495, nxpk= 15, iat= -1, 837, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 55 GLU HN 53 LYS HN 7.00 (# 1496:15 Preassigned 6.93, 7.09 A) &rst ixpk= 1496, nxpk= 15, iat= 881, 837, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 6 GLN HN 62 GLY HN 5.50 (# 1497:15 Preassigned 4.35, 4.45 A) &rst ixpk= 1497, nxpk= 15, iat= 64, 980, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1501 25 GLY HN 5.50 (# 1501:15 Single Ambig) &rst ixpk= 1501, nxpk= 15, iat= -1, 367, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 665, 376, &end # # 0 AMB 15-3:1503 62 GLY HN 5.50 (# 1503:15 Single Ambig) &rst ixpk= 1503, nxpk= 15, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43, igr1= 991, 68, 71, 72, &end # # 6 GLN HB3 62 GLY HN 5.50 (# 1504:15 Preassigned 4.80, 4.91 A) &rst ixpk= 1504, nxpk= 15, iat= 69, 980, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 41 VAL HB 25 GLY HN 5.50 (# 1505:15 Preassigned 3.25, 3.39 A) &rst ixpk= 1505, nxpk= 15, iat= 651, 367, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ASN HB+ 60 ASN HD21 5.50 (# 1509:15 Preassigned 3.63, 3.90 A) &rst ixpk= 1509, nxpk= 15, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 955, 956, &end # # 8 ALA QB 60 ASN HD21 5.50 (# 1510:15 Preassigned 2.34, 3.09 A) &rst ixpk= 1510, nxpk= 15, iat= -1, 960, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 102, 103, 104, &end # # 60 ASN HA 60 ASN HD21 5.50 (# 1511:15 Preassigned 3.41, 3.44 A) &rst ixpk= 1511, nxpk= 15, iat= 953, 960, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1514 50 GLU HN 5.50 (# 1514:15 Single Ambig) &rst ixpk= 1514, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 750, 231, &end # # 8 ALA QB 60 ASN HD22 5.50 (# 1515:15 Preassigned 3.44, 4.16 A) &rst ixpk= 1515, nxpk= 15, iat= -1, 961, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 102, 103, 104, &end # # 60 VAL HA 59 ASN HD22 5.50 (# 1516:15 Preassigned 4.40, 4.53 A) &rst ixpk= 1516, nxpk= 15, iat= 937, 961, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ALA HA 60 ASN HD22 5.50 (# 1517:15 Preassigned 2.66, 2.71 A) &rst ixpk= 1517, nxpk= 15, iat= 100, 961, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 ASN HA 60 ASN HD22 5.50 (# 1518:15 Preassigned 2.49, 2.55 A) &rst ixpk= 1518, nxpk= 15, iat= 953, 961, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HD22 60 ASN HD22 7.00 (# 1519:15 Preassigned 6.97, 7.03 A) &rst ixpk= 1519, nxpk= 15, iat= 125, 961, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 19 GLY HN 50 GLU HN 5.50 (# 1520:15 Preassigned 5.18, 5.33 A) &rst ixpk= 1520, nxpk= 15, iat= 275, 784, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 52 LYS HN 50 GLU HN 7.00 (# 1521:15 Unique 5.91, 6.11 A) &rst ixpk= 1521, nxpk= 15, iat= 815, 784, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 67 GLU HA 50 GLU HN 5.50 (# 1523:15 Preassigned 4.59, 4.72 A) &rst ixpk= 1523, nxpk= 15, iat=1055, 784, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1524 50 GLU HN 7.00 (# 1524:15 Single Ambig) &rst ixpk= 1524, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 801, 817, &end # # 52 LYS HG- 50 GLU HN 5.50 (# 1526:15 Preassigned 5.10, 6.27 A) &rst ixpk= 1526, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 822, 823, &end # # 50 LYS HG+ 49 GLU HN 4.50 (# 1527:15 Preassigned 3.59, 4.38 A) &rst ixpk= 1527, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55, igr1= 769, 770, &end # # 48 VAL QG2 50 GLU HN 5.50 (# 1529:15 Preassigned 5.20, 5.89 A) &rst ixpk= 1529, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, &end # # 68 LEU QD2 50 GLU HN 5.50 (# 1530:15 Preassigned 4.09, 5.19 A) &rst ixpk= 1530, nxpk= 15, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 32 GLU HB2 10 ASN HD21 5.50 (# 1531:15 Preassigned 5.28, 5.31 A) &rst ixpk= 1531, nxpk= 15, iat= 474, 124, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HB3 10 ASN HD21 5.50 (# 1533:15 Preassigned 3.84, 3.85 A) &rst ixpk= 1533, nxpk= 15, iat= 475, 124, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 ASN HA 10 ASN HD21 5.50 (# 1534:15 Preassigned 4.08, 4.11 A) &rst ixpk= 1534, nxpk= 15, iat= 117, 124, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HN 10 ASN HD21 5.50 (# 1536:15 Preassigned 4.68, 4.97 A) &rst ixpk= 1536, nxpk= 15, iat= 513, 124, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 GLU HB3 10 ASN HD22 5.50 (# 1539:15 Preassigned 5.52, 5.54 A) &rst ixpk= 1539, nxpk= 15, iat= 475, 125, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 LEU QD- 56 GLY HN 5.50 (# 1540:15 Preassigned 4.59, 5.92 A) &rst ixpk= 1540, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91, igr1= 138, 139, 140, 142, 143, 144, &end # # 0 AMB 15-3:1541 56 GLY HN 5.50 (# 1541:15 Single Ambig) &rst ixpk= 1541, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28, igr1= 138, 139, 140, 142, 143, 144, 179, 180, &end # # 11 LEU HG 56 GLY HN 5.50 (# 1542:15 Preassigned 4.04, 4.26 A) &rst ixpk= 1542, nxpk= 15, iat= 136, 896, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 GLU HG+ 55 GLY HN 5.50 (# 1543:15 Unique 4.02, 4.84 A) &rst ixpk= 1543, nxpk= 15, iat= -1, 896, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 888, 889, &end # # 10 ASN HB3 56 GLY HN 5.50 (# 1544:15 Preassigned 4.69, 4.94 A) &rst ixpk= 1544, nxpk= 15, iat= 120, 896, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ASP HB3 56 GLY HN 5.50 (# 1545:15 Preassigned 4.98, 5.09 A) &rst ixpk= 1545, nxpk= 15, iat= 908, 896, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 TRP HN 56 GLY HN 5.50 (# 1549:15 Preassigned 3.84, 4.11 A) &rst ixpk= 1549, nxpk= 15, iat= 148, 896, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 55 GLU HN 13 LYS HN 7.00 (# 1553:15 Preassigned 6.58, 6.67 A) &rst ixpk= 1553, nxpk= 15, iat= 881, 172, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 13 TRP HD1 12 LYS HN 5.50 (# 1555:15 Preassigned 4.20, 4.25 A) &rst ixpk= 1555, nxpk= 15, iat= 156, 172, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 HID HD2 13 LYS HN 7.00 (# 1556:15 Preassigned 5.57, 5.58 A) &rst ixpk= 1556, nxpk= 15, iat= 223, 172, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 29 ALA HA 13 LYS HN 5.50 (# 1557:15 Preassigned 4.57, 4.60 A) &rst ixpk= 1557, nxpk= 15, iat= 424, 172, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1558 13 LYS HN 5.50 (# 1558:15 Single Ambig) &rst ixpk= 1558, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 888, 889, 185, 186, 475, &end # # 55 GLU HG- 13 LYS HN 5.50 (# 1559:15 Preassigned 4.72, 5.26 A) &rst ixpk= 1559, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 888, 889, &end # # 55 GLU QB 13 LYS HN 5.50 (# 1560:15 Preassigned 3.89, 5.99 A) &rst ixpk= 1560, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 885, 886, &end # # 13 LYS HD- 13 LYS HN 5.50 (# 1561:15 Preassigned 4.14, 5.75 A) &rst ixpk= 1561, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 182, 183, &end # # 30 ILE QG2 13 LYS HN 5.50 (# 1562:15 Preassigned 3.89, 4.88 A) &rst ixpk= 1562, nxpk= 15, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 438, 439, 440, &end # # 70 ASN HB+ 70 ASN HD22 5.50 (# 1566:15 Preassigned 2.23, 2.86 A) &rst ixpk= 1566, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1102,1103, &end # # 70 ASN HB- 70 ASN HD22 5.50 (# 1567:15 Preassigned 2.23, 2.86 A) &rst ixpk= 1567, nxpk= 15, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1=1102,1103, &end # # 73 THR HA 72 GLN HE22 7.00 (# 1576:15 Preassigned 4.14, 6.03 A) &rst ixpk= 1576, nxpk= 15, iat=1125,1150, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 24 LYS QG 45 SER HN 5.50 (# 1584:15 Preassigned 4.30, 5.22 A) &rst ixpk= 1584, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 352, 353, &end # # 45 ARG QD 44 SER HN 5.50 (# 1586:15 Preassigned 3.91, 5.69 A) &rst ixpk= 1586, nxpk= 15, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 695, 696, &end # # 24 LYS HA 45 SER HN 5.50 (# 1587:15 Preassigned 3.81, 4.14 A) &rst ixpk= 1587, nxpk= 15, iat= 347, 709, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HB3 19 GLY HN 5.50 (# 1590:15 Preassigned 4.89, 5.01 A) &rst ixpk= 1590, nxpk= 15, iat= 287, 275, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 20 ASP HB2 19 GLY HN 5.50 (# 1591:15 Preassigned 5.15, 5.27 A) &rst ixpk= 1591, nxpk= 15, iat= 286, 275, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 LYS HG+ 19 GLY HN 5.50 (# 1594:15 Preassigned 5.94, 6.22 A) &rst ixpk= 1594, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 769, 770, &end # # 0 AMB 15-3:1595 19 GLY HN 7.00 (# 1595:15 Single Ambig) &rst ixpk= 1595, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 9.15, r4= 9.65, igr1= 250, 251, 767, 737, 738, &end # # 17 LYS QB 19 GLY HN 5.50 (# 1596:15 Unique 5.78, 6.14 A) &rst ixpk= 1596, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 247, 248, &end # # 68 LEU QD2 19 GLY HN 7.00 (# 1597:15 Preassigned 6.70, 7.29 A) &rst ixpk= 1597, nxpk= 15, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1=1081,1082,1083, &end # # 68 LEU QD2 66 LEU HN 5.50 (# 1598:15 Preassigned 5.87, 6.75 A) &rst ixpk= 1598, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 0 AMB 15-3:1599 66 LEU HN 5.50 (# 1599:15 Single Ambig) &rst ixpk= 1599, nxpk= 15, iat= -1,1034, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 805, 806, 807, 844, 845, &end # # 3 VAL HA 66 LEU HN 5.50 (# 1602:15 Preassigned 4.60, 4.72 A) &rst ixpk= 1602, nxpk= 15, iat= 20,1034, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 GLU HN 66 LEU HN 7.00 (# 1603:15 Preassigned 7.14, 7.28 A) &rst ixpk= 1603, nxpk= 15, iat= 784,1034, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 67 GLU HN 66 LEU HN 5.50 (# 1604:15 Preassigned 4.35, 4.41 A) &rst ixpk= 1604, nxpk= 15, iat=1053,1034, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 ILE HA 6 GLN HE21 5.50 (# 1605:15 Preassigned 2.59, 3.60 A) &rst ixpk= 1605, nxpk= 15, iat= 630, 76, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1606 21 GLN HE21 5.50 (# 1606:15 Single Ambig) &rst ixpk= 1606, nxpk= 15, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 722, 723, 714, &end # # 6 GLN HB3 6 GLN HE21 5.50 (# 1608:15 Unique 3.10, 3.90 A) &rst ixpk= 1608, nxpk= 15, iat= 69, 76, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 MET HB- 6 GLN HE21 7.00 (# 1609:15 Preassigned 5.27, 6.30 A) &rst ixpk= 1609, nxpk= 15, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 85, 86, &end # # 47 ILE QD1 21 GLN HE21 5.50 (# 1610:15 Preassigned 3.25, 5.55 A) &rst ixpk= 1610, nxpk= 15, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 740, 741, 742, &end # # 3 VAL QG1 6 GLN HE22 5.50 (# 1611:15 Preassigned 5.60, 6.54 A) &rst ixpk= 1611, nxpk= 15, iat= -1, 77, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 24, 25, 26, &end # # 43 ASP HB2 6 GLN HE22 7.00 (# 1612:15 Preassigned 5.76, 6.42 A) &rst ixpk= 1612, nxpk= 15, iat= 677, 77, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 35 BTL H82 35 BTL HN 5.50 (# 1613:15 Preassigned 3.47, 4.13 A) &rst ixpk= 1613, nxpk= 15, iat= 539, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 BTL HD- 35 BTL HN 5.50 (# 1614:15 Preassigned 2.70, 5.39 A) &rst ixpk= 1614, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 523, 524, &end # # 32 GLU HB3 35 BTL HN 5.50 (# 1615:15 Preassigned 4.72, 5.06 A) &rst ixpk= 1615, nxpk= 15, iat= 475, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 MET HG+ 34 BTL HN 5.50 (# 1616:15 Preassigned 4.84, 5.44 A) &rst ixpk= 1616, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 503, 504, &end # # 0 AMB 15-3:1617 35 BTL HN 7.00 (# 1617:15 Single Ambig) &rst ixpk= 1617, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32, igr1= 526, 527, 551, 119, &end # # 33 SER HB3 35 BTL HN 5.50 (# 1618:15 Preassigned 5.42, 5.48 A) &rst ixpk= 1618, nxpk= 15, iat= 490, 513, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 9 GLY HA- 35 BTL HN 7.00 (# 1619:15 Preassigned 5.76, 6.32 A) &rst ixpk= 1619, nxpk= 15, iat= -1, 513, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 110, 111, &end # # 22 ILE HA 26 GLN HE21 5.50 (# 1621:15 Preassigned 3.42, 3.87 A) &rst ixpk= 1621, nxpk= 15, iat= 313, 386, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 28 VAL HA 26 GLN HE21 5.50 (# 1622:15 Preassigned 3.50, 4.08 A) &rst ixpk= 1622, nxpk= 15, iat= 408, 386, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 26 GLN HB3 26 GLN HE22 5.50 (# 1623:15 Preassigned 2.56, 3.22 A) &rst ixpk= 1623, nxpk= 15, iat= 379, 387, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 0 AMB 15-3:1624 26 GLN HE22 5.50 (# 1624:15 Single Ambig) &rst ixpk= 1624, nxpk= 15, iat= -1, 387, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67, igr1= 378, 410, &end # # 22 ILE HB 26 GLN HE21 5.50 (# 1625:15 Preassigned 3.82, 4.09 A) &rst ixpk= 1625, nxpk= 15, iat= 315, 386, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE HB 26 GLN HE22 5.50 (# 1626:15 Preassigned 3.89, 4.43 A) &rst ixpk= 1626, nxpk= 15, iat= 315, 387, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 ILE QD1 26 GLN HE22 5.50 (# 1627:15 Preassigned 5.73, 6.63 A) &rst ixpk= 1627, nxpk= 15, iat= -1, 387, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 324, 325, 326, &end # # 68 LEU QD2 46 GLY HN 5.50 (# 1628:15 Preassigned 4.94, 6.14 A) &rst ixpk= 1628, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1=1081,1082,1083, &end # # 22 ILE QG2 46 GLY HN 5.50 (# 1629:15 Preassigned 5.23, 5.90 A) &rst ixpk= 1629, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, igr1= 317, 318, 319, &end # # 48 VAL QG2 46 GLY HN 7.00 (# 1630:15 Preassigned 5.81, 6.73 A) &rst ixpk= 1630, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91, igr1= 756, 757, 758, &end # # 0 AMB 15-3:1631 46 GLY HN 5.50 (# 1631:15 Single Ambig) &rst ixpk= 1631, nxpk= 15, iat= -1, 720, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69, igr1= 737, 738, 692, 693, 349, &end # # 44 ARG HA 46 GLY HN 7.00 (# 1632:15 Preassigned 6.37, 6.45 A) &rst ixpk= 1632, nxpk= 15, iat= 687, 720, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 21 GLN HE21 46 GLY HN 5.50 (# 1633:15 Preassigned 2.58, 3.15 A) &rst ixpk= 1633, nxpk= 15, iat= 306, 720, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 PHE HA 9 GLY HN 5.50 (# 1638:15 Preassigned 5.16, 5.22 A) &rst ixpk= 1638, nxpk= 15, iat= 917, 108, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 29 ALA N 40 ILE O 3.00 &rst ixpk= 0, nxpk= 0, iat= 421, 645, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, rk2=40.0, rk3=40.0, ir6=1, ialtd=0, &end # # 40 ILE N 29 ALA O 3.00 &rst ixpk= 0, nxpk= 0, iat= 627, 430, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 31 LEU N 38 ILE O 3.00 &rst ixpk= 0, nxpk= 0, iat= 450, 612, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 38 ILE N 31 LEU O 3.00 &rst ixpk= 0, nxpk= 0, iat= 594, 468, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 33 SER N 36 MET O 3.00 &rst ixpk= 0, nxpk= 0, iat= 484, 578, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 36 MET N 33 SER O 3.00 &rst ixpk= 0, nxpk= 0, iat= 562, 494, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 66 LEU N 3 VAL O 3.00 &rst ixpk= 0, nxpk= 0, iat=1033, 32, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 ILE N 46 GLY O 3.00 &rst ixpk= 0, nxpk= 0, iat= 310, 725, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 46 GLY N 22 ILE O 3.00 &rst ixpk= 0, nxpk= 0, iat= 719, 328, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 67 GLU- N 50 GLU- O 3.00 &rst ixpk= 0, nxpk= 0, iat=1052, 797, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 50 GLU- N 67 GLU- O 3.00 &rst ixpk= 0, nxpk= 0, iat= 783,1066, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 10 ASN N 32 GLU- O 3.00 &rst ixpk= 0, nxpk= 0, iat= 114, 483, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 32 GLU- N 10 ASN O 3.00 &rst ixpk= 0, nxpk= 0, iat= 469, 127, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 9 GLY N 59 VAL O 3.00 &rst ixpk= 0, nxpk= 0, iat= 107, 949, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 59 VAL N 9 GLY O 3.00 &rst ixpk= 0, nxpk= 0, iat= 934, 113, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 29 ALA HN 40 ILE O 2.00 &rst ixpk= 0, nxpk= 0, iat= 422, 645, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 40 ILE HN 29 ALA O 2.00 &rst ixpk= 0, nxpk= 0, iat= 628, 430, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 31 LEU HN 38 ILE O 2.00 &rst ixpk= 0, nxpk= 0, iat= 451, 612, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 38 ILE HN 31 LEU O 2.00 &rst ixpk= 0, nxpk= 0, iat= 595, 468, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 33 SER HN 36 MET O 2.00 &rst ixpk= 0, nxpk= 0, iat= 485, 578, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 36 MET HN 33 SER O 2.00 &rst ixpk= 0, nxpk= 0, iat= 563, 494, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 66 LEU HN 3 VAL O 2.00 &rst ixpk= 0, nxpk= 0, iat=1034, 32, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 22 ILE HN 46 GLY O 2.00 &rst ixpk= 0, nxpk= 0, iat= 311, 725, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 46 GLY HN 22 ILE O 2.00 &rst ixpk= 0, nxpk= 0, iat= 720, 328, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 67 GLU- HN 50 GLU- O 2.00 &rst ixpk= 0, nxpk= 0, iat=1053, 797, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 50 GLU- HN 67 GLU- O 2.00 &rst ixpk= 0, nxpk= 0, iat= 784,1066, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 10 ASN HN 32 GLU- O 2.00 &rst ixpk= 0, nxpk= 0, iat= 115, 483, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 32 GLU- HN 10 ASN O 2.00 &rst ixpk= 0, nxpk= 0, iat= 470, 127, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 9 GLY HN 59 VAL O 2.00 &rst ixpk= 0, nxpk= 0, iat= 108, 949, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # # 59 VAL HN 9 GLY O 2.00 &rst ixpk= 0, nxpk= 0, iat= 935, 113, r1= 1.30, r2= 1.80, r3= 2.00, r4= 2.50, &end # 1153 atoms read from pdb file prm1.pdb. # 3 VAL PHI: (2 THR C)-(3 VAL N)-(3 VAL CA)-(3 VAL C) -150.0 -70.0 &rst iat = 15, 17, 19, 31, r1 = -151.0, r2 = -150.0, r3 = -70.0, r4 = -69.0, rk2 = 50.0, rk3 = 50.0, &end # 4 SER PHI: (3 VAL C)-(4 SER N)-(4 SER CA)-(4 SER C) -179.0 -99.0 &rst iat = 31, 33, 35, 42, r1 = -180.0, r2 = -179.0, r3 = -99.0, r4 = -98.0, &end # 5 ILE PHI: (4 SER C)-(5 ILE N)-(5 ILE CA)-(5 ILE C) -140.0 -60.0 &rst iat = 42, 44, 46, 61, r1 = -141.0, r2 = -140.0, r3 = -60.0, r4 = -59.0, &end # 6 GLN PHI: (5 ILE C)-(6 GLN N)-(6 GLN CA)-(6 GLN C) -160.0 -80.0 &rst iat = 61, 63, 65, 78, r1 = -161.0, r2 = -160.0, r3 = -80.0, r4 = -79.0, &end # 7 MET PHI: (6 GLN C)-(7 MET N)-(7 MET CA)-(7 MET C) -154.0 -94.0 &rst iat = 78, 80, 82, 95, r1 = -155.0, r2 = -154.0, r3 = -94.0, r4 = -93.0, &end # 10 ASN PHI: (9 GLY C)-(10 ASN N)-(10 ASN CA)-(10 ASN C) -150.0 -70.0 &rst iat = 112, 114, 116, 126, r1 = -151.0, r2 = -150.0, r3 = -70.0, r4 = -69.0, &end # 13 LYS PHI: (12 TRP C)-(13 LYS N)-(13 LYS CA)-(13 LYS C) -179.0 -99.0 &rst iat = 169, 171, 173, 191, r1 = -180.0, r2 = -179.0, r3 = -99.0, r4 = -98.0, &end # 14 VAL PHI: (13 LYS C)-(14 VAL N)-(14 VAL CA)-(14 VAL C) -169.0 -109.0 &rst iat = 191, 193, 195, 207, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 17 LYS PHI: (16 VAL C)-(17 LYS N)-(17 LYS CA)-(17 LYS C) -151.0 -71.0 &rst iat = 240, 242, 244, 262, r1 = -152.0, r2 = -151.0, r3 = -71.0, r4 = -70.0, &end # 21 GLN PHI: (20 ASP C)-(21 GLN N)-(21 GLN CA)-(21 GLN C) -146.0 -66.0 &rst iat = 291, 293, 295, 308, r1 = -147.0, r2 = -146.0, r3 = -66.0, r4 = -65.0, &end # 22 ILE PHI: (21 GLN C)-(22 ILE N)-(22 ILE CA)-(22 ILE C) -169.0 -109.0 &rst iat = 308, 310, 312, 327, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 23 GLU PHI: (22 ILE C)-(23 GLU N)-(23 GLU CA)-(23 GLU C) -179.0 -99.0 &rst iat = 327, 329, 331, 342, r1 = -180.0, r2 = -179.0, r3 = -99.0, r4 = -98.0, &end # 29 ALA PHI: (28 VAL C)-(29 ALA N)-(29 ALA CA)-(29 ALA C) -179.0 -99.0 &rst iat = 419, 421, 423, 429, r1 = -180.0, r2 = -179.0, r3 = -99.0, r4 = -98.0, &end # 30 ILE PHI: (29 ALA C)-(30 ILE N)-(30 ILE CA)-(30 ILE C) -169.0 -109.0 &rst iat = 429, 431, 433, 448, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 31 LEU PHI: (30 ILE C)-(31 LEU N)-(31 LEU CA)-(31 LEU C) -150.0 -90.0 &rst iat = 448, 450, 452, 467, r1 = -151.0, r2 = -150.0, r3 = -90.0, r4 = -89.0, &end # 32 GLU PHI: (31 LEU C)-(32 GLU N)-(32 GLU CA)-(32 GLU C) -138.0 -68.0 &rst iat = 467, 469, 471, 482, r1 = -139.0, r2 = -138.0, r3 = -68.0, r4 = -67.0, &end # 33 SER PHI: (32 GLU C)-(33 SER N)-(33 SER CA)-(33 SER C) -169.0 -109.0 &rst iat = 482, 484, 486, 493, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 38 ILE PHI: (37 GLU C)-(38 ILE N)-(38 ILE CA)-(38 ILE C) -179.0 -99.0 &rst iat = 592, 594, 596, 611, r1 = -180.0, r2 = -179.0, r3 = -99.0, r4 = -98.0, &end # 40 ILE PHI: (39 PRO C)-(40 ILE N)-(40 ILE CA)-(40 ILE C) -169.0 -109.0 &rst iat = 625, 627, 629, 644, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 41 VAL PHI: (40 ILE C)-(41 VAL N)-(41 VAL CA)-(41 VAL C) -140.0 80.0 &rst iat = 644, 646, 648, 660, r1 = -141.0, r2 = -140.0, r3 = 80.0, r4 = 81.0, &end # 42 ALA PHI: (41 VAL C)-(42 ALA N)-(42 ALA CA)-(42 ALA C) -143.0 -63.0 &rst iat = 660, 662, 664, 670, r1 = -144.0, r2 = -143.0, r3 = -63.0, r4 = -62.0, &end # 44 ARG PHI: (43 ASP C)-(44 ARG N)-(44 ARG CA)-(44 ARG C) -157.0 -97.0 &rst iat = 682, 684, 686, 706, r1 = -158.0, r2 = -157.0, r3 = -97.0, r4 = -96.0, &end # 47 ILE PHI: (46 GLY C)-(47 ILE N)-(47 ILE CA)-(47 ILE C) -144.0 -84.0 &rst iat = 724, 726, 728, 743, r1 = -145.0, r2 = -144.0, r3 = -84.0, r4 = -83.0, &end # 48 VAL PHI: (47 ILE C)-(48 VAL N)-(48 VAL CA)-(48 VAL C) -119.0 -59.0 &rst iat = 743, 745, 747, 759, r1 = -120.0, r2 = -119.0, r3 = -59.0, r4 = -58.0, &end # 49 LYS PHI: (48 VAL C)-(49 LYS N)-(49 LYS CA)-(49 LYS C) -132.0 -72.0 &rst iat = 759, 761, 763, 781, r1 = -133.0, r2 = -132.0, r3 = -72.0, r4 = -71.0, &end # 51 VAL PHI: (50 GLU C)-(51 VAL N)-(51 VAL CA)-(51 VAL C) -142.0 -82.0 &rst iat = 796, 798, 800, 812, r1 = -143.0, r2 = -142.0, r3 = -82.0, r4 = -81.0, &end # 53 LYS PHI: (52 LYS C)-(53 LYS N)-(53 LYS CA)-(53 LYS C) -170.0 -110.0 &rst iat = 834, 836, 838, 856, r1 = -171.0, r2 = -170.0, r3 = -110.0, r4 = -109.0, &end # 54 LYS PHI: (53 LYS C)-(54 LYS N)-(54 LYS CA)-(54 LYS C) -161.0 -81.0 &rst iat = 856, 858, 860, 878, r1 = -162.0, r2 = -161.0, r3 = -81.0, r4 = -80.0, &end # 58 PHE PHI: (57 ASP C)-(58 PHE N)-(58 PHE CA)-(58 PHE C) -127.0 -67.0 &rst iat = 912, 914, 916, 932, r1 = -128.0, r2 = -127.0, r3 = -67.0, r4 = -66.0, &end # 59 VAL PHI: (58 PHE C)-(59 VAL N)-(59 VAL CA)-(59 VAL C) -167.0 -87.0 &rst iat = 932, 934, 936, 948, r1 = -168.0, r2 = -167.0, r3 = -87.0, r4 = -86.0, &end # 60 ASN PHI: (59 VAL C)-(60 ASN N)-(60 ASN CA)-(60 ASN C) -149.0 -69.0 &rst iat = 948, 950, 952, 962, r1 = -150.0, r2 = -149.0, r3 = -69.0, r4 = -68.0, &end # 65 LEU PHI: (64 VAL C)-(65 LEU N)-(65 LEU CA)-(65 LEU C) -135.0 -55.0 &rst iat = 1012, 1014, 1016, 1031, r1 = -136.0, r2 = -135.0, r3 = -55.0, r4 = -54.0, &end # 66 LEU PHI: (65 LEU C)-(66 LEU N)-(66 LEU CA)-(66 LEU C) -169.0 -109.0 &rst iat = 1031, 1033, 1035, 1050, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 67 GLU PHI: (66 LEU C)-(67 GLU N)-(67 GLU CA)-(67 GLU C) -169.0 -109.0 &rst iat = 1050, 1052, 1054, 1065, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 68 LEU PHI: (67 GLU C)-(68 LEU N)-(68 LEU CA)-(68 LEU C) -169.0 -109.0 &rst iat = 1065, 1067, 1069, 1084, r1 = -170.0, r2 = -169.0, r3 = -109.0, r4 = -108.0, &end # 3 VAL PSI: (3 VAL N)-(3 VAL CA)-(3 VAL C)-(4 SER N) 105.0 165.0 &rst iat = 17, 19, 31, 33, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 4 SER PSI: (4 SER N)-(4 SER CA)-(4 SER C)-(5 ILE N) 105.0 165.0 &rst iat = 33, 35, 42, 44, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 5 ILE PSI: (5 ILE N)-(5 ILE CA)-(5 ILE C)-(6 GLN N) 105.0 165.0 &rst iat = 44, 46, 61, 63, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 7 MET PSI: (7 MET N)-(7 MET CA)-(7 MET C)-(8 ALA N) 120.0 180.0 &rst iat = 80, 82, 95, 97, r1 = 119.0, r2 = 120.0, r3 = 180.0, r4 = 181.0, &end # 10 ASN PSI: (10 ASN N)-(10 ASN CA)-(10 ASN C)-(11 LEU N) 93.0 173.0 &rst iat = 114, 116, 126, 128, r1 = 92.0, r2 = 93.0, r3 = 173.0, r4 = 174.0, &end # 13 LYS PSI: (13 LYS N)-(13 LYS CA)-(13 LYS C)-(14 VAL N) 95.0 175.0 &rst iat = 171, 173, 191, 193, r1 = 94.0, r2 = 95.0, r3 = 175.0, r4 = 176.0, &end # 14 VAL PSI: (14 VAL N)-(14 VAL CA)-(14 VAL C)-(15 HID N) 105.0 165.0 &rst iat = 193, 195, 207, 209, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 17 LYS PSI: (17 LYS N)-(17 LYS CA)-(17 LYS C)-(18 ALA N) 120.0 180.0 &rst iat = 242, 244, 262, 264, r1 = 119.0, r2 = 120.0, r3 = 180.0, r4 = 181.0, &end # 21 GLN PSI: (21 GLN N)-(21 GLN CA)-(21 GLN C)-(22 ILE N) 105.0 155.0 &rst iat = 293, 295, 308, 310, r1 = 104.0, r2 = 105.0, r3 = 155.0, r4 = 156.0, &end # 22 ILE PSI: (22 ILE N)-(22 ILE CA)-(22 ILE C)-(23 GLU N) 95.0 175.0 &rst iat = 310, 312, 327, 329, r1 = 94.0, r2 = 95.0, r3 = 175.0, r4 = 176.0, &end # 23 GLU PSI: (23 GLU N)-(23 GLU CA)-(23 GLU C)-(24 LYS N) 105.0 165.0 &rst iat = 329, 331, 342, 344, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 26 GLN PSI: (26 GLN N)-(26 GLN CA)-(26 GLN C)-(27 GLU N) 110.0 170.0 &rst iat = 373, 375, 388, 390, r1 = 109.0, r2 = 110.0, r3 = 170.0, r4 = 171.0, &end # 27 GLU PSI: (27 GLU N)-(27 GLU CA)-(27 GLU C)-(28 VAL N) 107.0 167.0 &rst iat = 390, 392, 403, 405, r1 = 106.0, r2 = 107.0, r3 = 167.0, r4 = 168.0, &end # 29 ALA PSI: (29 ALA N)-(29 ALA CA)-(29 ALA C)-(30 ILE N) 95.0 175.0 &rst iat = 421, 423, 429, 431, r1 = 94.0, r2 = 95.0, r3 = 175.0, r4 = 176.0, &end # 30 ILE PSI: (30 ILE N)-(30 ILE CA)-(30 ILE C)-(31 LEU N) 105.0 165.0 &rst iat = 431, 433, 448, 450, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 31 LEU PSI: (31 LEU N)-(31 LEU CA)-(31 LEU C)-(32 GLU N) 105.0 165.0 &rst iat = 450, 452, 467, 469, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 32 GLU PSI: (32 GLU N)-(32 GLU CA)-(32 GLU C)-(33 SER N) 105.0 165.0 &rst iat = 469, 471, 482, 484, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 33 SER PSI: (33 SER N)-(33 SER CA)-(33 SER C)-(34 MET N) 83.0 163.0 &rst iat = 484, 486, 493, 495, r1 = 82.0, r2 = 83.0, r3 = 163.0, r4 = 164.0, &end # 38 ILE PSI: (38 ILE N)-(38 ILE CA)-(38 ILE C)-(39 PRO N) 95.0 175.0 &rst iat = 594, 596, 611, 613, r1 = 94.0, r2 = 95.0, r3 = 175.0, r4 = 176.0, &end # 39 PRO PSI: (39 PRO N)-(39 PRO CA)-(39 PRO C)-(40 ILE N) 105.0 165.0 &rst iat = 613, 623, 625, 627, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 40 ILE PSI: (40 ILE N)-(40 ILE CA)-(40 ILE C)-(41 VAL N) 95.0 175.0 &rst iat = 627, 629, 644, 646, r1 = 94.0, r2 = 95.0, r3 = 175.0, r4 = 176.0, &end # 41 VAL PSI: (41 VAL N)-(41 VAL CA)-(41 VAL C)-(42 ALA N) 116.0 176.0 &rst iat = 646, 648, 660, 662, r1 = 115.0, r2 = 116.0, r3 = 176.0, r4 = 177.0, &end # 42 ALA PSI: (42 ALA N)-(42 ALA CA)-(42 ALA C)-(43 ASP N) 105.0 165.0 &rst iat = 662, 664, 670, 672, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 44 ARG PSI: (44 ARG N)-(44 ARG CA)-(44 ARG C)-(45 SER N) 120.0 180.0 &rst iat = 684, 686, 706, 708, r1 = 119.0, r2 = 120.0, r3 = 180.0, r4 = 181.0, &end # 47 ILE PSI: (47 ILE N)-(47 ILE CA)-(47 ILE C)-(48 VAL N) 101.0 161.0 &rst iat = 726, 728, 743, 745, r1 = 100.0, r2 = 101.0, r3 = 161.0, r4 = 162.0, &end # 48 VAL PSI: (48 VAL N)-(48 VAL CA)-(48 VAL C)-(49 LYS N) 89.0 169.0 &rst iat = 745, 747, 759, 761, r1 = 88.0, r2 = 89.0, r3 = 169.0, r4 = 170.0, &end # 49 LYS PSI: (49 LYS N)-(49 LYS CA)-(49 LYS C)-(50 GLU N) -60.0 0.0 &rst iat = 761, 763, 781, 783, r1 = -61.0, r2 = -60.0, r3 = 0.0, r4 = 1.0, &end # 51 VAL PSI: (51 VAL N)-(51 VAL CA)-(51 VAL C)-(52 LYS N) 89.0 149.0 &rst iat = 798, 800, 812, 814, r1 = 88.0, r2 = 89.0, r3 = 149.0, r4 = 150.0, &end # 53 LYS PSI: (53 LYS N)-(53 LYS CA)-(53 LYS C)-(54 LYS N) 120.0 180.0 &rst iat = 836, 838, 856, 858, r1 = 119.0, r2 = 120.0, r3 = 180.0, r4 = 181.0, &end # 54 LYS PSI: (54 LYS N)-(54 LYS CA)-(54 LYS C)-(55 GLU N) 120.0 180.0 &rst iat = 858, 860, 878, 880, r1 = 119.0, r2 = 120.0, r3 = 180.0, r4 = 181.0, &end # 58 PHE PSI: (58 PHE N)-(58 PHE CA)-(58 PHE C)-(59 VAL N) 105.0 165.0 &rst iat = 914, 916, 932, 934, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 59 VAL PSI: (59 VAL N)-(59 VAL CA)-(59 VAL C)-(60 ASN N) 108.0 168.0 &rst iat = 934, 936, 948, 950, r1 = 107.0, r2 = 108.0, r3 = 168.0, r4 = 169.0, &end # 60 ASN PSI: (60 ASN N)-(60 ASN CA)-(60 ASN C)-(61 GLU N) 118.0 178.0 &rst iat = 950, 952, 962, 964, r1 = 117.0, r2 = 118.0, r3 = 178.0, r4 = 179.0, &end # 65 LEU PSI: (65 LEU N)-(65 LEU CA)-(65 LEU C)-(66 LEU N) -50.0 10.0 &rst iat = 1014, 1016, 1031, 1033, r1 = -51.0, r2 = -50.0, r3 = 10.0, r4 = 11.0, &end # 66 LEU PSI: (66 LEU N)-(66 LEU CA)-(66 LEU C)-(67 GLU N) 105.0 165.0 &rst iat = 1033, 1035, 1050, 1052, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 67 GLU PSI: (67 GLU N)-(67 GLU CA)-(67 GLU C)-(68 LEU N) 105.0 165.0 &rst iat = 1052, 1054, 1065, 1067, r1 = 104.0, r2 = 105.0, r3 = 165.0, r4 = 166.0, &end # 68 LEU PSI: (68 LEU N)-(68 LEU CA)-(68 LEU C)-(69 SER N) 95.0 175.0 &rst iat = 1067, 1069, 1084, 1086, r1 = 94.0, r2 = 95.0, r3 = 175.0, r4 = 176.0, &end # 3 VAL CHI1: (3 VAL N)-(3 VAL CA)-(3 VAL CB)-(3 VAL CG1) 150.0 210.0 &rst iat = 17, 19, 21, 23, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 4 SER CHI1: (4 SER N)-(4 SER CA)-(4 SER CB)-(4 SER OG) -90.0 -30.0 &rst iat = 33, 35, 37, 40, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 5 ILE CHI1: (5 ILE N)-(5 ILE CA)-(5 ILE CB)-(5 ILE CG1) -90.0 -30.0 &rst iat = 44, 46, 48, 54, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 6 GLN CHI1: (6 GLN N)-(6 GLN CA)-(6 GLN CB)-(6 GLN CG) 30.0 90.0 &rst iat = 63, 65, 67, 70, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 10 ASN CHI1: (10 ASN N)-(10 ASN CA)-(10 ASN CB)-(10 ASN CG) -90.0 -30.0 &rst iat = 114, 116, 118, 121, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 12 TRP CHI1: (12 TRP N)-(12 TRP CA)-(12 TRP CB)-(12 TRP CG) 150.0 210.0 &rst iat = 147, 149, 151, 154, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 13 LYS CHI1: (13 LYS N)-(13 LYS CA)-(13 LYS CB)-(13 LYS CG) -90.0 -30.0 &rst iat = 171, 173, 175, 178, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 14 VAL CHI1: (14 VAL N)-(14 VAL CA)-(14 VAL CB)-(14 VAL CG1) 150.0 210.0 &rst iat = 193, 195, 197, 199, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 15 HIS CHI1: (15 HID N)-(15 HID CA)-(15 HID CB)-(15 HID CG) -90.0 -30.0 &rst iat = 209, 211, 213, 216, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 16 VAL CHI1: (16 VAL N)-(16 VAL CA)-(16 VAL CB)-(16 VAL CG1) -90.0 -30.0 &rst iat = 226, 228, 230, 232, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 20 ASP CHI1: (20 ASP N)-(20 ASP CA)-(20 ASP CB)-(20 ASP CG) 150.0 210.0 &rst iat = 281, 283, 285, 288, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 21 GLN CHI1: (21 GLN N)-(21 GLN CA)-(21 GLN CB)-(21 GLN CG) 150.0 210.0 &rst iat = 293, 295, 297, 300, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 22 ILE CHI1: (22 ILE N)-(22 ILE CA)-(22 ILE CB)-(22 ILE CG1) 30.0 90.0 &rst iat = 310, 312, 314, 320, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 23 GLU CHI1: (23 GLU N)-(23 GLU CA)-(23 GLU CB)-(23 GLU CG) 150.0 210.0 &rst iat = 329, 331, 333, 336, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 24 LYS CHI1: (24 LYS N)-(24 LYS CA)-(24 LYS CB)-(24 LYS CG) 150.0 210.0 &rst iat = 344, 346, 348, 351, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 26 GLN CHI1: (26 GLN N)-(26 GLN CA)-(26 GLN CB)-(26 GLN CG) 150.0 210.0 &rst iat = 373, 375, 377, 380, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 27 GLU CHI1: (27 GLU N)-(27 GLU CA)-(27 GLU CB)-(27 GLU CG) 150.0 210.0 &rst iat = 390, 392, 394, 397, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 28 VAL CHI1: (28 VAL N)-(28 VAL CA)-(28 VAL CB)-(28 VAL CG1) -90.0 -30.0 &rst iat = 405, 407, 409, 411, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 30 ILE CHI1: (30 ILE N)-(30 ILE CA)-(30 ILE CB)-(30 ILE CG1) -90.0 -30.0 &rst iat = 431, 433, 435, 441, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 32 GLU CHI1: (32 GLU N)-(32 GLU CA)-(32 GLU CB)-(32 GLU CG) 150.0 210.0 &rst iat = 469, 471, 473, 476, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 34 MET CHI1: (34 MET N)-(34 MET CA)-(34 MET CB)-(34 MET CG) -90.0 -30.0 &rst iat = 495, 497, 499, 502, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 36 MET CHI1: (36 MET N)-(36 MET CA)-(36 MET CB)-(36 MET CG) -90.0 -30.0 &rst iat = 562, 564, 566, 569, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 38 ILE CHI1: (38 ILE N)-(38 ILE CA)-(38 ILE CB)-(38 ILE CG1) -90.0 -30.0 &rst iat = 594, 596, 598, 604, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 40 ILE CHI1: (40 ILE N)-(40 ILE CA)-(40 ILE CB)-(40 ILE CG1) -90.0 -30.0 &rst iat = 627, 629, 631, 637, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 41 VAL CHI1: (41 VAL N)-(41 VAL CA)-(41 VAL CB)-(41 VAL CG1) -90.0 -30.0 &rst iat = 646, 648, 650, 652, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 43 ASP CHI1: (43 ASP N)-(43 ASP CA)-(43 ASP CB)-(43 ASP CG) 150.0 210.0 &rst iat = 672, 674, 676, 679, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 45 SER CHI1: (45 SER N)-(45 SER CA)-(45 SER CB)-(45 SER OG) -90.0 -30.0 &rst iat = 708, 710, 712, 715, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 47 ILE CHI1: (47 ILE N)-(47 ILE CA)-(47 ILE CB)-(47 ILE CG1) -90.0 -30.0 &rst iat = 726, 728, 730, 736, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 48 VAL CHI1: (48 VAL N)-(48 VAL CA)-(48 VAL CB)-(48 VAL CG1) 150.0 210.0 &rst iat = 745, 747, 749, 751, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 49 LYS CHI1: (49 LYS N)-(49 LYS CA)-(49 LYS CB)-(49 LYS CG) 150.0 210.0 &rst iat = 761, 763, 765, 768, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 50 GLU CHI1: (50 GLU N)-(50 GLU CA)-(50 GLU CB)-(50 GLU CG) 150.0 210.0 &rst iat = 783, 785, 787, 790, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 51 VAL CHI1: (51 VAL N)-(51 VAL CA)-(51 VAL CB)-(51 VAL CG1) 150.0 210.0 &rst iat = 798, 800, 802, 804, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 52 LYS CHI1: (52 LYS N)-(52 LYS CA)-(52 LYS CB)-(52 LYS CG) -90.0 -30.0 &rst iat = 814, 816, 818, 821, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 53 LYS CHI1: (53 LYS N)-(53 LYS CA)-(53 LYS CB)-(53 LYS CG) -90.0 -30.0 &rst iat = 836, 838, 840, 843, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 54 LYS CHI1: (54 LYS N)-(54 LYS CA)-(54 LYS CB)-(54 LYS CG) 30.0 90.0 &rst iat = 858, 860, 862, 865, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 57 ASP CHI1: (57 ASP N)-(57 ASP CA)-(57 ASP CB)-(57 ASP CG) 150.0 210.0 &rst iat = 902, 904, 906, 909, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 58 PHE CHI1: (58 PHE N)-(58 PHE CA)-(58 PHE CB)-(58 PHE CG) 150.0 210.0 &rst iat = 914, 916, 918, 921, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 59 VAL CHI1: (59 VAL N)-(59 VAL CA)-(59 VAL CB)-(59 VAL CG1) -90.0 -30.0 &rst iat = 934, 936, 938, 940, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 61 GLU CHI1: (61 GLU N)-(61 GLU CA)-(61 GLU CB)-(61 GLU CG) 150.0 210.0 &rst iat = 964, 966, 968, 971, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 63 ASP CHI1: (63 ASP N)-(63 ASP CA)-(63 ASP CB)-(63 ASP CG) 150.0 210.0 &rst iat = 986, 988, 990, 993, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 64 VAL CHI1: (64 VAL N)-(64 VAL CA)-(64 VAL CB)-(64 VAL CG1) -90.0 -30.0 &rst iat = 998, 1000, 1002, 1004, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 65 LEU CHI1: (65 LEU N)-(65 LEU CA)-(65 LEU CB)-(65 LEU CG) 150.0 210.0 &rst iat = 1014, 1016, 1018, 1021, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 67 GLU CHI1: (67 GLU N)-(67 GLU CA)-(67 GLU CB)-(67 GLU CG) 150.0 210.0 &rst iat = 1052, 1054, 1056, 1059, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 68 LEU CHI1: (68 LEU N)-(68 LEU CA)-(68 LEU CB)-(68 LEU CG) -90.0 -30.0 &rst iat = 1067, 1069, 1071, 1074, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 69 SER CHI1: (69 SER N)-(69 SER CA)-(69 SER CB)-(69 SER OG) -90.0 -30.0 &rst iat = 1086, 1088, 1090, 1093, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end
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