NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
15923 |
1z3r   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# 98 LYS H 95 TRP HE1 5.00 (# 14:10 Preassigned 4.11, 4.11 A)
&rst
ixpk= 14, nxpk= 10, iat=1481,1430, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#
# 97 GLN HE22 95 TRP HE1 5.00 (# 15:10 Preassigned 4.79, 4.79 A)
&rst
ixpk= 15, nxpk= 10, iat=1477,1430, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 95 TRP HZ2 95 TRP HE1 4.00 (# 16:10 Preassigned 2.88, 2.88 A)
&rst
ixpk= 16, nxpk= 10, iat=1433,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HD1 95 TRP HE1 4.00 (# 18:10 Preassigned 2.39, 2.39 A)
&rst
ixpk= 18, nxpk= 10, iat=1428,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HA 95 TRP HE1 4.00 (# 20:10 Preassigned 2.44, 2.44 A)
&rst
ixpk= 20, nxpk= 10, iat=1466,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN QG 95 TRP HE1 4.00 (# 21:10 Preassigned 3.93, 4.20 A)
&rst
ixpk= 21, nxpk= 10, iat= -1,1430, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 97 GLN HB- 95 TRP HE1 4.00 (# 22:10 Preassigned 2.77, 3.51 A)
# CHANGED TO HB3
&rst
ixpk= 22, nxpk= 10, iat= 1469,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 95 TRP HE1 5.00 (# 23:10 Preassigned 3.36, 3.89 A)
# CHANGED TO HB2
&rst
ixpk= 23, nxpk= 10, iat= 1172,1430, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU QD2 95 TRP HE1 5.00 (# 24:10 Preassigned 5.79, 6.35 A)
&rst
ixpk= 24, nxpk= 10, iat= -1,1430, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1181,1182,1183,
&end
#
# 29 VAL QG2 95 TRP HE1 4.00 (# 25:10 Preassigned 1.97, 2.70 A)
&rst
ixpk= 25, nxpk= 10, iat= -1,1430, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 91 LEU HG 17 TRP HE1 5.00 (# 29:10 Preassigned 2.80, 2.80 A)
&rst
ixpk= 29, nxpk= 10, iat=1352, 268, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 TRP HZ3 17 TRP HE1 6.00 (# 30:10 Preassigned 5.91, 5.91 A)
&rst
ixpk= 30, nxpk= 10, iat= 275, 268, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 17 TRP HH2 17 TRP HE1 5.00 (# 31:10 Preassigned 5.10, 5.10 A)
&rst
ixpk= 31, nxpk= 10, iat= 273, 268, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU HA 17 TRP HE1 5.00 (# 32:10 Preassigned 4.53, 4.53 A)
&rst
ixpk= 32, nxpk= 10, iat=1347, 268, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 TRP HD1 17 TRP HE1 4.00 (# 37:10 Preassigned 2.56, 2.56 A)
&rst
ixpk= 37, nxpk= 10, iat= 266, 268, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HZ2 17 TRP HE1 5.00 (# 38:10 Preassigned 2.87, 2.87 A)
&rst
ixpk= 38, nxpk= 10, iat= 271, 268, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU QB 17 TRP HE1 5.00 (# 39:10 Preassigned 5.43, 5.47 A)
&rst
ixpk= 39, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1349,1350,
&end
#
# 91 LEU QD2 17 TRP HE1 5.00 (# 40:10 Preassigned 3.49, 4.34 A)
&rst
ixpk= 40, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 42 ARG H 10 CYS H 4.00 (# 46:10 Preassigned 3.74, 3.74 A)
&rst
ixpk= 46, nxpk= 10, iat= 627, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 9 MET HA 10 CYS H 3.00 (# 47:10 Preassigned 2.26, 2.26 A)
&rst
ixpk= 47, nxpk= 10, iat= 133, 148, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 10 CYS HA 10 CYS H 4.00 (# 48:10 Preassigned 2.91, 2.91 A)
&rst
ixpk= 48, nxpk= 10, iat= 150, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 38 THR HB 10 CYS H 4.00 (# 49:10 Unique 7.46, 7.46 A)
#&rst
# ixpk= 49, nxpk= 10, iat= 571, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HA 10 CYS H 5.00 (# 50:10 Preassigned 3.77, 3.77 A)
&rst
ixpk= 50, nxpk= 10, iat= 653, 148, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 41 CYS HB+ 10 CYS H 4.00 (# 51:10 Preassigned 2.74, 3.50 A)
# CHANGED TO CYS HB2
&rst
ixpk= 51, nxpk= 10, iat= 621, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 41 CYS HB- 10 CYS H 4.00 (# 52:10 Preassigned 2.74, 3.50 A)
# CHANGED TO CYS HB3
&rst
ixpk= 52, nxpk= 10, iat= 622, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB+ 10 CYS H 4.00 (# 53:10 Preassigned 2.49, 3.09 A)
# CHANGED TO HB3
&rst
ixpk= 53, nxpk= 10, iat= 153, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB- 10 CYS H 4.00 (# 54:10 Preassigned 2.49, 3.09 A)
# CHANGED TO HB2
&rst
ixpk= 54, nxpk= 10, iat= 152, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 9 MET QB 10 CYS H 4.00 (# 55:10 Preassigned 3.03, 3.53 A)
&rst
ixpk= 55, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 135, 136,
&end
#
# 42 ARG QG 10 CYS H 5.00 (# 57:10 Preassigned 4.51, 4.94 A)
&rst
ixpk= 57, nxpk= 10, iat= -1, 148, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 634, 635,
&end
#
# 48 VAL H 85 ILE H 4.00 (# 62:10 Preassigned 2.59, 2.59 A)
&rst
ixpk= 62, nxpk= 10, iat= 734,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 10-2:63 85 ILE H 5.00 (# 63:10 Single Ambig)
&rst
ixpk= 63, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1267,1234,
&end
#
# 84 ASN HA 85 ILE H 3.00 (# 64:10 Preassigned 2.08, 2.08 A)
&rst
ixpk= 64, nxpk= 10, iat=1236,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 47 ALA HA 85 ILE H 5.00 (# 65:10 Preassigned 4.18, 4.18 A)
&rst
ixpk= 65, nxpk= 10, iat= 726,1248, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 49 ALA HA 85 ILE H 4.00 (# 66:10 Preassigned 3.45, 3.45 A)
&rst
ixpk= 66, nxpk= 10, iat= 752,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 85 ILE HA 85 ILE H 4.00 (# 67:10 Preassigned 2.92, 2.92 A)
&rst
ixpk= 67, nxpk= 10, iat=1250,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HB+ 85 ILE H 4.00 (# 68:10 Preassigned 3.05, 3.17 A)
# CHANGED TO HB2
&rst
ixpk= 68, nxpk= 10, iat= 1238,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 84 ASN HB- 85 ILE H 4.00 (# 69:10 Preassigned 3.05, 3.17 A)
# CHANGED TO HB3
&rst
ixpk= 69, nxpk= 10, iat= 1239,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 85 ILE HB 85 ILE H 4.00 (# 70:10 Preassigned 2.36, 2.36 A)
&rst
ixpk= 70, nxpk= 10, iat=1252,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 85 ILE HG12 85 ILE H 4.00 (# 71:10 Preassigned 3.90, 3.90 A)
&rst
ixpk= 71, nxpk= 10, iat=1258,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 47 ALA QB 85 ILE H 5.00 (# 72:10 Preassigned 4.38, 5.33 A)
&rst
ixpk= 72, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 728, 729, 730,
&end
#
# 85 ILE HG13 85 ILE H 4.00 (# 73:10 Preassigned 2.86, 2.86 A)
&rst
ixpk= 73, nxpk= 10, iat=1259,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 86 ILE HG1- 85 ILE H 4.00 (# 74:10 Unique 4.44, 4.74 A)
# CHANGED TO HG12
&rst
ixpk= 74, nxpk= 10, iat= 1277,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 57 VAL QG2 85 ILE H 5.00 (# 75:10 Preassigned 5.18, 5.72 A)
&rst
ixpk= 75, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 858, 859, 860,
&end
#
# 85 ILE QG2 85 ILE H 5.00 (# 76:10 Preassigned 4.41, 4.57 A)
&rst
ixpk= 76, nxpk= 10, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1254,1255,1256,
&end
#
# 50 HIS H 85 ILE H 5.00 (# 78:10 Preassigned 4.75, 4.75 A)
&rst
ixpk= 78, nxpk= 10, iat= 760,1248, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 93 HIS H 86 ILE H 5.00 (# 91:10 Preassigned 2.87, 2.87 A)
&rst
ixpk= 91, nxpk= 10, iat=1386,1267, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 87 TYR H 86 ILE H 4.00 (# 92:10 Preassigned 4.05, 4.05 A)
&rst
ixpk= 92, nxpk= 10, iat=1286,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 47 ALA HA 86 ILE H 5.00 (# 94:10 Preassigned 4.44, 4.44 A)
&rst
ixpk= 94, nxpk= 10, iat= 726,1267, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 94 GLN HA 86 ILE H 4.00 (# 95:10 Preassigned 3.52, 3.52 A)
&rst
ixpk= 95, nxpk= 10, iat=1405,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 85 ILE HA 86 ILE H 3.00 (# 96:10 Preassigned 1.80, 1.80 A)
&rst
ixpk= 96, nxpk= 10, iat=1250,1267, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 86 ILE HA 86 ILE H 4.00 (# 97:10 Preassigned 3.01, 3.01 A)
&rst
ixpk= 97, nxpk= 10, iat=1269,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 86 ILE HB 86 ILE H 4.00 (# 98:10 Preassigned 2.56, 2.56 A)
&rst
ixpk= 98, nxpk= 10, iat=1271,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 86 ILE HG1+ 86 ILE H 4.00 (# 99:10 Preassigned 2.98, 3.49 A)
# CHANGED TO HG13
&rst
ixpk= 99, nxpk= 10, iat= 1278,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 47 ALA QB 86 ILE H 5.00 (# 100:10 Preassigned 5.03, 5.69 A)
&rst
ixpk= 100, nxpk= 10, iat= -1,1267, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 728, 729, 730,
&end
#
# 21 PRO HG- 86 ILE H 5.00 (# 101:10 Preassigned 4.93, 5.49 A)
# CHANGED TO HG2
&rst
ixpk= 101, nxpk= 10, iat= 343,1267, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 86 ILE HG1- 86 ILE H 4.00 (# 102:10 Preassigned 2.98, 3.49 A)
# CHANGED TO HG12
&rst
ixpk= 102, nxpk= 10, iat= 1277,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.59,
&end
#
# 86 ILE QD1 86 ILE H 5.00 (# 103:10 Preassigned 4.52, 5.00 A)
&rst
ixpk= 103, nxpk= 10, iat= -1,1267, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1280,1281,1282,
&end
#
# 85 ILE QG2 86 ILE H 4.00 (# 104:10 Preassigned 3.46, 4.00 A)
&rst
ixpk= 104, nxpk= 10, iat= -1,1267, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1254,1255,1256,
&end
#
# 48 VAL HA 49 ALA H 3.00 (# 107:10 Preassigned 2.08, 2.08 A)
&rst
ixpk= 107, nxpk= 10, iat= 736, 750, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 49 ALA HA 49 ALA H 4.00 (# 108:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 108, nxpk= 10, iat= 752, 750, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 48 VAL HB 49 ALA H 4.00 (# 110:10 Preassigned 2.69, 2.69 A)
&rst
ixpk= 110, nxpk= 10, iat= 738, 750, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 49 ALA QB 49 ALA H 3.00 (# 111:10 Preassigned 2.41, 2.84 A)
&rst
ixpk= 111, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 754, 755, 756,
&end
#
# 52 ALA QB 49 ALA H 4.00 (# 112:10 Preassigned 3.43, 4.48 A)
&rst
ixpk= 112, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 788, 789, 790,
&end
#
# 48 VAL QG2 49 ALA H 4.00 (# 113:10 Preassigned 3.72, 4.35 A)
&rst
ixpk= 113, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 744, 745, 746,
&end
#
# 57 VAL QG2 49 ALA H 4.00 (# 114:10 Preassigned 4.13, 4.82 A)
&rst
ixpk= 114, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 858, 859, 860,
&end
#
# 92 LYS HB- 86 ILE H 5.00 (# 117:10 Preassigned 3.85, 4.61 A)
# CHANGED TO HB2
&rst
ixpk= 117, nxpk= 10, iat= 1368,1267, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 19 ARG H 18 LYS H 4.00 (# 123:10 Preassigned 2.10, 2.10 A)
&rst
ixpk= 123, nxpk= 10, iat= 304, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL HA 18 LYS H 4.00 (# 124:10 Preassigned 1.97, 1.97 A)
&rst
ixpk= 124, nxpk= 10, iat= 505, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HA 18 LYS H 4.00 (# 125:10 Preassigned 2.02, 2.02 A)
&rst
ixpk= 125, nxpk= 10, iat= 260, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 LYS HA 18 LYS H 4.00 (# 126:10 Preassigned 2.96, 2.96 A)
&rst
ixpk= 126, nxpk= 10, iat= 284, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HB+ 18 LYS H 5.00 (# 127:10 Preassigned 3.16, 3.61 A)
# CHANGED TO HB3 ( I MAY HAVE THESE BACKWARDS)
&rst
ixpk= 127, nxpk= 10, iat= 263, 282, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 17 TRP HB- 18 LYS H 5.00 (# 128:10 Preassigned 3.16, 3.61 A)
# CHANGED TO HB2
&rst
ixpk= 128, nxpk= 10, iat= 262, 282, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 18 LYS QB 18 LYS H 4.00 (# 129:10 Preassigned 2.51, 2.97 A)
&rst
ixpk= 129, nxpk= 10, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 286, 287,
&end
#
# 18 LYS HG- 18 LYS H 5.00 (# 130:10 Preassigned 4.25, 4.45 A)
# CHANGED TO HG2
&rst
ixpk= 130, nxpk= 10, iat= 289, 282, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 34 ALA H 18 LYS H 4.00 (# 131:10 Preassigned 3.14, 3.14 A)
&rst
ixpk= 131, nxpk= 10, iat= 519, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL QG1 18 LYS H 5.00 (# 132:10 Preassigned 2.89, 3.83 A)
&rst
ixpk= 132, nxpk= 10, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 509, 510, 511,
&end
#
# 84 ASN H 95 TRP H 4.00 (# 141:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 141, nxpk= 10, iat=1234,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HA 95 TRP H 4.00 (# 142:10 Preassigned 2.98, 2.98 A)
&rst
ixpk= 142, nxpk= 10, iat=1422,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 94 GLN HA 95 TRP H 3.00 (# 143:10 Preassigned 2.17, 2.17 A)
&rst
ixpk= 143, nxpk= 10, iat=1405,1420, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 85 ILE HA 95 TRP H 4.00 (# 144:10 Preassigned 3.22, 3.22 A)
&rst
ixpk= 144, nxpk= 10, iat=1250,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HB+ 95 TRP H 4.00 (# 145:10 Preassigned 2.40, 2.55 A)
# CHANGED TO HB2
&rst
ixpk= 145, nxpk= 10, iat= 1424,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 95 TRP HB- 95 TRP H 4.00 (# 146:10 Preassigned 2.40, 2.55 A)
# CHANGED TO HB3
&rst
ixpk= 146, nxpk= 10, iat= 1425,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 94 GLN QG 95 TRP H 4.00 (# 147:10 Preassigned 4.25, 4.91 A)
&rst
ixpk= 147, nxpk= 10, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1410,1411,
&end
#
# 94 GLN QB 95 TRP H 4.00 (# 148:10 Preassigned 3.91, 4.29 A)
&rst
ixpk= 148, nxpk= 10, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1407,1408,
&end
#
# 86 ILE HB 95 TRP H 4.00 (# 150:10 Preassigned 4.26, 4.26 A)
# BIN 4.3
&rst
ixpk= 150, nxpk= 10, iat=1271,1420, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60, &end
#
# 85 ILE QG2 95 TRP H 5.00 (# 151:10 Preassigned 5.37, 6.20 A)
&rst
ixpk= 151, nxpk= 10, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1254,1255,1256,
&end
#
# 59 MET H 60 LEU H 6.00 (# 153:10 Preassigned 4.10, 4.10 A)
&rst
ixpk= 153, nxpk= 10, iat= 874, 891, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 59 MET HA 60 LEU H 3.00 (# 154:10 Preassigned 2.28, 2.28 A)
&rst
ixpk= 154, nxpk= 10, iat= 876, 891, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 60 LEU HA 60 LEU H 4.00 (# 155:10 Preassigned 2.76, 2.76 A)
&rst
ixpk= 155, nxpk= 10, iat= 893, 891, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 58 ALA HA 60 LEU H 5.00 (# 156:10 Preassigned 5.19, 5.19 A)
&rst
ixpk= 156, nxpk= 10, iat= 866, 891, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 59 MET QG 60 LEU H 5.00 (# 157:10 Preassigned 4.66, 5.01 A)
&rst
ixpk= 157, nxpk= 10, iat= -1, 891, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 881, 882,
&end
#
# 59 MET HB- 60 LEU H 4.00 (# 158:10 Preassigned 3.96, 4.29 A)
# CHANGED TO MET59 HB2
&rst
ixpk= 158, nxpk= 10, iat= 878, 891, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60,
&end
#
# 60 LEU HB+ 60 LEU H 3.00 (# 159:10 Preassigned 2.10, 2.70 A)
# CHANGED TO L60 HB2
&rst
ixpk= 159, nxpk= 10, iat= 895, 891, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 60 LEU HB- 60 LEU H 4.00 (# 160:10 Preassigned 2.10, 2.70 A)
# CHANGED TO L60 HB3
&rst
ixpk= 160, nxpk= 10, iat= 896, 891, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 58 ALA QB 60 LEU H 4.00 (# 161:10 Preassigned 3.97, 4.80 A)
&rst
ixpk= 161, nxpk= 10, iat= -1, 891, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 868, 869, 870,
&end
#
# 60 LEU QD2 60 LEU H 4.00 (# 162:10 Preassigned 4.59, 5.01 A)
&rst
ixpk= 162, nxpk= 10, iat= -1, 891, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 904, 905, 906,
&end
#
# 61 ILE QD1 60 LEU H 4.00 (# 163:10 Preassigned 4.46, 5.44 A)
# BIN MEthyl 4.8 to 5.2
&rst
ixpk= 163, nxpk= 10, iat= -1, 891, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.50,
igr1= 923, 924, 925,
&end
#
# 61 ILE H 60 LEU H 5.00 (# 165:10 Preassigned 4.74, 4.74 A)
&rst
ixpk= 165, nxpk= 10, iat= 910, 891, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 86 ILE HA 46 ARG H 4.00 (# 173:10 Preassigned 4.27, 4.27 A)
# BIN 5
&rst
ixpk= 173, nxpk= 10, iat=1269, 700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30, &end
#
# 47 ALA H 46 ARG H 4.00 (# 179:10 Preassigned 4.23, 4.23 A)
&rst
ixpk= 179, nxpk= 10, iat= 724, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 45 VAL H 46 ARG H 5.00 (# 180:10 Preassigned 4.64, 4.64 A)
&rst
ixpk= 180, nxpk= 10, iat= 684, 700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 45 VAL HA 46 ARG H 3.00 (# 181:10 Preassigned 2.27, 2.27 A)
&rst
ixpk= 181, nxpk= 10, iat= 686, 700, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 46 ARG HA 46 ARG H 4.00 (# 182:10 Preassigned 2.85, 2.85 A)
&rst
ixpk= 182, nxpk= 10, iat= 702, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 88 VAL HA 46 ARG H 4.00 (# 183:10 Preassigned 4.02, 4.02 A)
&rst
ixpk= 183, nxpk= 10, iat=1309, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HB+ 46 ARG H 4.00 (# 184:10 Preassigned 2.82, 3.36 A)
# CHANGED TO HB3
&rst
ixpk= 184, nxpk= 10, iat= 1291, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HB+ 46 ARG H 5.00 (# 185:10 Preassigned 3.46, 3.74 A)
# CHANGE TO ARG HB3
&rst
ixpk= 185, nxpk= 10, iat= 705, 700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 46 ARG HB- 46 ARG H 4.00 (# 186:10 Preassigned 3.46, 3.74 A)
# CHANGE TO ARG HB2
&rst
ixpk= 186, nxpk= 10, iat= 704, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HG+ 46 ARG H 4.00 (# 187:10 Preassigned 2.90, 3.27 A)
# CHANGED TO R46 HG2
&rst
ixpk= 187, nxpk= 10, iat= 707, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HG- 46 ARG H 4.00 (# 188:10 Preassigned 2.90, 3.27 A)
# CHANGED TO R46 HG3
&rst
ixpk= 188, nxpk= 10, iat= 708, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE QG2 46 ARG H 3.00 (# 189:10 Preassigned 3.46, 4.34 A)
# BIN METHYL
&rst
ixpk= 189, nxpk= 10, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
igr1=1273,1274,1275,
&end
#
# 86 ILE H 87 TYR H 4.00 (# 191:10 Preassigned 4.05, 4.05 A)
&rst
ixpk= 191, nxpk= 10, iat=1267,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 88 VAL H 87 TYR H 5.00 (# 195:10 Preassigned 4.44, 4.44 A)
&rst
ixpk= 195, nxpk= 10, iat=1307,1286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 87 TYR HA 87 TYR H 4.00 (# 198:10 Preassigned 2.98, 2.98 A)
&rst
ixpk= 198, nxpk= 10, iat=1288,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 86 ILE HA 87 TYR H 3.00 (# 199:10 Preassigned 1.74, 1.74 A)
&rst
ixpk= 199, nxpk= 10, iat=1269,1286, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 46 ARG HG- 87 TYR H 4.00 (# 200:10 Preassigned 3.61, 3.72 A)
# CHANGED TO R46 HG3
&rst
ixpk= 200, nxpk= 10, iat= 708,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE QG2 87 TYR H 3.00 (# 201:10 Preassigned 2.62, 3.36 A)
&rst
ixpk= 201, nxpk= 10, iat= -1,1286, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1273,1274,1275,
&end
#
# 88 VAL QG2 46 ARG H 5.00 (# 202:10 Preassigned 4.80, 5.40 A)
&rst
ixpk= 202, nxpk= 10, iat= -1, 700, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1317,1318,1319,
&end
#
# 86 ILE HA 93 HIS H 5.00 (# 204:10 Preassigned 4.68, 4.68 A)
&rst
ixpk= 204, nxpk= 10, iat=1269,1386, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 92 LYS HG3 93 HIS H 4.00 (# 205:10 Preassigned 3.81, 3.81 A)
&rst
ixpk= 205, nxpk= 10, iat=1372,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HD2 87 TYR H 5.00 (# 206:10 Preassigned 2.76, 2.76 A)
&rst
ixpk= 206, nxpk= 10, iat=1303,1286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 87 TYR HB+ 87 TYR H 4.00 (# 207:10 Preassigned 2.36, 2.99 A)
# CHANGED TO HB3
&rst
ixpk= 207, nxpk= 10, iat= 1291,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 87 TYR HB- 87 TYR H 4.00 (# 208:10 Preassigned 2.36, 2.99 A)
# CHANGED TO HB2
&rst
ixpk= 208, nxpk= 10, iat= 1290,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HG+ 87 TYR H 4.00 (# 209:10 Preassigned 3.61, 3.72 A)
# CHANGED TO R46 HG2
&rst
ixpk= 209, nxpk= 10, iat= 707,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE H 93 HIS H 4.00 (# 215:10 Preassigned 2.87, 2.87 A)
&rst
ixpk= 215, nxpk= 10, iat=1267,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 92 LYS H 93 HIS H 5.00 (# 216:10 Preassigned 4.15, 4.15 A)
&rst
ixpk= 216, nxpk= 10, iat=1364,1386, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 TRP HZ2 93 HIS H 6.00 (# 217:10 Preassigned 2.78, 2.78 A)
&rst
ixpk= 217, nxpk= 10, iat= 271,1386, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 92 LYS HA 93 HIS H 3.00 (# 218:10 Preassigned 1.90, 1.90 A)
&rst
ixpk= 218, nxpk= 10, iat=1366,1386, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 93 HIS HA 93 HIS H 4.00 (# 219:10 Preassigned 3.01, 3.01 A)
&rst
ixpk= 219, nxpk= 10, iat=1388,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 85 ILE HA 93 HIS H 5.00 (# 220:10 Preassigned 3.96, 3.96 A)
&rst
ixpk= 220, nxpk= 10, iat=1250,1386, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 93 HIS HB+ 93 HIS H 4.00 (# 221:10 Preassigned 3.03, 3.18 A)
# CHANGED TO HB2
&rst
ixpk= 221, nxpk= 10, iat= 1390,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 93 HIS HB- 93 HIS H 4.00 (# 222:10 Preassigned 3.03, 3.18 A)
# CHANGED TO HB3
&rst
ixpk= 222, nxpk= 10, iat= 1391,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE HB 93 HIS H 4.00 (# 223:10 Preassigned 3.66, 3.66 A)
&rst
ixpk= 223, nxpk= 10, iat=1271,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 92 LYS HB+ 93 HIS H 4.00 (# 224:10 Preassigned 2.59, 3.17 A)
# CHANGED TO HB3
&rst
ixpk= 224, nxpk= 10, iat= 1369,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HB- 93 HIS H 4.00 (# 225:10 Preassigned 2.59, 3.17 A)
# CHANGED TO HB2
&rst
ixpk= 225, nxpk= 10, iat= 1368,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 86 ILE QG2 93 HIS H 5.00 (# 226:10 Preassigned 4.40, 5.18 A)
&rst
ixpk= 226, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1273,1274,1275,
&end
#
# 85 ILE QG2 93 HIS H 4.00 (# 227:10 Preassigned 3.71, 4.37 A)
&rst
ixpk= 227, nxpk= 10, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1254,1255,1256,
&end
#
# 18 LYS H 34 ALA H 4.00 (# 231:10 Preassigned 3.14, 3.14 A)
&rst
ixpk= 231, nxpk= 10, iat= 282, 519, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 LYS QB 34 ALA H 4.00 (# 234:10 Preassigned 3.31, 3.51 A)
&rst
ixpk= 234, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 286, 287,
&end
#
# 33 VAL QG2 34 ALA H 4.00 (# 235:10 Preassigned 4.09, 4.54 A)
&rst
ixpk= 235, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 513, 514, 515,
&end
#
# 33 VAL QG1 34 ALA H 4.00 (# 236:10 Preassigned 3.29, 4.10 A)
&rst
ixpk= 236, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 16 THR H 34 ALA H 4.00 (# 242:10 Preassigned 3.15, 3.15 A)
&rst
ixpk= 242, nxpk= 10, iat= 244, 519, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL HA 34 ALA H 3.00 (# 243:10 Preassigned 2.16, 2.16 A)
&rst
ixpk= 243, nxpk= 10, iat= 505, 519, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL HB 34 ALA H 4.00 (# 245:10 Preassigned 2.48, 2.48 A)
&rst
ixpk= 245, nxpk= 10, iat= 507, 519, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 34 ALA QB 34 ALA H 3.00 (# 246:10 Preassigned 2.90, 3.43 A)
&rst
ixpk= 246, nxpk= 10, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 523, 524, 525,
&end
#
# 76 GLU H 77 MET H 5.00 (# 248:10 Preassigned 3.87, 3.87 A)
&rst
ixpk= 248, nxpk= 10, iat=1119,1134, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 76 GLU HA 77 MET H 3.00 (# 249:10 Preassigned 2.11, 2.11 A)
&rst
ixpk= 249, nxpk= 10, iat=1121,1134, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 28 THR HB 77 MET H 4.00 (# 250:10 Preassigned 3.35, 3.35 A)
&rst
ixpk= 250, nxpk= 10, iat= 429,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 76 GLU QG 77 MET H 4.00 (# 251:10 Preassigned 2.26, 2.39 A)
&rst
ixpk= 251, nxpk= 10, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1126,1127,
&end
#
# 77 MET HG+ 77 MET H 4.00 (# 252:10 Preassigned 2.81, 3.06 A)
# CHANGED TO HG2
&rst
ixpk= 252, nxpk= 10, iat= 1141,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 77 MET HG- 77 MET H 4.00 (# 253:10 Preassigned 2.81, 3.06 A)
# CHANGED TO HG3
&rst
ixpk= 253, nxpk= 10, iat= 1142,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 61 ILE HG12 77 MET H 5.00 (# 254:10 Preassigned 3.58, 3.58 A)
&rst
ixpk= 254, nxpk= 10, iat= 920,1134, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 29 VAL HB 77 MET H 4.00 (# 255:10 Preassigned 3.62, 3.62 A)
&rst
ixpk= 255, nxpk= 10, iat= 443,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 30 VAL QG1 77 MET H 4.00 (# 256:10 Preassigned 4.12, 4.72 A)
&rst
ixpk= 256, nxpk= 10, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 61 ILE QD1 77 MET H 5.00 (# 257:10 Preassigned 5.67, 5.95 A)
&rst
ixpk= 257, nxpk= 10, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 923, 924, 925,
&end
#
# 75 ILE QG2 77 MET H 5.00 (# 258:10 Preassigned 3.94, 4.55 A)
&rst
ixpk= 258, nxpk= 10, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1106,1107,1108,
&end
#
# 29 VAL QG2 77 MET H 5.00 (# 259:10 Preassigned 4.92, 5.45 A)
&rst
ixpk= 259, nxpk= 10, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 449, 450, 451,
&end
#
# 29 VAL QG1 77 MET H 5.00 (# 260:10 Preassigned 4.87, 5.48 A)
&rst
ixpk= 260, nxpk= 10, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 445, 446, 447,
&end
#
# 95 TRP H 84 ASN H 4.00 (# 263:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 263, nxpk= 10, iat=1420,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN H 84 ASN H 4.00 (# 265:10 Preassigned 4.14, 4.14 A)
&rst
ixpk= 265, nxpk= 10, iat=1464,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HD21 84 ASN H 5.00 (# 266:10 Preassigned 3.89, 3.89 A)
&rst
ixpk= 266, nxpk= 10, iat=1243,1234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 84 ASN HA 84 ASN H 4.00 (# 267:10 Preassigned 2.83, 2.83 A)
&rst
ixpk= 267, nxpk= 10, iat=1236,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 83 ASP HA 84 ASN H 3.00 (# 268:10 Preassigned 2.32, 2.32 A)
&rst
ixpk= 268, nxpk= 10, iat=1224,1234, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 84 ASN HB+ 84 ASN H 4.00 (# 270:10 Preassigned 3.83, 3.95 A)
# CHANGED TO HB2
&rst
ixpk= 270, nxpk= 10, iat= 1238,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 83 ASP QB 84 ASN H 4.00 (# 271:10 Preassigned 4.09, 4.22 A)
&rst
ixpk= 271, nxpk= 10, iat= -1,1234, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1226,1227,
&end
#
# 84 ASN HB- 84 ASN H 4.00 (# 272:10 Preassigned 3.83, 3.95 A)
# CHANGED TO HB3
&rst
ixpk= 272, nxpk= 10, iat= 1239,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU QD2 84 ASN H 5.00 (# 273:10 Preassigned 6.20, 7.24 A)
&rst
ixpk= 273, nxpk= 10, iat= -1,1234, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1181,1182,1183,
&end
#
# 30 VAL H 24 SER H 4.00 (# 274:10 Preassigned 4.00, 4.00 A)
&rst
ixpk= 274, nxpk= 10, iat= 455, 378, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 26 HIS H 24 SER H 6.00 (# 275:10 Preassigned 3.13, 3.13 A)
&rst
ixpk= 275, nxpk= 10, iat= 396, 378, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 29 VAL HA 24 SER H 4.00 (# 277:10 Preassigned 3.30, 3.30 A)
&rst
ixpk= 277, nxpk= 10, iat= 441, 378, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 23 ASP QB 24 SER H 4.00 (# 278:10 Preassigned 3.58, 3.90 A)
&rst
ixpk= 278, nxpk= 10, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 370, 371,
&end
#
# 22 THR HG2 24 SER H 5.00 (# 279:10 Preassigned 5.18, 6.18 A)
&rst
ixpk= 279, nxpk= 10, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 358, 359, 360,
&end
#
# 30 VAL QG2 24 SER H 4.00 (# 280:10 Preassigned 3.19, 4.31 A)
&rst
ixpk= 280, nxpk= 10, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 465, 466, 467,
&end
#
# 28 THR H 24 SER H 5.00 (# 283:10 Preassigned 2.77, 2.77 A)
&rst
ixpk= 283, nxpk= 10, iat= 425, 378, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 25 GLY HA2 24 SER H 5.00 (# 284:10 Preassigned 4.96, 4.96 A)
&rst
ixpk= 284, nxpk= 10, iat= 391, 378, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 24 SER HA 24 SER H 4.00 (# 285:10 Preassigned 2.86, 2.86 A)
&rst
ixpk= 285, nxpk= 10, iat= 380, 378, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 SER QB 24 SER H 4.00 (# 286:10 Preassigned 2.44, 2.97 A)
&rst
ixpk= 286, nxpk= 10, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 382, 383,
&end
#
# 30 VAL QG1 24 SER H 4.00 (# 287:10 Preassigned 3.72, 4.79 A)
&rst
ixpk= 287, nxpk= 10, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 29 VAL QG2 24 SER H 5.00 (# 288:10 Preassigned 4.51, 5.19 A)
&rst
ixpk= 288, nxpk= 10, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 449, 450, 451,
&end
#
# 76 GLU H 29 VAL H 5.00 (# 292:10 Preassigned 6.03, 6.03 A)
# REMOVED
#&rst
# ixpk= 292, nxpk= 10, iat=1119, 439, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 30 VAL H 29 VAL H 4.00 (# 294:10 Preassigned 4.23, 4.23 A)
&rst
ixpk= 294, nxpk= 10, iat= 455, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HA 29 VAL H 3.00 (# 295:10 Preassigned 2.52, 2.52 A)
&rst
ixpk= 295, nxpk= 10, iat= 427, 439, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 29 VAL HA 29 VAL H 4.00 (# 296:10 Preassigned 2.97, 2.97 A)
&rst
ixpk= 296, nxpk= 10, iat= 441, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HB 29 VAL H 3.00 (# 297:10 Preassigned 2.59, 2.59 A)
&rst
ixpk= 297, nxpk= 10, iat= 429, 439, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 76 GLU QG 29 VAL H 4.00 (# 298:10 Preassigned 2.98, 3.02 A)
&rst
ixpk= 298, nxpk= 10, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1126,1127,
&end
#
# 29 VAL HB 29 VAL H 3.00 (# 299:10 Preassigned 2.64, 2.64 A)
&rst
ixpk= 299, nxpk= 10, iat= 443, 439, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 29 VAL QG2 29 VAL H 4.00 (# 300:10 Preassigned 2.86, 3.57 A)
&rst
ixpk= 300, nxpk= 10, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 29 VAL QG1 29 VAL H 5.00 (# 301:10 Preassigned 4.34, 4.56 A)
&rst
ixpk= 301, nxpk= 10, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 445, 446, 447,
&end
#
# 12 LYS H 13 ALA H 4.00 (# 303:10 Preassigned 2.66, 2.66 A)
&rst
ixpk= 303, nxpk= 10, iat= 170, 192, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 14 LYS H 13 ALA H 4.00 (# 304:10 Preassigned 2.89, 2.89 A)
&rst
ixpk= 304, nxpk= 10, iat= 202, 192, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 13 ALA HA 13 ALA H 4.00 (# 306:10 Preassigned 2.94, 2.94 A)
&rst
ixpk= 306, nxpk= 10, iat= 194, 192, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 11 ASP HA 13 ALA H 5.00 (# 307:10 Preassigned 3.79, 3.79 A)
&rst
ixpk= 307, nxpk= 10, iat= 160, 192, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 LYS HA 13 ALA H 5.00 (# 308:10 Preassigned 3.57, 3.57 A)
&rst
ixpk= 308, nxpk= 10, iat= 172, 192, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 LYS QB 13 ALA H 4.00 (# 309:10 Preassigned 2.61, 3.18 A)
&rst
ixpk= 309, nxpk= 10, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 174, 175,
&end
#
# 12 LYS QG 13 ALA H 4.00 (# 310:10 Preassigned 4.11, 4.41 A)
# BIN
&rst
ixpk= 310, nxpk= 10, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr1= 177, 178,
&end
#
# 13 ALA QB 13 ALA H 3.00 (# 311:10 Preassigned 2.51, 2.94 A)
&rst
ixpk= 311, nxpk= 10, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 196, 197, 198,
&end
#
# 14 LYS HG+ 13 ALA H 5.00 (# 312:10 Preassigned 4.45, 5.31 A)
&rst
ixpk= 312, nxpk= 10, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 209, 210,
&end
#
# 79 LEU QD2 78 GLN H 5.00 (# 315:10 Preassigned 5.40, 5.84 A)
# SD
#&rst
# ixpk= 315, nxpk= 10, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
#igr1=1181,1182,1183,
#&end
#
# 61 ILE H 78 GLN H 4.00 (# 317:10 Preassigned 4.12, 4.12 A)
&rst
ixpk= 317, nxpk= 10, iat= 910,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 59 MET H 78 GLN H 4.00 (# 318:10 Preassigned 2.96, 2.96 A)
&rst
ixpk= 318, nxpk= 10, iat= 874,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HA 78 GLN H 3.00 (# 319:10 Preassigned 2.28, 2.28 A)
&rst
ixpk= 319, nxpk= 10, iat=1136,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 58 ALA HA 78 GLN H 5.00 (# 320:10 Preassigned 4.35, 4.35 A)
&rst
ixpk= 320, nxpk= 10, iat= 866,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 78 GLN HG2 78 GLN H 5.00 (# 321:10 Preassigned 4.31, 4.31 A)
&rst
ixpk= 321, nxpk= 10, iat=1158,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 78 GLN HB+ 78 GLN H 3.00 (# 322:10 Preassigned 2.51, 2.74 A)
# CHANGED TO HB3
&rst
ixpk= 322, nxpk= 10, iat= 1156,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 77 MET HB+ 78 GLN H 3.00 (# 323:10 Preassigned 2.88, 3.38 A)
# CHANGED TO HB3
# BIN to 4
&rst
ixpk= 323, nxpk= 10, iat= 1139,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 77 MET HB- 78 GLN H 3.00 (# 324:10 Preassigned 2.88, 3.38 A)
# CHANGED TO HB2
&rst
ixpk= 324, nxpk= 10, iat= 1138,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 58 ALA QB 78 GLN H 4.00 (# 325:10 Preassigned 4.56, 5.54 A)
# BIN 5
&rst
ixpk= 325, nxpk= 10, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.20,
igr1= 868, 869, 870,
&end
#
# 61 ILE QD1 78 GLN H 4.00 (# 326:10 Preassigned 3.41, 3.87 A)
&rst
ixpk= 326, nxpk= 10, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 923, 924, 925,
&end
#
# 10 CYS H 42 ARG H 5.00 (# 330:10 Preassigned 3.74, 3.74 A)
&rst
ixpk= 330, nxpk= 10, iat= 148, 627, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 8 THR H 42 ARG H 5.00 (# 331:10 Preassigned 4.42, 4.42 A)
&rst
ixpk= 331, nxpk= 10, iat= 117, 627, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 41 CYS HA 42 ARG H 3.00 (# 332:10 Preassigned 2.06, 2.06 A)
&rst
ixpk= 332, nxpk= 10, iat= 619, 627, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 42 ARG HA 42 ARG H 4.00 (# 333:10 Preassigned 2.89, 2.89 A)
&rst
ixpk= 333, nxpk= 10, iat= 629, 627, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 41 CYS HB+ 42 ARG H 4.00 (# 334:10 Preassigned 2.36, 2.95 A)
# CHANGED TO CYS HB2
&rst
ixpk= 334, nxpk= 10, iat= 621, 627, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 7 TYR HB+ 42 ARG H 4.00 (# 335:10 Preassigned 2.69, 3.19 A)
# CHANGED TO HB3
&rst
ixpk= 335, nxpk= 10, iat= 101, 627, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 41 CYS HB- 42 ARG H 4.00 (# 336:10 Preassigned 2.36, 2.95 A)
# CHANGED TO CYS HB3
&rst
ixpk= 336, nxpk= 10, iat= 622, 627, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 40 PRO HG+ 42 ARG H 3.00 (# 337:10 Preassigned 4.37, 5.07 A)
#&rst
# ixpk= 337, nxpk= 10, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
#igr1= 607, 608,
#&end
#
# 7 TYR HB- 42 ARG H 5.00 (# 338:10 Preassigned 2.69, 3.19 A)
# CHANGED TO HB2
&rst
ixpk= 338, nxpk= 10, iat= 100, 627, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 66 THR HG2 42 ARG H 5.00 (# 339:10 Preassigned 3.68, 4.67 A)
&rst
ixpk= 339, nxpk= 10, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 991, 992, 993,
&end
#
# 16 THR H 17 TRP H 5.00 (# 344:10 Preassigned 4.35, 4.35 A)
&rst
ixpk= 344, nxpk= 10, iat= 244, 258, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 16 THR HG2 17 TRP H 4.00 (# 347:10 Preassigned 4.39, 4.92 A)
&rst
ixpk= 347, nxpk= 10, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 250, 251, 252,
&end
#
# 58 ALA QB 57 VAL H 5.00 (# 349:10 Preassigned 4.93, 5.38 A)
&rst
ixpk= 349, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 868, 869, 870,
&end
#
# 47 ALA H 57 VAL H 4.00 (# 351:10 Preassigned 3.59, 3.59 A)
&rst
ixpk= 351, nxpk= 10, iat= 724, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 56 ASP H 57 VAL H 5.00 (# 352:10 Preassigned 4.23, 4.23 A)
&rst
ixpk= 352, nxpk= 10, iat= 836, 848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 58 ALA H 57 VAL H 4.00 (# 353:10 Preassigned 2.73, 2.73 A)
&rst
ixpk= 353, nxpk= 10, iat= 864, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 56 ASP HA 57 VAL H 3.00 (# 354:10 Preassigned 2.10, 2.10 A)
&rst
ixpk= 354, nxpk= 10, iat= 838, 848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 57 VAL HA 57 VAL H 4.00 (# 356:10 Preassigned 2.89, 2.89 A)
&rst
ixpk= 356, nxpk= 10, iat= 850, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 56 ASP HB+ 57 VAL H 5.00 (# 357:10 Preassigned 4.26, 4.34 A)
# CHANGED TO D56 HB2
&rst
ixpk= 357, nxpk= 10, iat= 840, 848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 56 ASP HB- 57 VAL H 5.00 (# 358:10 Preassigned 4.26, 4.34 A)
# CHANGED TO D56 HB3
&rst
ixpk= 358, nxpk= 10, iat= 841, 848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 57 VAL HB 57 VAL H 5.00 (# 359:10 Preassigned 3.57, 3.57 A)
&rst
ixpk= 359, nxpk= 10, iat= 852, 848, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 47 ALA QB 57 VAL H 5.00 (# 360:10 Preassigned 3.75, 4.62 A)
&rst
ixpk= 360, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 728, 729, 730,
&end
#
# 57 VAL QG1 57 VAL H 4.00 (# 361:10 Preassigned 2.35, 3.15 A)
&rst
ixpk= 361, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 854, 855, 856,
&end
#
# 55 VAL QQG 57 VAL H 4.00 (# 362:10 Preassigned 4.36, 6.48 A)
&rst
ixpk= 362, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 57 VAL QG2 57 VAL H 3.00 (# 363:10 Preassigned 2.43, 3.25 A)
&rst
ixpk= 363, nxpk= 10, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 858, 859, 860,
&end
#
# 17 TRP HD1 17 TRP H 5.00 (# 368:10 Preassigned 3.08, 3.08 A)
&rst
ixpk= 368, nxpk= 10, iat= 266, 258, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 TRP HA 17 TRP H 4.00 (# 369:10 Preassigned 2.77, 2.77 A)
&rst
ixpk= 369, nxpk= 10, iat= 260, 258, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 16 THR HA 17 TRP H 3.00 (# 370:10 Preassigned 2.52, 2.52 A)
&rst
ixpk= 370, nxpk= 10, iat= 246, 258, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 16 THR HB 17 TRP H 3.00 (# 372:10 Preassigned 2.70, 2.70 A)
&rst
ixpk= 372, nxpk= 10, iat= 248, 258, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 17 TRP HB+ 17 TRP H 4.00 (# 373:10 Preassigned 2.28, 2.90 A)
# CHANGED TO HB3
&rst
ixpk= 373, nxpk= 10, iat= 263, 258, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 17 TRP HB- 17 TRP H 4.00 (# 374:10 Preassigned 2.28, 2.90 A)
# CHANGED TO HB2
&rst
ixpk= 374, nxpk= 10, iat= 262, 258, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 91 LEU QD1 17 TRP H 4.00 (# 375:10 Preassigned 2.86, 3.86 A)
&rst
ixpk= 375, nxpk= 10, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 17 TRP H 4.00 (# 376:10 Preassigned 3.22, 3.95 A)
&rst
ixpk= 376, nxpk= 10, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1358,1359,1360,
&end
#
# 74 PHE H 33 VAL H 5.00 (# 379:10 Preassigned 3.94, 3.94 A)
&rst
ixpk= 379, nxpk= 10, iat=1080, 503, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 32 GLU HA 33 VAL H 3.00 (# 380:10 Preassigned 2.57, 2.57 A)
&rst
ixpk= 380, nxpk= 10, iat= 490, 503, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL HA 33 VAL H 4.00 (# 381:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 381, nxpk= 10, iat= 505, 503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 74 PHE HA 33 VAL H 4.00 (# 382:10 Preassigned 4.00, 4.00 A)
&rst
ixpk= 382, nxpk= 10, iat=1082, 503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 73 GLY HA+ 33 VAL H 4.00 (# 384:10 Preassigned 2.28, 2.80 A)
# CHANGED TO HA3
&rst
ixpk= 384, nxpk= 10, iat= 1076, 503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 73 GLY HA- 33 VAL H 5.00 (# 385:10 Preassigned 2.28, 2.80 A)
# CHANGED TO HA2
&rst
ixpk= 385, nxpk= 10, iat= 1075, 503, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 33 VAL HB 33 VAL H 5.00 (# 386:10 Preassigned 4.15, 4.15 A)
&rst
ixpk= 386, nxpk= 10, iat= 507, 503, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 32 GLU QB 33 VAL H 4.00 (# 387:10 Preassigned 3.61, 3.68 A)
&rst
ixpk= 387, nxpk= 10, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 492, 493,
&end
#
# 32 GLU HG+ 33 VAL H 4.00 (# 388:10 Preassigned 1.78, 2.16 A)
# CHANGED TO GLU32 HG2
&rst
ixpk= 388, nxpk= 10, iat= 495, 503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 18 LYS QB 33 VAL H 5.00 (# 389:10 Preassigned 3.24, 4.09 A)
&rst
ixpk= 389, nxpk= 10, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 286, 287,
&end
#
# 33 VAL QG2 33 VAL H 3.00 (# 390:10 Preassigned 3.19, 3.63 A)
&rst
ixpk= 390, nxpk= 10, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 513, 514, 515,
&end
#
# 33 VAL QG1 33 VAL H 4.00 (# 391:10 Preassigned 4.18, 4.67 A)
&rst
ixpk= 391, nxpk= 10, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 33 VAL H 32 GLU H 5.00 (# 399:10 Preassigned 4.31, 4.31 A)
&rst
ixpk= 399, nxpk= 10, iat= 503, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 18 LYS H 32 GLU H 5.00 (# 400:10 Preassigned 4.30, 4.30 A)
&rst
ixpk= 400, nxpk= 10, iat= 282, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 19 ARG H 32 GLU H 4.00 (# 401:10 Preassigned 2.82, 2.82 A)
&rst
ixpk= 401, nxpk= 10, iat= 304, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 31 MET H 32 GLU H 6.00 (# 402:10 Preassigned 4.27, 4.27 A)
&rst
ixpk= 402, nxpk= 10, iat= 471, 488, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 32 GLU HA 32 GLU H 4.00 (# 403:10 Preassigned 2.80, 2.80 A)
&rst
ixpk= 403, nxpk= 10, iat= 490, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 19 ARG HA 32 GLU H 5.00 (# 404:10 Preassigned 4.25, 4.25 A)
&rst
ixpk= 404, nxpk= 10, iat= 306, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 MET HA 32 GLU H 3.00 (# 405:10 Preassigned 2.44, 2.44 A)
&rst
ixpk= 405, nxpk= 10, iat= 473, 488, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 21 PRO HA 32 GLU H 5.00 (# 406:10 Preassigned 5.02, 5.02 A)
&rst
ixpk= 406, nxpk= 10, iat= 348, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 MET HG+ 32 GLU H 5.00 (# 407:10 Preassigned 3.80, 4.11 A)
# CHANGED TO MET HG2
&rst
ixpk= 407, nxpk= 10, iat= 478, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 31 MET HB+ 32 GLU H 4.00 (# 408:10 Preassigned 2.66, 3.22 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 408, nxpk= 10, iat= 475, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 31 MET HG- 32 GLU H 4.00 (# 409:10 Preassigned 3.80, 4.11 A)
# CHANGED TO MET HG3
&rst
ixpk= 409, nxpk= 10, iat= 479, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG HB- 32 GLU H 4.00 (# 410:10 Preassigned 2.55, 3.28 A)
# CHANGED TO ARG HB2
&rst
ixpk= 410, nxpk= 10, iat= 308, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 31 MET HB- 32 GLU H 4.00 (# 411:10 Preassigned 2.66, 3.22 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 411, nxpk= 10, iat= 476, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 18 LYS QB 32 GLU H 5.00 (# 412:10 Preassigned 5.16, 5.94 A)
&rst
ixpk= 412, nxpk= 10, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 286, 287,
&end
#
# 21 PRO HD+ 32 GLU H 5.00 (# 413:10 Preassigned 5.22, 5.91 A)
# REMOVED
#&rst
# ixpk= 413, nxpk= 10, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
#igr1= 339, 340,
#&end
#
# 33 VAL QG1 32 GLU H 5.00 (# 414:10 Preassigned 3.91, 4.80 A)
&rst
ixpk= 414, nxpk= 10, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 509, 510, 511,
&end
#
# 24 SER H 27 ASP H 5.00 (# 419:10 Preassigned 4.36, 4.36 A)
&rst
ixpk= 419, nxpk= 10, iat= 378, 413, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 26 HIS H 27 ASP H 4.00 (# 420:10 Preassigned 2.15, 2.15 A)
&rst
ixpk= 420, nxpk= 10, iat= 396, 413, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR H 27 ASP H 4.00 (# 421:10 Preassigned 2.91, 2.91 A)
&rst
ixpk= 421, nxpk= 10, iat= 425, 413, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 26 HIS HA 27 ASP H 4.00 (# 422:10 Preassigned 2.85, 2.85 A)
&rst
ixpk= 422, nxpk= 10, iat= 398, 413, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 27 ASP HA 27 ASP H 3.00 (# 424:10 Preassigned 2.17, 2.17 A)
&rst
ixpk= 424, nxpk= 10, iat= 415, 413, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 27 ASP HB2 27 ASP H 4.00 (# 425:10 Preassigned 3.52, 3.52 A)
&rst
ixpk= 425, nxpk= 10, iat= 417, 413, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 27 ASP HB3 27 ASP H 4.00 (# 426:10 Preassigned 3.91, 3.91 A)
&rst
ixpk= 426, nxpk= 10, iat= 418, 413, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HH2 98 LYS H 5.00 (# 440:10 Preassigned 5.36, 5.36 A)
&rst
ixpk= 440, nxpk= 10, iat=1435,1481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 97 GLN HA 98 LYS H 3.00 (# 442:10 Preassigned 2.39, 2.39 A)
&rst
ixpk= 442, nxpk= 10, iat=1466,1481, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 98 LYS HA 98 LYS H 4.00 (# 443:10 Preassigned 2.74, 2.74 A)
&rst
ixpk= 443, nxpk= 10, iat=1483,1481, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HB+ 98 LYS H 6.00 (# 444:10 Preassigned 4.44, 4.51 A)
# CHANGED TO HB2
&rst
ixpk= 444, nxpk= 10, iat= 1468,1481, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
&end
#
# 98 LYS QB 98 LYS H 4.00 (# 445:10 Preassigned 2.85, 3.19 A)
&rst
ixpk= 445, nxpk= 10, iat= -1,1481, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1485,1486,
&end
#
# 97 GLN HB- 98 LYS H 5.00 (# 446:10 Preassigned 4.44, 4.51 A)
# CHANGED TO HB3
&rst
ixpk= 446, nxpk= 10, iat= 1469,1481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 98 LYS HG- 98 LYS H 4.00 (# 447:10 Preassigned 3.97, 4.18 A)
# CHANGED TO HG3
# BIN 4.5
&rst
ixpk= 447, nxpk= 10, iat= 1489,1481, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.70,
&end
#
# 97 GLN HE22 98 LYS H 5.00 (# 448:10 Preassigned 3.76, 3.76 A)
&rst
ixpk= 448, nxpk= 10, iat=1477,1481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 82 GLY HA+ 97 GLN H 5.00 (# 451:10 Preassigned 4.06, 4.45 A)
# CHANGED TO HA2
&rst
ixpk= 451, nxpk= 10, iat= 1217,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 84 ASN HD22 97 GLN H 5.00 (# 454:10 Preassigned 3.64, 3.64 A)
&rst
ixpk= 454, nxpk= 10, iat=1244,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 96 PHE HB- 97 GLN H 5.00 (# 455:10 Preassigned 3.33, 3.62 A)
&rst
ixpk= 455, nxpk= 10, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1448,1449,
&end
#
# 84 ASN HD21 97 GLN H 5.00 (# 456:10 Preassigned 3.40, 3.40 A)
&rst
ixpk= 456, nxpk= 10, iat=1243,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 82 GLY HA- 97 GLN H 5.00 (# 457:10 Preassigned 4.06, 4.45 A)
# CHANGED TO HA3
&rst
ixpk= 457, nxpk= 10, iat= 1218,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 82 GLY H 97 GLN H 4.00 (# 460:10 Preassigned 2.76, 2.76 A)
&rst
ixpk= 460, nxpk= 10, iat=1215,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HA 97 GLN H 4.00 (# 462:10 Preassigned 2.85, 2.85 A)
&rst
ixpk= 462, nxpk= 10, iat=1466,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 81 PRO HA 97 GLN H 5.00 (# 463:10 Preassigned 3.90, 3.90 A)
&rst
ixpk= 463, nxpk= 10, iat=1211,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 96 PHE HB+ 97 GLN H 5.00 (# 464:10 Preassigned 3.33, 3.62 A)
&rst
ixpk= 464, nxpk= 10, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1448,1449,
&end
#
# 97 GLN QG 97 GLN H 4.00 (# 465:10 Preassigned 4.41, 4.56 A)
&rst
ixpk= 465, nxpk= 10, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 97 GLN HB+ 97 GLN H 5.00 (# 466:10 Preassigned 2.37, 2.53 A)
# CHANGED TO HB2
&rst
ixpk= 466, nxpk= 10, iat= 1468,1464, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 97 GLN HB- 97 GLN H 4.00 (# 467:10 Preassigned 2.37, 2.53 A)
# CHANGED TO HB3
&rst
ixpk= 467, nxpk= 10, iat= 1469,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG HA 20 ALA H 3.00 (# 477:10 Preassigned 1.90, 1.90 A)
&rst
ixpk= 477, nxpk= 10, iat= 306, 328, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 20 ALA HA 20 ALA H 4.00 (# 478:10 Preassigned 2.97, 2.97 A)
&rst
ixpk= 478, nxpk= 10, iat= 330, 328, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HB- 20 ALA H 5.00 (# 479:10 Preassigned 3.20, 3.81 A)
# CHANGED TO HB2
&rst
ixpk= 479, nxpk= 10, iat= 262, 328, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 19 ARG HB+ 20 ALA H 4.00 (# 480:10 Preassigned 3.30, 3.70 A)
# CHANGED TO ARG HB3
&rst
ixpk= 480, nxpk= 10, iat= 309, 328, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HD+ 20 ALA H 6.00 (# 481:10 Preassigned 5.11, 5.21 A)
#REMOVED
#&rst
# ixpk= 481, nxpk= 10, iat= -1, 328, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
#igr1= 339, 340,
#&end
#
# 20 ALA QB 20 ALA H 3.00 (# 482:10 Preassigned 2.62, 3.04 A)
&rst
ixpk= 482, nxpk= 10, iat= -1, 328, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 332, 333, 334,
&end
#
# 66 THR HA 43 ILE H 4.00 (# 489:10 Preassigned 2.71, 2.71 A)
&rst
ixpk= 489, nxpk= 10, iat= 987, 651, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 42 ARG HA 43 ILE H 3.00 (# 490:10 Preassigned 2.13, 2.13 A)
&rst
ixpk= 490, nxpk= 10, iat= 629, 651, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 43 ILE QG2 43 ILE H 5.00 (# 491:10 Preassigned 4.53, 4.58 A)
&rst
ixpk= 491, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 657, 658, 659,
&end
#
# 43 ILE HA 43 ILE H 5.00 (# 500:10 Preassigned 2.96, 2.96 A)
&rst
ixpk= 500, nxpk= 10, iat= 653, 651, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 66 THR HG2 43 ILE H 4.00 (# 501:10 Preassigned 3.85, 4.45 A)
&rst
ixpk= 501, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 42 ARG QD 43 ILE H 5.00 (# 503:10 Preassigned 4.38, 4.58 A)
&rst
ixpk= 503, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 637, 638,
&end
#
# 42 ARG QB 43 ILE H 4.00 (# 504:10 Preassigned 3.74, 4.00 A)
&rst
ixpk= 504, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 631, 632,
&end
#
# 43 ILE HB 43 ILE H 3.00 (# 505:10 Preassigned 2.39, 2.39 A)
&rst
ixpk= 505, nxpk= 10, iat= 655, 651, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 55 VAL H 56 ASP H 6.00 (# 512:10 Preassigned 4.13, 4.13 A)
&rst
ixpk= 512, nxpk= 10, iat= 820, 836, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 56 ASP HA 56 ASP H 4.00 (# 513:10 Preassigned 2.92, 2.92 A)
&rst
ixpk= 513, nxpk= 10, iat= 838, 836, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 55 VAL HA 56 ASP H 3.00 (# 515:10 Preassigned 1.88, 1.88 A)
&rst
ixpk= 515, nxpk= 10, iat= 822, 836, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 56 ASP HB+ 56 ASP H 4.00 (# 516:10 Preassigned 2.53, 2.70 A)
# CHANGED TO D56 HB2
&rst
ixpk= 516, nxpk= 10, iat= 840, 836, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 56 ASP HB- 56 ASP H 4.00 (# 517:10 Preassigned 2.53, 2.70 A)
# CHANGED TO D56 HB3
&rst
ixpk= 517, nxpk= 10, iat= 841, 836, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 55 VAL HB 56 ASP H 5.00 (# 518:10 Preassigned 4.43, 4.43 A)
&rst
ixpk= 518, nxpk= 10, iat= 824, 836, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 55 VAL QQG 56 ASP H 3.00 (# 519:10 Preassigned 3.24, 4.40 A)
&rst
ixpk= 519, nxpk= 10, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 60 LEU HB+ 61 ILE H 4.00 (# 534:10 Preassigned 3.33, 3.93 A)
# CHANGED TO L60 HB2
&rst
ixpk= 534, nxpk= 10, iat= 895, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 38 THR HA 39 LYS H 3.00 (# 538:10 Preassigned 2.53, 2.53 A)
&rst
ixpk= 538, nxpk= 10, iat= 569, 581, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 39 LYS HB+ 39 LYS H 4.00 (# 539:10 Preassigned 3.30, 3.61 A)
# CHANGED TO LYS39 HB2
&rst
ixpk= 539, nxpk= 10, iat= 585, 581, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 39 LYS HB- 39 LYS H 4.00 (# 540:10 Preassigned 3.30, 3.61 A)
# CHANGED TO LYS39 HB3
&rst
ixpk= 540, nxpk= 10, iat= 586, 581, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 38 THR HG2 39 LYS H 4.00 (# 541:10 Preassigned 1.96, 2.93 A)
&rst
ixpk= 541, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 573, 574, 575,
&end
#
# 78 GLN H 61 ILE H 5.00 (# 545:10 Preassigned 4.12, 4.12 A)
&rst
ixpk= 545, nxpk= 10, iat=1151, 910, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 62 THR H 61 ILE H 4.00 (# 547:10 Preassigned 1.80, 1.80 A)
&rst
ixpk= 547, nxpk= 10, iat= 929, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HA 61 ILE H 4.00 (# 548:10 Preassigned 2.20, 2.20 A)
&rst
ixpk= 548, nxpk= 10, iat=1136, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 60 LEU HA 61 ILE H 3.00 (# 549:10 Preassigned 2.38, 2.38 A)
&rst
ixpk= 549, nxpk= 10, iat= 893, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE HA 61 ILE H 4.00 (# 550:10 Preassigned 2.90, 2.90 A)
&rst
ixpk= 550, nxpk= 10, iat= 912, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HB+ 61 ILE H 4.00 (# 551:10 Preassigned 3.45, 3.99 A)
# CHANGED TO HB3
&rst
ixpk= 551, nxpk= 10, iat= 1139, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 61 ILE HB 61 ILE H 3.00 (# 552:10 Preassigned 2.06, 2.06 A)
&rst
ixpk= 552, nxpk= 10, iat= 914, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE HG12 61 ILE H 4.00 (# 553:10 Preassigned 2.42, 2.42 A)
&rst
ixpk= 553, nxpk= 10, iat= 920, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 61 ILE QG2 61 ILE H 4.00 (# 554:10 Preassigned 4.18, 4.38 A)
&rst
ixpk= 554, nxpk= 10, iat= -1, 910, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 916, 917, 918,
&end
#
# 61 ILE QD1 61 ILE H 4.00 (# 555:10 Preassigned 3.27, 3.97 A)
&rst
ixpk= 555, nxpk= 10, iat= -1, 910, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 923, 924, 925,
&end
#
# 75 ILE H 76 GLU H 4.00 (# 556:10 Preassigned 4.33, 4.33 A)
# BIN 4.4
&rst
ixpk= 556, nxpk= 10, iat=1100,1119, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.80, &end
#
# 61 ILE QG2 76 GLU H 5.00 (# 557:10 Preassigned 5.67, 6.39 A)
#&rst
# ixpk= 557, nxpk= 10, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
#igr1= 916, 917, 918,
#&end
#
# 62 THR H 76 GLU H 4.00 (# 559:10 Preassigned 3.55, 3.55 A)
&rst
ixpk= 559, nxpk= 10, iat= 929,1119, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 76 GLU HA 76 GLU H 4.00 (# 560:10 Preassigned 2.81, 2.81 A)
&rst
ixpk= 560, nxpk= 10, iat=1121,1119, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 75 ILE HA 76 GLU H 3.00 (# 562:10 Preassigned 2.21, 2.21 A)
&rst
ixpk= 562, nxpk= 10, iat=1102,1119, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 76 GLU QG 76 GLU H 5.00 (# 563:10 Preassigned 4.65, 4.65 A)
&rst
ixpk= 563, nxpk= 10, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1126,1127,
&end
#
# 76 GLU QB 76 GLU H 4.00 (# 564:10 Preassigned 3.21, 3.29 A)
&rst
ixpk= 564, nxpk= 10, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1123,1124,
&end
#
# 61 ILE HB 76 GLU H 4.00 (# 565:10 Preassigned 4.28, 4.28 A)
# BIN 4.5
&rst
ixpk= 565, nxpk= 10, iat= 914,1119, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.70, &end
#
# 62 THR HG2 76 GLU H 4.00 (# 566:10 Preassigned 2.04, 2.79 A)
&rst
ixpk= 566, nxpk= 10, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 935, 936, 937,
&end
#
# 75 ILE HB 76 GLU H 5.00 (# 567:10 Preassigned 3.96, 3.96 A)
&rst
ixpk= 567, nxpk= 10, iat=1104,1119, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 75 ILE QG2 76 GLU H 4.00 (# 569:10 Preassigned 2.28, 2.97 A)
&rst
ixpk= 569, nxpk= 10, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1106,1107,1108,
&end
#
# 32 GLU HA 76 GLU H 5.00 (# 571:10 Preassigned 7.38, 7.38 A)
# REMOVED
#&rst
# ixpk= 571, nxpk= 10, iat= 490,1119, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 LYS QG 90 GLU H 5.00 (# 576:10 Preassigned 4.27, 4.77 A)
&rst
ixpk= 576, nxpk= 10, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 177, 178,
&end
#
# 91 LEU QB 90 GLU H 5.00 (# 577:10 Preassigned 3.41, 3.77 A)
&rst
ixpk= 577, nxpk= 10, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1349,1350,
&end
#
# 91 LEU H 90 GLU H 4.00 (# 583:10 Preassigned 2.01, 2.01 A)
&rst
ixpk= 583, nxpk= 10, iat=1345,1330, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 90 GLU HA 90 GLU H 4.00 (# 585:10 Preassigned 2.81, 2.81 A)
&rst
ixpk= 585, nxpk= 10, iat=1332,1330, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 89 GLY HA3 90 GLU H 3.00 (# 586:10 Preassigned 1.81, 1.81 A)
&rst
ixpk= 586, nxpk= 10, iat=1326,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA2 90 GLU H 4.00 (# 587:10 Preassigned 3.02, 3.02 A)
&rst
ixpk= 587, nxpk= 10, iat=1325,1330, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 90 GLU HB- 90 GLU H 4.00 (# 589:10 Preassigned 3.08, 3.10 A)
# CHANGED TO HB2
&rst
ixpk= 589, nxpk= 10, iat= 1334,1330, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 12 LYS QD 90 GLU H 5.00 (# 590:10 Unique 3.89, 4.64 A)
&rst
ixpk= 590, nxpk= 10, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 180, 181,
&end
#
# 88 VAL H 90 GLU H 5.00 (# 591:10 Preassigned 4.70, 4.70 A)
&rst
ixpk= 591, nxpk= 10, iat=1307,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 89 GLY H 90 GLU H 5.00 (# 592:10 Preassigned 4.15, 4.15 A)
&rst
ixpk= 592, nxpk= 10, iat=1323,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 78 GLN HB- 79 LEU H 4.00 (# 595:10 Preassigned 3.67, 3.71 A)
# CHANGED TO HB2
&rst
ixpk= 595, nxpk= 10, iat= 1155,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU QD1 79 LEU H 4.00 (# 596:10 Preassigned 4.06, 4.66 A)
&rst
ixpk= 596, nxpk= 10, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1177,1178,1179,
&end
#
# 78 GLN H 79 LEU H 6.00 (# 601:10 Preassigned 4.25, 4.25 A)
&rst
ixpk= 601, nxpk= 10, iat=1151,1168, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 78 GLN HA 79 LEU H 3.00 (# 603:10 Preassigned 2.18, 2.18 A)
&rst
ixpk= 603, nxpk= 10, iat=1153,1168, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 78 GLN HG2 79 LEU H 4.00 (# 604:10 Preassigned 2.47, 2.47 A)
&rst
ixpk= 604, nxpk= 10, iat=1158,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 78 GLN HB+ 79 LEU H 4.00 (# 605:10 Preassigned 3.67, 3.71 A)
# CHANGED TO HB3
&rst
ixpk= 605, nxpk= 10, iat= 1156,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 79 LEU H 4.00 (# 606:10 Preassigned 2.30, 2.91 A)
# CHANGED TO HB2
&rst
ixpk= 606, nxpk= 10, iat= 1172,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB- 79 LEU H 4.00 (# 607:10 Preassigned 2.30, 2.91 A)
# CHANGED TO HB3
&rst
ixpk= 607, nxpk= 10, iat= 1173,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HG 79 LEU H 4.00 (# 608:10 Preassigned 3.12, 3.12 A)
&rst
ixpk= 608, nxpk= 10, iat=1175,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 79 LEU QD2 79 LEU H 4.00 (# 609:10 Preassigned 4.54, 5.00 A)
&rst
ixpk= 609, nxpk= 10, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1181,1182,1183,
&end
#
# 29 VAL QG2 79 LEU H 5.00 (# 610:10 Preassigned 4.44, 4.98 A)
&rst
ixpk= 610, nxpk= 10, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 449, 450, 451,
&end
#
# 57 VAL H 58 ALA H 3.00 (# 616:10 Preassigned 2.73, 2.73 A)
&rst
ixpk= 616, nxpk= 10, iat= 848, 864, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 47 ALA H 58 ALA H 4.00 (# 617:10 Preassigned 2.73, 2.73 A)
&rst
ixpk= 617, nxpk= 10, iat= 724, 864, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 59 MET H 58 ALA H 5.00 (# 619:10 Preassigned 4.33, 4.33 A)
&rst
ixpk= 619, nxpk= 10, iat= 874, 864, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 56 ASP HA 58 ALA H 4.00 (# 620:10 Preassigned 3.88, 3.88 A)
&rst
ixpk= 620, nxpk= 10, iat= 838, 864, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 46 ARG HA 58 ALA H 4.00 (# 621:10 Preassigned 4.27, 4.27 A)
&rst
ixpk= 621, nxpk= 10, iat= 702, 864, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 57 VAL HA 58 ALA H 4.00 (# 622:10 Preassigned 3.61, 3.61 A)
&rst
ixpk= 622, nxpk= 10, iat= 850, 864, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 58 ALA HA 58 ALA H 4.00 (# 623:10 Preassigned 2.84, 2.84 A)
&rst
ixpk= 623, nxpk= 10, iat= 866, 864, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 57 VAL HB 58 ALA H 6.00 (# 624:10 Preassigned 4.33, 4.33 A)
&rst
ixpk= 624, nxpk= 10, iat= 852, 864, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 58 ALA QB 58 ALA H 3.00 (# 625:10 Preassigned 2.37, 2.78 A)
&rst
ixpk= 625, nxpk= 10, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 868, 869, 870,
&end
#
# 47 ALA QB 58 ALA H 4.00 (# 626:10 Preassigned 2.48, 3.53 A)
&rst
ixpk= 626, nxpk= 10, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 728, 729, 730,
&end
#
# 57 VAL QG1 58 ALA H 4.00 (# 627:10 Preassigned 4.78, 5.29 A)
&rst
ixpk= 627, nxpk= 10, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1= 854, 855, 856,
&end
#
# 79 LEU QD1 58 ALA H 5.00 (# 628:10 Preassigned 5.62, 6.34 A)
&rst
ixpk= 628, nxpk= 10, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1177,1178,1179,
&end
#
# 57 VAL QG2 58 ALA H 4.00 (# 629:10 Preassigned 3.54, 4.02 A)
&rst
ixpk= 629, nxpk= 10, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 858, 859, 860,
&end
#
# 13 ALA H 12 LYS H 5.00 (# 644:10 Preassigned 2.66, 2.66 A)
&rst
ixpk= 644, nxpk= 10, iat= 192, 170, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 11 ASP HA 12 LYS H 3.00 (# 646:10 Preassigned 2.03, 2.03 A)
&rst
ixpk= 646, nxpk= 10, iat= 160, 170, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 12 LYS HA 12 LYS H 4.00 (# 647:10 Preassigned 2.85, 2.85 A)
&rst
ixpk= 647, nxpk= 10, iat= 172, 170, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 11 ASP HB+ 12 LYS H 4.00 (# 648:10 Preassigned 4.09, 4.15 A)
&rst
ixpk= 648, nxpk= 10, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 162, 163,
&end
#
# 12 LYS QB 12 LYS H 4.00 (# 649:10 Preassigned 2.54, 3.04 A)
&rst
ixpk= 649, nxpk= 10, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 174, 175,
&end
#
# 12 LYS QD 12 LYS H 4.00 (# 650:10 Preassigned 4.45, 4.51 A)
&rst
ixpk= 650, nxpk= 10, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 180, 181,
&end
#
# 12 LYS QG 12 LYS H 3.00 (# 651:10 Preassigned 2.20, 2.48 A)
&rst
ixpk= 651, nxpk= 10, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 177, 178,
&end
#
# 90 GLU H 91 LEU H 4.00 (# 653:10 Preassigned 2.01, 2.01 A)
&rst
ixpk= 653, nxpk= 10, iat=1330,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 92 LYS HA 91 LEU H 5.00 (# 654:10 Preassigned 4.83, 4.83 A)
&rst
ixpk= 654, nxpk= 10, iat=1366,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 90 GLU QG 91 LEU H 5.00 (# 655:10 Preassigned 5.08, 5.56 A)
&rst
ixpk= 655, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1337,1338,
&end
#
# 95 TRP HH2 23 ASP H 4.00 (# 661:10 Preassigned 2.79, 2.79 A)
&rst
ixpk= 661, nxpk= 10, iat=1435, 366, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 22 THR HA 23 ASP H 3.00 (# 664:10 Preassigned 2.25, 2.25 A)
&rst
ixpk= 664, nxpk= 10, iat= 354, 366, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 22 THR HB 23 ASP H 4.00 (# 666:10 Preassigned 3.76, 3.76 A)
&rst
ixpk= 666, nxpk= 10, iat= 356, 366, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 23 ASP QB 23 ASP H 3.00 (# 667:10 Preassigned 2.55, 2.76 A)
&rst
ixpk= 667, nxpk= 10, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 370, 371,
&end
#
# 22 THR HG2 23 ASP H 4.00 (# 668:10 Preassigned 3.37, 4.09 A)
&rst
ixpk= 668, nxpk= 10, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 358, 359, 360,
&end
#
# 15 PHE HB2 91 LEU H 5.00 (# 669:10 Preassigned 3.87, 3.87 A)
&rst
ixpk= 669, nxpk= 10, iat= 228,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 90 GLU HA 91 LEU H 4.00 (# 671:10 Preassigned 3.44, 3.44 A)
&rst
ixpk= 671, nxpk= 10, iat=1332,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU HA 91 LEU H 4.00 (# 672:10 Preassigned 2.94, 2.94 A)
&rst
ixpk= 672, nxpk= 10, iat=1347,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 89 GLY HA2 91 LEU H 5.00 (# 673:10 Preassigned 4.40, 4.40 A)
&rst
ixpk= 673, nxpk= 10, iat=1325,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 90 GLU HB+ 91 LEU H 5.00 (# 674:10 Preassigned 4.17, 4.40 A)
# CHANGED TO HB3
&rst
ixpk= 674, nxpk= 10, iat= 1335,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 90 GLU HB- 91 LEU H 4.00 (# 675:10 Preassigned 4.17, 4.40 A)
# CHANGED TO HB2
&rst
ixpk= 675, nxpk= 10, iat= 1334,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 91 LEU QB 91 LEU H 3.00 (# 676:10 Preassigned 1.75, 2.23 A)
&rst
ixpk= 676, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1349,1350,
&end
#
# 91 LEU HG 91 LEU H 4.00 (# 677:10 Preassigned 3.53, 3.53 A)
&rst
ixpk= 677, nxpk= 10, iat=1352,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU QD1 91 LEU H 4.00 (# 678:10 Preassigned 4.71, 5.00 A)
&rst
ixpk= 678, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 91 LEU H 4.00 (# 679:10 Preassigned 3.79, 4.49 A)
&rst
ixpk= 679, nxpk= 10, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1358,1359,1360,
&end
#
# 88 VAL HA 88 VAL H 4.00 (# 686:10 Preassigned 2.90, 2.90 A)
&rst
ixpk= 686, nxpk= 10, iat=1309,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU H 88 VAL H 4.00 (# 687:10 Preassigned 3.46, 3.46 A)
&rst
ixpk= 687, nxpk= 10, iat=1345,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU QB 88 VAL H 4.00 (# 688:10 Preassigned 3.62, 4.42 A)
&rst
ixpk= 688, nxpk= 10, iat= -1,1307, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1349,1350,
&end
#
# 8 THR HA 9 MET H 4.00 (# 689:10 Preassigned 2.07, 2.07 A)
&rst
ixpk= 689, nxpk= 10, iat= 119, 131, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 8 THR HG2 9 MET H 5.00 (# 690:10 Preassigned 3.92, 4.45 A)
&rst
ixpk= 690, nxpk= 10, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 123, 124, 125,
&end
#
# 8 THR HB 9 MET H 5.00 (# 693:10 Preassigned 2.52, 2.52 A)
&rst
ixpk= 693, nxpk= 10, iat= 121, 131, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 9 MET HG+ 9 MET H 5.00 (# 694:10 Preassigned 2.09, 2.81 A)
# CHANGED TO HG2
&rst
ixpk= 694, nxpk= 10, iat= 138, 131, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 9 MET QB 9 MET H 4.00 (# 695:10 Preassigned 2.54, 3.06 A)
&rst
ixpk= 695, nxpk= 10, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 135, 136,
&end
#
# 88 VAL QG1 88 VAL H 5.00 (# 697:10 Preassigned 3.71, 4.17 A)
&rst
ixpk= 697, nxpk= 10, iat= -1,1307, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1313,1314,1315,
&end
#
# 87 TYR HA 88 VAL H 3.00 (# 699:10 Preassigned 1.90, 1.90 A)
&rst
ixpk= 699, nxpk= 10, iat=1288,1307, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 88 VAL HB 88 VAL H 4.00 (# 700:10 Preassigned 2.30, 2.30 A)
&rst
ixpk= 700, nxpk= 10, iat=1311,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 88 VAL QG2 88 VAL H 4.00 (# 701:10 Preassigned 3.34, 3.88 A)
&rst
ixpk= 701, nxpk= 10, iat= -1,1307, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1317,1318,1319,
&end
#
# 83 ASP QB 50 HIS H 4.00 (# 716:10 Preassigned 3.73, 4.57 A)
&rst
ixpk= 716, nxpk= 10, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1226,1227,
&end
#
# 84 ASN HA 50 HIS H 4.00 (# 717:10 Preassigned 3.22, 3.22 A)
&rst
ixpk= 717, nxpk= 10, iat=1236, 760, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 49 ALA HA 50 HIS H 3.00 (# 726:10 Preassigned 1.88, 1.88 A)
&rst
ixpk= 726, nxpk= 10, iat= 752, 760, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 50 HIS HA 50 HIS H 4.00 (# 728:10 Preassigned 2.34, 2.34 A)
&rst
ixpk= 728, nxpk= 10, iat= 762, 760, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 50 HIS HB- 50 HIS H 3.00 (# 729:10 Preassigned 2.58, 2.92 A)
# CHANGED TO H50 HB2
&rst
ixpk= 729, nxpk= 10, iat= 764, 760, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 49 ALA QB 50 HIS H 4.00 (# 730:10 Preassigned 2.71, 3.39 A)
&rst
ixpk= 730, nxpk= 10, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 754, 755, 756,
&end
#
# 92 LYS HA 92 LYS H 4.00 (# 742:10 Preassigned 3.01, 3.01 A)
&rst
ixpk= 742, nxpk= 10, iat=1366,1364, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU HA 92 LYS H 3.00 (# 743:10 Preassigned 1.98, 1.98 A)
&rst
ixpk= 743, nxpk= 10, iat=1347,1364, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 92 LYS HB+ 92 LYS H 4.00 (# 744:10 Preassigned 3.24, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 744, nxpk= 10, iat= 1369,1364, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.59,
&end
#
# 92 LYS HB- 92 LYS H 4.00 (# 745:10 Preassigned 3.24, 3.60 A)
# CHANGED TO HB2
&rst
ixpk= 745, nxpk= 10, iat= 1368,1364, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HG2 92 LYS H 4.00 (# 746:10 Preassigned 2.57, 2.57 A)
&rst
ixpk= 746, nxpk= 10, iat=1371,1364, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU QD1 92 LYS H 4.00 (# 747:10 Preassigned 2.30, 3.36 A)
&rst
ixpk= 747, nxpk= 10, iat= -1,1364, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 92 LYS H 4.00 (# 748:10 Preassigned 4.65, 4.88 A)
# BIN 5
&rst
ixpk= 748, nxpk= 10, iat= -1,1364, r1= 1.30, r2= 1.80, r3= 5.10, r4= 5.40,
igr1=1358,1359,1360,
&end
#
# 67 MET HA 68 GLU H 3.00 (# 752:10 Preassigned 2.32, 2.32 A)
&rst
ixpk= 752, nxpk= 10, iat=1001,1016, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 68 GLU HG+ 68 GLU H 4.00 (# 754:10 Preassigned 3.19, 3.80 A)
# CHANGED TO HG3
&rst
ixpk= 754, nxpk= 10, iat= 1024,1016, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 68 GLU HG- 68 GLU H 4.00 (# 755:10 Preassigned 3.19, 3.80 A)
# CHANGED TO HG2
&rst
ixpk= 755, nxpk= 10, iat= 1023,1016, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 67 MET HB3 68 GLU H 4.00 (# 756:10 Preassigned 3.64, 3.64 A)
&rst
ixpk= 756, nxpk= 10, iat=1004,1016, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 68 GLU QB 68 GLU H 4.00 (# 757:10 Preassigned 2.55, 3.13 A)
&rst
ixpk= 757, nxpk= 10, iat= -1,1016, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1020,1021,
&end
#
# 46 ARG HD2 47 ALA H 5.00 (# 759:10 Preassigned 4.98, 4.98 A)
&rst
ixpk= 759, nxpk= 10, iat= 710, 724, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 57 VAL H 47 ALA H 5.00 (# 760:10 Preassigned 3.59, 3.59 A)
&rst
ixpk= 760, nxpk= 10, iat= 848, 724, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 48 VAL H 47 ALA H 5.00 (# 761:10 Preassigned 4.30, 4.30 A)
&rst
ixpk= 761, nxpk= 10, iat= 734, 724, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 58 ALA H 47 ALA H 4.00 (# 763:10 Preassigned 2.73, 2.73 A)
&rst
ixpk= 763, nxpk= 10, iat= 864, 724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 47 ALA HA 47 ALA H 4.00 (# 764:10 Preassigned 2.96, 2.96 A)
&rst
ixpk= 764, nxpk= 10, iat= 726, 724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 56 ASP HA 47 ALA H 4.00 (# 765:10 Preassigned 3.42, 3.42 A)
&rst
ixpk= 765, nxpk= 10, iat= 838, 724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 46 ARG HA 47 ALA H 3.00 (# 766:10 Preassigned 2.38, 2.38 A)
&rst
ixpk= 766, nxpk= 10, iat= 702, 724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 56 ASP HB- 47 ALA H 6.00 (# 767:10 Preassigned 4.24, 4.63 A)
# CHANGED TO D56 HB3
&rst
ixpk= 767, nxpk= 10, iat= 841, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
&end
#
# 46 ARG HB+ 47 ALA H 4.00 (# 768:10 Preassigned 2.62, 3.34 A)
# CHANGE TO ARG HB3
&rst
ixpk= 768, nxpk= 10, iat= 705, 724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HB- 47 ALA H 3.00 (# 769:10 Preassigned 2.62, 3.34 A)
# CHANGE TO ARG HB2
&rst
ixpk= 769, nxpk= 10, iat= 704, 724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 58 ALA QB 47 ALA H 4.00 (# 770:10 Preassigned 3.01, 3.59 A)
&rst
ixpk= 770, nxpk= 10, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 868, 869, 870,
&end
#
# 47 ALA QB 47 ALA H 3.00 (# 771:10 Preassigned 2.71, 3.20 A)
&rst
ixpk= 771, nxpk= 10, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 728, 729, 730,
&end
#
# 48 VAL QG1 47 ALA H 4.00 (# 772:10 Preassigned 4.13, 4.63 A)
&rst
ixpk= 772, nxpk= 10, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 740, 741, 742,
&end
#
# 0 AMB 10-2:773 47 ALA H 5.00 (# 773:10 Single Ambig)
&rst
ixpk= 773, nxpk= 10, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04,
igr1=1277,1278,1273,1274,1275,
&end
#
# 57 VAL QG2 47 ALA H 5.00 (# 774:10 Preassigned 4.50, 5.30 A)
&rst
ixpk= 774, nxpk= 10, iat= -1, 724, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 858, 859, 860,
&end
#
# 82 GLY HA+ 83 ASP H 3.00 (# 788:10 Preassigned 2.05, 2.68 A)
# CHANGED TO HA2
&rst
ixpk= 788, nxpk= 10, iat= 1217,1222, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 82 GLY HA- 83 ASP H 4.00 (# 789:10 Preassigned 2.05, 2.68 A)
# CHANGED TO HA3
&rst
ixpk= 789, nxpk= 10, iat= 1218,1222, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 83 ASP QB 83 ASP H 3.00 (# 790:10 Preassigned 2.60, 3.04 A)
&rst
ixpk= 790, nxpk= 10, iat= -1,1222, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1226,1227,
&end
#
# 17 TRP HA 19 ARG H 4.00 (# 792:10 Preassigned 3.76, 3.76 A)
&rst
ixpk= 792, nxpk= 10, iat= 260, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 32 GLU H 19 ARG H 4.00 (# 797:10 Preassigned 2.82, 2.82 A)
&rst
ixpk= 797, nxpk= 10, iat= 488, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 LYS H 19 ARG H 3.00 (# 798:10 Preassigned 2.10, 2.10 A)
&rst
ixpk= 798, nxpk= 10, iat= 282, 304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL HA 19 ARG H 4.00 (# 800:10 Preassigned 3.30, 3.30 A)
&rst
ixpk= 800, nxpk= 10, iat= 505, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 19 ARG HA 19 ARG H 4.00 (# 801:10 Preassigned 2.88, 2.88 A)
&rst
ixpk= 801, nxpk= 10, iat= 306, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HB- 19 ARG H 5.00 (# 802:10 Preassigned 3.63, 4.34 A)
# CHANGED TO HB2
&rst
ixpk= 802, nxpk= 10, iat= 262, 304, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 32 GLU QB 19 ARG H 4.00 (# 803:10 Preassigned 2.95, 3.68 A)
&rst
ixpk= 803, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 492, 493,
&end
#
# 32 GLU HG+ 19 ARG H 4.00 (# 804:10 Preassigned 4.08, 4.61 A)
# CHANGED TO GLU32 HG2
&rst
ixpk= 804, nxpk= 10, iat= 495, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG HB+ 19 ARG H 4.00 (# 805:10 Preassigned 3.27, 3.70 A)
# CHANGED TO ARG HB3
&rst
ixpk= 805, nxpk= 10, iat= 309, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG HB- 19 ARG H 3.00 (# 806:10 Preassigned 3.27, 3.70 A)
# CHANGED TO ARG HB2
&rst
ixpk= 806, nxpk= 10, iat= 308, 304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 18 LYS QB 19 ARG H 3.00 (# 807:10 Preassigned 2.96, 3.57 A)
&rst
ixpk= 807, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 286, 287,
&end
#
# 18 LYS HG- 19 ARG H 4.00 (# 808:10 Preassigned 3.54, 3.83 A)
# CHANGED TO HG2
# BIN 4.3
&rst
ixpk= 808, nxpk= 10, iat= 289, 304, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60,
&end
#
# 33 VAL QG1 19 ARG H 5.00 (# 809:10 Preassigned 4.26, 4.84 A)
&rst
ixpk= 809, nxpk= 10, iat= -1, 304, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 509, 510, 511,
&end
#
# 35 PHE HB+ 35 PHE H 4.00 (# 810:10 Preassigned 2.24, 2.34 A)
# CHANGED TO F35 HB2
&rst
ixpk= 810, nxpk= 10, iat= 533, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 67 MET QG 35 PHE H 4.00 (# 811:10 Preassigned 3.25, 3.82 A)
&rst
ixpk= 811, nxpk= 10, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1006,1007,
&end
#
# 41 CYS H 67 MET H 4.00 (# 814:10 Preassigned 3.23, 3.23 A)
&rst
ixpk= 814, nxpk= 10, iat= 617, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 67 MET HB3 67 MET H 4.00 (# 815:10 Preassigned 3.24, 3.24 A)
&rst
ixpk= 815, nxpk= 10, iat=1004, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 20 ALA H 19 ARG H 4.00 (# 816:10 Preassigned 3.92, 3.92 A)
&rst
ixpk= 816, nxpk= 10, iat= 328, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 35 PHE HA 35 PHE H 4.00 (# 818:10 Preassigned 2.86, 2.86 A)
&rst
ixpk= 818, nxpk= 10, iat= 531, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 35 PHE HB- 35 PHE H 4.00 (# 820:10 Preassigned 2.24, 2.34 A)
# CHANGED TO F35 HB3
&rst
ixpk= 820, nxpk= 10, iat= 534, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 34 ALA QB 35 PHE H 4.00 (# 821:10 Preassigned 3.43, 3.95 A)
&rst
ixpk= 821, nxpk= 10, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 523, 524, 525,
&end
#
# 43 ILE QD1 67 MET H 5.00 (# 824:10 Preassigned 3.11, 3.86 A)
&rst
ixpk= 824, nxpk= 10, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 664, 665, 666,
&end
#
# 66 THR HA 67 MET H 3.00 (# 826:10 Preassigned 1.96, 1.96 A)
&rst
ixpk= 826, nxpk= 10, iat= 987, 999, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 42 ARG HA 67 MET H 4.00 (# 827:10 Preassigned 3.14, 3.14 A)
&rst
ixpk= 827, nxpk= 10, iat= 629, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 66 THR HB 67 MET H 4.00 (# 828:10 Preassigned 2.66, 2.66 A)
&rst
ixpk= 828, nxpk= 10, iat= 989, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 67 MET QG 67 MET H 4.00 (# 829:10 Preassigned 3.65, 3.92 A)
&rst
ixpk= 829, nxpk= 10, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1006,1007,
&end
#
# 66 THR HG2 67 MET H 4.00 (# 830:10 Preassigned 3.74, 4.31 A)
&rst
ixpk= 830, nxpk= 10, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 15 PHE HD2 15 PHE H 4.00 (# 840:10 Preassigned 3.07, 3.07 A)
&rst
ixpk= 840, nxpk= 10, iat= 240, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 14 LYS H 15 PHE H 4.00 (# 841:10 Preassigned 2.66, 2.66 A)
&rst
ixpk= 841, nxpk= 10, iat= 202, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HA 15 PHE H 4.00 (# 842:10 Preassigned 2.91, 2.91 A)
&rst
ixpk= 842, nxpk= 10, iat= 226, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 14 LYS HA 15 PHE H 4.00 (# 843:10 Preassigned 2.92, 2.92 A)
&rst
ixpk= 843, nxpk= 10, iat= 204, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HB2 15 PHE H 4.00 (# 844:10 Preassigned 2.53, 2.53 A)
&rst
ixpk= 844, nxpk= 10, iat= 228, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HB3 15 PHE H 4.00 (# 845:10 Preassigned 3.79, 3.79 A)
&rst
ixpk= 845, nxpk= 10, iat= 229, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU QB 15 PHE H 4.00 (# 846:10 Preassigned 3.95, 4.18 A)
# BIN
&rst
ixpk= 846, nxpk= 10, iat= -1, 224, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr1=1349,1350,
&end
#
# 14 LYS HB- 15 PHE H 4.00 (# 847:10 Preassigned 4.32, 4.49 A)
# CHANGED TO LYS HB2
&rst
ixpk= 847, nxpk= 10, iat= 206, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 66 THR HA 66 THR H 5.00 (# 853:10 Preassigned 2.99, 2.99 A)
&rst
ixpk= 853, nxpk= 10, iat= 987, 985, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 MET H 30 VAL H 5.00 (# 856:10 Preassigned 4.46, 4.46 A)
&rst
ixpk= 856, nxpk= 10, iat= 471, 455, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 30 VAL HA 30 VAL H 5.00 (# 857:10 Preassigned 2.98, 2.98 A)
&rst
ixpk= 857, nxpk= 10, iat= 457, 455, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 65 PRO HA 66 THR H 3.00 (# 859:10 Preassigned 2.32, 2.32 A)
&rst
ixpk= 859, nxpk= 10, iat= 981, 985, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 29 VAL HA 30 VAL H 3.00 (# 860:10 Preassigned 1.90, 1.90 A)
&rst
ixpk= 860, nxpk= 10, iat= 441, 455, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 66 THR HB 66 THR H 4.00 (# 861:10 Preassigned 3.74, 3.74 A)
&rst
ixpk= 861, nxpk= 10, iat= 989, 985, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 65 PRO QB 66 THR H 4.00 (# 862:10 Preassigned 3.42, 3.52 A)
&rst
ixpk= 862, nxpk= 10, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 978, 979,
&end
#
# 65 PRO QG 66 THR H 5.00 (# 863:10 Preassigned 5.13, 5.34 A)
&rst
ixpk= 863, nxpk= 10, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 975, 976,
&end
#
# 66 THR HG2 66 THR H 4.00 (# 864:10 Preassigned 3.57, 4.24 A)
&rst
ixpk= 864, nxpk= 10, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 30 VAL QG1 30 VAL H 4.00 (# 865:10 Preassigned 3.02, 3.69 A)
&rst
ixpk= 865, nxpk= 10, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 30 VAL QG2 30 VAL H 3.00 (# 866:10 Preassigned 2.32, 2.80 A)
&rst
ixpk= 866, nxpk= 10, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 465, 466, 467,
&end
#
# 30 VAL HB 30 VAL H 4.00 (# 867:10 Preassigned 3.46, 3.46 A)
&rst
ixpk= 867, nxpk= 10, iat= 459, 455, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 29 VAL QG2 30 VAL H 4.00 (# 868:10 Preassigned 4.16, 4.72 A)
# BIN 5.0
&rst
ixpk= 868, nxpk= 10, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 29 VAL QG1 30 VAL H 4.00 (# 872:10 Preassigned 2.85, 3.38 A)
&rst
ixpk= 872, nxpk= 10, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 445, 446, 447,
&end
#
# 21 PRO HA 22 THR H 3.00 (# 876:10 Preassigned 1.88, 1.88 A)
&rst
ixpk= 876, nxpk= 10, iat= 348, 352, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 22 THR HB 22 THR H 4.00 (# 877:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 877, nxpk= 10, iat= 356, 352, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 31 MET HB- 22 THR H 4.00 (# 878:10 Preassigned 3.89, 4.48 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 878, nxpk= 10, iat= 476, 352, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HB+ 22 THR H 4.00 (# 879:10 Preassigned 3.21, 3.43 A)
# CHANGED TO HB2
&rst
ixpk= 879, nxpk= 10, iat= 345, 352, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 345, 346,
&end
#
# 21 PRO HB- 22 THR H 3.00 (# 880:10 Preassigned 3.21, 3.43 A)
# CHANGED TO HB3
&rst
ixpk= 880, nxpk= 10, iat= 346, 352, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 31 MET HB+ 22 THR H 5.00 (# 881:10 Preassigned 3.89, 4.48 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 881, nxpk= 10, iat= 475, 352, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 37 GLY HA+ 38 THR H 4.00 (# 883:10 Preassigned 2.10, 2.51 A)
# CHANGED TO HA2
&rst
ixpk= 883, nxpk= 10, iat= 562, 567, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 38 THR HA 38 THR H 4.00 (# 884:10 Preassigned 2.74, 2.74 A)
&rst
ixpk= 884, nxpk= 10, iat= 569, 567, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 37 GLY HA- 38 THR H 5.00 (# 885:10 Preassigned 2.10, 2.51 A)
# CHANGED TO HA3
&rst
ixpk= 885, nxpk= 10, iat= 563, 567, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 38 THR HG2 38 THR H 5.00 (# 886:10 Preassigned 4.03, 4.27 A)
&rst
ixpk= 886, nxpk= 10, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 573, 574, 575,
&end
#
# 21 PRO HG+ 22 THR H 5.00 (# 888:10 Preassigned 4.63, 5.05 A)
# CHANGED TO HG3
&rst
ixpk= 888, nxpk= 10, iat= 343, 352, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 22 THR HA 22 THR H 3.00 (# 889:10 Preassigned 2.97, 2.97 A)
&rst
ixpk= 889, nxpk= 10, iat= 354, 352, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 95 TRP HZ3 96 PHE H 5.00 (# 900:10 Preassigned 5.02, 5.02 A)
&rst
ixpk= 900, nxpk= 10, iat=1437,1444, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 95 TRP HA 96 PHE H 3.00 (# 901:10 Preassigned 2.19, 2.19 A)
&rst
ixpk= 901, nxpk= 10, iat=1422,1444, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 95 TRP HB+ 96 PHE H 5.00 (# 902:10 Preassigned 4.40, 4.47 A)
# CHANGED TO HB2
&rst
ixpk= 902, nxpk= 10, iat= 1424,1444, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 96 PHE HB+ 96 PHE H 4.00 (# 903:10 Preassigned 3.16, 3.44 A)
&rst
ixpk= 903, nxpk= 10, iat= -1,1444, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1448,1449,
&end
#
# 96 PHE HB- 96 PHE H 4.00 (# 904:10 Preassigned 3.16, 3.44 A)
&rst
ixpk= 904, nxpk= 10, iat= -1,1444, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1448,1449,
&end
#
# 32 GLU HA 75 ILE H 4.00 (# 915:10 Preassigned 3.36, 3.36 A)
&rst
ixpk= 915, nxpk= 10, iat= 490,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 74 PHE HA 75 ILE H 3.00 (# 916:10 Preassigned 2.05, 2.05 A)
&rst
ixpk= 916, nxpk= 10, iat=1082,1100, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 75 ILE HA 75 ILE H 4.00 (# 917:10 Preassigned 2.96, 2.96 A)
&rst
ixpk= 917, nxpk= 10, iat=1102,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 74 PHE QB 75 ILE H 4.00 (# 918:10 Preassigned 3.92, 4.01 A)
&rst
ixpk= 918, nxpk= 10, iat= -1,1100, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1084,1085,
&end
#
# 31 MET HG+ 75 ILE H 5.00 (# 919:10 Preassigned 3.93, 4.08 A)
# CHANGED TO MET HG2
&rst
ixpk= 919, nxpk= 10, iat= 478,1100, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 32 GLU QB 75 ILE H 5.00 (# 920:10 Preassigned 3.97, 4.80 A)
&rst
ixpk= 920, nxpk= 10, iat= -1,1100, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 492, 493,
&end
#
# 31 MET HG- 75 ILE H 5.00 (# 921:10 Preassigned 3.93, 4.08 A)
# CHANGED TO MET HG3
&rst
ixpk= 921, nxpk= 10, iat= 479,1100, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 32 GLU HG- 75 ILE H 5.00 (# 922:10 Preassigned 4.44, 5.07 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 922, nxpk= 10, iat= 496,1100, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 75 ILE HG1+ 75 ILE H 4.00 (# 923:10 Preassigned 3.10, 3.47 A)
# CHANGE TO HG13
&rst
ixpk= 923, nxpk= 10, iat= 1111,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 75 ILE HB 75 ILE H 4.00 (# 924:10 Preassigned 2.36, 2.36 A)
&rst
ixpk= 924, nxpk= 10, iat=1104,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 75 ILE HG1- 75 ILE H 4.00 (# 925:10 Preassigned 3.10, 3.47 A)
# CHANGE TO HG12
&rst
ixpk= 925, nxpk= 10, iat= 1110,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 78 GLN H 59 MET H 4.00 (# 941:10 Preassigned 2.96, 2.96 A)
&rst
ixpk= 941, nxpk= 10, iat=1151, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 60 LEU H 59 MET H 6.00 (# 942:10 Preassigned 4.10, 4.10 A)
&rst
ixpk= 942, nxpk= 10, iat= 891, 874, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 59 MET HA 59 MET H 4.00 (# 945:10 Preassigned 3.10, 3.10 A)
&rst
ixpk= 945, nxpk= 10, iat= 876, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 58 ALA HA 59 MET H 3.00 (# 946:10 Preassigned 1.75, 1.75 A)
&rst
ixpk= 946, nxpk= 10, iat= 866, 874, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 59 MET QG 59 MET H 4.00 (# 947:10 Preassigned 3.44, 3.86 A)
&rst
ixpk= 947, nxpk= 10, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 881, 882,
&end
#
# 59 MET HB+ 59 MET H 4.00 (# 948:10 Preassigned 2.61, 3.23 A)
# CHANGED TO MET59 HB3
&rst
ixpk= 948, nxpk= 10, iat= 879, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 59 MET HB- 59 MET H 3.00 (# 949:10 Preassigned 2.61, 3.23 A)
# CHANGED TO MET59 HB2
&rst
ixpk= 949, nxpk= 10, iat= 878, 874, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 77 MET HB- 59 MET H 4.00 (# 950:10 Preassigned 3.07, 3.87 A)
# CHANGED TO HB2
&rst
ixpk= 950, nxpk= 10, iat= 1138, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 58 ALA QB 59 MET H 4.00 (# 951:10 Preassigned 2.86, 3.53 A)
&rst
ixpk= 951, nxpk= 10, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 868, 869, 870,
&end
#
# 47 ALA QB 59 MET H 5.00 (# 952:10 Preassigned 5.05, 5.74 A)
&rst
ixpk= 952, nxpk= 10, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 728, 729, 730,
&end
#
# 79 LEU QD1 59 MET H 4.00 (# 953:10 Preassigned 4.98, 5.40 A)
&rst
ixpk= 953, nxpk= 10, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1177,1178,1179,
&end
#
# 79 LEU HA 59 MET H 5.00 (# 954:10 Preassigned 3.66, 3.66 A)
&rst
ixpk= 954, nxpk= 10, iat=1170, 874, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 57 VAL QG2 59 MET H 5.00 (# 955:10 Preassigned 5.35, 6.32 A)
&rst
ixpk= 955, nxpk= 10, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 858, 859, 860,
&end
#
# 46 ARG H 45 VAL H 5.00 (# 957:10 Preassigned 4.64, 4.64 A)
&rst
ixpk= 957, nxpk= 10, iat= 700, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 45 VAL HA 45 VAL H 4.00 (# 959:10 Preassigned 2.75, 2.75 A)
&rst
ixpk= 959, nxpk= 10, iat= 686, 684, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 44 PRO HA 45 VAL H 3.00 (# 960:10 Preassigned 2.52, 2.52 A)
&rst
ixpk= 960, nxpk= 10, iat= 680, 684, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 88 VAL HA 45 VAL H 5.00 (# 961:10 Preassigned 4.24, 4.24 A)
&rst
ixpk= 961, nxpk= 10, iat=1309, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 44 PRO HB+ 45 VAL H 5.00 (# 962:10 Preassigned 4.40, 4.57 A)
# CHANGE TO HB3
&rst
ixpk= 962, nxpk= 10, iat= 678, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 44 PRO HB- 45 VAL H 4.00 (# 963:10 Preassigned 4.40, 4.57 A)
# CHANGED TO HB2
&rst
ixpk= 963, nxpk= 10, iat= 677, 684, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 45 VAL HB 45 VAL H 4.00 (# 964:10 Preassigned 2.30, 2.30 A)
&rst
ixpk= 964, nxpk= 10, iat= 688, 684, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 75 ILE QD1 45 VAL H 5.00 (# 966:10 Preassigned 5.09, 5.43 A)
&rst
ixpk= 966, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1113,1114,1115,
&end
#
# 43 ILE QG2 45 VAL H 5.00 (# 967:10 Preassigned 3.46, 4.50 A)
&rst
ixpk= 967, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 657, 658, 659,
&end
#
# 52 ALA HA 52 ALA H 4.00 (# 978:10 Preassigned 2.95, 2.95 A)
&rst
ixpk= 978, nxpk= 10, iat= 786, 784, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 53 PRO HA 52 ALA H 5.00 (# 980:10 Preassigned 4.66, 4.66 A)
&rst
ixpk= 980, nxpk= 10, iat= 804, 784, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 51 GLY HA+ 52 ALA H 4.00 (# 981:10 Preassigned 3.46, 3.58 A)
&rst
ixpk= 981, nxpk= 10, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 779, 780,
&end
#
# 51 GLY HA- 52 ALA H 4.00 (# 982:10 Preassigned 3.46, 3.58 A)
&rst
ixpk= 982, nxpk= 10, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 779, 780,
&end
#
# 53 PRO HD- 52 ALA H 4.00 (# 983:10 Unique 4.20, 4.54 A)
&rst
ixpk= 983, nxpk= 10, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 795, 796,
&end
#
# 49 ALA QB 52 ALA H 4.00 (# 984:10 Preassigned 4.25, 5.01 A)
&rst
ixpk= 984, nxpk= 10, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 754, 755, 756,
&end
#
# 52 ALA QB 52 ALA H 3.00 (# 985:10 Preassigned 2.80, 3.14 A)
&rst
ixpk= 985, nxpk= 10, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 788, 789, 790,
&end
#
# 48 VAL QG2 52 ALA H 5.00 (# 986:10 Preassigned 4.65, 5.64 A)
&rst
ixpk= 986, nxpk= 10, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 744, 745, 746,
&end
#
# 73 GLY H 74 PHE H 4.00 (# 991:10 Preassigned 2.86, 2.86 A)
&rst
ixpk= 991, nxpk= 10, iat=1073,1080, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 32 GLU HA 74 PHE H 5.00 (# 994:10 Preassigned 3.97, 3.97 A)
&rst
ixpk= 994, nxpk= 10, iat= 490,1080, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 74 PHE HA 74 PHE H 4.00 (# 995:10 Preassigned 2.81, 2.81 A)
&rst
ixpk= 995, nxpk= 10, iat=1082,1080, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 72 GLY HA+ 74 PHE H 5.00 (# 996:10 Preassigned 3.96, 4.33 A)
&rst
ixpk= 996, nxpk= 10, iat= -1,1080, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1068,1069,
&end
#
# 73 GLY HA+ 74 PHE H 4.00 (# 997:10 Preassigned 2.76, 3.13 A)
# CHANGED TO HA3
&rst
ixpk= 997, nxpk= 10, iat= 1076,1080, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 73 GLY HA- 74 PHE H 4.00 (# 998:10 Preassigned 2.76, 3.13 A)
# CHANGED TO HA2
&rst
ixpk= 998, nxpk= 10, iat= 1075,1080, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 74 PHE QB 74 PHE H 3.00 (# 999:10 Preassigned 2.13, 2.39 A)
&rst
ixpk= 999, nxpk= 10, iat= -1,1080, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1084,1085,
&end
#
# 32 GLU QB 74 PHE H 4.00 (# 1000:10 Preassigned 4.38, 4.95 A)
# BIN 5.0
#&rst
# ixpk= 1000, nxpk= 10, iat= -1,1080, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
#igr1= 492, 493,
#&end
#
# 75 ILE HG1- 74 PHE H 5.00 (# 1001:10 Preassigned 4.74, 5.33 A)
# CHANGE TO HG13
&rst
ixpk= 1001, nxpk= 10, iat= 1110,1080, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 72 GLY HA- 74 PHE H 4.00 (# 1002:10 Preassigned 3.96, 4.33 A)
# CHANGED TO HA2
&rst
ixpk= 1002, nxpk= 10, iat= 1068,1080, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 12 LYS H 11 ASP H 5.00 (# 1009:10 Preassigned 4.55, 4.55 A)
&rst
ixpk= 1009, nxpk= 10, iat= 170, 158, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 35 PHE HZ 11 ASP H 4.00 (# 1012:10 Preassigned 2.32, 2.32 A)
&rst
ixpk= 1012, nxpk= 10, iat= 541, 158, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 10 CYS HA 11 ASP H 3.00 (# 1016:10 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1016, nxpk= 10, iat= 150, 158, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 11 ASP HA 11 ASP H 4.00 (# 1017:10 Preassigned 2.93, 2.93 A)
&rst
ixpk= 1017, nxpk= 10, iat= 160, 158, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 41 CYS HB+ 11 ASP H 5.00 (# 1018:10 Preassigned 5.19, 5.21 A)
# CHANGED TO CYS HB2
&rst
ixpk= 1018, nxpk= 10, iat= 621, 158, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 41 CYS HB- 11 ASP H 5.00 (# 1019:10 Preassigned 5.19, 5.21 A)
# CHANGED TO CYS HB3
&rst
ixpk= 1019, nxpk= 10, iat= 622, 158, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 11 ASP HB+ 11 ASP H 3.00 (# 1020:10 Preassigned 2.59, 2.64 A)
&rst
ixpk= 1020, nxpk= 10, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 10 CYS HB- 11 ASP H 5.00 (# 1021:10 Preassigned 2.98, 3.46 A)
# CHANGED TO HB2
&rst
ixpk= 1021, nxpk= 10, iat= 152, 158, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 14 LYS HB- 11 ASP H 5.00 (# 1022:10 Preassigned 4.39, 5.25 A)
# CHANGED TO LYS HB2
&rst
ixpk= 1022, nxpk= 10, iat= 206, 158, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 15 PHE HA 36 SER H 5.00 (# 1038:10 Preassigned 3.58, 3.58 A)
&rst
ixpk= 1038, nxpk= 10, iat= 226, 549, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 35 PHE HA 36 SER H 4.00 (# 1039:10 Preassigned 2.24, 2.24 A)
&rst
ixpk= 1039, nxpk= 10, iat= 531, 549, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 36 SER HA 36 SER H 4.00 (# 1041:10 Preassigned 2.90, 2.90 A)
&rst
ixpk= 1041, nxpk= 10, iat= 551, 549, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 37 GLY H 36 SER H 4.00 (# 1042:10 Preassigned 3.26, 3.26 A)
&rst
ixpk= 1042, nxpk= 10, iat= 560, 549, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 36 SER HB+ 36 SER H 5.00 (# 1043:10 Preassigned 2.41, 2.51 A)
&rst
ixpk= 1043, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 553, 554,
&end
#
# 36 SER HB- 36 SER H 5.00 (# 1044:10 Preassigned 2.41, 2.51 A)
&rst
ixpk= 1044, nxpk= 10, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 553, 554,
&end
#
# 35 PHE HB+ 36 SER H 5.00 (# 1045:10 Preassigned 4.48, 4.50 A)
# CHANGED TO F35 HB2
&rst
ixpk= 1045, nxpk= 10, iat= 533, 549, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 14 LYS HB+ 36 SER H 4.00 (# 1046:10 Preassigned 3.13, 3.61 A)
# CHANGED TO HB3
&rst
ixpk= 1046, nxpk= 10, iat= 207, 549, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 14 LYS HB- 36 SER H 4.00 (# 1047:10 Preassigned 3.13, 3.61 A)
# CHANGED TO LYS HB2
&rst
ixpk= 1047, nxpk= 10, iat= 206, 549, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 27 ASP H 26 HIS H 4.00 (# 1052:10 Preassigned 2.15, 2.15 A)
&rst
ixpk= 1052, nxpk= 10, iat= 413, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 25 GLY H 26 HIS H 4.00 (# 1053:10 Preassigned 2.62, 2.62 A)
&rst
ixpk= 1053, nxpk= 10, iat= 389, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR H 26 HIS H 4.00 (# 1056:10 Preassigned 2.61, 2.61 A)
&rst
ixpk= 1056, nxpk= 10, iat= 425, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 26 HIS HA 26 HIS H 4.00 (# 1058:10 Preassigned 2.92, 2.92 A)
&rst
ixpk= 1058, nxpk= 10, iat= 398, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 25 GLY HA2 26 HIS H 4.00 (# 1060:10 Preassigned 3.42, 3.42 A)
&rst
ixpk= 1060, nxpk= 10, iat= 391, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 SER HA 26 HIS H 5.00 (# 1061:10 Preassigned 4.44, 4.44 A)
&rst
ixpk= 1061, nxpk= 10, iat= 380, 396, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 25 GLY HA3 26 HIS H 4.00 (# 1062:10 Preassigned 3.59, 3.59 A)
&rst
ixpk= 1062, nxpk= 10, iat= 392, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 SER QB 26 HIS H 4.00 (# 1063:10 Preassigned 3.99, 4.14 A)
&rst
ixpk= 1063, nxpk= 10, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 382, 383,
&end
#
# 26 HIS HB+ 26 HIS H 4.00 (# 1064:10 Preassigned 2.81, 3.35 A)
&rst
ixpk= 1064, nxpk= 10, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 400, 401,
&end
#
# 27 ASP HB2 26 HIS H 6.00 (# 1065:10 Preassigned 5.02, 5.02 A)
&rst
ixpk= 1065, nxpk= 10, iat= 417, 396, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 26 HIS HB- 26 HIS H 4.00 (# 1066:10 Preassigned 2.81, 3.35 A)
&rst
ixpk= 1066, nxpk= 10, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 400, 401,
&end
#
# 98 LYS H 97 GLN HE22 5.00 (# 1072:10 Preassigned 3.76, 3.76 A)
&rst
ixpk= 1072, nxpk= 10, iat=1481,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 99 GLY HA2 97 GLN HE22 5.00 (# 1075:10 Preassigned 3.44, 3.44 A)
&rst
ixpk= 1075, nxpk= 10, iat=1505,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 97 GLN QG 97 GLN HE22 4.00 (# 1076:10 Preassigned 2.19, 2.67 A)
&rst
ixpk= 1076, nxpk= 10, iat= -1,1477, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 97 GLN HB+ 97 GLN HE22 4.00 (# 1077:10 Preassigned 4.49, 4.54 A)
# CHANGED TO HB2
# BIN 4.5
&rst
ixpk= 1077, nxpk= 10, iat= 1468,1477, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80,
&end
#
# 98 LYS HG- 97 GLN HE22 5.00 (# 1078:10 Preassigned 4.69, 5.08 A)
# CHANGED TO HG3
&rst
ixpk= 1078, nxpk= 10, iat= 1489,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 54 ASP H 55 VAL H 4.00 (# 1083:10 Preassigned 2.29, 2.29 A)
&rst
ixpk= 1083, nxpk= 10, iat= 808, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 54 ASP HA 55 VAL H 4.00 (# 1086:10 Preassigned 3.38, 3.38 A)
&rst
ixpk= 1086, nxpk= 10, iat= 810, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 53 PRO HA 55 VAL H 5.00 (# 1087:10 Preassigned 3.97, 3.97 A)
&rst
ixpk= 1087, nxpk= 10, iat= 804, 820, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 55 VAL HA 55 VAL H 4.00 (# 1088:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 1088, nxpk= 10, iat= 822, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 54 ASP HB+ 55 VAL H 5.00 (# 1089:10 Preassigned 3.34, 3.82 A)
# CHANGED TO D54 HB3
&rst
ixpk= 1089, nxpk= 10, iat= 813, 820, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 54 ASP HB- 55 VAL H 5.00 (# 1090:10 Preassigned 3.34, 3.82 A)
# CHANGED TO D54 HB2
&rst
ixpk= 1090, nxpk= 10, iat= 812, 820, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 55 VAL HB 55 VAL H 3.00 (# 1091:10 Preassigned 2.83, 2.83 A)
&rst
ixpk= 1091, nxpk= 10, iat= 824, 820, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 52 ALA QB 55 VAL H 5.00 (# 1092:10 Preassigned 3.64, 4.11 A)
&rst
ixpk= 1092, nxpk= 10, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 788, 789, 790,
&end
#
# 55 VAL QQG 55 VAL H 3.00 (# 1093:10 Preassigned 2.61, 4.14 A)
&rst
ixpk= 1093, nxpk= 10, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 13 ALA H 14 LYS H 4.00 (# 1103:10 Preassigned 2.89, 2.89 A)
&rst
ixpk= 1103, nxpk= 10, iat= 192, 202, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE H 14 LYS H 4.00 (# 1104:10 Preassigned 2.66, 2.66 A)
&rst
ixpk= 1104, nxpk= 10, iat= 224, 202, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 13 ALA HA 14 LYS H 4.00 (# 1107:10 Preassigned 3.21, 3.21 A)
&rst
ixpk= 1107, nxpk= 10, iat= 194, 202, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 14 LYS HA 14 LYS H 4.00 (# 1108:10 Preassigned 3.00, 3.00 A)
&rst
ixpk= 1108, nxpk= 10, iat= 204, 202, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 11 ASP HB- 14 LYS H 4.00 (# 1109:10 Preassigned 2.91, 3.72 A)
&rst
ixpk= 1109, nxpk= 10, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 162, 163,
&end
#
# 14 LYS HB+ 14 LYS H 4.00 (# 1110:10 Preassigned 2.96, 3.48 A)
# CHANGED TO HB3
&rst
ixpk= 1110, nxpk= 10, iat= 207, 202, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 13 ALA QB 14 LYS H 4.00 (# 1111:10 Preassigned 4.06, 4.48 A)
&rst
ixpk= 1111, nxpk= 10, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 196, 197, 198,
&end
#
# 14 LYS HB- 14 LYS H 4.00 (# 1112:10 Preassigned 2.96, 3.48 A)
# CHANGED TO LYS HB2
&rst
ixpk= 1112, nxpk= 10, iat= 206, 202, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 14 LYS HG- 14 LYS H 4.00 (# 1113:10 Preassigned 3.02, 3.73 A)
&rst
ixpk= 1113, nxpk= 10, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 209, 210,
&end
#
# 97 GLN QG 97 GLN HE21 5.00 (# 1117:10 Preassigned 3.37, 3.64 A)
&rst
ixpk= 1117, nxpk= 10, iat= -1,1476, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1471,1472,
&end
#
# 81 PRO HG+ 97 GLN HE21 4.00 (# 1118:10 Preassigned 4.18, 4.84 A)
# CHANGED TO HG2
# BIN TO 5.2
&rst
ixpk= 1118, nxpk= 10, iat= 1205,1476, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.50,
&end
#
# 79 LEU HB+ 97 GLN HE21 5.00 (# 1119:10 Preassigned 4.30, 4.94 A)
# CHANGED TO HB2
&rst
ixpk= 1119, nxpk= 10, iat= 1172,1476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 85 ILE H 48 VAL H 4.00 (# 1137:10 Preassigned 2.59, 2.59 A)
&rst
ixpk= 1137, nxpk= 10, iat=1248, 734, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 47 ALA H 48 VAL H 5.00 (# 1139:10 Preassigned 4.30, 4.30 A)
&rst
ixpk= 1139, nxpk= 10, iat= 724, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 47 ALA HA 48 VAL H 3.00 (# 1140:10 Preassigned 2.04, 2.04 A)
&rst
ixpk= 1140, nxpk= 10, iat= 726, 734, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 48 VAL HA 48 VAL H 4.00 (# 1141:10 Preassigned 2.98, 2.98 A)
&rst
ixpk= 1141, nxpk= 10, iat= 736, 734, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 86 ILE HA 48 VAL H 5.00 (# 1142:10 Preassigned 3.45, 3.45 A)
&rst
ixpk= 1142, nxpk= 10, iat=1269, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 48 VAL HB 48 VAL H 5.00 (# 1143:10 Preassigned 3.98, 3.98 A)
&rst
ixpk= 1143, nxpk= 10, iat= 738, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 84 ASN HB- 48 VAL H 5.00 (# 1144:10 Preassigned 3.70, 3.72 A)
# CHANGED TO HB3
&rst
ixpk= 1144, nxpk= 10, iat= 1239, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 85 ILE HB 48 VAL H 4.00 (# 1145:10 Preassigned 3.29, 3.29 A)
&rst
ixpk= 1145, nxpk= 10, iat=1252, 734, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 85 ILE HG12 48 VAL H 6.00 (# 1146:10 Preassigned 5.82, 5.82 A)
&rst
ixpk= 1146, nxpk= 10, iat=1258, 734, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 47 ALA QB 48 VAL H 4.00 (# 1147:10 Preassigned 3.23, 3.87 A)
&rst
ixpk= 1147, nxpk= 10, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 728, 729, 730,
&end
#
# 48 VAL QG2 48 VAL H 3.00 (# 1148:10 Preassigned 2.26, 3.19 A)
&rst
ixpk= 1148, nxpk= 10, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 744, 745, 746,
&end
#
# 86 ILE HG1- 48 VAL H 5.00 (# 1149:10 Preassigned 4.41, 4.56 A)
# CHANGED TO HG12
&rst
ixpk= 1149, nxpk= 10, iat= 1277, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 57 VAL QG2 48 VAL H 5.00 (# 1150:10 Preassigned 4.12, 4.99 A)
&rst
ixpk= 1150, nxpk= 10, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 858, 859, 860,
&end
#
# 24 SER QB 25 GLY H 5.00 (# 1156:10 Preassigned 4.42, 4.44 A)
&rst
ixpk= 1156, nxpk= 10, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 382, 383,
&end
#
# 26 HIS H 25 GLY H 4.00 (# 1159:10 Preassigned 2.62, 2.62 A)
&rst
ixpk= 1159, nxpk= 10, iat= 396, 389, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 25 GLY HA2 25 GLY H 4.00 (# 1161:10 Preassigned 2.24, 2.24 A)
&rst
ixpk= 1161, nxpk= 10, iat= 391, 389, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 SER HA 25 GLY H 5.00 (# 1162:10 Preassigned 3.38, 3.38 A)
&rst
ixpk= 1162, nxpk= 10, iat= 380, 389, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 25 GLY HA3 25 GLY H 3.00 (# 1163:10 Preassigned 2.88, 2.88 A)
&rst
ixpk= 1163, nxpk= 10, iat= 392, 389, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 23 ASP QB 25 GLY H 5.00 (# 1164:10 Preassigned 2.34, 3.14 A)
&rst
ixpk= 1164, nxpk= 10, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 370, 371,
&end
#
# 74 PHE H 73 GLY H 4.00 (# 1167:10 Preassigned 2.86, 2.86 A)
&rst
ixpk= 1167, nxpk= 10, iat=1080,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 73 GLY HA+ 73 GLY H 4.00 (# 1170:10 Preassigned 2.51, 2.74 A)
# CHANGED TO HA3
&rst
ixpk= 1170, nxpk= 10, iat= 1076,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 72 GLY HA- 73 GLY H 4.00 (# 1171:10 Preassigned 2.34, 2.44 A)
# CHANGED TO HA2
&rst
ixpk= 1171, nxpk= 10, iat= 1068,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 73 GLY HA- 73 GLY H 4.00 (# 1172:10 Preassigned 2.51, 2.74 A)
# CHANGED TO HA2
&rst
ixpk= 1172, nxpk= 10, iat= 1075,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 74 PHE QB 73 GLY H 5.00 (# 1173:10 Preassigned 4.81, 4.82 A)
&rst
ixpk= 1173, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1084,1085,
&end
#
# 67 MET QG 73 GLY H 5.00 (# 1174:10 Preassigned 3.34, 4.14 A)
&rst
ixpk= 1174, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1006,1007,
&end
#
# 33 VAL QG2 73 GLY H 5.00 (# 1175:10 Preassigned 5.02, 5.62 A)
&rst
ixpk= 1175, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 513, 514, 515,
&end
#
# 43 ILE QD1 73 GLY H 4.00 (# 1176:10 Preassigned 3.12, 3.87 A)
&rst
ixpk= 1176, nxpk= 10, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 664, 665, 666,
&end
#
# 55 VAL H 54 ASP H 4.00 (# 1185:10 Preassigned 2.29, 2.29 A)
&rst
ixpk= 1185, nxpk= 10, iat= 820, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 52 ALA HA 54 ASP H 5.00 (# 1186:10 Preassigned 4.03, 4.03 A)
&rst
ixpk= 1186, nxpk= 10, iat= 786, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 53 PRO HA 54 ASP H 4.00 (# 1188:10 Preassigned 3.17, 3.17 A)
&rst
ixpk= 1188, nxpk= 10, iat= 804, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 53 PRO HD- 54 ASP H 5.00 (# 1189:10 Preassigned 3.03, 3.47 A)
&rst
ixpk= 1189, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 795, 796,
&end
#
# 54 ASP HB+ 54 ASP H 4.00 (# 1190:10 Preassigned 2.73, 3.23 A)
# CHANGED TO D54 HB3
&rst
ixpk= 1190, nxpk= 10, iat= 813, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 54 ASP HB- 54 ASP H 4.00 (# 1191:10 Preassigned 2.73, 3.23 A)
# CHANGED TO D54 HB2
&rst
ixpk= 1191, nxpk= 10, iat= 812, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 53 PRO HG+ 54 ASP H 4.00 (# 1192:10 Preassigned 2.82, 3.62 A)
&rst
ixpk= 1192, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 798, 799,
&end
#
# 53 PRO HG- 54 ASP H 4.00 (# 1193:10 Preassigned 2.82, 3.62 A)
&rst
ixpk= 1193, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 798, 799,
&end
#
# 52 ALA QB 54 ASP H 5.00 (# 1194:10 Preassigned 4.22, 4.85 A)
&rst
ixpk= 1194, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 788, 789, 790,
&end
#
# 54 ASP HA 54 ASP H 4.00 (# 1198:10 Preassigned 2.89, 2.89 A)
&rst
ixpk= 1198, nxpk= 10, iat= 810, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 53 PRO HD+ 54 ASP H 5.00 (# 1199:10 Preassigned 3.03, 3.47 A)
&rst
ixpk= 1199, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 795, 796,
&end
#
# 53 PRO HB+ 54 ASP H 5.00 (# 1200:10 Preassigned 3.75, 4.02 A)
&rst
ixpk= 1200, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 801, 802,
&end
#
# 55 VAL QQG 54 ASP H 4.00 (# 1201:10 Preassigned 3.89, 5.95 A)
&rst
ixpk= 1201, nxpk= 10, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 62 THR HA 64 ASN H 5.00 (# 1213:10 Preassigned 5.24, 5.24 A)
# BIN 6
&rst
ixpk= 1213, nxpk= 10, iat= 931, 957, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 64 ASN HA 64 ASN H 4.00 (# 1214:10 Preassigned 2.94, 2.94 A)
&rst
ixpk= 1214, nxpk= 10, iat= 959, 957, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 63 PRO HA 64 ASN H 4.00 (# 1215:10 Preassigned 3.63, 3.63 A)
&rst
ixpk= 1215, nxpk= 10, iat= 953, 957, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 63 PRO HD+ 64 ASN H 5.00 (# 1216:10 Preassigned 3.93, 4.17 A)
# CHANGED TO HD3
&rst
ixpk= 1216, nxpk= 10, iat= 945, 957, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 63 PRO HD- 64 ASN H 4.00 (# 1217:10 Preassigned 3.93, 4.17 A)
# CHANGED TO HD2
&rst
ixpk= 1217, nxpk= 10, iat= 944, 957, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 64 ASN HB+ 64 ASN H 5.00 (# 1218:10 Preassigned 2.47, 2.74 A)
# CHANGED TO HB3
&rst
ixpk= 1218, nxpk= 10, iat= 962, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 64 ASN HB- 64 ASN H 4.00 (# 1219:10 Preassigned 2.47, 2.74 A)
# CHANGED TO HB2
&rst
ixpk= 1219, nxpk= 10, iat= 961, 957, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 63 PRO HG2 64 ASN H 5.00 (# 1220:10 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1220, nxpk= 10, iat= 947, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 63 PRO HB- 64 ASN H 5.00 (# 1221:10 Preassigned 2.39, 3.10 A)
# CHANGED TO HB2
&rst
ixpk= 1221, nxpk= 10, iat= 950, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 63 PRO HG3 64 ASN H 5.00 (# 1222:10 Preassigned 3.71, 3.71 A)
&rst
ixpk= 1222, nxpk= 10, iat= 948, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 60 LEU QD1 64 ASN H 5.00 (# 1223:10 Preassigned 5.28, 6.21 A)
&rst
ixpk= 1223, nxpk= 10, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 900, 901, 902,
&end
#
# 8 THR HA 8 THR H 4.00 (# 1225:10 Preassigned 2.84, 2.84 A)
&rst
ixpk= 1225, nxpk= 10, iat= 119, 117, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 8 THR HB 8 THR H 4.00 (# 1226:10 Preassigned 3.62, 3.62 A)
&rst
ixpk= 1226, nxpk= 10, iat= 121, 117, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 7 TYR HB+ 8 THR H 4.00 (# 1227:10 Preassigned 3.12, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 1227, nxpk= 10, iat= 101, 117, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 7 TYR HB- 8 THR H 5.00 (# 1228:10 Preassigned 3.12, 3.60 A)
# CHANGED TO HB2
&rst
ixpk= 1228, nxpk= 10, iat= 100, 117, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 8 THR HG2 8 THR H 4.00 (# 1229:10 Preassigned 2.27, 3.12 A)
&rst
ixpk= 1229, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 123, 124, 125,
&end
#
# 67 MET H 41 CYS H 4.00 (# 1234:10 Preassigned 3.23, 3.23 A)
&rst
ixpk= 1234, nxpk= 10, iat= 999, 617, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 40 PRO HA 41 CYS H 3.00 (# 1236:10 Preassigned 2.56, 2.56 A)
&rst
ixpk= 1236, nxpk= 10, iat= 613, 617, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 39 LYS HA 41 CYS H 4.00 (# 1237:10 Preassigned 3.59, 3.59 A)
&rst
ixpk= 1237, nxpk= 10, iat= 583, 617, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 41 CYS HB+ 41 CYS H 5.00 (# 1238:10 Preassigned 3.69, 3.83 A)
# CHANGED TO CYS HB2
&rst
ixpk= 1238, nxpk= 10, iat= 621, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 41 CYS HB- 41 CYS H 5.00 (# 1239:10 Preassigned 3.69, 3.83 A)
# CHANGED TO CYS HB3
&rst
ixpk= 1239, nxpk= 10, iat= 622, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 40 PRO HB+ 41 CYS H 4.00 (# 1240:10 Preassigned 2.74, 3.33 A)
&rst
ixpk= 1240, nxpk= 10, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 610, 611,
&end
#
# 67 MET HB2 41 CYS H 4.00 (# 1241:10 Preassigned 3.73, 3.73 A)
# BIN 4.5
&rst
ixpk= 1241, nxpk= 10, iat=1003, 617, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80, &end
#
# 40 PRO HG+ 41 CYS H 4.00 (# 1242:10 Preassigned 3.69, 4.32 A)
# CHANGED TO HG3
# BIN 5
&rst
ixpk= 1242, nxpk= 10, iat= 608, 617, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.40,
&end
#
# 40 PRO HB- 41 CYS H 4.00 (# 1243:10 Preassigned 2.74, 3.33 A)
&rst
ixpk= 1243, nxpk= 10, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 610, 611,
&end
#
# 39 LYS HB- 41 CYS H 4.00 (# 1244:10 Preassigned 4.33, 5.19 A)
# BIN 5
# CHANGED TO LYS39 HB3
&rst
ixpk= 1244, nxpk= 10, iat= 586, 617, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00,
&end
#
# 66 THR HG2 41 CYS H 4.00 (# 1245:10 Preassigned 4.63, 5.29 A)
&rst
ixpk= 1245, nxpk= 10, iat= -1, 617, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 97 GLN H 82 GLY H 4.00 (# 1253:10 Preassigned 2.76, 2.76 A)
&rst
ixpk= 1253, nxpk= 10, iat=1464,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HD21 82 GLY H 5.00 (# 1254:10 Preassigned 3.34, 3.34 A)
&rst
ixpk= 1254, nxpk= 10, iat=1243,1215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 82 GLY HA+ 82 GLY H 4.00 (# 1255:10 Preassigned 2.44, 2.70 A)
# CHANGED TO HA2
&rst
ixpk= 1255, nxpk= 10, iat= 1217,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 81 PRO HA 82 GLY H 3.00 (# 1256:10 Preassigned 1.78, 1.78 A)
&rst
ixpk= 1256, nxpk= 10, iat=1211,1215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 82 GLY HA- 82 GLY H 4.00 (# 1257:10 Preassigned 2.44, 2.70 A)
# CHANGED TO HA3
&rst
ixpk= 1257, nxpk= 10, iat= 1218,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 97 GLN QG 82 GLY H 4.00 (# 1258:10 Preassigned 3.52, 3.84 A)
&rst
ixpk= 1258, nxpk= 10, iat= -1,1215, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 81 PRO HB+ 82 GLY H 4.00 (# 1259:10 Preassigned 3.02, 3.52 A)
# CHANGED TO HB3
&rst
ixpk= 1259, nxpk= 10, iat= 1209,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 97 GLN HB- 82 GLY H 4.00 (# 1260:10 Preassigned 2.01, 2.81 A)
# CHANGED TO HB3
&rst
ixpk= 1260, nxpk= 10, iat= 1469,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 81 PRO HG- 82 GLY H 5.00 (# 1261:10 Preassigned 3.91, 4.43 A)
# CHANGED TO HG3
&rst
ixpk= 1261, nxpk= 10, iat= 1206,1215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 34 ALA H 16 THR H 4.00 (# 1266:10 Preassigned 3.15, 3.15 A)
&rst
ixpk= 1266, nxpk= 10, iat= 519, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HD1 16 THR H 5.00 (# 1268:10 Preassigned 3.22, 3.22 A)
&rst
ixpk= 1268, nxpk= 10, iat= 232, 244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 PHE HA 16 THR H 3.00 (# 1269:10 Preassigned 2.07, 2.07 A)
&rst
ixpk= 1269, nxpk= 10, iat= 226, 244, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 35 PHE HA 16 THR H 4.00 (# 1270:10 Preassigned 3.80, 3.80 A)
&rst
ixpk= 1270, nxpk= 10, iat= 531, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 16 THR HA 16 THR H 4.00 (# 1272:10 Preassigned 2.90, 2.90 A)
&rst
ixpk= 1272, nxpk= 10, iat= 246, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 16 THR HB 16 THR H 5.00 (# 1273:10 Preassigned 3.72, 3.72 A)
&rst
ixpk= 1273, nxpk= 10, iat= 248, 244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 PHE HB2 16 THR H 4.00 (# 1274:10 Preassigned 3.75, 3.75 A)
&rst
ixpk= 1274, nxpk= 10, iat= 228, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HB3 16 THR H 4.00 (# 1275:10 Preassigned 2.54, 2.54 A)
&rst
ixpk= 1275, nxpk= 10, iat= 229, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL HB 16 THR H 4.00 (# 1276:10 Preassigned 3.94, 3.94 A)
&rst
ixpk= 1276, nxpk= 10, iat= 507, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 34 ALA QB 16 THR H 4.00 (# 1277:10 Preassigned 4.26, 5.08 A)
&rst
ixpk= 1277, nxpk= 10, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 523, 524, 525,
&end
#
# 16 THR HG2 16 THR H 4.00 (# 1278:10 Preassigned 3.60, 4.20 A)
&rst
ixpk= 1278, nxpk= 10, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 250, 251, 252,
&end
#
# 33 VAL QG1 16 THR H 5.00 (# 1279:10 Preassigned 4.63, 5.34 A)
&rst
ixpk= 1279, nxpk= 10, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 509, 510, 511,
&end
#
# 91 LEU QD1 16 THR H 5.00 (# 1280:10 Preassigned 4.83, 5.47 A)
#&rst
# ixpk= 1280, nxpk= 10, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
#igr1=1354,1355,1356,
#&end
#
# 91 LEU QD2 16 THR H 5.00 (# 1281:10 Preassigned 3.15, 4.04 A)
&rst
ixpk= 1281, nxpk= 10, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 71 GLY HA2 72 GLY H 5.00 (# 1289:10 Preassigned 3.52, 3.52 A)
&rst
ixpk= 1289, nxpk= 10, iat=1061,1066, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 71 GLY HA3 72 GLY H 4.00 (# 1293:10 Preassigned 2.19, 2.19 A)
&rst
ixpk= 1293, nxpk= 10, iat=1062,1066, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 30 VAL H 31 MET H 6.00 (# 1308:10 Preassigned 4.46, 4.46 A)
&rst
ixpk= 1308, nxpk= 10, iat= 455, 471, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 30 VAL HA 31 MET H 3.00 (# 1310:10 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1310, nxpk= 10, iat= 457, 471, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 31 MET HG+ 31 MET H 4.00 (# 1311:10 Preassigned 2.27, 2.85 A)
# CHANGED TO MET HG2
&rst
ixpk= 1311, nxpk= 10, iat= 478, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 31 MET HB+ 31 MET H 5.00 (# 1312:10 Preassigned 3.45, 3.74 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 1312, nxpk= 10, iat= 475, 471, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 30 VAL HB 31 MET H 4.00 (# 1313:10 Preassigned 2.81, 2.81 A)
&rst
ixpk= 1313, nxpk= 10, iat= 459, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 31 MET HB- 31 MET H 4.00 (# 1314:10 Preassigned 3.45, 3.74 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 1314, nxpk= 10, iat= 476, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 75 ILE HG1+ 31 MET H 4.00 (# 1315:10 Preassigned 4.68, 4.97 A)
# CHANGE TO HG13
&rst
ixpk= 1315, nxpk= 10, iat= 1111, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 30 VAL QG1 31 MET H 4.00 (# 1316:10 Preassigned 3.86, 4.51 A)
&rst
ixpk= 1316, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 30 VAL QG2 31 MET H 4.00 (# 1317:10 Preassigned 4.55, 5.01 A)
&rst
ixpk= 1317, nxpk= 10, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 465, 466, 467,
&end
#
# 74 PHE HD1 31 MET H 5.00 (# 1318:10 Preassigned 4.78, 4.78 A)
&rst
ixpk= 1318, nxpk= 10, iat=1088, 471, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 MET HA 31 MET H 4.00 (# 1320:10 Preassigned 2.99, 2.99 A)
&rst
ixpk= 1320, nxpk= 10, iat= 473, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 21 PRO HA 31 MET H 6.00 (# 1321:10 Preassigned 4.77, 4.77 A)
&rst
ixpk= 1321, nxpk= 10, iat= 348, 471, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 31 MET HG- 31 MET H 4.00 (# 1322:10 Preassigned 2.27, 2.85 A)
# CHANGED TO MET HG3
&rst
ixpk= 1322, nxpk= 10, iat= 479, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 75 ILE HB 31 MET H 4.00 (# 1324:10 Preassigned 2.45, 2.45 A)
&rst
ixpk= 1324, nxpk= 10, iat=1104, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HE21 99 GLY H 5.00 (# 1332:10 Preassigned 3.41, 3.41 A)
&rst
ixpk= 1332, nxpk= 10, iat=1476,1503, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 98 LYS HA 99 GLY H 3.00 (# 1334:10 Preassigned 3.26, 3.26 A)
# BIN 3 to 3.4
&rst
ixpk= 1334, nxpk= 10, iat=1483,1503, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.80, &end
#
# 99 GLY HA2 99 GLY H 4.00 (# 1335:10 Preassigned 2.23, 2.23 A)
&rst
ixpk= 1335, nxpk= 10, iat=1505,1503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 99 GLY HA3 99 GLY H 4.00 (# 1336:10 Preassigned 2.84, 2.84 A)
&rst
ixpk= 1336, nxpk= 10, iat=1506,1503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 81 PRO HG+ 99 GLY H 4.00 (# 1337:10 Preassigned 4.97, 5.24 A)
# BIN 5
# CHANGED TO HG2
&rst
ixpk= 1337, nxpk= 10, iat= 1205,1503, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 98 LYS QB 99 GLY H 3.00 (# 1338:10 Preassigned 2.78, 3.43 A)
&rst
ixpk= 1338, nxpk= 10, iat= -1,1503, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1485,1486,
&end
#
# 98 LYS QD 99 GLY H 5.00 (# 1339:10 Preassigned 5.09, 5.69 A)
&rst
ixpk= 1339, nxpk= 10, iat= -1,1503, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1491,1492,
&end
#
# 98 LYS HG- 99 GLY H 4.00 (# 1340:10 Preassigned 4.25, 4.79 A)
# CHANGED TO HG3
&rst
ixpk= 1340, nxpk= 10, iat= 1489,1503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 64 ASN HB+ 64 ASN HD21 5.00 (# 1354:10 Preassigned 3.62, 3.86 A)
# CHANGED TO HB3
&rst
ixpk= 1354, nxpk= 10, iat= 962, 966, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 64 ASN HB- 64 ASN HD21 4.00 (# 1355:10 Preassigned 3.62, 3.86 A)
# CHANGED TO HB2
&rst
ixpk= 1355, nxpk= 10, iat= 961, 966, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 94 GLN QG 94 GLN HE21 5.00 (# 1370:10 Preassigned 3.50, 3.69 A)
&rst
ixpk= 1370, nxpk= 10, iat= -1,1415, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1410,1411,
&end
#
# 78 GLN HG3 78 GLN HE21 4.00 (# 1375:10 Preassigned 3.46, 3.46 A)
&rst
ixpk= 1375, nxpk= 10, iat=1159,1163, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HG2 78 GLN HE21 5.00 (# 1376:10 Preassigned 3.35, 3.89 A)
&rst
ixpk= 1376, nxpk= 10, iat= -1,1163, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 431, 432, 433,
&end
#
# 61 ILE H 62 THR H 4.00 (# 1377:10 Preassigned 1.80, 1.80 A)
&rst
ixpk= 1377, nxpk= 10, iat= 910, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 76 GLU H 62 THR H 5.00 (# 1378:10 Preassigned 3.55, 3.55 A)
&rst
ixpk= 1378, nxpk= 10, iat=1119, 929, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 77 MET HA 62 THR H 5.00 (# 1380:10 Preassigned 3.87, 3.87 A)
&rst
ixpk= 1380, nxpk= 10, iat=1136, 929, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 62 THR HA 62 THR H 4.00 (# 1382:10 Preassigned 3.03, 3.03 A)
&rst
ixpk= 1382, nxpk= 10, iat= 931, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 62 THR HB 62 THR H 4.00 (# 1383:10 Preassigned 3.93, 3.93 A)
&rst
ixpk= 1383, nxpk= 10, iat= 933, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 60 LEU HA 62 THR H 4.00 (# 1384:10 Preassigned 3.25, 3.25 A)
&rst
ixpk= 1384, nxpk= 10, iat= 893, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 61 ILE HA 62 THR H 4.00 (# 1385:10 Preassigned 3.17, 3.17 A)
&rst
ixpk= 1385, nxpk= 10, iat= 912, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 76 GLU QB 62 THR H 4.00 (# 1386:10 Preassigned 3.63, 4.38 A)
&rst
ixpk= 1386, nxpk= 10, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1123,1124,
&end
#
# 61 ILE HB 62 THR H 4.00 (# 1387:10 Preassigned 3.24, 3.24 A)
&rst
ixpk= 1387, nxpk= 10, iat= 914, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 62 THR HG2 62 THR H 4.00 (# 1388:10 Preassigned 2.71, 3.63 A)
&rst
ixpk= 1388, nxpk= 10, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 935, 936, 937,
&end
#
# 61 ILE QG2 62 THR H 4.00 (# 1389:10 Preassigned 4.57, 4.96 A)
&rst
ixpk= 1389, nxpk= 10, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 916, 917, 918,
&end
#
# 61 ILE QD1 62 THR H 4.00 (# 1390:10 Preassigned 4.47, 5.16 A)
# BIN 4.8 up to 5
&rst
ixpk= 1390, nxpk= 10, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr1= 923, 924, 925,
&end
#
# 75 ILE QG2 62 THR H 5.00 (# 1391:10 Preassigned 4.92, 5.85 A)
&rst
ixpk= 1391, nxpk= 10, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1106,1107,1108,
&end
#
# 90 GLU H 89 GLY H 5.00 (# 1392:10 Preassigned 4.15, 4.15 A)
&rst
ixpk= 1392, nxpk= 10, iat=1330,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 45 VAL HA 89 GLY H 4.00 (# 1394:10 Preassigned 3.43, 3.43 A)
&rst
ixpk= 1394, nxpk= 10, iat= 686,1323, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 89 GLY HA3 89 GLY H 4.00 (# 1395:10 Preassigned 3.01, 3.01 A)
&rst
ixpk= 1395, nxpk= 10, iat=1326,1323, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 88 VAL HA 89 GLY H 3.00 (# 1396:10 Preassigned 2.27, 2.27 A)
&rst
ixpk= 1396, nxpk= 10, iat=1309,1323, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA2 89 GLY H 3.00 (# 1397:10 Preassigned 2.50, 2.50 A)
&rst
ixpk= 1397, nxpk= 10, iat=1325,1323, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 87 TYR HB+ 89 GLY H 5.00 (# 1399:10 Preassigned 2.48, 3.07 A)
# CHANGED TO HB3
&rst
ixpk= 1399, nxpk= 10, iat= 1291,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 44 PRO HB+ 89 GLY H 4.00 (# 1400:10 Preassigned 3.07, 3.84 A)
# CHANGED TO HB3
# BIN 5
&rst
ixpk= 1400, nxpk= 10, iat= 678,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 44 PRO HG- 89 GLY H 4.00 (# 1401:10 Preassigned 2.52, 3.31 A)
# CHANGE TO HG2
&rst
ixpk= 1401, nxpk= 10, iat= 674,1323, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 46 ARG HB- 89 GLY H 5.00 (# 1402:10 Preassigned 5.33, 5.99 A)
# CHANGE TO ARG HB2
#&rst
# ixpk= 1402, nxpk= 10, iat= 704,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
#&end
#
# 46 ARG HG+ 89 GLY H 5.00 (# 1403:10 Preassigned 3.87, 4.69 A)
# CHANGED TO R46 HG2
&rst
ixpk= 1403, nxpk= 10, iat= 707,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 88 VAL HB 89 GLY H 5.00 (# 1404:10 Preassigned 4.66, 4.66 A)
&rst
ixpk= 1404, nxpk= 10, iat=1311,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 86 ILE QG2 89 GLY H 6.00 (# 1405:10 Preassigned 6.80, 7.28 A)
#&rst
# ixpk= 1405, nxpk= 10, iat= -1,1323, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
#igr1=1273,1274,1275,
#&end
#
# 88 VAL QG2 89 GLY H 5.00 (# 1406:10 Preassigned 4.69, 5.32 A)
&rst
ixpk= 1406, nxpk= 10, iat= -1,1323, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1317,1318,1319,
&end
#
# 43 ILE QG2 89 GLY H 6.00 (# 1407:10 Preassigned 4.95, 5.84 A)
&rst
ixpk= 1407, nxpk= 10, iat= -1,1323, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1= 657, 658, 659,
&end
#
# 88 VAL QG1 89 GLY H 4.00 (# 1408:10 Preassigned 4.09, 4.69 A)
&rst
ixpk= 1408, nxpk= 10, iat= -1,1323, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1313,1314,1315,
&end
#
# 64 ASN HB- 64 ASN HD22 5.00 (# 1440:10 Preassigned 2.77, 3.21 A)
# CHANGED TO HB2
&rst
ixpk= 1440, nxpk= 10, iat= 961, 967, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 97 GLN H 84 ASN HD21 6.00 (# 1450:10 Preassigned 3.40, 3.40 A)
&rst
ixpk= 1450, nxpk= 10, iat=1464,1243, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 84 ASN HB+ 84 ASN HD21 4.00 (# 1453:10 Preassigned 3.70, 3.80 A)
# CHANGED TO HB2
&rst
ixpk= 1453, nxpk= 10, iat= 1238,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 84 ASN HB- 84 ASN HD21 4.00 (# 1454:10 Preassigned 3.70, 3.80 A)
# CHANGED TO HB3
&rst
ixpk= 1454, nxpk= 10, iat= 1239,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE HG1+ 84 ASN HD21 5.00 (# 1455:10 Preassigned 5.55, 5.79 A)
# CHANGED TO HG13
#&rst
# ixpk= 1455, nxpk= 10, iat= 1278,1243, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
#&end
#
# 79 LEU HB+ 84 ASN HD21 5.00 (# 1456:10 Preassigned 3.00, 3.58 A)
# CHANGED TO HB2
&rst
ixpk= 1456, nxpk= 10, iat= 1172,1243, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU HB- 84 ASN HD21 5.00 (# 1457:10 Preassigned 3.00, 3.58 A)
# CHANGED TO HB3
&rst
ixpk= 1457, nxpk= 10, iat= 1173,1243, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU QD2 84 ASN HD21 5.00 (# 1458:10 Preassigned 4.16, 5.12 A)
&rst
ixpk= 1458, nxpk= 10, iat= -1,1243, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1181,1182,1183,
&end
#
# 94 GLN QG 94 GLN HE22 5.00 (# 1462:10 Preassigned 2.26, 2.67 A)
&rst
ixpk= 1462, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1410,1411,
&end
#
# 78 GLN HG3 78 GLN HE22 4.00 (# 1469:10 Preassigned 2.37, 2.37 A)
&rst
ixpk= 1469, nxpk= 10, iat=1159,1164, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HG2 78 GLN HE22 5.00 (# 1470:10 Preassigned 3.11, 3.69 A)
&rst
ixpk= 1470, nxpk= 10, iat= -1,1164, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 431, 432, 433,
&end
#
# 29 VAL H 28 THR H 6.00 (# 1478:10 Preassigned 4.48, 4.48 A)
&rst
ixpk= 1478, nxpk= 10, iat= 439, 425, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 27 ASP HA 28 THR H 4.00 (# 1479:10 Preassigned 3.06, 3.06 A)
&rst
ixpk= 1479, nxpk= 10, iat= 415, 425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 27 ASP H 28 THR H 4.00 (# 1480:10 Preassigned 2.91, 2.91 A)
&rst
ixpk= 1480, nxpk= 10, iat= 413, 425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 SER H 28 THR H 5.00 (# 1481:10 Preassigned 2.77, 2.77 A)
&rst
ixpk= 1481, nxpk= 10, iat= 378, 425, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 26 HIS H 28 THR H 5.00 (# 1483:10 Preassigned 2.61, 2.61 A)
&rst
ixpk= 1483, nxpk= 10, iat= 396, 425, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 28 THR HA 28 THR H 4.00 (# 1486:10 Preassigned 2.98, 2.98 A)
&rst
ixpk= 1486, nxpk= 10, iat= 427, 425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HB 28 THR H 5.00 (# 1488:10 Preassigned 3.89, 3.89 A)
&rst
ixpk= 1488, nxpk= 10, iat= 429, 425, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 24 SER QB 28 THR H 4.00 (# 1489:10 Preassigned 3.87, 4.18 A)
&rst
ixpk= 1489, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 382, 383,
&end
#
# 27 ASP HB2 28 THR H 5.00 (# 1490:10 Preassigned 4.28, 4.28 A)
&rst
ixpk= 1490, nxpk= 10, iat= 417, 425, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 27 ASP HB3 28 THR H 5.00 (# 1491:10 Preassigned 4.51, 4.51 A)
&rst
ixpk= 1491, nxpk= 10, iat= 418, 425, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 28 THR HG2 28 THR H 4.00 (# 1492:10 Preassigned 3.51, 4.15 A)
&rst
ixpk= 1492, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 431, 432, 433,
&end
#
# 97 GLN QG 98 LYS H 5.00 (# 1530:10 Preassigned 3.95, 4.50 A)
&rst
ixpk= 1530, nxpk= 10, iat= -1,1481, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1471,1472,
&end
#
# 99 GLY H 98 LYS H 6.00 (# 1531:10 Preassigned 4.27, 4.27 A)
&rst
ixpk= 1531, nxpk= 10, iat=1503,1481, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 95 TRP HE1 98 LYS H 6.00 (# 1532:10 Preassigned 4.11, 4.11 A)
&rst
ixpk= 1532, nxpk= 10, iat=1430,1481, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 95 TRP H 96 PHE H 5.00 (# 1533:10 Preassigned 4.39, 4.39 A)
&rst
ixpk= 1533, nxpk= 10, iat=1420,1444, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 95 TRP HE3 96 PHE H 6.00 (# 1534:10 Preassigned 3.56, 3.56 A)
&rst
ixpk= 1534, nxpk= 10, iat=1439,1444, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 93 HIS HB+ 17 TRP HE1 5.00 (# 1535:10 Preassigned 2.73, 3.42 A)
# CHANGED TO HB2
&rst
ixpk= 1535, nxpk= 10, iat= 1390, 268, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 43 ILE QD1 43 ILE H 4.00 (# 1537:10 Preassigned 4.14, 4.50 A)
&rst
ixpk= 1537, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 664, 665, 666,
&end
#
# 19 ARG QG 20 ALA H 4.00 (# 1538:10 Preassigned 4.37, 4.67 A)
# BIN 5
&rst
ixpk= 1538, nxpk= 10, iat= -1, 328, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr1= 311, 312,
&end
#
# 42 ARG QG 43 ILE H 4.00 (# 1539:10 Preassigned 2.47, 3.07 A)
&rst
ixpk= 1539, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 634, 635,
&end
#
# 65 PRO QG 43 ILE H 4.00 (# 1540:10 Preassigned 4.34, 5.15 A)
&rst
ixpk= 1540, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 975, 976,
&end
#
# 65 PRO QB 43 ILE H 5.00 (# 1541:10 Preassigned 3.99, 4.78 A)
&rst
ixpk= 1541, nxpk= 10, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 978, 979,
&end
#
# 93 HIS HB+ 86 ILE H 6.00 (# 1542:10 Preassigned 4.02, 4.62 A)
# CHANGED TO HB2
&rst
ixpk= 1542, nxpk= 10, iat= 1390,1267, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
&end
#
# 93 HIS HB- 86 ILE H 5.00 (# 1543:10 Preassigned 4.02, 4.62 A)
# CHANGED TO HB3
&rst
ixpk= 1543, nxpk= 10, iat= 1391,1267, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 57 VAL QG1 49 ALA H 4.00 (# 1544:10 Preassigned 3.34, 4.14 A)
&rst
ixpk= 1544, nxpk= 10, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 854, 855, 856,
&end
#
# 38 THR HA 39 LYS H 3.00 (# 1545:10 Preassigned 2.53, 2.53 A)
&rst
ixpk= 1545, nxpk= 10, iat= 569, 581, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 38 THR HA 39 LYS H 3.00 (# 1546:10 Preassigned 2.53, 2.53 A)
&rst
ixpk= 1546, nxpk= 10, iat= 569, 581, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 38 THR HA 39 LYS H 3.00 (# 1547:10 Preassigned 2.53, 2.53 A)
&rst
ixpk= 1547, nxpk= 10, iat= 569, 581, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 39 LYS HA 39 LYS H 4.00 (# 1548:10 Preassigned 2.82, 2.82 A)
&rst
ixpk= 1548, nxpk= 10, iat= 583, 581, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 40 PRO HG+ 39 LYS H 5.00 (# 1549:10 Preassigned 5.85, 6.21 A)
#&rst
# ixpk= 1549, nxpk= 10, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
#igr1= 607, 608,
#&end
#
# 33 VAL HB 18 LYS H 5.00 (# 1551:10 Preassigned 4.13, 4.13 A)
&rst
ixpk= 1551, nxpk= 10, iat= 507, 282, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 32 GLU HG+ 18 LYS H 5.00 (# 1552:10 Preassigned 4.84, 5.49 A)
# CHANGED TO GLU32 HG2
&rst
ixpk= 1552, nxpk= 10, iat= 495, 282, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.01,
&end
#
# 85 ILE HG12 95 TRP H 5.00 (# 1553:10 Preassigned 5.41, 5.41 A)
&rst
ixpk= 1553, nxpk= 10, iat=1258,1420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 85 ILE HG13 95 TRP H 6.00 (# 1554:10 Preassigned 3.96, 3.96 A)
&rst
ixpk= 1554, nxpk= 10, iat=1259,1420, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 86 ILE HG1- 95 TRP H 5.00 (# 1555:10 Preassigned 3.36, 4.24 A)
# CHANGED TO HG12
&rst
ixpk= 1555, nxpk= 10, iat= 1277,1420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 86 ILE QD1 95 TRP H 6.00 (# 1556:10 Preassigned 4.57, 5.00 A)
&rst
ixpk= 1556, nxpk= 10, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1=1280,1281,1282,
&end
#
# 86 ILE HG1+ 95 TRP H 5.00 (# 1557:10 Preassigned 3.36, 4.24 A)
# CHANGED TO HG13
&rst
ixpk= 1557, nxpk= 10, iat= 1278,1420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 99 GLY HA3 79 LEU H 6.00 (# 1558:10 Preassigned 6.41, 6.41 A)
&rst
ixpk= 1558, nxpk= 10, iat=1506,1168, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 87 TYR HB- 46 ARG H 4.00 (# 1560:10 Preassigned 2.82, 3.36 A)
# CHANGED TO HB2
&rst
ixpk= 1560, nxpk= 10, iat= 1290, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 56 ASP HB- 58 ALA H 6.00 (# 1561:10 Preassigned 5.19, 5.22 A)
# CHANGED TO D56 HB3
&rst
ixpk= 1561, nxpk= 10, iat= 841, 864, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
&end
#
# 86 ILE HB 87 TYR H 5.00 (# 1562:10 Preassigned 4.00, 4.00 A)
&rst
ixpk= 1562, nxpk= 10, iat=1271,1286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 76 GLU HA 77 MET H 3.00 (# 1564:10 Preassigned 2.11, 2.11 A)
&rst
ixpk= 1564, nxpk= 10, iat=1121,1134, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 30 VAL HA 77 MET H 4.00 (# 1565:10 Preassigned 3.82, 3.82 A)
&rst
ixpk= 1565, nxpk= 10, iat= 457,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HB- 77 MET H 4.00 (# 1566:10 Preassigned 3.76, 4.01 A)
# CHANGED TO HB2
&rst
ixpk= 1566, nxpk= 10, iat= 1138,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 77 MET HB+ 77 MET H 4.00 (# 1567:10 Preassigned 3.76, 4.01 A)
# CHANGED TO HB3
&rst
ixpk= 1567, nxpk= 10, iat= 1139,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 87 TYR HB+ 88 VAL H 4.00 (# 1568:10 Preassigned 2.86, 3.40 A)
# CHANGED TO HB3
&rst
ixpk= 1568, nxpk= 10, iat= 1291,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 50 HIS HB+ 52 ALA H 6.00 (# 1569:10 Preassigned 5.41, 5.64 A)
# CHANGED TO H50 HB3
&rst
ixpk= 1569, nxpk= 10, iat= 765, 784, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
&end
#
# 11 ASP HA 13 ALA H 5.00 (# 1570:10 Preassigned 3.79, 3.79 A)
&rst
ixpk= 1570, nxpk= 10, iat= 160, 192, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 11 ASP HB- 13 ALA H 4.00 (# 1571:10 Preassigned 3.86, 4.21 A)
&rst
ixpk= 1571, nxpk= 10, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 162, 163,
&end
#
# 78 GLN HB- 29 VAL H 3.00 (# 1572:10 Preassigned 3.70, 4.46 A)
# CHANGED TO HB2
# BIN 4
&rst
ixpk= 1572, nxpk= 10, iat= 1155, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 60 LEU HA 78 GLN H 4.00 (# 1573:10 Preassigned 3.62, 3.62 A)
&rst
ixpk= 1573, nxpk= 10, iat= 893,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 9 MET HA 42 ARG H 3.00 (# 1574:10 Preassigned 3.04, 3.04 A)
&rst
ixpk= 1574, nxpk= 10, iat= 133, 627, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 72 GLY HA- 68 GLU H 4.00 (# 1575:10 Preassigned 2.24, 3.01 A)
# CHANGED TO HA2
&rst
ixpk= 1575, nxpk= 10, iat= 1068,1016, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HB+ 92 LYS H 4.00 (# 1579:10 Preassigned 3.24, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 1579, nxpk= 10, iat= 1369,1364, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 55 VAL QQG 55 VAL H 3.00 (# 1580:10 Preassigned 2.61, 4.14 A)
&rst
ixpk= 1580, nxpk= 10, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 55 VAL QQG 55 VAL H 3.00 (# 1581:10 Preassigned 2.61, 4.14 A)
&rst
ixpk= 1581, nxpk= 10, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 48 VAL QG1 55 VAL H 4.00 (# 1582:10 Preassigned 3.91, 4.50 A)
&rst
ixpk= 1582, nxpk= 10, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 740, 741, 742,
&end
#
# 46 ARG HG+ 47 ALA H 4.00 (# 1583:10 Preassigned 3.56, 4.09 A)
# CHANGED TO R46 HG2
# BIN 4.5
&rst
ixpk= 1583, nxpk= 10, iat= 707, 724, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00,
&end
#
# 19 ARG QG 33 VAL H 5.00 (# 1584:10 Preassigned 5.23, 6.03 A)
#&rst
# ixpk= 1584, nxpk= 10, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
#igr1= 311, 312,
#&end
#
# 48 VAL HA 57 VAL H 4.00 (# 1586:10 Preassigned 3.12, 3.12 A)
&rst
ixpk= 1586, nxpk= 10, iat= 736, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HG1+ 67 MET H 4.00 (# 1587:10 Preassigned 2.21, 2.70 A)
# CHANGE TO ILE HG13
&rst
ixpk= 1587, nxpk= 10, iat= 662, 999, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 66 THR HA 67 MET H 3.00 (# 1588:10 Preassigned 1.96, 1.96 A)
&rst
ixpk= 1588, nxpk= 10, iat= 987, 999, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 67 MET HA 67 MET H 5.00 (# 1589:10 Preassigned 2.92, 2.92 A)
&rst
ixpk= 1589, nxpk= 10, iat=1001, 999, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 TRP HE3 32 GLU H 6.00 (# 1593:10 Preassigned 3.25, 3.25 A)
&rst
ixpk= 1593, nxpk= 10, iat= 277, 488, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 19 ARG QD 32 GLU H 5.00 (# 1594:10 Preassigned 4.70, 5.31 A)
&rst
ixpk= 1594, nxpk= 10, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 314, 315,
&end
#
# 32 GLU QB 32 GLU H 5.00 (# 1595:10 Preassigned 3.11, 3.25 A)
&rst
ixpk= 1595, nxpk= 10, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 492, 493,
&end
#
# 32 GLU HG- 32 GLU H 4.00 (# 1596:10 Preassigned 4.50, 4.61 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 1596, nxpk= 10, iat= 496, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG HB+ 32 GLU H 4.00 (# 1597:10 Preassigned 2.55, 3.28 A)
# CHANGED TO ARG HB3
&rst
ixpk= 1597, nxpk= 10, iat= 309, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 29 VAL HB 30 VAL H 4.00 (# 1598:10 Preassigned 4.07, 4.07 A)
&rst
ixpk= 1598, nxpk= 10, iat= 443, 455, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 21 PRO HB+ 30 VAL H 4.00 (# 1599:10 Preassigned 4.27, 4.89 A)
# CHANGED assignments to T66 to I43 HG+
#&rst
# ixpk= 1599, nxpk= 10, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
#igr1= 661, 662,
#&end
#
# 26 HIS HB+ 27 ASP H 6.00 (# 1600:10 Preassigned 4.21, 4.38 A)
&rst
ixpk= 1600, nxpk= 10, iat= -1, 413, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 400, 401,
&end
#
# 28 THR HG2 27 ASP H 6.00 (# 1601:10 Preassigned 5.26, 6.19 A)
&rst
ixpk= 1601, nxpk= 10, iat= -1, 413, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1= 431, 432, 433,
&end
#
# 97 GLN HA 97 GLN HE21 6.00 (# 1602:10 Preassigned 3.81, 3.81 A)
&rst
ixpk= 1602, nxpk= 10, iat=1466,1476, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 97 GLN HA 97 GLN HE22 6.00 (# 1603:10 Preassigned 4.07, 4.07 A)
&rst
ixpk= 1603, nxpk= 10, iat=1466,1477, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 81 PRO HG- 97 GLN HE22 5.00 (# 1604:10 Preassigned 2.74, 3.34 A)
# CHANGED TO HG3
&rst
ixpk= 1604, nxpk= 10, iat= 1206,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 97 GLN HB- 97 GLN HE22 5.00 (# 1605:10 Preassigned 4.49, 4.54 A)
# CHANGED TO HB3
&rst
ixpk= 1605, nxpk= 10, iat= 1469,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 97 GLN HB- 97 GLN HE21 5.00 (# 1606:10 Preassigned 4.77, 4.98 A)
# CHANGED TO HB3
&rst
ixpk= 1606, nxpk= 10, iat= 1469,1476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 81 PRO HG- 97 GLN HE21 6.00 (# 1607:10 Preassigned 4.18, 4.84 A)
# CHANGED TO HG3
&rst
ixpk= 1607, nxpk= 10, iat= 1206,1476, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
&end
#
# 98 LYS H 97 GLN HE21 5.00 (# 1608:10 Preassigned 3.31, 3.31 A)
&rst
ixpk= 1608, nxpk= 10, iat=1481,1476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 48 VAL HB 54 ASP H 5.00 (# 1609:10 Preassigned 4.17, 4.17 A)
&rst
ixpk= 1609, nxpk= 10, iat= 738, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 40 PRO HD2 41 CYS H 6.00 (# 1610:10 Preassigned 5.14, 5.14 A)
&rst
ixpk= 1610, nxpk= 10, iat= 604, 617, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 64 ASN HB+ 64 ASN HD22 5.00 (# 1611:10 Preassigned 2.77, 3.21 A)
# CHANGED TO HB3
&rst
ixpk= 1611, nxpk= 10, iat= 962, 967, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 85 ILE QG2 48 VAL H 5.00 (# 1613:10 Preassigned 4.62, 5.26 A)
&rst
ixpk= 1613, nxpk= 10, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1254,1255,1256,
&end
#
# 85 ILE QD1 48 VAL H 4.00 (# 1614:10 Unique 4.41, 5.14 A)
# BIN 4.8 up to 5
&rst
ixpk= 1614, nxpk= 10, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1=1261,1262,1263,
&end
#
# 82 GLY HA- 84 ASN HD21 5.00 (# 1615:10 Preassigned 5.37, 5.45 A)
# CHANGED TO HA3
&rst
ixpk= 1615, nxpk= 10, iat= 1218,1243, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 33 VAL QG2 16 THR H 5.00 (# 1616:10 Preassigned 5.67, 6.18 A)
&rst
ixpk= 1616, nxpk= 10, iat= -1, 244, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 513, 514, 515,
&end
#
# 30 VAL QG1 28 THR H 5.00 (# 1617:10 Preassigned 5.41, 6.48 A)
&rst
ixpk= 1617, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 461, 462, 463,
&end
#
# 62 THR HG2 76 GLU H 4.00 (# 1618:10 Preassigned 2.04, 2.79 A)
&rst
ixpk= 1618, nxpk= 10, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 935, 936, 937,
&end
#
# 88 VAL QG2 87 TYR H 5.00 (# 1619:10 Preassigned 5.51, 6.33 A)
&rst
ixpk= 1619, nxpk= 10, iat= -1,1286, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1317,1318,1319,
&end
#
# 30 VAL H 31 MET H 5.00 (# 1620:10 Preassigned 4.46, 4.46 A)
&rst
ixpk= 1620, nxpk= 10, iat= 455, 471, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 30 VAL HA 31 MET H 3.00 (# 1622:10 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1622, nxpk= 10, iat= 457, 471, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 30 VAL HA 31 MET H 3.00 (# 1623:10 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1623, nxpk= 10, iat= 457, 471, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 28 THR H 25 GLY H 6.00 (# 1625:10 Preassigned 4.29, 4.29 A)
&rst
ixpk= 1625, nxpk= 10, iat= 425, 389, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 95 TRP HZ2 23 ASP H 6.00 (# 1627:10 Preassigned 4.78, 4.78 A)
&rst
ixpk= 1627, nxpk= 10, iat=1433, 366, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 29 VAL HA 30 VAL H 3.00 (# 1628:10 Preassigned 1.90, 1.90 A)
&rst
ixpk= 1628, nxpk= 10, iat= 441, 455, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 14 LYS HG- 15 PHE H 5.00 (# 1629:10 Preassigned 5.14, 5.67 A)
&rst
ixpk= 1629, nxpk= 10, iat= -1, 224, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 209, 210,
&end
#
# 91 LEU QD1 15 PHE H 6.00 (# 1630:10 Preassigned 5.23, 6.22 A)
&rst
ixpk= 1630, nxpk= 10, iat= -1, 224, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 15 PHE H 6.00 (# 1631:10 Preassigned 4.66, 5.54 A)
&rst
ixpk= 1631, nxpk= 10, iat= -1, 224, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1=1358,1359,1360,
&end
#
# 44 PRO HG+ 12 LYS H 5.00 (# 1634:10 Preassigned 4.37, 5.02 A)
# CHANGED TO HG3
&rst
ixpk= 1634, nxpk= 10, iat= 675, 170, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 61 ILE HB 78 GLN H 4.00 (# 1635:10 Preassigned 4.44, 4.44 A)
#&rst
# ixpk= 1635, nxpk= 10, iat= 914,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU QD1 17 TRP HE1 4.00 (# 1637:10 Preassigned 3.10, 3.61 A)
&rst
ixpk= 1637, nxpk= 10, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1354,1355,1356,
&end
#
# 86 ILE QG2 88 VAL H 5.00 (# 1638:10 Preassigned 4.48, 5.27 A)
&rst
ixpk= 1638, nxpk= 10, iat= -1,1307, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1273,1274,1275,
&end
#
# 87 TYR HB- 88 VAL H 5.00 (# 1639:10 Preassigned 2.86, 3.40 A)
# CHANGED TO HB2
&rst
ixpk= 1639, nxpk= 10, iat= 1290,1307, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 57 VAL QG1 50 HIS H 5.00 (# 1640:10 Preassigned 5.88, 6.49 A)
# REMOVED
#&rst
# ixpk= 1640, nxpk= 10, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
#igr1= 854, 855, 856,
#&end
#
# 28 THR HG2 26 HIS H 6.00 (# 1642:10 Preassigned 5.03, 5.81 A)
&rst
ixpk= 1642, nxpk= 10, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1= 431, 432, 433,
&end
#
# 90 GLU QG 90 GLU H 4.00 (# 1643:10 Preassigned 4.61, 4.83 A)
# BIN Sp.Dif. 4.5 to 5.0
&rst
ixpk= 1643, nxpk= 10, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr1=1337,1338,
&end
#
# 90 GLU HB+ 90 GLU H 4.00 (# 1644:10 Preassigned 3.08, 3.10 A)
# CHANGED TO HB3
&rst
ixpk= 1644, nxpk= 10, iat= 1335,1330, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 12 LYS QB 90 GLU H 4.00 (# 1645:10 Preassigned 2.45, 3.29 A)
&rst
ixpk= 1645, nxpk= 10, iat= -1,1330, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 174, 175,
&end
#
# 97 GLN HA 82 GLY H 6.00 (# 1646:10 Preassigned 4.28, 4.28 A)
&rst
ixpk= 1646, nxpk= 10, iat=1466,1215, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 77 MET HG- 78 GLN H 4.00 (# 1647:10 Preassigned 4.20, 4.65 A)
# CHANGED TO HG3
&rst
ixpk= 1647, nxpk= 10, iat= 1142,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 29 VAL H 77 MET H 4.00 (# 1648:10 Preassigned 2.19, 2.19 A)
&rst
ixpk= 1648, nxpk= 10, iat= 439,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 67 MET HB2 67 MET H 4.00 (# 1649:10 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1649, nxpk= 10, iat=1003, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HB+ 59 MET H 4.00 (# 1650:10 Preassigned 3.07, 3.87 A)
# CHANGED TO HB3
# BIN 5
&rst
ixpk= 1650, nxpk= 10, iat= 1139, 874, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 77 MET HG- 59 MET H 5.00 (# 1651:10 Preassigned 5.34, 5.68 A)
# CHANGED TO HG3
&rst
ixpk= 1651, nxpk= 10, iat= 1142, 874, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 48 VAL HB 52 ALA H 6.00 (# 1652:10 Preassigned 4.62, 4.62 A)
&rst
ixpk= 1652, nxpk= 10, iat= 738, 784, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 86 ILE H 48 VAL H 5.00 (# 1653:10 Preassigned 4.52, 4.52 A)
&rst
ixpk= 1653, nxpk= 10, iat=1267, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 84 ASN H 84 ASN HD22 5.00 (# 1654:10 Preassigned 3.03, 3.03 A)
&rst
ixpk= 1654, nxpk= 10, iat=1234,1244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 84 ASN HB+ 84 ASN HD22 5.00 (# 1655:10 Preassigned 2.82, 3.26 A)
# CHANGED TO HB2
&rst
ixpk= 1655, nxpk= 10, iat= 1238,1244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 84 ASN HB- 84 ASN HD22 4.00 (# 1656:10 Preassigned 2.82, 3.26 A)
# CHANGED TO HB3
&rst
ixpk= 1656, nxpk= 10, iat= 1239,1244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 84 ASN HD22 5.00 (# 1657:10 Preassigned 3.47, 3.90 A)
# CHANGED TO HB2
&rst
ixpk= 1657, nxpk= 10, iat= 1172,1244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU QD2 84 ASN HD22 5.00 (# 1658:10 Preassigned 3.80, 4.83 A)
&rst
ixpk= 1658, nxpk= 10, iat= -1,1244, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1181,1182,1183,
&end
#
# 97 GLN H 84 ASN HD22 5.00 (# 1659:10 Preassigned 3.64, 3.64 A)
&rst
ixpk= 1659, nxpk= 10, iat=1464,1244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 56 ASP HB+ 47 ALA H 5.00 (# 1660:10 Preassigned 4.24, 4.63 A)
# CHANGED TO D56 HB2
&rst
ixpk= 1660, nxpk= 10, iat= 840, 724, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 17 TRP HE3 18 LYS H 5.00 (# 1661:10 Preassigned 3.48, 3.48 A)
&rst
ixpk= 1661, nxpk= 10, iat= 277, 282, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 26 HIS HB+ 28 THR H 6.00 (# 1662:10 Preassigned 3.62, 4.11 A)
&rst
ixpk= 1662, nxpk= 10, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 400, 401,
&end
#
# 24 SER HA 28 THR H 5.00 (# 1663:10 Preassigned 5.15, 5.15 A)
# BIN 6
&rst
ixpk= 1663, nxpk= 10, iat= 380, 425, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.30, &end
#
# 95 TRP HD1 97 GLN H 6.00 (# 1665:10 Preassigned 4.25, 4.25 A)
&rst
ixpk= 1665, nxpk= 10, iat=1428,1464, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 14 LYS HB+ 15 PHE H 5.00 (# 1667:10 Preassigned 4.32, 4.49 A)
# CHANGED TO HB3
&rst
ixpk= 1667, nxpk= 10, iat= 207, 224, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 37 GLY HA+ 11 ASP H 5.00 (# 1669:10 Preassigned 5.01, 5.77 A)
# CHANGED TO HA2
# BIN 5.2
&rst
ixpk= 1669, nxpk= 10, iat= 562, 158, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.50,
&end
#
# 10 CYS HB+ 11 ASP H 4.00 (# 1670:10 Preassigned 2.98, 3.46 A)
# CHANGED TO HB3
&rst
ixpk= 1670, nxpk= 10, iat= 153, 158, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 96 PHE H 95 TRP H 5.00 (# 1672:10 Preassigned 4.39, 4.39 A)
&rst
ixpk= 1672, nxpk= 10, iat=1444,1420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 36 SER H 37 GLY H 5.00 (# 1673:10 Preassigned 3.26, 3.26 A)
&rst
ixpk= 1673, nxpk= 10, iat= 549, 560, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 37 GLY HA+ 37 GLY H 4.00 (# 1676:10 Preassigned 2.71, 2.90 A)
# CHANGED TO HA2
&rst
ixpk= 1676, nxpk= 10, iat= 562, 560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 37 GLY HA- 37 GLY H 4.00 (# 1677:10 Preassigned 2.71, 2.90 A)
# CHANGED TO HA3
&rst
ixpk= 1677, nxpk= 10, iat= 563, 560, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 14 LYS HB- 37 GLY H 5.00 (# 1678:10 Preassigned 3.86, 4.01 A)
# CHANGED TO LYS HB2
&rst
ixpk= 1678, nxpk= 10, iat= 206, 560, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 29 VAL QG1 95 TRP HE1 5.00 (# 1679:10 Preassigned 3.36, 4.24 A)
&rst
ixpk= 1679, nxpk= 10, iat= -1,1430, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 445, 446, 447,
&end
#
# 98 LYS H 95 TRP HE1 4.00 (# 134:1 Preassigned 4.11, 4.11 A)
&rst
ixpk= 134, nxpk= 1, iat=1481,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#
# 97 GLN H 95 TRP HE1 5.00 (# 135:1 Preassigned 4.61, 4.61 A)
&rst
ixpk= 135, nxpk= 1, iat=1464,1430, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 95 TRP HZ2 95 TRP HE1 3.00 (# 136:1 Preassigned 2.88, 2.88 A)
&rst
ixpk= 136, nxpk= 1, iat=1433,1430, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 95 TRP HD1 95 TRP HE1 3.00 (# 139:1 Preassigned 2.39, 2.39 A)
&rst
ixpk= 139, nxpk= 1, iat=1428,1430, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 97 GLN HA 95 TRP HE1 3.00 (# 143:1 Preassigned 2.44, 2.44 A)
&rst
ixpk= 143, nxpk= 1, iat=1466,1430, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 97 GLN QG 95 TRP HE1 4.00 (# 146:1 Preassigned 3.93, 4.20 A)
&rst
ixpk= 146, nxpk= 1, iat= -1,1430, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 79 LEU HB- 95 TRP HE1 5.00 (# 150:1 Preassigned 3.36, 3.89 A)
# CHANGED TO HB3
&rst
ixpk= 150, nxpk= 1, iat= 1173,1430, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 29 VAL QG2 95 TRP HE1 3.00 (# 152:1 Preassigned 1.97, 2.70 A)
&rst
ixpk= 152, nxpk= 1, iat= -1,1430, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 449, 450, 451,
&end
#
# 79 LEU HB+ 95 TRP HE1 4.00 (# 164:1 Preassigned 3.36, 3.89 A)
# CHANGED TO HB2
&rst
ixpk= 164, nxpk= 1, iat= 1172,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 95 TRP HE1 4.00 (# 169:1 Preassigned 3.36, 3.89 A)
# CHANGED TO HB2
&rst
ixpk= 169, nxpk= 1, iat= 1172,1430, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 91 LEU HG 17 TRP HE1 4.00 (# 170:1 Preassigned 2.80, 2.80 A)
&rst
ixpk= 170, nxpk= 1, iat=1352, 268, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HD1 17 TRP HE1 3.00 (# 172:1 Preassigned 2.56, 2.56 A)
&rst
ixpk= 172, nxpk= 1, iat= 266, 268, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 17 TRP HZ2 17 TRP HE1 3.00 (# 173:1 Preassigned 2.87, 2.87 A)
&rst
ixpk= 173, nxpk= 1, iat= 271, 268, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 91 LEU QD2 17 TRP HE1 5.00 (# 176:1 Preassigned 3.49, 4.34 A)
&rst
ixpk= 176, nxpk= 1, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 48 VAL H 85 ILE H 3.00 (# 221:1 Preassigned 2.59, 2.59 A)
&rst
ixpk= 221, nxpk= 1, iat= 734,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:222 85 ILE H 4.00 (# 222:1 Single Ambig)
&rst
ixpk= 222, nxpk= 1, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1267,1234,
&end
#
# 84 ASN HA 85 ILE H 3.00 (# 225:1 Preassigned 2.08, 2.08 A)
&rst
ixpk= 225, nxpk= 1, iat=1236,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 47 ALA HA 85 ILE H 4.00 (# 226:1 Preassigned 4.18, 4.18 A)
&rst
ixpk= 226, nxpk= 1, iat= 726,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 49 ALA HA 85 ILE H 4.00 (# 228:1 Preassigned 3.45, 3.45 A)
&rst
ixpk= 228, nxpk= 1, iat= 752,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 85 ILE HA 85 ILE H 4.00 (# 231:1 Preassigned 2.92, 2.92 A)
&rst
ixpk= 231, nxpk= 1, iat=1250,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HB+ 85 ILE H 4.00 (# 234:1 Preassigned 3.05, 3.17 A)
# CHANGED TO HB2
&rst
ixpk= 234, nxpk= 1, iat= 1238,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 84 ASN HB- 85 ILE H 3.00 (# 235:1 Preassigned 3.05, 3.17 A)
# CHANGED TO HB3
&rst
ixpk= 235, nxpk= 1, iat= 1239,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 85 ILE HB 85 ILE H 3.00 (# 236:1 Preassigned 2.36, 2.36 A)
&rst
ixpk= 236, nxpk= 1, iat=1252,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 85 ILE HG12 85 ILE H 3.00 (# 237:1 Preassigned 3.90, 3.90 A)
# CHANGED TO HG13 see next peak
&rst
ixpk= 237, nxpk= 1, iat=1259,1248, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 85 ILE HG13 85 ILE H 4.00 (# 240:1 Unique 2.86, 2.86 A)
# CHANGED TO HG12 see above
&rst
ixpk= 240, nxpk= 1, iat=1258,1248, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 86 ILE HG1- 85 ILE H 4.00 (# 241:1 Unique 4.44, 4.74 A)
# CHANGED TO HG12
&rst
ixpk= 241, nxpk= 1, iat= 1277,1248, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 85 ILE QG2 85 ILE H 4.00 (# 242:1 Preassigned 4.41, 4.57 A)
&rst
ixpk= 242, nxpk= 1, iat= -1,1248, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1254,1255,1256,
&end
#
# 42 ARG H 10 CYS H 4.00 (# 269:1 Preassigned 3.74, 3.74 A)
&rst
ixpk= 269, nxpk= 1, iat= 627, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HZ 10 CYS H 4.00 (# 270:1 Preassigned 4.06, 4.06 A)
&rst
ixpk= 270, nxpk= 1, iat= 236, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 9 MET HA 10 CYS H 4.00 (# 272:1 Preassigned 2.26, 2.26 A)
&rst
ixpk= 272, nxpk= 1, iat= 133, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 10 CYS HA 10 CYS H 4.00 (# 276:1 Preassigned 2.91, 2.91 A)
&rst
ixpk= 276, nxpk= 1, iat= 150, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HA 10 CYS H 4.00 (# 278:1 Preassigned 3.77, 3.77 A)
&rst
ixpk= 278, nxpk= 1, iat= 653, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 44 PRO HD3 10 CYS H 4.00 (# 279:1 Unique 3.41, 3.41 A)
&rst
ixpk= 279, nxpk= 1, iat= 672, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 41 CYS HB+ 10 CYS H 4.00 (# 281:1 Preassigned 2.74, 3.50 A)
# CHANGED TO CYS HB2
&rst
ixpk= 281, nxpk= 1, iat= 621, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 41 CYS HB- 10 CYS H 4.00 (# 283:1 Preassigned 2.74, 3.50 A)
# CHANGED TO CYS HB3
&rst
ixpk= 283, nxpk= 1, iat= 622, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB+ 10 CYS H 4.00 (# 285:1 Preassigned 2.49, 3.09 A)
# CHANGED TO HB3
&rst
ixpk= 285, nxpk= 1, iat= 153, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB- 10 CYS H 4.00 (# 286:1 Preassigned 2.49, 3.09 A)
# CHANGED TO HB2
&rst
ixpk= 286, nxpk= 1, iat= 152, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 32 GLU HG+ 32 GLU H 4.00 (# 288:1 Preassigned 4.50, 4.61 A)
# CHANGED TO GLU32 HG2
# BIN 5
&rst
ixpk= 288, nxpk= 1, iat= 495, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 32 GLU HG- 32 GLU H 4.00 (# 289:1 Preassigned 4.50, 4.61 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 289, nxpk= 1, iat= 496, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 42 ARG H 10 CYS H 4.00 (# 294:1 Preassigned 3.74, 3.74 A)
&rst
ixpk= 294, nxpk= 1, iat= 627, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 LYS H 32 GLU H 5.00 (# 295:1 Preassigned 4.30, 4.30 A)
&rst
ixpk= 295, nxpk= 1, iat= 282, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 18 LYS H 32 GLU H 5.00 (# 296:1 Preassigned 4.30, 4.30 A)
&rst
ixpk= 296, nxpk= 1, iat= 282, 488, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 19 ARG H 32 GLU H 3.00 (# 297:1 Preassigned 2.82, 2.82 A)
&rst
ixpk= 297, nxpk= 1, iat= 304, 488, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 31 MET H 32 GLU H 4.00 (# 298:1 Unique 4.27, 4.27 A)
&rst
ixpk= 298, nxpk= 1, iat= 471, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HE3 32 GLU H 4.00 (# 299:1 Preassigned 3.25, 3.25 A)
&rst
ixpk= 299, nxpk= 1, iat= 277, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 32 GLU HA 32 GLU H 4.00 (# 301:1 Preassigned 2.80, 2.80 A)
&rst
ixpk= 301, nxpk= 1, iat= 490, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 31 MET HA 32 GLU H 3.00 (# 303:1 Preassigned 2.44, 2.44 A)
&rst
ixpk= 303, nxpk= 1, iat= 473, 488, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 31 MET HB+ 32 GLU H 3.00 (# 308:1 Preassigned 2.66, 3.22 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 308, nxpk= 1, iat= 475, 488, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 32 GLU QB 32 GLU H 5.00 (# 309:1 Preassigned 3.11, 3.25 A)
&rst
ixpk= 309, nxpk= 1, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 492, 493,
&end
#
# 31 MET HG- 32 GLU H 4.00 (# 311:1 Preassigned 3.80, 4.11 A)
# CHANGED TO MET HG3
&rst
ixpk= 311, nxpk= 1, iat= 479, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 55 VAL HB 49 ALA H 4.00 (# 312:1 Unique 4.04, 4.04 A)
&rst
ixpk= 312, nxpk= 1, iat= 824, 750, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 32 GLU HG- 32 GLU H 4.00 (# 313:1 Preassigned 4.50, 4.61 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 313, nxpk= 1, iat= 496, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG HB+ 32 GLU H 3.00 (# 314:1 Preassigned 2.55, 3.28 A)
# CHANGED TO ARG HB3
&rst
ixpk= 314, nxpk= 1, iat= 309, 488, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 19 ARG HB- 32 GLU H 4.00 (# 315:1 Preassigned 2.55, 3.28 A)
# CHANGED TO ARG HB2
&rst
ixpk= 315, nxpk= 1, iat= 308, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 19 ARG QG 32 GLU H 4.00 (# 316:1 Preassigned 4.09, 4.57 A)
&rst
ixpk= 316, nxpk= 1, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 311, 312,
&end
#
# 31 MET HB- 32 GLU H 4.00 (# 317:1 Preassigned 2.66, 3.22 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 317, nxpk= 1, iat= 476, 488, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 33 VAL QG1 32 GLU H 5.00 (# 319:1 Unique 3.91, 4.80 A)
&rst
ixpk= 319, nxpk= 1, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 509, 510, 511,
&end
#
# 48 VAL H 49 ALA H 5.00 (# 328:1 Preassigned 4.39, 4.39 A)
&rst
ixpk= 328, nxpk= 1, iat= 734, 750, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 48 VAL HA 49 ALA H 3.00 (# 330:1 Preassigned 2.08, 2.08 A)
&rst
ixpk= 330, nxpk= 1, iat= 736, 750, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 49 ALA HA 49 ALA H 4.00 (# 331:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 331, nxpk= 1, iat= 752, 750, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 48 VAL HB 49 ALA H 3.00 (# 333:1 Preassigned 2.69, 2.69 A)
&rst
ixpk= 333, nxpk= 1, iat= 738, 750, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 49 ALA QB 49 ALA H 3.00 (# 334:1 Preassigned 2.41, 2.84 A)
&rst
ixpk= 334, nxpk= 1, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 754, 755, 756,
&end
#
# 52 ALA QB 49 ALA H 5.00 (# 335:1 Preassigned 3.43, 4.48 A)
&rst
ixpk= 335, nxpk= 1, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 788, 789, 790,
&end
#
# 57 VAL QG1 49 ALA H 4.00 (# 336:1 Preassigned 3.34, 4.14 A)
&rst
ixpk= 336, nxpk= 1, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 854, 855, 856,
&end
#
# 48 VAL QG2 49 ALA H 4.00 (# 337:1 Preassigned 3.72, 4.35 A)
&rst
ixpk= 337, nxpk= 1, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 744, 745, 746,
&end
#
# 57 VAL QG2 49 ALA H 4.00 (# 339:1 Preassigned 4.13, 4.82 A)
&rst
ixpk= 339, nxpk= 1, iat= -1, 750, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 858, 859, 860,
&end
#
# 48 VAL HA 57 VAL H 3.00 (# 384:1 Preassigned 3.12, 3.12 A)
&rst
ixpk= 384, nxpk= 1, iat= 736, 848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 28 THR HB 77 MET H 3.00 (# 385:1 Preassigned 3.35, 3.35 A)
# BIN 3.4
&rst
ixpk= 385, nxpk= 1, iat= 429,1134, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.80, &end
#
# 76 GLU QG 77 MET H 4.00 (# 386:1 Preassigned 2.26, 2.39 A)
&rst
ixpk= 386, nxpk= 1, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1126,1127,
&end
#
# 77 MET HG+ 77 MET H 3.00 (# 387:1 Preassigned 2.81, 3.06 A)
# CHANGED TO HG2
&rst
ixpk= 387, nxpk= 1, iat= 1141,1134, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 76 GLU QB 77 MET H 3.00 (# 389:1 Preassigned 3.30, 3.54 A)
# CHANGE TO HB3
&rst
ixpk= 389, nxpk= 1, iat= 1124,1134, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.67,
&end
#
# 77 MET HG- 77 MET H 4.00 (# 391:1 Preassigned 2.81, 3.06 A)
# CHANGED TO HG3
&rst
ixpk= 391, nxpk= 1, iat= 1142,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 77 MET HB- 77 MET H 4.00 (# 392:1 Preassigned 3.76, 4.01 A)
# CHANGED TO HB2
&rst
ixpk= 392, nxpk= 1, iat= 1138,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 29 VAL H 77 MET H 3.00 (# 399:1 Preassigned 2.19, 2.19 A)
&rst
ixpk= 399, nxpk= 1, iat= 439,1134, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:400 0 AMB 1-2:400 4.00 (# 400:1 Double Ambig)
&rst
ixpk= 400, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 836,1168,
igr2= 848,1151,
&end
#
# 0 AMB 1-1:404 0 AMB 1-2:404 3.00 (# 404:1 Double Ambig)
&rst
ixpk= 404, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 838,1121,
igr2= 848,1134,
&end
#
# 48 VAL HA 57 VAL H 3.00 (# 405:1 Preassigned 3.12, 3.12 A)
&rst
ixpk= 405, nxpk= 1, iat= 736, 848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 56 ASP HB+ 57 VAL H 4.00 (# 419:1 Preassigned 4.26, 4.34 A)
# CHANGED TO D56 HB2
&rst
ixpk= 419, nxpk= 1, iat= 840, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 56 ASP HB+ 57 VAL H 4.00 (# 420:1 Preassigned 4.26, 4.34 A)
# CHANGED TO D56 HB2
&rst
ixpk= 420, nxpk= 1, iat= 840, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 56 ASP HB- 57 VAL H 4.00 (# 423:1 Preassigned 4.26, 4.34 A)
# CHANGED TO D56 HB3
&rst
ixpk= 423, nxpk= 1, iat= 841, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 57 VAL HB 57 VAL H 4.00 (# 425:1 Preassigned 3.57, 3.57 A)
&rst
ixpk= 425, nxpk= 1, iat= 852, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 61 ILE HG12 77 MET H 4.00 (# 427:1 Unique 3.58, 3.58 A)
&rst
ixpk= 427, nxpk= 1, iat= 920,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 47 ALA QB 57 VAL H 4.00 (# 428:1 Preassigned 3.75, 4.62 A)
&rst
ixpk= 428, nxpk= 1, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 728, 729, 730,
&end
#
# 29 VAL HB 77 MET H 4.00 (# 429:1 Preassigned 3.62, 3.62 A)
&rst
ixpk= 429, nxpk= 1, iat= 443,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 57 VAL QG1 57 VAL H 3.00 (# 430:1 Preassigned 2.35, 3.15 A)
&rst
ixpk= 430, nxpk= 1, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 854, 855, 856,
&end
#
# 30 VAL QG1 77 MET H 4.00 (# 432:1 Unique 4.12, 4.72 A)
&rst
ixpk= 432, nxpk= 1, iat= -1,1134, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 57 VAL QG2 57 VAL H 3.00 (# 434:1 Preassigned 2.43, 3.25 A)
&rst
ixpk= 434, nxpk= 1, iat= -1, 848, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 858, 859, 860,
&end
#
# 47 ALA H 57 VAL H 4.00 (# 435:1 Preassigned 3.59, 3.59 A)
&rst
ixpk= 435, nxpk= 1, iat= 724, 848, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 58 ALA H 57 VAL H 3.00 (# 436:1 Preassigned 2.73, 2.73 A)
&rst
ixpk= 436, nxpk= 1, iat= 864, 848, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE H 78 GLN H 4.00 (# 441:1 Unique 4.12, 4.12 A)
&rst
ixpk= 441, nxpk= 1, iat= 910,1151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 79 LEU H 78 GLN H 4.00 (# 442:1 Preassigned 4.25, 4.25 A)
# BIN SEQ. H-H add 0.5 Ang
&rst
ixpk= 442, nxpk= 1, iat=1168,1151, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 59 MET H 78 GLN H 3.00 (# 443:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 443, nxpk= 1, iat= 874,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 77 MET HA 78 GLN H 3.00 (# 444:1 Preassigned 2.28, 2.28 A)
&rst
ixpk= 444, nxpk= 1, iat=1136,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 58 ALA HA 78 GLN H 5.00 (# 447:1 Preassigned 4.35, 4.35 A)
&rst
ixpk= 447, nxpk= 1, iat= 866,1151, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 0 AMB 1-1:456 78 GLN H 4.00 (# 456:1 Single Ambig)
&rst
ixpk= 456, nxpk= 1, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1158,1159,
&end
#
# 78 GLN HB+ 78 GLN H 3.00 (# 458:1 Unique 2.51, 2.74 A)
# CHANGED TO HB3
&rst
ixpk= 458, nxpk= 1, iat= 1156,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 78 GLN HB- 78 GLN H 3.00 (# 462:1 Unique 2.51, 2.74 A)
# CHANGED TO HB2
&rst
ixpk= 462, nxpk= 1, iat= 1155,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 92 LYS HB+ 93 HIS H 3.00 (# 463:1 Unique 2.59, 3.17 A)
# CHANGED TO HB3
# CHANGE BOTH ASSIGNMENTS TO ALTERNATE GLN 78 H to MET 77 HB2
&rst
# ixpk= 463, nxpk= 1, iat= 1369,1386, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
ixpk= 463, nxpk= 1, iat= 1138,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 61 ILE HG12 78 GLN H 3.00 (# 464:1 Preassigned 2.55, 2.55 A)
&rst
ixpk= 464, nxpk= 1, iat= 920,1151, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE QD1 78 GLN H 4.00 (# 465:1 Unique 3.41, 3.87 A)
&rst
ixpk= 465, nxpk= 1, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 923, 924, 925,
&end
#
# 61 ILE QD1 78 GLN H 4.00 (# 466:1 Unique 3.41, 3.87 A)
&rst
ixpk= 466, nxpk= 1, iat= -1,1151, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 923, 924, 925,
&end
#
# 76 GLU QG 29 VAL H 5.00 (# 473:1 Preassigned 2.98, 3.02 A)
&rst
ixpk= 473, nxpk= 1, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1126,1127,
&end
#
# 76 GLU QG 29 VAL H 5.00 (# 474:1 Preassigned 2.98, 3.02 A)
&rst
ixpk= 474, nxpk= 1, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1126,1127,
&end
#
# 41 CYS HA 42 ARG H 3.00 (# 481:1 Preassigned 2.06, 2.06 A)
&rst
ixpk= 481, nxpk= 1, iat= 619, 627, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 28 THR HA 29 VAL H 4.00 (# 482:1 Preassigned 2.52, 2.52 A)
&rst
ixpk= 482, nxpk= 1, iat= 427, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 29 VAL HA 29 VAL H 4.00 (# 484:1 Preassigned 2.97, 2.97 A)
&rst
ixpk= 484, nxpk= 1, iat= 441, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HB 29 VAL H 3.00 (# 485:1 Preassigned 2.59, 2.59 A)
&rst
ixpk= 485, nxpk= 1, iat= 429, 439, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 41 CYS HB+ 42 ARG H 3.00 (# 486:1 Preassigned 2.36, 2.95 A)
# CHANGED TO CYS HB2
&rst
ixpk= 486, nxpk= 1, iat= 621, 627, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 7 TYR HB+ 42 ARG H 4.00 (# 487:1 Preassigned 2.69, 3.19 A)
# CHANGED TO HB3
&rst
ixpk= 487, nxpk= 1, iat= 101, 627, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 7 TYR HB+ 42 ARG H 4.00 (# 488:1 Preassigned 2.69, 3.19 A)
# CHANGED TO HB3
&rst
ixpk= 488, nxpk= 1, iat= 101, 627, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 77 MET HG- 29 VAL H 3.00 (# 489:1 Unique 3.25, 3.92 A)
# CHANGED TO HG3
# BIN 3.50
&rst
ixpk= 489, nxpk= 1, iat= 1142, 439, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.60,
&end
#
# 0 AMB 1-1:490 0 AMB 1-2:490 3.00 (# 490:1 Double Ambig)
# BIN 5
&rst
ixpk= 490, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1=1141,1142,1271,
igr2= 439,1386,
&end
#
# 29 VAL HB 29 VAL H 3.00 (# 492:1 Preassigned 2.64, 2.64 A)
&rst
ixpk= 492, nxpk= 1, iat= 443, 439, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 29 VAL QG2 29 VAL H 3.00 (# 493:1 Preassigned 2.86, 3.57 A)
&rst
ixpk= 493, nxpk= 1, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 449, 450, 451,
&end
#
# 29 VAL QG1 29 VAL H 4.00 (# 494:1 Preassigned 4.34, 4.56 A)
&rst
ixpk= 494, nxpk= 1, iat= -1, 439, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 445, 446, 447,
&end
#
# 86 ILE H 93 HIS H 4.00 (# 496:1 Preassigned 2.87, 2.87 A)
&rst
ixpk= 496, nxpk= 1, iat=1267,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 92 LYS H 93 HIS H 5.00 (# 497:1 Preassigned 4.15, 4.15 A)
&rst
ixpk= 497, nxpk= 1, iat=1364,1386, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 17 TRP HZ2 93 HIS H 4.00 (# 498:1 Preassigned 2.78, 2.78 A)
&rst
ixpk= 498, nxpk= 1, iat= 271,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 92 LYS HA 93 HIS H 3.00 (# 499:1 Preassigned 1.90, 1.90 A)
&rst
ixpk= 499, nxpk= 1, iat=1366,1386, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 42 ARG HA 42 ARG H 3.00 (# 500:1 Preassigned 2.89, 2.89 A)
&rst
ixpk= 500, nxpk= 1, iat= 629, 627, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 41 CYS HB- 42 ARG H 3.00 (# 501:1 Preassigned 2.36, 2.95 A)
# CHANGED TO CYS HB3
# BIN 3.3
&rst
ixpk= 501, nxpk= 1, iat= 622, 627, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.50,
&end
#
# 93 HIS HB- 93 HIS H 4.00 (# 502:1 Preassigned 3.03, 3.18 A)
# CHANGED TO HB3
&rst
ixpk= 502, nxpk= 1, iat= 1391,1386, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HB- 93 HIS H 3.00 (# 505:1 Preassigned 2.59, 3.17 A)
# CHANGED TO HB2
&rst
ixpk= 505, nxpk= 1, iat= 1368,1386, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 85 ILE QG2 93 HIS H 4.00 (# 508:1 Preassigned 3.71, 4.37 A)
&rst
ixpk= 508, nxpk= 1, iat= -1,1386, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1254,1255,1256,
&end
#
# 32 GLU HA 33 VAL H 3.00 (# 511:1 Preassigned 2.57, 2.57 A)
&rst
ixpk= 511, nxpk= 1, iat= 490, 503, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL QG2 33 VAL H 3.00 (# 517:1 Preassigned 3.19, 3.63 A)
&rst
ixpk= 517, nxpk= 1, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 513, 514, 515,
&end
#
# 33 VAL QG1 33 VAL H 4.00 (# 518:1 Preassigned 4.18, 4.67 A)
&rst
ixpk= 518, nxpk= 1, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 74 PHE HA 33 VAL H 4.00 (# 519:1 Preassigned 4.00, 4.00 A)
&rst
ixpk= 519, nxpk= 1, iat=1082, 503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 32 GLU QB 33 VAL H 4.00 (# 526:1 Preassigned 3.61, 3.68 A)
&rst
ixpk= 526, nxpk= 1, iat= -1, 503, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 492, 493,
&end
#
# 33 VAL HA 33 VAL H 4.00 (# 527:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 527, nxpk= 1, iat= 505, 503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL HA 33 VAL H 3.00 (# 528:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 528, nxpk= 1, iat= 505, 503, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 84 ASN HA 48 VAL H 4.00 (# 544:1 Preassigned 4.22, 4.22 A)
&rst
ixpk= 544, nxpk= 1, iat=1236, 734, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HB- 48 VAL H 5.00 (# 546:1 Preassigned 3.70, 3.72 A)
# CHANGED TO HB3
&rst
ixpk= 546, nxpk= 1, iat= 1239, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 84 ASN HB- 48 VAL H 5.00 (# 547:1 Preassigned 3.70, 3.72 A)
# CHANGED TO HB3
&rst
ixpk= 547, nxpk= 1, iat= 1239, 734, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 48 VAL QG1 48 VAL H 3.00 (# 549:1 Preassigned 3.17, 3.85 A)
&rst
ixpk= 549, nxpk= 1, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 740, 741, 742,
&end
#
# 47 ALA H 0 AMB 1-2:550 4.00 (# 550:1 Single Ambig)
&rst
ixpk= 550, nxpk= 1, iat= 724, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2= 700, 734,
&end
#
# 47 ALA HA 48 VAL H 3.00 (# 552:1 Preassigned 2.04, 2.04 A)
&rst
ixpk= 552, nxpk= 1, iat= 726, 734, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 47 ALA QB 48 VAL H 3.00 (# 558:1 Preassigned 3.23, 3.87 A)
&rst
ixpk= 558, nxpk= 1, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 728, 729, 730,
&end
#
# 48 VAL QG2 48 VAL H 3.00 (# 559:1 Preassigned 2.26, 3.19 A)
&rst
ixpk= 559, nxpk= 1, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 744, 745, 746,
&end
#
# 57 VAL QG2 48 VAL H 4.00 (# 561:1 Preassigned 4.12, 4.99 A)
&rst
ixpk= 561, nxpk= 1, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 858, 859, 860,
&end
#
# 86 ILE H 87 TYR H 4.00 (# 564:1 Unique 4.05, 4.05 A)
&rst
ixpk= 564, nxpk= 1, iat=1267,1286, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 88 VAL H 87 TYR H 5.00 (# 566:1 Preassigned 4.44, 4.44 A)
&rst
ixpk= 566, nxpk= 1, iat=1307,1286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 87 TYR HD2 87 TYR H 3.00 (# 567:1 Unique 2.76, 2.76 A)
&rst
ixpk= 567, nxpk= 1, iat=1303,1286, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 86 ILE HA 87 TYR H 3.00 (# 570:1 Preassigned 1.74, 1.74 A)
&rst
ixpk= 570, nxpk= 1, iat=1269,1286, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 87 TYR HB+ 87 TYR H 3.00 (# 572:1 Preassigned 2.36, 2.99 A)
# CHANGED TO HB3
# BIN 3.3
&rst
ixpk= 572, nxpk= 1, iat= 1291,1286, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.50,
&end
#
# 87 TYR HB+ 87 TYR H 3.00 (# 573:1 Preassigned 2.36, 2.99 A)
# CHANGED TO HB3
# BIN 3.3
&rst
ixpk= 573, nxpk= 1, iat= 1291,1286, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.50,
&end
#
# 87 TYR HB- 87 TYR H 3.00 (# 575:1 Preassigned 2.36, 2.99 A)
# CHANGED TO HB2
&rst
ixpk= 575, nxpk= 1, iat= 1290,1286, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 46 ARG HB+ 46 ARG H 4.00 (# 577:1 Preassigned 3.46, 3.74 A)
# CHANGE TO ARG HB3
&rst
ixpk= 577, nxpk= 1, iat= 705, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 0 AMB 1-1:578 0 AMB 1-2:578 3.00 (# 578:1 Double Ambig)
&rst
ixpk= 578, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1252, 704, 705,
igr2= 734, 700,
&end
#
# 46 ARG HG+ 46 ARG H 3.00 (# 579:1 Preassigned 2.90, 3.27 A)
# CHANGED TO R46 HG2
&rst
ixpk= 579, nxpk= 1, iat= 707, 700, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 86 ILE QG2 87 TYR H 3.00 (# 583:1 Preassigned 2.62, 3.36 A)
&rst
ixpk= 583, nxpk= 1, iat= -1,1286, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1273,1274,1275,
&end
#
# 18 LYS H 34 ALA H 3.00 (# 585:1 Preassigned 3.14, 3.14 A)
&rst
ixpk= 585, nxpk= 1, iat= 282, 519, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.50, &end
#
# 16 THR H 34 ALA H 3.00 (# 586:1 Preassigned 3.15, 3.15 A)
&rst
ixpk= 586, nxpk= 1, iat= 244, 519, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY H 46 ARG H 5.00 (# 587:1 Preassigned 4.39, 4.39 A)
&rst
ixpk= 587, nxpk= 1, iat=1323, 700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 45 VAL H 46 ARG H 5.00 (# 588:1 Preassigned 4.64, 4.64 A)
&rst
ixpk= 588, nxpk= 1, iat= 684, 700, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 PHE HD1 34 ALA H 4.00 (# 590:1 Preassigned 3.43, 3.43 A)
&rst
ixpk= 590, nxpk= 1, iat= 232, 519, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 45 VAL HA 46 ARG H 3.00 (# 591:1 Preassigned 2.27, 2.27 A)
&rst
ixpk= 591, nxpk= 1, iat= 686, 700, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 88 VAL HA 46 ARG H 4.00 (# 592:1 Preassigned 4.02, 4.02 A)
&rst
ixpk= 592, nxpk= 1, iat=1309, 700, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL HB 34 ALA H 3.00 (# 593:1 Preassigned 2.48, 2.48 A)
&rst
ixpk= 593, nxpk= 1, iat= 507, 519, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 34 ALA QB 34 ALA H 3.00 (# 595:1 Preassigned 2.90, 3.43 A)
&rst
ixpk= 595, nxpk= 1, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 523, 524, 525,
&end
#
# 48 VAL QG2 48 VAL H 3.00 (# 596:1 Preassigned 2.26, 3.19 A)
&rst
ixpk= 596, nxpk= 1, iat= -1, 734, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 744, 745, 746,
&end
#
# 33 VAL QG1 34 ALA H 3.00 (# 597:1 Preassigned 3.29, 4.10 A)
# BIN 3.6 to 4
&rst
ixpk= 597, nxpk= 1, iat= -1, 519, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
igr1= 509, 510, 511,
&end
#
# 84 ASN HA 95 TRP H 5.00 (# 605:1 Preassigned 4.81, 4.81 A)
&rst
ixpk= 605, nxpk= 1, iat=1236,1420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 94 GLN HA 95 TRP H 3.00 (# 606:1 Preassigned 2.17, 2.17 A)
&rst
ixpk= 606, nxpk= 1, iat=1405,1420, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 85 ILE HA 95 TRP H 4.00 (# 609:1 Preassigned 3.22, 3.22 A)
&rst
ixpk= 609, nxpk= 1, iat=1250,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HB+ 95 TRP H 4.00 (# 614:1 Preassigned 2.40, 2.55 A)
# CHANGED TO HB2
&rst
ixpk= 614, nxpk= 1, iat= 1424,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 95 TRP HB- 95 TRP H 4.00 (# 616:1 Preassigned 2.40, 2.55 A)
# CHANGED TO HB3
&rst
ixpk= 616, nxpk= 1, iat= 1425,1420, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 94 GLN QG 95 TRP H 4.00 (# 619:1 Unique 4.25, 4.91 A)
&rst
ixpk= 619, nxpk= 1, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1410,1411,
&end
#
# 94 GLN QB 95 TRP H 4.00 (# 620:1 Preassigned 3.91, 4.29 A)
&rst
ixpk= 620, nxpk= 1, iat= -1,1420, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1407,1408,
&end
#
# 84 ASN H 95 TRP H 3.00 (# 626:1 Preassigned 3.00, 3.00 A)
# BIN 3.0 to 3.4
&rst
ixpk= 626, nxpk= 1, iat=1234,1420, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.60, &end
#
# 17 TRP HB+ 18 LYS H 5.00 (# 648:1 Preassigned 3.16, 3.61 A)
# CHANGED TO HB3
&rst
ixpk= 648, nxpk= 1, iat= 263, 282, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 19 ARG H 18 LYS H 3.00 (# 654:1 Preassigned 2.10, 2.10 A)
&rst
ixpk= 654, nxpk= 1, iat= 304, 282, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL HA 18 LYS H 3.00 (# 655:1 Preassigned 1.97, 1.97 A)
&rst
ixpk= 655, nxpk= 1, iat= 505, 282, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 17 TRP HA 18 LYS H 4.00 (# 656:1 Preassigned 2.02, 2.02 A)
&rst
ixpk= 656, nxpk= 1, iat= 260, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 19 ARG HA 18 LYS H 4.00 (# 660:1 Preassigned 4.39, 4.39 A)
# BIN SD
&rst
ixpk= 660, nxpk= 1, iat= 306, 282, r1= 1.30, r2= 1.80, r3= 4.70, r4= 5.00, &end
#
# 17 TRP HB+ 18 LYS H 4.00 (# 662:1 Preassigned 3.16, 3.61 A)
# CHANGED TO HB3
&rst
ixpk= 662, nxpk= 1, iat= 263, 282, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 17 TRP HB- 18 LYS H 4.00 (# 663:1 Preassigned 3.16, 3.61 A)
# CHANGED TO HB2
&rst
ixpk= 663, nxpk= 1, iat= 262, 282, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 33 VAL HB 18 LYS H 4.00 (# 665:1 Preassigned 4.13, 4.13 A)
&rst
ixpk= 665, nxpk= 1, iat= 507, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 LYS QB 18 LYS H 3.00 (# 666:1 Preassigned 2.51, 2.97 A)
&rst
ixpk= 666, nxpk= 1, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 286, 287,
&end
#
# 33 VAL QG1 18 LYS H 4.00 (# 667:1 Preassigned 2.89, 3.83 A)
&rst
ixpk= 667, nxpk= 1, iat= -1, 282, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 17 TRP HE3 18 LYS H 4.00 (# 669:1 Preassigned 3.48, 3.48 A)
&rst
ixpk= 669, nxpk= 1, iat= 277, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 12 LYS H 13 ALA H 4.00 (# 670:1 Preassigned 2.66, 2.66 A)
&rst
ixpk= 670, nxpk= 1, iat= 170, 192, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 14 LYS H 13 ALA H 3.00 (# 673:1 Preassigned 2.89, 2.89 A)
&rst
ixpk= 673, nxpk= 1, iat= 202, 192, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 13 ALA QB 13 ALA H 3.00 (# 675:1 Preassigned 2.51, 2.94 A)
&rst
ixpk= 675, nxpk= 1, iat= -1, 192, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 196, 197, 198,
&end
#
# 84 ASN HD21 84 ASN H 4.00 (# 686:1 Preassigned 3.89, 3.89 A)
&rst
ixpk= 686, nxpk= 1, iat=1243,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HD22 84 ASN H 3.00 (# 688:1 Preassigned 3.03, 3.03 A)
&rst
ixpk= 688, nxpk= 1, iat=1244,1234, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 84 ASN HB+ 84 ASN H 4.00 (# 697:1 Preassigned 3.83, 3.95 A)
# CHANGED TO HB2
&rst
ixpk= 697, nxpk= 1, iat= 1238,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 95 TRP HB- 84 ASN H 5.00 (# 699:1 Unique 3.62, 4.28 A)
# CHANGED TO HB3
&rst
ixpk= 699, nxpk= 1, iat= 1425,1234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 0 AMB 1-1:700 0 AMB 1-2:700 4.00 (# 700:1 Double Ambig)
&rst
ixpk= 700, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16,
igr1= 162, 163,1390,1391,
igr2= 192,1267,
&end
#
# 83 ASP QB 84 ASN H 4.00 (# 706:1 Preassigned 4.09, 4.22 A)
&rst
ixpk= 706, nxpk= 1, iat= -1,1234, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1226,1227,
&end
#
# 33 VAL HB 18 LYS H 4.00 (# 707:1 Preassigned 4.13, 4.13 A)
&rst
ixpk= 707, nxpk= 1, iat= 507, 282, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HB- 84 ASN H 4.00 (# 708:1 Preassigned 3.83, 3.95 A)
# CHANGED TO HB3
&rst
ixpk= 708, nxpk= 1, iat= 1239,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HA 86 ILE H 4.00 (# 719:1 Preassigned 4.17, 4.17 A)
# BIN Add 0.5
&rst
ixpk= 719, nxpk= 1, iat=1366,1267, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 83 ASP HA 84 ASN H 4.00 (# 720:1 Preassigned 2.32, 2.32 A)
&rst
ixpk= 720, nxpk= 1, iat=1224,1234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 18 LYS HA 18 LYS H 5.00 (# 721:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 721, nxpk= 1, iat= 284, 282, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 85 ILE HA 86 ILE H 3.00 (# 722:1 Preassigned 1.80, 1.80 A)
&rst
ixpk= 722, nxpk= 1, iat=1250,1267, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 86 ILE HA 86 ILE H 3.00 (# 723:1 Preassigned 3.01, 3.01 A)
&rst
ixpk= 723, nxpk= 1, iat=1269,1267, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 86 ILE HG1+ 86 ILE H 3.00 (# 725:1 Preassigned 2.98, 3.49 A)
# CHANGED TO HG13
&rst
ixpk= 725, nxpk= 1, iat= 1278,1267, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 86 ILE HG1- 86 ILE H 3.00 (# 727:1 Preassigned 2.98, 3.49 A)
# CHANGED TO HG12
&rst
ixpk= 727, nxpk= 1, iat= 1277,1267, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 86 ILE QD1 86 ILE H 4.00 (# 728:1 Preassigned 4.52, 5.00 A)
&rst
ixpk= 728, nxpk= 1, iat= -1,1267, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1280,1281,1282,
&end
#
# 85 ILE QG2 86 ILE H 3.00 (# 729:1 Preassigned 3.46, 4.00 A)
&rst
ixpk= 729, nxpk= 1, iat= -1,1267, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1254,1255,1256,
&end
#
# 16 THR H 17 TRP H 4.00 (# 732:1 Unique 4.35, 4.35 A)
&rst
ixpk= 732, nxpk= 1, iat= 244, 258, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HD1 17 TRP H 4.00 (# 734:1 Preassigned 3.08, 3.08 A)
&rst
ixpk= 734, nxpk= 1, iat= 266, 258, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 16 THR HA 17 TRP H 3.00 (# 738:1 Preassigned 2.52, 2.52 A)
&rst
ixpk= 738, nxpk= 1, iat= 246, 258, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 16 THR HB 17 TRP H 3.00 (# 739:1 Preassigned 2.70, 2.70 A)
&rst
ixpk= 739, nxpk= 1, iat= 248, 258, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 17 TRP HB+ 17 TRP H 3.00 (# 740:1 Preassigned 2.28, 2.90 A)
# CHANGED TO HB3
&rst
ixpk= 740, nxpk= 1, iat= 263, 258, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 17 TRP HB- 17 TRP H 3.00 (# 741:1 Preassigned 2.28, 2.90 A)
# CHANGED TO HB2
&rst
ixpk= 741, nxpk= 1, iat= 262, 258, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 60 LEU HB+ 60 LEU H 3.00 (# 743:1 Unique 2.10, 2.70 A)
# CHANGED TO L60 HB2
&rst
ixpk= 743, nxpk= 1, iat= 895, 891, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 16 THR HG2 17 TRP H 4.00 (# 744:1 Preassigned 4.39, 4.92 A)
&rst
ixpk= 744, nxpk= 1, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 250, 251, 252,
&end
#
# 91 LEU QD2 17 TRP H 5.00 (# 746:1 Preassigned 3.22, 3.95 A)
&rst
ixpk= 746, nxpk= 1, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 91 LEU QD2 17 TRP H 5.00 (# 747:1 Preassigned 3.22, 3.95 A)
&rst
ixpk= 747, nxpk= 1, iat= -1, 258, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 0 AMB 1-1:748 0 AMB 1-2:748 3.00 (# 748:1 Double Ambig)
&rst
ixpk= 748, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 893,1269,
igr2= 891,1267,
&end
#
# 60 LEU HB- 60 LEU H 3.00 (# 750:1 Preassigned 2.10, 2.70 A)
# CHANGED TO L60 HB3
# BIN 3.5
&rst
ixpk= 750, nxpk= 1, iat= 896, 891, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.60,
&end
#
# 85 ILE HG13 86 ILE H 4.00 (# 751:1 Preassigned 4.08, 4.08 A)
# CHANGED TO HG12
&rst
# ixpk= 751, nxpk= 1, iat=1259,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
ixpk= 751, nxpk= 1, iat=1258,1267, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 60 LEU HG 60 LEU H 3.00 (# 754:1 Preassigned 3.13, 3.13 A)
&rst
ixpk= 754, nxpk= 1, iat= 898, 891, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 58 ALA QB 60 LEU H 5.00 (# 755:1 Preassigned 3.97, 4.80 A)
&rst
ixpk= 755, nxpk= 1, iat= -1, 891, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 868, 869, 870,
&end
#
# 30 VAL H 24 SER H 4.00 (# 760:1 Preassigned 4.00, 4.00 A)
&rst
ixpk= 760, nxpk= 1, iat= 455, 378, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 24 SER HA 24 SER H 3.00 (# 769:1 Preassigned 2.86, 2.86 A)
&rst
ixpk= 769, nxpk= 1, iat= 380, 378, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 24 SER QB 24 SER H 3.00 (# 770:1 Preassigned 2.44, 2.97 A)
&rst
ixpk= 770, nxpk= 1, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 382, 383,
&end
#
# 23 ASP QB 25 GLY H 4.00 (# 772:1 Preassigned 2.34, 3.14 A)
&rst
ixpk= 772, nxpk= 1, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 370, 371,
&end
#
# 30 VAL QG1 24 SER H 4.00 (# 773:1 Unique 3.72, 4.79 A)
&rst
ixpk= 773, nxpk= 1, iat= -1, 378, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 43 ILE QD1 73 GLY H 4.00 (# 774:1 Preassigned 3.12, 3.87 A)
&rst
ixpk= 774, nxpk= 1, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 664, 665, 666,
&end
#
# 26 HIS H 24 SER H 3.00 (# 779:1 Preassigned 3.13, 3.13 A)
&rst
ixpk= 779, nxpk= 1, iat= 396, 378, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 84 ASN HD22 82 GLY H 5.00 (# 780:1 Preassigned 4.65, 4.65 A)
&rst
ixpk= 780, nxpk= 1, iat=1244,1215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 42 ARG HA 67 MET H 3.00 (# 782:1 Preassigned 3.14, 3.14 A)
# BIN add 0.3
&rst
ixpk= 782, nxpk= 1, iat= 629, 999, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.60, &end
#
# 72 GLY HA- 73 GLY H 3.00 (# 783:1 Preassigned 2.34, 2.44 A)
# CHANGED TO HA2
&rst
ixpk= 783, nxpk= 1, iat= 1068,1073, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 89 GLY H 46 ARG HE 4.00 (# 786:1 Unique 3.77, 3.77 A)
&rst
ixpk= 786, nxpk= 1, iat=1323, 713, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HD21 82 GLY H 4.00 (# 789:1 Preassigned 3.34, 3.34 A)
&rst
ixpk= 789, nxpk= 1, iat=1243,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 67 MET HA 0 AMB 1-2:791 5.00 (# 791:1 Single Ambig)
&rst
ixpk= 791, nxpk= 1, iat=1001, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1073, 999,
&end
#
# 72 GLY HA+ 73 GLY H 4.00 (# 792:1 Preassigned 2.34, 2.44 A)
&rst
ixpk= 792, nxpk= 1, iat= -1,1073, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1068,1069,
&end
#
# 82 GLY HA+ 82 GLY H 4.00 (# 794:1 Preassigned 2.44, 2.70 A)
# CHANGED TO HA2
&rst
ixpk= 794, nxpk= 1, iat= 1217,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 82 GLY HA+ 82 GLY H 4.00 (# 795:1 Preassigned 2.44, 2.70 A)
# CHANGED TO HA2
&rst
ixpk= 795, nxpk= 1, iat= 1217,1215, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 97 GLN HA 82 GLY H 5.00 (# 796:1 Preassigned 4.28, 4.28 A)
&rst
ixpk= 796, nxpk= 1, iat=1466,1215, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 81 PRO HA 82 GLY H 3.00 (# 799:1 Preassigned 1.78, 1.78 A)
&rst
ixpk= 799, nxpk= 1, iat=1211,1215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 73 GLY HA- 73 GLY H 4.00 (# 802:1 Preassigned 2.51, 2.74 A)
# CHANGED TO HA2
&rst
ixpk= 802, nxpk= 1, iat= 1075,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 73 GLY HA- 73 GLY H 4.00 (# 803:1 Preassigned 2.51, 2.74 A)
# CHANGED TO HA2
&rst
ixpk= 803, nxpk= 1, iat= 1075,1073, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 82 GLY HA- 82 GLY H 3.00 (# 804:1 Preassigned 2.44, 2.70 A)
# CHANGED TO HA3
&rst
ixpk= 804, nxpk= 1, iat= 1218,1215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 82 GLY HA- 82 GLY H 3.00 (# 805:1 Preassigned 2.44, 2.70 A)
# CHANGED TO HA3
&rst
ixpk= 805, nxpk= 1, iat= 1218,1215, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 97 GLN QG 82 GLY H 4.00 (# 807:1 Preassigned 3.52, 3.84 A)
&rst
ixpk= 807, nxpk= 1, iat= -1,1215, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 0 AMB 1-1:810 0 AMB 1-2:810 4.00 (# 810:1 Double Ambig)
&rst
ixpk= 810, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29,
igr1= 878, 879, 478, 479,
igr2= 885, 886, 887, 482, 483, 484,
&end
#
# 0 AMB 1-1:811 0 AMB 1-2:811 4.00 (# 811:1 Double Ambig)
&rst
ixpk= 811, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29,
igr1= 878, 879, 478, 479,
igr2= 885, 886, 887, 482, 483, 484,
&end
#
# 81 PRO HB+ 82 GLY H 3.00 (# 812:1 Preassigned 3.02, 3.52 A)
# CHANGED TO HB3
# BIN 3.3
&rst
ixpk= 812, nxpk= 1, iat= 1208,1215, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.70,
&end
#
# 0 AMB 1-1:814 0 AMB 1-2:814 3.00 (# 814:1 Double Ambig)
&rst
ixpk= 814, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1468,1469,1491,1492,1020,1021, 180, 181,
igr2=1215,1497,1498,1499,1045, 186, 187, 188,
&end
#
# 41 CYS H 67 MET H 4.00 (# 815:1 Unique 3.23, 3.23 A)
&rst
ixpk= 815, nxpk= 1, iat= 617, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 66 THR HA 67 MET H 4.00 (# 816:1 Preassigned 1.96, 1.96 A)
&rst
ixpk= 816, nxpk= 1, iat= 987, 999, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 1-1:819 0 AMB 1-2:819 4.00 (# 819:1 Double Ambig)
&rst
ixpk= 819, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.79, r4= 7.29,
igr1= 858, 859, 860,1106,1107,1108,
igr2=1188, 482, 483, 484,
&end
#
# 58 ALA H 47 ALA H 3.00 (# 824:1 Unique 2.73, 2.73 A)
&rst
ixpk= 824, nxpk= 1, iat= 864, 724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 47 ALA HA 47 ALA H 4.00 (# 825:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 825, nxpk= 1, iat= 726, 724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 56 ASP HA 47 ALA H 4.00 (# 826:1 Unique 3.42, 3.42 A)
&rst
ixpk= 826, nxpk= 1, iat= 838, 724, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 1-1:831 0 AMB 1-2:831 3.00 (# 831:1 Double Ambig)
&rst
ixpk= 831, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 631, 632, 975, 976,
igr2= 640, 973, 972,
&end
#
# 0 AMB 1-1:832 0 AMB 1-2:832 3.00 (# 832:1 Double Ambig)
&rst
ixpk= 832, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09,
igr1=1491,1492,1020,1021, 180, 181,
igr2=1497,1498,1499,1045, 186, 187, 188,
&end
#
# 21 PRO HD+ 93 HIS HD1 3.00 (# 833:1 Preassigned 3.00, 3.72 A)
# CHANGED TO HD2
&rst
ixpk= 833, nxpk= 1, iat= 339,1394, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 43 ILE HG1- 67 MET H 5.00 (# 836:1 Unique 2.21, 2.70 A)
# CHANGE TO HG12
&rst
ixpk= 836, nxpk= 1, iat= 661, 999, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 71 GLY H 70 ASN H 4.00 (# 842:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 842, nxpk= 1, iat=1059,1045, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 33 VAL HA 19 ARG H 4.00 (# 843:1 Preassigned 3.30, 3.30 A)
&rst
ixpk= 843, nxpk= 1, iat= 505, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 19 ARG HA 19 ARG H 3.00 (# 847:1 Unique 2.88, 2.88 A)
&rst
ixpk= 847, nxpk= 1, iat= 306, 304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:848 0 AMB 1-2:848 3.00 (# 848:1 Double Ambig)
&rst
ixpk= 848, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 551, 306, 981,
igr2= 556, 304, 973,
&end
#
# 0 AMB 1-1:849 0 AMB 1-2:849 5.00 (# 849:1 Double Ambig)
&rst
ixpk= 849, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24,
igr1= 119,1102,
igr2= 646, 127, 939,
&end
#
# 95 TRP HB+ 93 HIS HD1 4.00 (# 850:1 Unique 2.78, 3.53 A)
# CHANGED TO HB2
&rst
ixpk= 850, nxpk= 1, iat= 1424,1394, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 0 AMB 1-1:852 0 AMB 1-2:852 3.00 (# 852:1 Double Ambig)
&rst
ixpk= 852, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79,
igr1= 495, 496,1407,1408, 950, 951,
igr2= 298, 299, 300,1403, 957,
&end
#
# 32 GLU HG- 18 LYS HZ 4.00 (# 853:1 Unique 2.13, 3.30 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 853, nxpk= 1, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.80,
igr2= 298, 299, 300,
&end
#
# 77 MET HG- 0 AMB 1-2:854 4.00 (# 854:1 Single Ambig)
# CHANGED TO HG3
&rst
ixpk= 854, nxpk= 1, iat= 1142, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 5.00,
igr2= 482, 483, 484,1145,1146,1147,
&end
#
# 19 ARG QG 19 ARG HH11 4.00 (# 855:1 Unique 1.68, 2.05 A)
&rst
ixpk= 855, nxpk= 1, iat= -1, 320, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 311, 312,
&end
#
# 0 AMB 1-1:856 0 AMB 1-2:856 3.00 (# 856:1 Double Ambig)
&rst
ixpk= 856, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.42, r4= 6.92,
igr1= 610, 611, 585, 586,1138,1139, 286, 287,
igr2= 113, 106, 111, 106, 111, 592,1145,1146,1147, 298,
299, 300,
&end
#
# 42 ARG QG 0 AMB 1-2:857 3.00 (# 857:1 Single Ambig)
&rst
ixpk= 857, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 634, 635,
igr2= 640, 142, 143, 144,
&end
#
# 73 GLY HA- 18 LYS HZ 4.00 (# 861:1 Unique 2.79, 3.93 A)
# CHANGED TO HA2
&rst
ixpk= 861, nxpk= 1, iat= 1075, -1, r1= 1.30, r2= 1.80, r3= 4.59, r4= 5.00,
igr2= 298, 299, 300,
&end
#
# 17 TRP HB+ 19 ARG H 5.00 (# 862:1 Preassigned 3.63, 4.34 A)
# CHANGED TO HB3
&rst
ixpk= 862, nxpk= 1, iat= 263, 304, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 64 ASN HA 64 ASN H 3.00 (# 864:1 Preassigned 2.94, 2.94 A)
&rst
ixpk= 864, nxpk= 1, iat= 959, 957, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 63 PRO HA 64 ASN H 4.00 (# 865:1 Preassigned 3.63, 3.63 A)
&rst
ixpk= 865, nxpk= 1, iat= 953, 957, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 1-1:868 0 AMB 1-2:868 4.00 (# 868:1 Double Ambig)
&rst
ixpk= 868, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 244, 117,
igr2= 224, 131,
&end
#
# 67 MET QG 35 PHE H 3.00 (# 874:1 Unique 3.25, 3.82 A)
&rst
ixpk= 874, nxpk= 1, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1006,1007,
&end
#
# 62 THR H 61 ILE H 3.00 (# 882:1 Preassigned 1.80, 1.80 A)
&rst
ixpk= 882, nxpk= 1, iat= 929, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 77 MET HA 61 ILE H 3.00 (# 883:1 Preassigned 2.20, 2.20 A)
&rst
ixpk= 883, nxpk= 1, iat=1136, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 35 PHE HA 35 PHE H 4.00 (# 884:1 Preassigned 2.86, 2.86 A)
&rst
ixpk= 884, nxpk= 1, iat= 531, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 35 PHE HA 35 PHE H 4.00 (# 885:1 Preassigned 2.86, 2.86 A)
&rst
ixpk= 885, nxpk= 1, iat= 531, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 60 LEU HA 61 ILE H 3.00 (# 888:1 Preassigned 2.38, 2.38 A)
&rst
ixpk= 888, nxpk= 1, iat= 893, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 35 PHE HB+ 35 PHE H 4.00 (# 891:1 Preassigned 2.24, 2.34 A)
# CHANGED TO F35 HB2
&rst
ixpk= 891, nxpk= 1, iat= 533, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 35 PHE HB- 35 PHE H 4.00 (# 892:1 Preassigned 2.24, 2.34 A)
# CHANGED TO F35 HB3
&rst
ixpk= 892, nxpk= 1, iat= 534, 529, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 77 MET HB+ 61 ILE H 4.00 (# 893:1 Preassigned 3.45, 3.99 A)
# CHANGED TO HB3
&rst
ixpk= 893, nxpk= 1, iat= 1139, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 76 GLU QB 61 ILE H 3.00 (# 894:1 Preassigned 3.24, 4.07 A)
&rst
ixpk= 894, nxpk= 1, iat= -1, 910, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1123,1124,
&end
#
# 76 GLU QB 61 ILE H 3.00 (# 895:1 Preassigned 3.24, 4.07 A)
&rst
ixpk= 895, nxpk= 1, iat= -1, 910, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1123,1124,
&end
#
# 60 LEU HB+ 61 ILE H 4.00 (# 897:1 Preassigned 3.33, 3.93 A)
# CHANGED TO L60 HB2
&rst
ixpk= 897, nxpk= 1, iat= 895, 910, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 61 ILE HB 61 ILE H 3.00 (# 899:1 Preassigned 2.06, 2.06 A)
&rst
ixpk= 899, nxpk= 1, iat= 914, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE HG12 61 ILE H 3.00 (# 900:1 Preassigned 2.42, 2.42 A)
&rst
ixpk= 900, nxpk= 1, iat= 920, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE HG12 61 ILE H 3.00 (# 901:1 Preassigned 2.42, 2.42 A)
&rst
ixpk= 901, nxpk= 1, iat= 920, 910, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 34 ALA QB 35 PHE H 3.00 (# 902:1 Preassigned 3.43, 3.95 A)
&rst
ixpk= 902, nxpk= 1, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 523, 524, 525,
&end
#
# 61 ILE QG2 61 ILE H 4.00 (# 904:1 Preassigned 4.18, 4.38 A)
&rst
ixpk= 904, nxpk= 1, iat= -1, 910, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 916, 917, 918,
&end
#
# 61 ILE QD1 61 ILE H 3.00 (# 905:1 Preassigned 3.27, 3.97 A)
&rst
ixpk= 905, nxpk= 1, iat= -1, 910, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 923, 924, 925,
&end
#
# 8 THR HA 9 MET H 4.00 (# 909:1 Preassigned 2.07, 2.07 A)
&rst
ixpk= 909, nxpk= 1, iat= 119, 131, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HD2 15 PHE H 3.00 (# 910:1 Preassigned 3.07, 3.07 A)
&rst
ixpk= 910, nxpk= 1, iat= 240, 224, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 14 LYS H 15 PHE H 4.00 (# 911:1 Preassigned 2.66, 2.66 A)
&rst
ixpk= 911, nxpk= 1, iat= 202, 224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HA 15 PHE H 3.00 (# 913:1 Preassigned 2.91, 2.91 A)
&rst
ixpk= 913, nxpk= 1, iat= 226, 224, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 14 LYS HA 15 PHE H 3.00 (# 914:1 Preassigned 2.92, 2.92 A)
&rst
ixpk= 914, nxpk= 1, iat= 204, 224, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 15 PHE HB2 15 PHE H 3.00 (# 915:1 Preassigned 2.53, 2.53 A)
&rst
ixpk= 915, nxpk= 1, iat= 228, 224, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 9 MET HG+ 9 MET H 3.00 (# 916:1 Preassigned 2.09, 2.81 A)
# CHANGED TO HG2
&rst
ixpk= 916, nxpk= 1, iat= 138, 131, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.00,
&end
#
# 9 MET HG+ 9 MET H 3.00 (# 917:1 Preassigned 2.09, 2.81 A)
# CHANGED TO HG2
&rst
ixpk= 917, nxpk= 1, iat= 138, 131, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 56 ASP HA 56 ASP H 3.00 (# 921:1 Preassigned 2.92, 2.92 A)
&rst
ixpk= 921, nxpk= 1, iat= 838, 836, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 55 VAL HA 56 ASP H 3.00 (# 922:1 Unique 1.88, 1.88 A)
&rst
ixpk= 922, nxpk= 1, iat= 822, 836, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 56 ASP HB+ 56 ASP H 3.00 (# 924:1 Preassigned 2.53, 2.70 A)
# CHANGED TO D56 HB2
&rst
ixpk= 924, nxpk= 1, iat= 840, 836, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 56 ASP HB+ 56 ASP H 4.00 (# 925:1 Preassigned 2.53, 2.70 A)
# CHANGED TO D56 HB2
&rst
ixpk= 925, nxpk= 1, iat= 840, 836, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 9 MET HG- 9 MET H 3.00 (# 926:1 Unique 2.09, 2.81 A)
# CHANGED TO HG3
&rst
ixpk= 926, nxpk= 1, iat= 139, 131, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 78 GLN HA 79 LEU H 3.00 (# 929:1 Preassigned 2.18, 2.18 A)
&rst
ixpk= 929, nxpk= 1, iat=1153,1168, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 54 ASP HB- 54 ASP H 3.00 (# 932:1 Preassigned 2.73, 3.23 A)
# CHANGED TO D54 HB2
&rst
ixpk= 932, nxpk= 1, iat= 812, 808, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 78 GLN HG3 79 LEU H 4.00 (# 933:1 Preassigned 2.21, 2.21 A)
&rst
ixpk= 933, nxpk= 1, iat=1159,1168, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 79 LEU HB+ 79 LEU H 3.00 (# 934:1 Preassigned 2.30, 2.91 A)
# CHANGED TO HB2
&rst
ixpk= 934, nxpk= 1, iat= 1172,1168, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 22 THR HG2 22 THR H 3.00 (# 935:1 Preassigned 2.91, 3.65 A)
&rst
ixpk= 935, nxpk= 1, iat= -1, 352, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 358, 359, 360,
&end
#
# 55 VAL QQG 56 ASP H 3.00 (# 936:1 Preassigned 3.24, 4.40 A)
&rst
ixpk= 936, nxpk= 1, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 79 LEU QD1 79 LEU H 4.00 (# 937:1 Unique 4.06, 4.66 A)
&rst
ixpk= 937, nxpk= 1, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1177,1178,1179,
&end
#
# 79 LEU QD2 79 LEU H 4.00 (# 938:1 Unique 4.54, 5.00 A)
# BIN 4.8 to 5
&rst
ixpk= 938, nxpk= 1, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1=1181,1182,1183,
&end
#
# 65 PRO HA 66 THR H 3.00 (# 942:1 Unique 2.32, 2.32 A)
&rst
ixpk= 942, nxpk= 1, iat= 981, 985, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 78 GLN HB+ 79 LEU H 5.00 (# 945:1 Preassigned 3.67, 3.71 A)
# CHANGED TO HB3
&rst
ixpk= 945, nxpk= 1, iat= 1156,1168, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU HB- 79 LEU H 3.00 (# 948:1 Preassigned 2.30, 2.91 A)
# CHANGED TO HB3
# BIN 3.3
&rst
ixpk= 948, nxpk= 1, iat= 1173,1168, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.50,
&end
#
# 29 VAL QG2 79 LEU H 4.00 (# 949:1 Preassigned 4.44, 4.98 A)
&rst
ixpk= 949, nxpk= 1, iat= -1,1168, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 55 VAL H 54 ASP H 3.00 (# 950:1 Preassigned 2.29, 2.29 A)
&rst
ixpk= 950, nxpk= 1, iat= 820, 808, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 53 PRO HD- 54 ASP H 5.00 (# 955:1 Unique 3.03, 3.47 A)
&rst
ixpk= 955, nxpk= 1, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 795, 796,
&end
#
# 53 PRO HD- 54 ASP H 5.00 (# 956:1 Unique 3.03, 3.47 A)
&rst
ixpk= 956, nxpk= 1, iat= -1, 808, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 795, 796,
&end
#
# 54 ASP HB+ 54 ASP H 4.00 (# 957:1 Preassigned 2.73, 3.23 A)
# CHANGED TO D54 HB3
&rst
ixpk= 957, nxpk= 1, iat= 813, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 54 ASP HB+ 54 ASP H 4.00 (# 958:1 Preassigned 2.73, 3.23 A)
# CHANGED TO D54 HB3
&rst
ixpk= 958, nxpk= 1, iat= 813, 808, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 0 AMB 1-1:959 0 AMB 1-2:959 4.00 (# 959:1 Double Ambig)
&rst
ixpk= 959, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55,
igr1= 824,1468,1469, 459,
igr2= 836,1481, 352,
&end
#
# 66 THR HG2 66 THR H 4.00 (# 960:1 Unique 3.57, 4.24 A)
&rst
ixpk= 960, nxpk= 1, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 52 ALA HA 54 ASP H 5.00 (# 961:1 Preassigned 4.03, 4.03 A)
&rst
ixpk= 961, nxpk= 1, iat= 786, 808, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 MET HA 22 THR H 3.00 (# 964:1 Preassigned 3.50, 3.50 A)
# Bin 4.0
&rst
ixpk= 964, nxpk= 1, iat= 473, 352, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 51 GLY HA- 51 GLY H 4.00 (# 965:1 Preassigned 2.47, 2.73 A)
&rst
ixpk= 965, nxpk= 1, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 779, 780,
&end
#
# 99 GLY H 98 LYS H 5.00 (# 969:1 Preassigned 4.27, 4.27 A)
&rst
ixpk= 969, nxpk= 1, iat=1503,1481, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 97 GLN HE22 98 LYS H 4.00 (# 970:1 Preassigned 3.76, 3.76 A)
&rst
ixpk= 970, nxpk= 1, iat=1477,1481, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HE21 98 LYS H 4.00 (# 971:1 Preassigned 3.31, 3.31 A)
&rst
ixpk= 971, nxpk= 1, iat=1476,1481, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 21 PRO HA 22 THR H 3.00 (# 975:1 Preassigned 1.88, 1.88 A)
&rst
ixpk= 975, nxpk= 1, iat= 348, 352, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 98 LYS HA 98 LYS H 3.00 (# 976:1 Preassigned 2.74, 2.74 A)
&rst
ixpk= 976, nxpk= 1, iat=1483,1481, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 98 LYS QB 98 LYS H 3.00 (# 977:1 Preassigned 2.85, 3.19 A)
&rst
ixpk= 977, nxpk= 1, iat= -1,1481, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1485,1486,
&end
#
# 97 GLN HB- 98 LYS H 4.00 (# 978:1 Preassigned 4.44, 4.51 A)
# CHANGED TO HB3
&rst
ixpk= 978, nxpk= 1, iat= 1469,1481, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 22 THR HB 22 THR H 4.00 (# 984:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 984, nxpk= 1, iat= 356, 352, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 1-1:987 0 AMB 1-2:987 4.00 (# 987:1 Double Ambig)
&rst
ixpk= 987, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16,
igr1= 475, 476, 177, 178,
igr2= 352,1330,
&end
#
# 91 LEU QB 90 GLU H 3.00 (# 988:1 Preassigned 3.41, 3.77 A)
# CHANGE TO HB2
# BIN 3.5
&rst
ixpk= 988, nxpk= 1, iat= 1349,1330, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 21 PRO HB- 22 THR H 3.00 (# 989:1 Unique 3.21, 3.43 A)
# CHANGED TO HB3
&rst
ixpk= 989, nxpk= 1, iat= 346, 352, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 91 LEU H 90 GLU H 3.00 (# 992:1 Preassigned 2.01, 2.01 A)
&rst
ixpk= 992, nxpk= 1, iat=1345,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:993 0 AMB 1-2:993 4.00 (# 993:1 Double Ambig)
&rst
ixpk= 993, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1=1323, 471,
igr2=1330, 455,
&end
#
# 89 GLY H 90 GLU H 4.00 (# 994:1 Preassigned 4.15, 4.15 A)
&rst
ixpk= 994, nxpk= 1, iat=1323,1330, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.50, &end
#
# 65 PRO HA 66 THR H 4.00 (# 995:1 Unique 2.32, 2.32 A)
&rst
ixpk= 995, nxpk= 1, iat= 981, 985, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 90 GLU HA 90 GLU H 3.00 (# 997:1 Preassigned 2.81, 2.81 A)
&rst
ixpk= 997, nxpk= 1, iat=1332,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA3 90 GLU H 3.00 (# 998:1 Preassigned 1.81, 1.81 A)
&rst
ixpk= 998, nxpk= 1, iat=1326,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA3 90 GLU H 3.00 (# 999:1 Preassigned 1.81, 1.81 A)
&rst
ixpk= 999, nxpk= 1, iat=1326,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA2 90 GLU H 3.00 (# 1003:1 Preassigned 3.02, 3.02 A)
&rst
ixpk= 1003, nxpk= 1, iat=1325,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 90 GLU HB- 90 GLU H 3.00 (# 1004:1 Preassigned 3.08, 3.10 A)
# CHANGED TO HB2
&rst
ixpk= 1004, nxpk= 1, iat= 1334,1330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 30 VAL QG1 30 VAL H 4.00 (# 1005:1 Preassigned 3.02, 3.69 A)
&rst
ixpk= 1005, nxpk= 1, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 30 VAL QG2 30 VAL H 3.00 (# 1006:1 Preassigned 2.32, 2.80 A)
&rst
ixpk= 1006, nxpk= 1, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 465, 466, 467,
&end
#
# 29 VAL QG2 30 VAL H 4.00 (# 1008:1 Unique 4.16, 4.72 A)
&rst
ixpk= 1008, nxpk= 1, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 29 VAL QG1 30 VAL H 3.00 (# 1009:1 Unique 2.85, 3.38 A)
&rst
ixpk= 1009, nxpk= 1, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 445, 446, 447,
&end
#
# 15 PHE HD1 16 THR H 3.00 (# 1013:1 Preassigned 3.22, 3.22 A)
&rst
ixpk= 1013, nxpk= 1, iat= 232, 244, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 30 VAL HA 30 VAL H 3.00 (# 1015:1 Preassigned 2.98, 2.98 A)
&rst
ixpk= 1015, nxpk= 1, iat= 457, 455, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 29 VAL HA 30 VAL H 3.00 (# 1017:1 Preassigned 1.90, 1.90 A)
&rst
ixpk= 1017, nxpk= 1, iat= 441, 455, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 15 PHE HB2 16 THR H 4.00 (# 1018:1 Unique 3.75, 3.75 A)
&rst
ixpk= 1018, nxpk= 1, iat= 228, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HB3 16 THR H 3.00 (# 1019:1 Preassigned 2.54, 2.54 A)
&rst
ixpk= 1019, nxpk= 1, iat= 229, 244, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:1020 0 AMB 1-2:1020 3.00 (# 1020:1 Double Ambig)
&rst
ixpk= 1020, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 610, 611,1334,1335,
igr2= 617,1330,
&end
#
# 76 GLU QG 30 VAL H 3.00 (# 1021:1 Unique 3.95, 4.66 A)
# BIN 3.4 to 4.4
&rst
ixpk= 1021, nxpk= 1, iat= -1, 455, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.70,
igr1=1126,1127,
&end
#
# 30 VAL HB 30 VAL H 3.00 (# 1022:1 Preassigned 3.46, 3.46 A)
# BIN add 0.5
&rst
ixpk= 1022, nxpk= 1, iat= 459, 455, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 44 PRO HG- 90 GLU H 4.00 (# 1023:1 Unique 4.70, 5.00 A)
# CHANGE TO HG2
# BIN 4.5 to 5
&rst
ixpk= 1023, nxpk= 1, iat= 674,1330, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 0 AMB 1-1:1024 0 AMB 1-2:1024 3.00 (# 1024:1 Double Ambig)
&rst
ixpk= 1024, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1= 345, 346, 250, 251, 252,
igr2= 352, 244,
&end
#
# 15 PHE HA 16 THR H 3.00 (# 1025:1 Preassigned 2.07, 2.07 A)
&rst
ixpk= 1025, nxpk= 1, iat= 226, 244, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL HB 16 THR H 4.00 (# 1030:1 Preassigned 3.94, 3.94 A)
&rst
ixpk= 1030, nxpk= 1, iat= 507, 244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HD1 88 VAL H 4.00 (# 1047:1 Preassigned 3.48, 3.48 A)
&rst
ixpk= 1047, nxpk= 1, iat=1294,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HA 50 HIS H 3.00 (# 1050:1 Preassigned 3.22, 3.22 A)
&rst
ixpk= 1050, nxpk= 1, iat=1236, 760, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 49 ALA HA 50 HIS H 3.00 (# 1051:1 Unique 1.88, 1.88 A)
&rst
ixpk= 1051, nxpk= 1, iat= 752, 760, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 38 THR HA 39 LYS H 3.00 (# 1054:1 Preassigned 2.53, 2.53 A)
&rst
ixpk= 1054, nxpk= 1, iat= 569, 581, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 37 GLY HA- 38 THR H 3.00 (# 1056:1 Preassigned 2.10, 2.51 A)
# CHANGED TO HA3
&rst
ixpk= 1056, nxpk= 1, iat= 562, 567, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 0 AMB 1-1:1057 0 AMB 1-2:1057 4.00 (# 1057:1 Double Ambig)
&rst
ixpk= 1057, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1=1226,1227, 507,
igr2= 760, 244,
&end
#
# 42 ARG QG 43 ILE H 3.00 (# 1058:1 Preassigned 2.47, 3.07 A)
&rst
ixpk= 1058, nxpk= 1, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 634, 635,
&end
#
# 43 ILE HB 43 ILE H 3.00 (# 1059:1 Preassigned 2.39, 2.39 A)
&rst
ixpk= 1059, nxpk= 1, iat= 655, 651, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 66 THR HG2 43 ILE H 4.00 (# 1060:1 Unique 3.85, 4.45 A)
&rst
ixpk= 1060, nxpk= 1, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 42 ARG HA 43 ILE H 3.00 (# 1064:1 Preassigned 2.13, 2.13 A)
&rst
ixpk= 1064, nxpk= 1, iat= 629, 651, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 88 VAL HA 88 VAL H 3.00 (# 1065:1 Preassigned 2.90, 2.90 A)
&rst
ixpk= 1065, nxpk= 1, iat=1309,1307, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 43 ILE HA 43 ILE H 4.00 (# 1066:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 1066, nxpk= 1, iat= 653, 651, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 38 THR HG2 38 THR H 4.00 (# 1067:1 Preassigned 4.03, 4.27 A)
&rst
ixpk= 1067, nxpk= 1, iat= -1, 567, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 573, 574, 575,
&end
#
# 43 ILE HG1- 43 ILE H 4.00 (# 1068:1 Preassigned 2.38, 2.96 A)
# CHANGE TO HG12
&rst
ixpk= 1068, nxpk= 1, iat= 661, 651, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 43 ILE HG1- 43 ILE H 3.00 (# 1069:1 Preassigned 2.38, 2.96 A)
# CHANGE TO HG12
&rst
ixpk= 1069, nxpk= 1, iat= 661, 651, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 43 ILE QG2 43 ILE H 4.00 (# 1070:1 Preassigned 4.53, 4.58 A)
&rst
ixpk= 1070, nxpk= 1, iat= -1, 651, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 657, 658, 659,
&end
#
# 0 AMB 1-1:1071 0 AMB 1-2:1071 4.00 (# 1071:1 Double Ambig)
&rst
ixpk= 1071, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 541,1437,
igr2= 567, 366,
&end
#
# 95 TRP HH2 23 ASP H 4.00 (# 1072:1 Preassigned 2.79, 2.79 A)
&rst
ixpk= 1072, nxpk= 1, iat=1435, 366, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 37 GLY HA+ 38 THR H 4.00 (# 1075:1 Preassigned 2.10, 2.51 A)
# CHANGED TO HA2
&rst
ixpk= 1075, nxpk= 1, iat= 562, 567, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 37 GLY HA+ 38 THR H 4.00 (# 1076:1 Preassigned 2.10, 2.51 A)
# CHANGED TO HA2
&rst
ixpk= 1076, nxpk= 1, iat= 562, 567, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 22 THR HB 23 ASP H 4.00 (# 1077:1 Preassigned 3.76, 3.76 A)
&rst
ixpk= 1077, nxpk= 1, iat= 356, 366, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HA 43 ILE H 4.00 (# 1080:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 1080, nxpk= 1, iat= 653, 651, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 23 ASP QB 23 ASP H 3.00 (# 1082:1 Preassigned 2.55, 2.76 A)
&rst
ixpk= 1082, nxpk= 1, iat= -1, 366, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 370, 371,
&end
#
# 22 THR HA 23 ASP H 5.00 (# 1086:1 Preassigned 2.25, 2.25 A)
&rst
ixpk= 1086, nxpk= 1, iat= 354, 366, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 87 TYR HB- 88 VAL H 4.00 (# 1088:1 Preassigned 2.86, 3.40 A)
# CHANGED TO HB2
&rst
ixpk= 1088, nxpk= 1, iat= 1290,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 91 LEU H 88 VAL H 4.00 (# 1091:1 Preassigned 3.46, 3.46 A)
&rst
ixpk= 1091, nxpk= 1, iat=1345,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HD1 88 VAL H 4.00 (# 1094:1 Preassigned 3.48, 3.48 A)
&rst
ixpk= 1094, nxpk= 1, iat=1294,1307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HA 88 VAL H 3.00 (# 1095:1 Preassigned 1.90, 1.90 A)
&rst
ixpk= 1095, nxpk= 1, iat=1288,1307, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:1097 0 AMB 1-2:1097 3.00 (# 1097:1 Double Ambig)
&rst
ixpk= 1097, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 123, 124, 125,1311,
igr2= 117,1307,
&end
#
# 88 VAL QG2 88 VAL H 4.00 (# 1098:1 Preassigned 3.34, 3.88 A)
&rst
ixpk= 1098, nxpk= 1, iat= -1,1307, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1317,1318,1319,
&end
#
# 19 ARG HA 20 ALA H 3.00 (# 1103:1 Preassigned 1.90, 1.90 A)
&rst
ixpk= 1103, nxpk= 1, iat= 306, 328, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 20 ALA HA 20 ALA H 4.00 (# 1108:1 Preassigned 2.97, 2.97 A)
&rst
ixpk= 1108, nxpk= 1, iat= 330, 328, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 20 ALA QB 20 ALA H 3.00 (# 1117:1 Preassigned 2.62, 3.04 A)
&rst
ixpk= 1117, nxpk= 1, iat= -1, 328, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 332, 333, 334,
&end
#
# 95 TRP HD1 97 GLN H 4.00 (# 1119:1 Preassigned 4.25, 4.25 A)
&rst
ixpk= 1119, nxpk= 1, iat=1428,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 84 ASN HD22 97 GLN H 4.00 (# 1120:1 Preassigned 3.64, 3.64 A)
&rst
ixpk= 1120, nxpk= 1, iat=1244,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HA 97 GLN H 4.00 (# 1123:1 Preassigned 2.85, 2.85 A)
&rst
ixpk= 1123, nxpk= 1, iat=1466,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 81 PRO HA 97 GLN H 4.00 (# 1124:1 Preassigned 3.90, 3.90 A)
&rst
ixpk= 1124, nxpk= 1, iat=1211,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 96 PHE HB+ 97 GLN H 5.00 (# 1125:1 Preassigned 3.33, 3.62 A)
&rst
ixpk= 1125, nxpk= 1, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1448,1449,
&end
#
# 97 GLN QG 97 GLN H 4.00 (# 1127:1 Preassigned 4.41, 4.56 A)
&rst
ixpk= 1127, nxpk= 1, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 97 GLN HB- 97 GLN H 3.00 (# 1132:1 Preassigned 2.37, 2.53 A)
# CHANGED TO HB3
&rst
ixpk= 1132, nxpk= 1, iat= 1469,1464, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 59 MET H 58 ALA H 4.00 (# 1140:1 Preassigned 4.33, 4.33 A)
# BIN 4 to 4.5
&rst
ixpk= 1140, nxpk= 1, iat= 874, 864, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 84 ASN HD21 97 GLN H 4.00 (# 1144:1 Preassigned 3.40, 3.40 A)
&rst
ixpk= 1144, nxpk= 1, iat=1243,1464, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 56 ASP HA 58 ALA H 4.00 (# 1145:1 Preassigned 3.88, 3.88 A)
&rst
ixpk= 1145, nxpk= 1, iat= 838, 864, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 58 ALA HA 58 ALA H 3.00 (# 1146:1 Preassigned 2.84, 2.84 A)
&rst
ixpk= 1146, nxpk= 1, iat= 866, 864, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 58 ALA QB 58 ALA H 3.00 (# 1147:1 Preassigned 2.37, 2.78 A)
&rst
ixpk= 1147, nxpk= 1, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 868, 869, 870,
&end
#
# 47 ALA QB 58 ALA H 4.00 (# 1148:1 Preassigned 2.48, 3.53 A)
&rst
ixpk= 1148, nxpk= 1, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 728, 729, 730,
&end
#
# 57 VAL QG2 58 ALA H 4.00 (# 1150:1 Preassigned 3.54, 4.02 A)
&rst
ixpk= 1150, nxpk= 1, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 858, 859, 860,
&end
#
# 82 GLY HA+ 83 ASP H 3.00 (# 1154:1 Preassigned 2.05, 2.68 A)
# CHANGED TO HA2
&rst
ixpk= 1154, nxpk= 1, iat= 1217,1222, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 82 GLY HA- 83 ASP H 3.00 (# 1157:1 Preassigned 2.05, 2.68 A)
# CHANGED TO HA3
&rst
ixpk= 1157, nxpk= 1, iat= 1218,1222, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 82 GLY HA- 83 ASP H 3.00 (# 1158:1 Preassigned 2.05, 2.68 A)
# CHANGED TO HA3
&rst
ixpk= 1158, nxpk= 1, iat= 1218,1222, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 83 ASP QB 83 ASP H 3.00 (# 1160:1 Preassigned 2.60, 3.04 A)
&rst
ixpk= 1160, nxpk= 1, iat= -1,1222, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1226,1227,
&end
#
# 96 PHE HB- 97 GLN H 3.00 (# 1162:1 Preassigned 3.33, 3.62 A)
&rst
ixpk= 1162, nxpk= 1, iat= -1,1464, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1448,1449,
&end
#
# 82 GLY HA+ 83 ASP H 3.00 (# 1164:1 Preassigned 2.05, 2.68 A)
# CHANGED TO HA2
&rst
ixpk= 1164, nxpk= 1, iat= 1217,1222, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 11 ASP H 12 LYS H 5.00 (# 1188:1 Preassigned 4.55, 4.55 A)
&rst
ixpk= 1188, nxpk= 1, iat= 158, 170, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 12 LYS HA 12 LYS H 3.00 (# 1194:1 Preassigned 2.85, 2.85 A)
&rst
ixpk= 1194, nxpk= 1, iat= 172, 170, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 11 ASP HB+ 12 LYS H 4.00 (# 1197:1 Preassigned 4.09, 4.15 A)
&rst
ixpk= 1197, nxpk= 1, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 162, 163,
&end
#
# 11 ASP HB- 12 LYS H 4.00 (# 1199:1 Preassigned 4.09, 4.15 A)
&rst
ixpk= 1199, nxpk= 1, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 162, 163,
&end
#
# 12 LYS QB 12 LYS H 3.00 (# 1202:1 Preassigned 2.54, 3.04 A)
&rst
ixpk= 1202, nxpk= 1, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 174, 175,
&end
#
# 12 LYS QD 12 LYS H 4.00 (# 1205:1 Unique 4.45, 4.51 A)
&rst
ixpk= 1205, nxpk= 1, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 180, 181,
&end
#
# 12 LYS QG 12 LYS H 3.00 (# 1206:1 Preassigned 2.20, 2.48 A)
&rst
ixpk= 1206, nxpk= 1, iat= -1, 170, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 177, 178,
&end
#
# 15 PHE HB2 91 LEU H 5.00 (# 1229:1 Preassigned 3.87, 3.87 A)
&rst
ixpk= 1229, nxpk= 1, iat= 228,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 PHE HD2 91 LEU H 5.00 (# 1236:1 Preassigned 4.62, 4.62 A)
&rst
ixpk= 1236, nxpk= 1, iat= 240,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 87 TYR HA 91 LEU H 4.00 (# 1239:1 Unique 4.32, 4.32 A)
# BIN 4.5
&rst
ixpk= 1239, nxpk= 1, iat=1288,1345, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80, &end
#
# 92 LYS HA 91 LEU H 4.00 (# 1240:1 Unique 4.83, 4.83 A)
# BIN SD
&rst
ixpk= 1240, nxpk= 1, iat=1366,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30, &end
#
# 90 GLU HA 91 LEU H 4.00 (# 1244:1 Preassigned 3.44, 3.44 A)
&rst
ixpk= 1244, nxpk= 1, iat=1332,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU HA 91 LEU H 3.00 (# 1245:1 Preassigned 2.94, 2.94 A)
&rst
ixpk= 1245, nxpk= 1, iat=1347,1345, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA2 91 LEU H 4.00 (# 1247:1 Preassigned 4.40, 4.40 A)
# BIN 4.2
&rst
ixpk= 1247, nxpk= 1, iat=1325,1345, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.50, &end
#
# 90 GLU HB+ 91 LEU H 5.00 (# 1248:1 Preassigned 4.17, 4.40 A)
# CHANGED TO HB3
&rst
ixpk= 1248, nxpk= 1, iat= 1335,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 90 GLU HB- 91 LEU H 4.00 (# 1251:1 Preassigned 4.17, 4.40 A)
# CHANGED TO HB2
&rst
ixpk= 1251, nxpk= 1, iat= 1334,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 91 LEU QB 91 LEU H 3.00 (# 1253:1 Preassigned 1.75, 2.23 A)
&rst
ixpk= 1253, nxpk= 1, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1349,1350,
&end
#
# 88 VAL HB 91 LEU H 5.00 (# 1255:1 Preassigned 4.28, 4.28 A)
&rst
ixpk= 1255, nxpk= 1, iat=1311,1345, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU HG 91 LEU H 4.00 (# 1256:1 Preassigned 3.53, 3.53 A)
&rst
ixpk= 1256, nxpk= 1, iat=1352,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 91 LEU HG 91 LEU H 3.00 (# 1257:1 Preassigned 3.53, 3.53 A)
# BIN SD 3.0 to 4.0
&rst
ixpk= 1257, nxpk= 1, iat=1352,1345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30, &end
#
# 91 LEU QD2 91 LEU H 4.00 (# 1261:1 Unique 3.79, 4.49 A)
&rst
ixpk= 1261, nxpk= 1, iat= -1,1345, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1358,1359,1360,
&end
#
# 71 GLY H 68 GLU H 5.00 (# 1267:1 Preassigned 3.92, 3.92 A)
&rst
ixpk= 1267, nxpk= 1, iat=1059,1016, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 67 MET HA 68 GLU H 4.00 (# 1277:1 Preassigned 2.32, 2.32 A)
&rst
ixpk= 1277, nxpk= 1, iat=1001,1016, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 68 GLU HG- 68 GLU H 4.00 (# 1284:1 Preassigned 3.19, 3.80 A)
# CHANGED TO HG2
&rst
ixpk= 1284, nxpk= 1, iat= 1023,1016, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 17 TRP HZ2 92 LYS H 4.00 (# 1292:1 Preassigned 3.99, 3.99 A)
# BIN 4.0 to 4.3 Questionable ring assignments
&rst
ixpk= 1292, nxpk= 1, iat= 271,1364, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.50, &end
#
# 92 LYS HA 92 LYS H 3.00 (# 1293:1 Preassigned 3.01, 3.01 A)
&rst
ixpk= 1293, nxpk= 1, iat=1366,1364, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 91 LEU HA 92 LYS H 3.00 (# 1296:1 Preassigned 1.98, 1.98 A)
&rst
ixpk= 1296, nxpk= 1, iat=1347,1364, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 92 LYS HB+ 92 LYS H 3.00 (# 1299:1 Preassigned 3.24, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 1299, nxpk= 1, iat= 1369,1364, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 0 AMB 1-1:1300 0 AMB 1-2:1300 3.00 (# 1300:1 Double Ambig)
#&rst
# ixpk= 1300, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
#igr1=1110,1111,1349,1350,
#igr2=1119,1364,
#&end
#
# 91 LEU QD1 92 LYS H 5.00 (# 1302:1 Preassigned 2.30, 3.36 A)
&rst
ixpk= 1302, nxpk= 1, iat= -1,1364, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD1 92 LYS H 4.00 (# 1303:1 Preassigned 2.30, 3.36 A)
&rst
ixpk= 1303, nxpk= 1, iat= -1,1364, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 92 LYS H 5.00 (# 1304:1 Unique 4.65, 4.88 A)
&rst
ixpk= 1304, nxpk= 1, iat= -1,1364, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 0 AMB 1-1:1306 0 AMB 1-2:1306 4.00 (# 1306:1 Double Ambig)
&rst
ixpk= 1306, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 929,1059,
igr2=1119,1016,
&end
#
# 76 GLU QB 76 GLU H 3.00 (# 1313:1 Preassigned 3.21, 3.29 A)
&rst
ixpk= 1313, nxpk= 1, iat= -1,1119, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1123,1124,
&end
#
# 92 LYS HB- 92 LYS H 3.00 (# 1315:1 Preassigned 3.24, 3.60 A)
# CHANGED TO HB2
# BIN to 3.3
&rst
ixpk= 1315, nxpk= 1, iat= 1368,1364, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 91 LEU HG 92 LYS H 5.00 (# 1316:1 Preassigned 2.62, 2.62 A)
&rst
ixpk= 1316, nxpk= 1, iat=1352,1364, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU HG 92 LYS H 3.00 (# 1317:1 Preassigned 2.62, 2.62 A)
&rst
ixpk= 1317, nxpk= 1, iat=1352,1364, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 75 ILE HG1- 76 GLU H 3.00 (# 1318:1 Preassigned 3.68, 4.24 A)
# CHANGE TO HG13
# BIN to 4
&rst
ixpk= 1318, nxpk= 1, iat= 1110,1119, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 76 GLU HA 76 GLU H 4.00 (# 1321:1 Preassigned 2.81, 2.81 A)
&rst
ixpk= 1321, nxpk= 1, iat=1121,1119, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 75 ILE HA 76 GLU H 3.00 (# 1322:1 Preassigned 2.21, 2.21 A)
&rst
ixpk= 1322, nxpk= 1, iat=1102,1119, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 26 HIS HA 26 HIS H 3.00 (# 1381:1 Preassigned 2.92, 2.92 A)
&rst
ixpk= 1381, nxpk= 1, iat= 398, 396, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 25 GLY HA2 26 HIS H 4.00 (# 1382:1 Preassigned 3.42, 3.42 A)
&rst
ixpk= 1382, nxpk= 1, iat= 391, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 25 GLY HA3 26 HIS H 4.00 (# 1383:1 Preassigned 3.59, 3.59 A)
&rst
ixpk= 1383, nxpk= 1, iat= 392, 396, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 26 HIS HB- 26 HIS H 4.00 (# 1387:1 Preassigned 2.81, 3.35 A)
&rst
ixpk= 1387, nxpk= 1, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 400, 401,
&end
#
# 26 HIS HB- 26 HIS H 4.00 (# 1388:1 Preassigned 2.81, 3.35 A)
&rst
ixpk= 1388, nxpk= 1, iat= -1, 396, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 400, 401,
&end
#
# 31 MET HB+ 31 MET H 4.00 (# 1389:1 Preassigned 3.45, 3.74 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 1389, nxpk= 1, iat= 475, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 74 PHE HD1 75 ILE H 4.00 (# 1393:1 Preassigned 3.42, 3.42 A)
&rst
ixpk= 1393, nxpk= 1, iat=1088,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 76 GLU HA 31 MET H 4.00 (# 1395:1 Preassigned 3.79, 3.79 A)
&rst
ixpk= 1395, nxpk= 1, iat=1121, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 30 VAL HA 31 MET H 3.00 (# 1396:1 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1396, nxpk= 1, iat= 457, 471, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:1398 0 AMB 1-2:1398 3.00 (# 1398:1 Double Ambig)
&rst
ixpk= 1398, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1=1102, 473,
igr2=1100, 471,
&end
#
# 31 MET HG+ 31 MET H 3.00 (# 1399:1 Preassigned 2.27, 2.85 A)
# CHANGED TO MET HG2
&rst
ixpk= 1399, nxpk= 1, iat= 478, 471, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 30 VAL QG1 31 MET H 4.00 (# 1401:1 Preassigned 3.86, 4.51 A)
&rst
ixpk= 1401, nxpk= 1, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 75 ILE QG2 31 MET H 3.00 (# 1402:1 Unique 3.04, 3.87 A)
# BIN METHYL 3.6 to 4.0
&rst
ixpk= 1402, nxpk= 1, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr1=1106,1107,1108,
&end
#
# 74 PHE HE1 31 MET H 3.00 (# 1409:1 Preassigned 3.11, 3.11 A)
# BIN add 0.3
&rst
ixpk= 1409, nxpk= 1, iat=1090, 471, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.60, &end
#
# 32 GLU HA 75 ILE H 4.00 (# 1410:1 Preassigned 3.36, 3.36 A)
&rst
ixpk= 1410, nxpk= 1, iat= 490,1100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 74 PHE HA 75 ILE H 3.00 (# 1412:1 Preassigned 2.05, 2.05 A)
&rst
ixpk= 1412, nxpk= 1, iat=1082,1100, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 21 PRO HA 31 MET H 5.00 (# 1413:1 Preassigned 4.77, 4.77 A)
&rst
ixpk= 1413, nxpk= 1, iat= 348, 471, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 58 ALA HA 59 MET H 3.00 (# 1414:1 Unique 1.75, 1.75 A)
&rst
ixpk= 1414, nxpk= 1, iat= 866, 874, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 59 MET QG 59 MET H 4.00 (# 1417:1 Preassigned 3.44, 3.86 A)
&rst
ixpk= 1417, nxpk= 1, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 881, 882,
&end
#
# 31 MET HG- 31 MET H 3.00 (# 1418:1 Unique 2.27, 2.85 A)
# CHANGED TO MET HG3
# BIN to 4
&rst
ixpk= 1418, nxpk= 1, iat= 479, 471, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 44 PRO HB- 89 GLY H 3.00 (# 1419:1 Preassigned 3.07, 3.84 A)
# CHANGED TO HB2
&rst
ixpk= 1419, nxpk= 1, iat= 677,1323, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 0 AMB 1-1:1420 0 AMB 1-2:1420 3.00 (# 1420:1 Double Ambig)
&rst
ixpk= 1420, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 674, 675, 495, 496,
igr2=1323,1080,
&end
#
# 77 MET HB- 59 MET H 4.00 (# 1421:1 Preassigned 3.07, 3.87 A)
# CHANGED TO HB2
&rst
ixpk= 1421, nxpk= 1, iat= 1138, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 77 MET HB- 59 MET H 4.00 (# 1422:1 Preassigned 3.07, 3.87 A)
# CHANGED TO HB2
&rst
ixpk= 1422, nxpk= 1, iat= 1138, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 75 ILE HG1+ 75 ILE H 3.00 (# 1423:1 Preassigned 3.10, 3.47 A)
# CHANGE TO HG13
&rst
ixpk= 1423, nxpk= 1, iat= 1111,1100, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,
&end
#
# 58 ALA QB 59 MET H 3.00 (# 1425:1 Preassigned 2.86, 3.53 A)
&rst
ixpk= 1425, nxpk= 1, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 868, 869, 870,
&end
#
# 75 ILE HB 75 ILE H 3.00 (# 1426:1 Preassigned 2.36, 2.36 A)
&rst
ixpk= 1426, nxpk= 1, iat=1104,1100, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 1-1:1430 0 AMB 1-2:1430 3.00 (# 1430:1 Double Ambig)
&rst
ixpk= 1430, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1=1110,1111,1181,1182,1183,
igr2=1100, 874,
&end
#
# 79 LEU QD2 59 MET H 3.00 (# 1431:1 Preassigned 3.49, 4.03 A)
# BIN METHYL 3.6 to 4.0
# REMOVE, MIS ASSIGNED NOT SEEN IN N15 NOE
#&rst
# ixpk= 1431, nxpk= 1, iat= -1, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
#igr1=1181,1182,1183,
#&end
#
# 45 VAL HA 89 GLY H 4.00 (# 1433:1 Preassigned 3.43, 3.43 A)
&rst
ixpk= 1433, nxpk= 1, iat= 686,1323, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 89 GLY HA3 89 GLY H 3.00 (# 1434:1 Preassigned 3.01, 3.01 A)
&rst
ixpk= 1434, nxpk= 1, iat=1326,1323, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA2 89 GLY H 3.00 (# 1436:1 Preassigned 2.50, 2.50 A)
&rst
ixpk= 1436, nxpk= 1, iat=1325,1323, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 44 PRO HD2 89 GLY H 5.00 (# 1437:1 Unique 4.19, 4.19 A)
&rst
ixpk= 1437, nxpk= 1, iat= 671,1323, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 74 PHE QB 74 PHE H 3.00 (# 1439:1 Preassigned 2.13, 2.39 A)
&rst
ixpk= 1439, nxpk= 1, iat= -1,1080, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1084,1085,
&end
#
# 32 GLU QB 0 AMB 1-2:1440 5.00 (# 1440:1 Single Ambig)
&rst
ixpk= 1440, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,
igr1= 492, 493,
igr2=1100,1080,
&end
#
# 44 PRO HG+ 89 GLY H 3.00 (# 1442:1 Preassigned 2.52, 3.31 A)
# CHANGED TO HG3
# BIN 3.5
&rst
ixpk= 1442, nxpk= 1, iat= 675,1323, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 78 GLN HB- 59 MET H 4.00 (# 1443:1 Preassigned 4.44, 4.95 A)
# BIN TO 5
# CHANGED TO HB2
&rst
ixpk= 1443, nxpk= 1, iat= 1155, 874, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 97 GLN HE21 99 GLY H 4.00 (# 1460:1 Unique 3.41, 3.41 A)
&rst
ixpk= 1460, nxpk= 1, iat=1476,1503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 98 LYS HA 99 GLY H 3.00 (# 1463:1 Preassigned 3.26, 3.26 A)
# BIN 3.3
&rst
ixpk= 1463, nxpk= 1, iat=1483,1503, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.60, &end
#
# 99 GLY HA2 99 GLY H 3.00 (# 1465:1 Preassigned 2.23, 2.23 A)
&rst
ixpk= 1465, nxpk= 1, iat=1505,1503, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 99 GLY HA3 99 GLY H 4.00 (# 1466:1 Preassigned 2.84, 2.84 A)
&rst
ixpk= 1466, nxpk= 1, iat=1506,1503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 99 GLY HA3 99 GLY H 4.00 (# 1467:1 Preassigned 2.84, 2.84 A)
&rst
ixpk= 1467, nxpk= 1, iat=1506,1503, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 98 LYS QB 99 GLY H 3.00 (# 1471:1 Preassigned 2.78, 3.43 A)
&rst
ixpk= 1471, nxpk= 1, iat= -1,1503, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1485,1486,
&end
#
# 98 LYS HG- 99 GLY H 5.00 (# 1474:1 Unique 4.25, 4.79 A)
# CHANGED TO HG3
&rst
ixpk= 1474, nxpk= 1, iat= 1489,1503, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 35 PHE HZ 11 ASP H 3.00 (# 1498:1 Preassigned 2.32, 2.32 A)
&rst
ixpk= 1498, nxpk= 1, iat= 541, 158, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 11 ASP HB+ 11 ASP H 3.00 (# 1503:1 Preassigned 2.59, 2.64 A)
&rst
ixpk= 1503, nxpk= 1, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 11 ASP HB- 11 ASP H 3.00 (# 1505:1 Preassigned 2.59, 2.64 A)
&rst
ixpk= 1505, nxpk= 1, iat= -1, 158, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 10 CYS HB+ 11 ASP H 4.00 (# 1506:1 Preassigned 2.98, 3.46 A)
# CHANGED TO HB3
&rst
ixpk= 1506, nxpk= 1, iat= 153, 158, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB- 11 ASP H 4.00 (# 1507:1 Preassigned 2.98, 3.46 A)
# CHANGED TO HB2
&rst
ixpk= 1507, nxpk= 1, iat= 152, 158, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HA 11 ASP H 3.00 (# 1510:1 Preassigned 2.09, 2.09 A)
&rst
ixpk= 1510, nxpk= 1, iat= 150, 158, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 88 VAL HA 45 VAL H 4.00 (# 1512:1 Preassigned 4.24, 4.24 A)
# BIN
&rst
ixpk= 1512, nxpk= 1, iat=1309, 684, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 44 PRO HB+ 45 VAL H 4.00 (# 1514:1 Preassigned 4.40, 4.57 A)
# CHANGED TO HB3
&rst
ixpk= 1514, nxpk= 1, iat= 678, 684, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 45 VAL HA 45 VAL H 4.00 (# 1521:1 Preassigned 2.75, 2.75 A)
&rst
ixpk= 1521, nxpk= 1, iat= 686, 684, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 45 VAL HB 45 VAL H 4.00 (# 1525:1 Preassigned 2.30, 2.30 A)
&rst
ixpk= 1525, nxpk= 1, iat= 688, 684, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 45 VAL QG1 45 VAL H 3.00 (# 1526:1 Preassigned 4.04, 4.12 A)
&rst
ixpk= 1526, nxpk= 1, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 690, 691, 692,
&end
#
# 45 VAL QG2 45 VAL H 4.00 (# 1527:1 Preassigned 1.72, 2.56 A)
&rst
ixpk= 1527, nxpk= 1, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 694, 695, 696,
&end
#
# 43 ILE QG2 45 VAL H 4.00 (# 1528:1 Preassigned 3.46, 4.50 A)
&rst
ixpk= 1528, nxpk= 1, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 657, 658, 659,
&end
#
# 52 ALA HA 52 ALA H 3.00 (# 1533:1 Preassigned 2.95, 2.95 A)
&rst
ixpk= 1533, nxpk= 1, iat= 786, 784, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 50 HIS HA 52 ALA H 4.00 (# 1536:1 Preassigned 4.11, 4.11 A)
&rst
ixpk= 1536, nxpk= 1, iat= 762, 784, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 51 GLY HA+ 52 ALA H 4.00 (# 1537:1 Preassigned 3.46, 3.58 A)
&rst
ixpk= 1537, nxpk= 1, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 779, 780,
&end
#
# 53 PRO HD- 52 ALA H 4.00 (# 1539:1 Unique 4.20, 4.54 A)
&rst
ixpk= 1539, nxpk= 1, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 795, 796,
&end
#
# 43 ILE HB 45 VAL H 4.00 (# 1540:1 Unique 4.37, 4.37 A)
&rst
ixpk= 1540, nxpk= 1, iat= 655, 684, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 52 ALA QB 52 ALA H 3.00 (# 1541:1 Preassigned 2.80, 3.14 A)
&rst
ixpk= 1541, nxpk= 1, iat= -1, 784, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 788, 789, 790,
&end
#
# 95 TRP HB+ 96 PHE H 5.00 (# 1548:1 Preassigned 4.40, 4.47 A)
# CHANGED TO HB2
&rst
ixpk= 1548, nxpk= 1, iat= 1424,1444, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 96 PHE HB+ 96 PHE H 3.00 (# 1557:1 Preassigned 3.16, 3.44 A)
&rst
ixpk= 1557, nxpk= 1, iat= -1,1444, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1448,1449,
&end
#
# 96 PHE HB- 96 PHE H 3.00 (# 1559:1 Preassigned 3.16, 3.44 A)
&rst
ixpk= 1559, nxpk= 1, iat= -1,1444, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1448,1449,
&end
#
# 36 SER HA 36 SER H 4.00 (# 1567:1 Preassigned 2.90, 2.90 A)
&rst
ixpk= 1567, nxpk= 1, iat= 551, 549, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HA 36 SER H 5.00 (# 1570:1 Preassigned 3.58, 3.58 A)
&rst
ixpk= 1570, nxpk= 1, iat= 226, 549, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 35 PHE HA 36 SER H 3.00 (# 1571:1 Preassigned 2.24, 2.24 A)
&rst
ixpk= 1571, nxpk= 1, iat= 531, 549, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 36 SER HB+ 36 SER H 5.00 (# 1573:1 Preassigned 2.41, 2.51 A)
&rst
ixpk= 1573, nxpk= 1, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 553, 554,
&end
#
# 36 SER HB- 36 SER H 4.00 (# 1578:1 Preassigned 2.41, 2.51 A)
&rst
ixpk= 1578, nxpk= 1, iat= -1, 549, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 553, 554,
&end
#
# 35 PHE HD1 36 SER H 5.00 (# 1588:1 Preassigned 4.19, 4.19 A)
&rst
ixpk= 1588, nxpk= 1, iat= 537, 549, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 64 ASN HA 64 ASN HD21 5.00 (# 1630:1 Unique 4.67, 4.67 A)
&rst
ixpk= 1630, nxpk= 1, iat= 959, 966, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 64 ASN HA 64 ASN HD21 5.00 (# 1631:1 Unique 4.67, 4.67 A)
&rst
ixpk= 1631, nxpk= 1, iat= 959, 966, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 97 GLN HA 97 GLN HE22 4.00 (# 1632:1 Preassigned 4.07, 4.07 A)
# BIN 4.3
&rst
ixpk= 1632, nxpk= 1, iat=1466,1477, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60, &end
#
# 81 PRO HA 97 GLN HE22 4.00 (# 1633:1 Preassigned 4.15, 4.15 A)
&rst
ixpk= 1633, nxpk= 1, iat=1211,1477, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN QG 97 GLN HE22 3.00 (# 1635:1 Preassigned 2.19, 2.67 A)
&rst
ixpk= 1635, nxpk= 1, iat= -1,1477, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1471,1472,
&end
#
# 97 GLN HB- 97 GLN HE22 4.00 (# 1639:1 Preassigned 4.49, 4.54 A)
# CHANGED TO HB3
&rst
ixpk= 1639, nxpk= 1, iat= 1469,1477, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 97 GLN HE22 5.00 (# 1647:1 Unique 4.39, 4.80 A)
# CHANGED TO HB2
&rst
ixpk= 1647, nxpk= 1, iat= 1172,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU HB+ 97 GLN HE22 5.00 (# 1648:1 Unique 4.39, 4.80 A)
# CHANGED TO HB2
&rst
ixpk= 1648, nxpk= 1, iat= 1172,1477, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 17 TRP HB+ 17 TRP HD1 3.00 (# 1672:1 Preassigned 2.55, 3.09 A)
# CHANGED TO HB3
&rst
ixpk= 1672, nxpk= 1, iat= 263, 266, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 17 TRP HB- 17 TRP HD1 3.00 (# 1673:1 Preassigned 2.55, 3.09 A)
# CHANGED TO HB2
&rst
ixpk= 1673, nxpk= 1, iat= 262, 266, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 16 THR HA 17 TRP HD1 5.00 (# 1675:1 Preassigned 4.73, 4.73 A)
&rst
ixpk= 1675, nxpk= 1, iat= 246, 266, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU HG 17 TRP HD1 4.00 (# 1684:1 Preassigned 4.22, 4.22 A)
&rst
ixpk= 1684, nxpk= 1, iat=1352, 266, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 20 ALA QB 17 TRP HD1 5.00 (# 1685:1 Unique 3.72, 4.35 A)
&rst
ixpk= 1685, nxpk= 1, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 332, 333, 334,
&end
#
# 91 LEU QD1 17 TRP HD1 4.00 (# 1686:1 Preassigned 2.71, 3.60 A)
&rst
ixpk= 1686, nxpk= 1, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 17 TRP HD1 5.00 (# 1687:1 Preassigned 3.61, 4.64 A)
&rst
ixpk= 1687, nxpk= 1, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1358,1359,1360,
&end
#
# 17 TRP HA 17 TRP HE3 4.00 (# 1695:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 1695, nxpk= 1, iat= 260, 277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 78 GLN HG3 78 GLN HE21 3.00 (# 1700:1 Preassigned 3.46, 3.46 A)
# BIN 3 to 3.5
&rst
ixpk= 1700, nxpk= 1, iat=1159,1163, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 1-1:1702 0 AMB 1-2:1702 4.00 (# 1702:1 Double Ambig)
&rst
ixpk= 1702, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.87, r4= 6.37,
igr1= 345, 346, 431, 432, 433,
igr2=1437,1163,
&end
#
# 17 TRP HZ3 17 TRP HE3 4.00 (# 1710:1 Preassigned 2.69, 2.69 A)
&rst
ixpk= 1710, nxpk= 1, iat= 275, 277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HH2 17 TRP HE3 4.00 (# 1711:1 Preassigned 4.14, 4.14 A)
&rst
ixpk= 1711, nxpk= 1, iat= 273, 277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HA 62 THR H 4.00 (# 1712:1 Preassigned 3.87, 3.87 A)
&rst
ixpk= 1712, nxpk= 1, iat=1136, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 45 VAL HA 45 VAL QG1 4.00 (# 1713:1 Preassigned 2.54, 2.94 A)
&rst
ixpk= 1713, nxpk= 1, iat= 686, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr2= 690, 691, 692,
&end
#
# 17 TRP HA 17 TRP HE3 4.00 (# 1714:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 1714, nxpk= 1, iat= 260, 277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 62 THR HB 62 THR H 4.00 (# 1716:1 Preassigned 3.93, 3.93 A)
&rst
ixpk= 1716, nxpk= 1, iat= 933, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 38 THR HB 35 PHE HZ 4.00 (# 1717:1 Unique 4.84, 4.84 A)
# BIN 5
&rst
ixpk= 1717, nxpk= 1, iat= 571, 541, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30, &end
#
# 20 ALA HA 17 TRP HE3 4.00 (# 1718:1 Preassigned 2.35, 2.35 A)
&rst
ixpk= 1718, nxpk= 1, iat= 330, 277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 17 TRP HB+ 17 TRP HE3 4.00 (# 1719:1 Preassigned 2.73, 3.46 A)
# CHANGED TO HB3
&rst
ixpk= 1719, nxpk= 1, iat= 263, 277, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 76 GLU QB 62 THR H 4.00 (# 1720:1 Preassigned 3.63, 4.38 A)
&rst
ixpk= 1720, nxpk= 1, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1123,1124,
&end
#
# 61 ILE HB 62 THR H 3.00 (# 1722:1 Preassigned 3.24, 3.24 A)
&rst
ixpk= 1722, nxpk= 1, iat= 914, 929, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 62 THR HG2 62 THR H 3.00 (# 1723:1 Preassigned 2.71, 3.63 A)
&rst
ixpk= 1723, nxpk= 1, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 935, 936, 937,
&end
#
# 33 VAL QG1 17 TRP HE3 3.00 (# 1726:1 Preassigned 2.72, 3.11 A)
&rst
ixpk= 1726, nxpk= 1, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 509, 510, 511,
&end
#
# 95 TRP HH2 0 AMB 1-2:1734 3.00 (# 1734:1 Single Ambig)
&rst
ixpk= 1734, nxpk= 1, iat=1435, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2=1433,1437,
&end
#
# 62 THR HB 62 THR H 4.00 (# 1738:1 Preassigned 3.93, 3.93 A)
&rst
ixpk= 1738, nxpk= 1, iat= 933, 929, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 60 LEU HA 62 THR H 3.00 (# 1739:1 Preassigned 3.25, 3.25 A)
# BIN 3.3
&rst
ixpk= 1739, nxpk= 1, iat= 893, 929, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.60, &end
#
# 23 ASP QB 95 TRP HZ2 3.00 (# 1740:1 Preassigned 3.39, 4.22 A)
&rst
ixpk= 1740, nxpk= 1, iat= -1,1433, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 370, 371,
&end
#
# 21 PRO HD- 17 TRP HE3 5.00 (# 1743:1 Preassigned 3.61, 4.39 A)
# CHANGED TO HD3
&rst
ixpk= 1743, nxpk= 1, iat= 340, 277, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 61 ILE QG2 62 THR H 4.00 (# 1745:1 Preassigned 4.57, 4.96 A)
&rst
ixpk= 1745, nxpk= 1, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 916, 917, 918,
&end
#
# 20 ALA QB 17 TRP HE3 4.00 (# 1746:1 Unique 4.00, 4.53 A)
&rst
ixpk= 1746, nxpk= 1, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 332, 333, 334,
&end
#
# 29 VAL QG2 95 TRP HZ2 3.00 (# 1747:1 Preassigned 2.53, 3.26 A)
&rst
ixpk= 1747, nxpk= 1, iat= -1,1433, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 449, 450, 451,
&end
#
# 17 TRP HZ3 17 TRP HE3 4.00 (# 1754:1 Preassigned 2.69, 2.69 A)
&rst
ixpk= 1754, nxpk= 1, iat= 275, 277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 10 CYS HA 35 PHE HZ 4.00 (# 1756:1 Preassigned 3.25, 3.25 A)
&rst
ixpk= 1756, nxpk= 1, iat= 150, 541, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 37 GLY HA- 35 PHE HZ 3.00 (# 1759:1 Preassigned 2.70, 3.49 A)
# CHANGED TO HA3
&rst
ixpk= 1759, nxpk= 1, iat= 563, 541, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 11 ASP HB+ 35 PHE HZ 3.00 (# 1760:1 Preassigned 3.08, 3.27 A)
&rst
ixpk= 1760, nxpk= 1, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 11 ASP HB- 35 PHE HZ 3.00 (# 1762:1 Preassigned 3.08, 3.27 A)
&rst
ixpk= 1762, nxpk= 1, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 10 CYS HB+ 35 PHE HZ 4.00 (# 1763:1 Preassigned 3.75, 4.53 A)
# CHANGED TO HB3
&rst
ixpk= 1763, nxpk= 1, iat= 153, 541, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB- 35 PHE HZ 4.00 (# 1764:1 Preassigned 3.75, 4.53 A)
# CHANGED TO HB2
&rst
ixpk= 1764, nxpk= 1, iat= 152, 541, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 88 VAL QG2 45 VAL QG1 4.00 (# 1768:1 Preassigned 2.77, 4.52 A)
&rst
ixpk= 1768, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27,
igr1=1317,1318,1319,
igr2= 690, 691, 692,
&end
#
# 29 VAL QG1 95 TRP HZ2 4.00 (# 1769:1 Preassigned 3.95, 4.56 A)
&rst
ixpk= 1769, nxpk= 1, iat= -1,1433, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 445, 446, 447,
&end
#
# 95 TRP HE3 95 TRP HZ3 3.00 (# 1773:1 Preassigned 2.34, 2.34 A)
&rst
ixpk= 1773, nxpk= 1, iat=1439,1437, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 11 ASP HB+ 35 PHE HZ 3.00 (# 1776:1 Preassigned 3.08, 3.27 A)
&rst
ixpk= 1776, nxpk= 1, iat= -1, 541, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 0 AMB 1-1:1777 0 AMB 1-2:1777 3.00 (# 1777:1 Double Ambig)
# CHANGE TO K14 HB2 to F35 HZ
&rst
ixpk= 1777, nxpk= 1, iat= 206, 541, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 74 PHE HA 74 PHE HD1 5.00 (# 1862:1 Preassigned 2.34, 2.34 A)
&rst
ixpk= 1862, nxpk= 1, iat=1082,1088, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 74 PHE QB 74 PHE HD2 3.00 (# 1864:1 Preassigned 2.25, 2.92 A)
&rst
ixpk= 1864, nxpk= 1, iat= -1,1096, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1084,1085,
&end
#
# 32 GLU HG- 74 PHE HD1 3.00 (# 1865:1 Unique 2.99, 3.62 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 1865, nxpk= 1, iat= 496,1088, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 62 THR HG2 74 PHE HD2 3.00 (# 1867:1 Preassigned 3.47, 4.43 A)
&rst
ixpk= 1867, nxpk= 1, iat= -1,1096, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 935, 936, 937,
&end
#
# 14 LYS H 15 PHE HD2 4.00 (# 1883:1 Preassigned 3.59, 3.59 A)
&rst
ixpk= 1883, nxpk= 1, iat= 202, 240, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HE2 15 PHE HD2 3.00 (# 1884:1 Unique 2.24, 2.24 A)
&rst
ixpk= 1884, nxpk= 1, iat= 238, 240, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 15 PHE HZ 0 AMB 1-2:1885 4.00 (# 1885:1 Single Ambig)
&rst
ixpk= 1885, nxpk= 1, iat= 236, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2= 240, 232,
&end
#
# 15 PHE HA 15 PHE HD1 3.00 (# 1886:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 1886, nxpk= 1, iat= 226, 232, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 33 VAL HA 15 PHE HD1 4.00 (# 1887:1 Preassigned 4.39, 4.39 A)
# BIN to 5
&rst
ixpk= 1887, nxpk= 1, iat= 505, 232, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 35 PHE HA 15 PHE HD1 4.00 (# 1888:1 Preassigned 3.57, 3.57 A)
&rst
ixpk= 1888, nxpk= 1, iat= 531, 232, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 12 LYS HA 15 PHE HD2 3.00 (# 1893:1 Preassigned 2.39, 2.39 A)
&rst
ixpk= 1893, nxpk= 1, iat= 172, 240, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 89 GLY HA2 15 PHE HD2 4.00 (# 1896:1 Unique 4.42, 4.42 A)
&rst
ixpk= 1896, nxpk= 1, iat=1325, 240, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 1-1:1898 15 PHE HD2 4.00 (# 1898:1 Single Ambig)
&rst
ixpk= 1898, nxpk= 1, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 671, 672,
&end
#
# 15 PHE HB2 15 PHE HD2 3.00 (# 1899:1 Preassigned 2.42, 2.42 A)
&rst
ixpk= 1899, nxpk= 1, iat= 228, 240, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 35 PHE HB+ 15 PHE HD1 4.00 (# 1901:1 Preassigned 3.15, 3.93 A)
# CHANGED TO F35 HB2
&rst
ixpk= 1901, nxpk= 1, iat= 533, 232, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 15 PHE HB3 15 PHE HD1 3.00 (# 1902:1 Preassigned 2.36, 2.36 A)
&rst
ixpk= 1902, nxpk= 1, iat= 229, 232, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 35 PHE HB- 15 PHE HD1 5.00 (# 1905:1 Preassigned 3.15, 3.93 A)
# CHANGED TO F35 HB3
&rst
ixpk= 1905, nxpk= 1, iat= 534, 232, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 33 VAL HB 15 PHE HD1 3.00 (# 1907:1 Preassigned 2.19, 2.19 A)
&rst
ixpk= 1907, nxpk= 1, iat= 507, 232, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 44 PRO HG+ 15 PHE HD2 4.00 (# 1909:1 Preassigned 3.87, 3.97 A)
# CHANGED TO HG3
&rst
ixpk= 1909, nxpk= 1, iat= 675, 240, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 91 LEU QB 15 PHE HD2 5.00 (# 1913:1 Preassigned 4.09, 4.45 A)
&rst
ixpk= 1913, nxpk= 1, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1349,1350,
&end
#
# 33 VAL QG2 15 PHE HD1 3.00 (# 1916:1 Preassigned 2.90, 3.59 A)
&rst
ixpk= 1916, nxpk= 1, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 513, 514, 515,
&end
#
# 33 VAL QG1 15 PHE HD1 4.00 (# 1917:1 Preassigned 3.71, 4.34 A)
&rst
ixpk= 1917, nxpk= 1, iat= -1, 232, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 91 LEU QB 15 PHE HD2 4.00 (# 1922:1 Preassigned 4.09, 4.45 A)
&rst
ixpk= 1922, nxpk= 1, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1349,1350,
&end
#
# 27 ASP HA 97 GLN HE21 5.00 (# 1924:1 Preassigned 3.61, 3.61 A)
&rst
ixpk= 1924, nxpk= 1, iat= 415,1476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 98 LYS HA 97 GLN HE21 4.00 (# 1933:1 Preassigned 3.37, 3.37 A)
&rst
ixpk= 1933, nxpk= 1, iat=1483,1476, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HA 97 GLN HE21 4.00 (# 1939:1 Preassigned 3.81, 3.81 A)
&rst
ixpk= 1939, nxpk= 1, iat=1466,1476, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN QG 97 GLN HE21 4.00 (# 1943:1 Preassigned 3.37, 3.64 A)
&rst
ixpk= 1943, nxpk= 1, iat= -1,1476, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1471,1472,
&end
#
# 76 GLU QB 74 PHE HE2 4.00 (# 1945:1 Preassigned 3.17, 3.86 A)
&rst
ixpk= 1945, nxpk= 1, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1123,1124,
&end
#
# 97 GLN HB- 97 GLN HE21 5.00 (# 1946:1 Preassigned 4.77, 4.98 A)
# CHANGED TO HB3
&rst
ixpk= 1946, nxpk= 1, iat= 1469,1476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 97 GLN HB- 97 GLN HE21 5.00 (# 1947:1 Preassigned 4.77, 4.98 A)
# CHANGED TO HB3
&rst
ixpk= 1947, nxpk= 1, iat= 1469,1476, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU HB+ 97 GLN HE21 4.00 (# 1948:1 Unique 4.30, 4.94 A)
# CHANGED TO HB2
&rst
ixpk= 1948, nxpk= 1, iat= 1172,1476, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 32 GLU HA 74 PHE HE1 5.00 (# 1953:1 Unique 4.22, 4.22 A)
&rst
ixpk= 1953, nxpk= 1, iat= 490,1090, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 32 GLU HA 74 PHE HE1 4.00 (# 1954:1 Unique 4.22, 4.22 A)
# BIN 4 to 4.3
&rst
ixpk= 1954, nxpk= 1, iat= 490,1090, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.50, &end
#
# 74 PHE HA 74 PHE HE1 3.00 (# 1956:1 Preassigned 3.35, 3.35 A)
# BIN 4
&rst
ixpk= 1956, nxpk= 1, iat=1082,1090, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 75 ILE HA 74 PHE HE2 4.00 (# 1957:1 Preassigned 4.65, 4.65 A)
&rst
ixpk= 1957, nxpk= 1, iat=1102,1094, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.70, &end
#
# 37 GLY H 35 PHE HD2 5.00 (# 1958:1 Preassigned 2.79, 2.79 A)
&rst
ixpk= 1958, nxpk= 1, iat= 560, 545, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 74 PHE QB 0 AMB 1-2:1962 3.00 (# 1962:1 Single Ambig)
# BIN SD
&rst
ixpk= 1962, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.78, r4= 5.28,
igr1=1084,1085,
igr2=1094,1090,
&end
#
# 32 GLU QB 74 PHE HE1 3.00 (# 1964:1 Unique 3.17, 3.92 A)
&rst
ixpk= 1964, nxpk= 1, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 492, 493,
&end
#
# 62 THR HG2 74 PHE HE2 3.00 (# 1967:1 Unique 3.51, 4.40 A)
&rst
ixpk= 1967, nxpk= 1, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 935, 936, 937,
&end
#
# 30 VAL QG1 74 PHE HE1 4.00 (# 1968:1 Preassigned 4.11, 4.61 A)
&rst
ixpk= 1968, nxpk= 1, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 95 TRP HE3 95 TRP HH2 4.00 (# 1976:1 Preassigned 4.19, 4.19 A)
# BIN 4.2
&rst
ixpk= 1976, nxpk= 1, iat=1439,1435, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.50, &end
#
# 23 ASP QB 95 TRP HH2 3.00 (# 1980:1 Preassigned 2.35, 3.20 A)
&rst
ixpk= 1980, nxpk= 1, iat= -1,1435, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 370, 371,
&end
#
# 29 VAL QG2 97 GLN HE21 4.00 (# 1982:1 Preassigned 4.26, 4.56 A)
&rst
ixpk= 1982, nxpk= 1, iat= -1,1476, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 28 THR HA 28 THR H 4.00 (# 1998:1 Preassigned 2.98, 2.98 A)
&rst
ixpk= 1998, nxpk= 1, iat= 427, 425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 27 ASP HA 28 THR H 3.00 (# 2000:1 Preassigned 3.06, 3.06 A)
&rst
ixpk= 2000, nxpk= 1, iat= 415, 425, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 24 SER QB 28 THR H 4.00 (# 2003:1 Preassigned 3.87, 4.18 A)
&rst
ixpk= 2003, nxpk= 1, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 382, 383,
&end
#
# 26 HIS HB+ 28 THR H 4.00 (# 2005:1 Preassigned 3.62, 4.11 A)
&rst
ixpk= 2005, nxpk= 1, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 400, 401,
&end
#
# 26 HIS HB+ 28 THR H 4.00 (# 2006:1 Preassigned 3.62, 4.11 A)
&rst
ixpk= 2006, nxpk= 1, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 400, 401,
&end
#
# 27 ASP HB2 28 THR H 5.00 (# 2007:1 Preassigned 4.28, 4.28 A)
&rst
ixpk= 2007, nxpk= 1, iat= 417, 425, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 27 ASP HB2 28 THR H 4.00 (# 2008:1 Preassigned 4.28, 4.28 A)
&rst
ixpk= 2008, nxpk= 1, iat= 417, 425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 54 ASP HB+ 55 VAL H 4.00 (# 2009:1 Preassigned 3.34, 3.82 A)
# CHANGED TO D54 HB3
&rst
ixpk= 2009, nxpk= 1, iat= 813, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 54 ASP HB+ 55 VAL H 4.00 (# 2010:1 Preassigned 3.34, 3.82 A)
# CHANGED TO D54 HB3
&rst
ixpk= 2010, nxpk= 1, iat= 813, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 28 THR HG2 28 THR H 4.00 (# 2016:1 Preassigned 3.51, 4.15 A)
&rst
ixpk= 2016, nxpk= 1, iat= -1, 425, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 431, 432, 433,
&end
#
# 55 VAL HA 55 VAL H 3.00 (# 2021:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 2021, nxpk= 1, iat= 822, 820, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 54 ASP HB- 55 VAL H 4.00 (# 2023:1 Preassigned 3.34, 3.82 A)
# CHANGED TO D54 HB2
&rst
ixpk= 2023, nxpk= 1, iat= 812, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.00,
&end
#
# 55 VAL HB 55 VAL H 3.00 (# 2024:1 Preassigned 2.83, 2.83 A)
&rst
ixpk= 2024, nxpk= 1, iat= 824, 820, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 52 ALA QB 55 VAL H 4.00 (# 2025:1 Preassigned 3.64, 4.11 A)
&rst
ixpk= 2025, nxpk= 1, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 788, 789, 790,
&end
#
# 55 VAL QQG 55 VAL H 3.00 (# 2028:1 Preassigned 2.61, 4.14 A)
&rst
ixpk= 2028, nxpk= 1, iat= -1, 820, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 53 PRO HA 55 VAL H 4.00 (# 2033:1 Unique 3.97, 3.97 A)
&rst
ixpk= 2033, nxpk= 1, iat= 804, 820, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HB+ 95 TRP HE3 4.00 (# 2079:1 Preassigned 3.13, 3.71 A)
# CHANGED TO HB2
&rst
ixpk= 2079, nxpk= 1, iat= 1424,1439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 29 VAL QG1 95 TRP HE3 5.00 (# 2080:1 Preassigned 4.26, 4.62 A)
&rst
ixpk= 2080, nxpk= 1, iat= -1,1439, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 445, 446, 447,
&end
#
# 21 PRO HA 95 TRP HE3 5.00 (# 2084:1 Unique 4.96, 4.96 A)
&rst
ixpk= 2084, nxpk= 1, iat= 348,1439, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 89 GLY HA2 87 TYR HD1 5.00 (# 2089:1 Unique 4.73, 4.73 A)
&rst
ixpk= 2089, nxpk= 1, iat=1325,1294, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 14 LYS HB- 14 LYS H 3.00 (# 2101:1 Preassigned 2.96, 3.48 A)
# CHANGED TO LYS HB2
&rst
ixpk= 2101, nxpk= 1, iat= 206, 202, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 206, 207,
&end
#
# 14 LYS HA 14 LYS H 3.00 (# 2104:1 Preassigned 3.00, 3.00 A)
&rst
ixpk= 2104, nxpk= 1, iat= 204, 202, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 13 ALA QB 14 LYS H 4.00 (# 2113:1 Preassigned 4.06, 4.48 A)
&rst
ixpk= 2113, nxpk= 1, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 196, 197, 198,
&end
#
# 14 LYS HG+ 14 LYS H 3.00 (# 2114:1 Preassigned 3.02, 3.73 A)
&rst
ixpk= 2114, nxpk= 1, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 209, 210,
&end
#
# 14 LYS HG- 14 LYS H 3.00 (# 2115:1 Preassigned 3.02, 3.73 A)
&rst
ixpk= 2115, nxpk= 1, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 209, 210,
&end
#
# 0 AMB 1-1:2119 0 AMB 1-2:2119 3.00 (# 2119:1 Double Ambig)
&rst
ixpk= 2119, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1296,1301,1296,1301,
igr2=1303,1294,
&end
#
# 0 AMB 1-1:2120 0 AMB 1-2:2120 3.00 (# 2120:1 Double Ambig)
&rst
ixpk= 2120, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1296,1301,1296,1301,
igr2=1303,1294,
&end
#
# 87 TYR HA 87 TYR HD1 3.00 (# 2121:1 Preassigned 3.03, 3.03 A)
&rst
ixpk= 2121, nxpk= 1, iat=1288,1294, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 90 GLU HA 87 TYR HD1 4.00 (# 2122:1 Preassigned 2.14, 2.14 A)
&rst
ixpk= 2122, nxpk= 1, iat=1332,1294, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 0 AMB 1-1:2123 0 AMB 1-2:2123 4.00 (# 2123:1 Double Ambig)
&rst
ixpk= 2123, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1=1269, 172,
igr2=1303, 202,
&end
#
# 87 TYR HB+ 87 TYR HD1 3.00 (# 2127:1 Unique 2.29, 2.93 A)
# CHANGED TO HB3
&rst
ixpk= 2127, nxpk= 1, iat= 1291,1294, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 87 TYR HB+ 87 TYR HD1 3.00 (# 2128:1 Unique 2.29, 2.93 A)
# CHANGED TO HB3
&rst
ixpk= 2128, nxpk= 1, iat= 1291,1294, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 46 ARG HD2 87 TYR HD2 4.00 (# 2129:1 Preassigned 4.13, 4.13 A)
&rst
ixpk= 2129, nxpk= 1, iat= 710,1303, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 46 ARG HD2 87 TYR HD2 4.00 (# 2130:1 Preassigned 4.13, 4.13 A)
&rst
ixpk= 2130, nxpk= 1, iat= 710,1303, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HB- 87 TYR HD1 3.00 (# 2131:1 Unique 2.29, 2.93 A)
# CHANGED TO HB2 and HD2
&rst
ixpk= 2131, nxpk= 1, iat= 1290,1303, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 85 ILE HB 87 TYR HD2 4.00 (# 2132:1 Preassigned 4.14, 4.14 A)
&rst
ixpk= 2132, nxpk= 1, iat=1252,1303, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 46 ARG HG+ 87 TYR HD2 4.00 (# 2134:1 Preassigned 2.78, 3.23 A)
# CHANGED TO R46 HG2
&rst
ixpk= 2134, nxpk= 1, iat= 707,1303, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HB+ 87 TYR HD1 4.00 (# 2135:1 Preassigned 3.30, 4.00 A)
# CHANGED TO HB3
&rst
ixpk= 2135, nxpk= 1, iat= 1369,1294, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 48 VAL QG1 87 TYR HD2 4.00 (# 2140:1 Preassigned 3.03, 4.11 A)
&rst
ixpk= 2140, nxpk= 1, iat= -1,1303, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 740, 741, 742,
&end
#
# 85 ILE QG2 87 TYR HD2 4.00 (# 2142:1 Preassigned 3.40, 4.45 A)
&rst
ixpk= 2142, nxpk= 1, iat= -1,1303, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1254,1255,1256,
&end
#
# 11 ASP HB+ 14 LYS H 3.00 (# 2171:1 Preassigned 2.91, 3.72 A)
&rst
ixpk= 2171, nxpk= 1, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 11 ASP HB+ 14 LYS H 3.00 (# 2172:1 Preassigned 2.91, 3.72 A)
&rst
ixpk= 2172, nxpk= 1, iat= -1, 202, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 39 LYS HB+ 69 ASN HD22 4.00 (# 2190:1 Preassigned 4.67, 4.99 A)
# CHANGED TO LYS39 HB2
&rst
ixpk= 2190, nxpk= 1, iat= 585,1041, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 92 LYS HA 17 TRP HZ2 4.00 (# 2197:1 Preassigned 2.57, 2.57 A)
&rst
ixpk= 2197, nxpk= 1, iat=1366, 271, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 93 HIS HB+ 17 TRP HZ2 3.00 (# 2201:1 Preassigned 3.41, 3.45 A)
# CHANGED TO HB2
&rst
ixpk= 2201, nxpk= 1, iat= 1390, 271, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 93 HIS HB- 17 TRP HZ2 3.00 (# 2202:1 Preassigned 3.41, 3.45 A)
# CHANGED TO HB3
&rst
ixpk= 2202, nxpk= 1, iat= 1391, 271, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 88 VAL HB 17 TRP HZ2 5.00 (# 2208:1 Unique 3.97, 3.97 A)
&rst
ixpk= 2208, nxpk= 1, iat=1311, 271, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 86 ILE QG2 17 TRP HZ2 4.00 (# 2211:1 Preassigned 3.60, 4.64 A)
&rst
ixpk= 2211, nxpk= 1, iat= -1, 271, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1273,1274,1275,
&end
#
# 17 TRP HH2 17 TRP HZ2 4.00 (# 2216:1 Preassigned 2.68, 2.68 A)
&rst
ixpk= 2216, nxpk= 1, iat= 273, 271, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HG1+ 15 PHE HE1 4.00 (# 2233:1 Preassigned 2.62, 3.48 A)
# CHANGE TO HG13
&rst
ixpk= 2233, nxpk= 1, iat= 662, 234, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 95 TRP HD1 84 ASN HD21 4.00 (# 2239:1 Preassigned 3.41, 3.41 A)
&rst
ixpk= 2239, nxpk= 1, iat=1428,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 15 PHE HA 15 PHE HE1 5.00 (# 2241:1 Preassigned 4.94, 4.94 A)
&rst
ixpk= 2241, nxpk= 1, iat= 226, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 35 PHE HA 15 PHE HE1 5.00 (# 2242:1 Preassigned 4.51, 4.51 A)
&rst
ixpk= 2242, nxpk= 1, iat= 531, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 81 PRO HA 84 ASN HD21 5.00 (# 2254:1 Preassigned 3.63, 3.63 A)
&rst
ixpk= 2254, nxpk= 1, iat=1211,1243, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 43 ILE HA 0 AMB 1-2:2259 4.00 (# 2259:1 Single Ambig)
&rst
ixpk= 2259, nxpk= 1, iat= 653, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2= 234, 238,
&end
#
# 0 AMB 1-1:2264 15 PHE HE2 3.00 (# 2264:1 Single Ambig)
&rst
ixpk= 2264, nxpk= 1, iat= -1, 238, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 672, 671,
&end
#
# 15 PHE HB2 15 PHE HE2 4.00 (# 2269:1 Preassigned 4.45, 4.45 A)
# BIN add 0.5
&rst
ixpk= 2269, nxpk= 1, iat= 228, 238, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 35 PHE HB+ 15 PHE HE1 3.00 (# 2275:1 Preassigned 2.67, 3.40 A)
# CHANGED TO F35 HB2
&rst
ixpk= 2275, nxpk= 1, iat= 533, 234, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 15 PHE HB3 15 PHE HE1 5.00 (# 2278:1 Preassigned 4.56, 4.56 A)
&rst
ixpk= 2278, nxpk= 1, iat= 229, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 15 PHE HB3 15 PHE HE1 4.00 (# 2279:1 Preassigned 4.56, 4.56 A)
# BIN S.D.
&rst
ixpk= 2279, nxpk= 1, iat= 229, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 35 PHE HB- 15 PHE HE1 5.00 (# 2280:1 Preassigned 2.67, 3.40 A)
# CHANGED TO F35 HB3
&rst
ixpk= 2280, nxpk= 1, iat= 533, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
&end
#
# 33 VAL HB 15 PHE HE1 5.00 (# 2281:1 Preassigned 3.73, 3.73 A)
&rst
ixpk= 2281, nxpk= 1, iat= 507, 234, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 84 ASN HB- 84 ASN HD21 4.00 (# 2282:1 Preassigned 3.70, 3.80 A)
# CHANGED TO HB3
&rst
ixpk= 2282, nxpk= 1, iat= 1239,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 67 MET HB2 15 PHE HE1 3.00 (# 2284:1 Unique 3.31, 3.31 A)
&rst
ixpk= 2284, nxpk= 1, iat=1003, 234, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 44 PRO HG+ 15 PHE HE2 3.00 (# 2285:1 Preassigned 2.38, 2.80 A)
# CHANGED TO HG3
&rst
ixpk= 2285, nxpk= 1, iat= 675, 238, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 97 GLN HB+ 84 ASN HD21 5.00 (# 2287:1 Preassigned 2.05, 2.08 A)
# CHANGED TO HB2
&rst
ixpk= 2287, nxpk= 1, iat= 1468,1243, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 44 PRO HG- 15 PHE HE2 4.00 (# 2289:1 Preassigned 2.38, 2.80 A)
# CHANGE TO HG2
&rst
ixpk= 2289, nxpk= 1, iat= 674, 238, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 97 GLN HB- 84 ASN HD21 4.00 (# 2293:1 Preassigned 2.05, 2.08 A)
# CHANGED TO HB3
&rst
ixpk= 2293, nxpk= 1, iat= 1469,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 43 ILE HG1+ 15 PHE HE1 4.00 (# 2294:1 Preassigned 2.62, 3.48 A)
# CHANGE TO ILE 43 HG13
&rst
ixpk= 2294, nxpk= 1, iat= 662, 234, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 79 LEU HB+ 84 ASN HD21 4.00 (# 2295:1 Preassigned 3.00, 3.58 A)
# CHANGED TO HB2
&rst
ixpk= 2295, nxpk= 1, iat= 1172,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB- 84 ASN HD21 4.00 (# 2296:1 Preassigned 3.00, 3.58 A)
# CHANGED TO HB3
&rst
ixpk= 2296, nxpk= 1, iat= 1173,1243, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 33 VAL QG2 15 PHE HE1 3.00 (# 2298:1 Preassigned 2.82, 3.41 A)
&rst
ixpk= 2298, nxpk= 1, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 513, 514, 515,
&end
#
# 15 PHE HZ 0 AMB 1-2:2303 3.00 (# 2303:1 Single Ambig)
&rst
ixpk= 2303, nxpk= 1, iat= 236, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2= 238, 234,
&end
#
# 12 LYS HA 15 PHE HE2 3.00 (# 2304:1 Preassigned 3.01, 3.01 A)
&rst
ixpk= 2304, nxpk= 1, iat= 172, 238, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 10 CYS HB+ 15 PHE HE2 3.00 (# 2305:1 Preassigned 2.30, 2.47 A)
# CHANGED TO HB3
&rst
ixpk= 2305, nxpk= 1, iat= 153, 238, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 10 CYS HB- 15 PHE HE2 3.00 (# 2306:1 Preassigned 2.30, 2.47 A)
# CHANGED TO HB2
&rst
ixpk= 2306, nxpk= 1, iat= 152, 238, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 33 VAL QG2 15 PHE HE1 3.00 (# 2308:1 Preassigned 2.82, 3.41 A)
&rst
ixpk= 2308, nxpk= 1, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 513, 514, 515,
&end
#
# 43 ILE HG1- 15 PHE HE1 3.00 (# 2309:1 Preassigned 2.62, 3.48 A)
# CHANGE TO ILE 43 HG12
&rst
ixpk= 2309, nxpk= 1, iat= 661, 234, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 43 ILE QD1 15 PHE HE1 3.00 (# 2310:1 Preassigned 2.90, 3.77 A)
# BIN Me 3.6 to 4.0
&rst
ixpk= 2310, nxpk= 1, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
igr1= 664, 665, 666,
&end
#
# 43 ILE QG2 15 PHE HE1 3.00 (# 2311:1 Preassigned 3.05, 4.09 A)
&rst
ixpk= 2311, nxpk= 1, iat= -1, 234, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 657, 658, 659,
&end
#
# 78 GLN HG3 78 GLN HE22 4.00 (# 2320:1 Preassigned 2.37, 2.37 A)
&rst
ixpk= 2320, nxpk= 1, iat=1159,1164, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HG2 78 GLN HE22 5.00 (# 2321:1 Preassigned 3.11, 3.69 A)
&rst
ixpk= 2321, nxpk= 1, iat= -1,1164, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 431, 432, 433,
&end
#
# 17 TRP HH2 17 TRP HZ3 3.00 (# 2341:1 Preassigned 2.07, 2.07 A)
&rst
ixpk= 2341, nxpk= 1, iat= 273, 275, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 31 MET HB+ 17 TRP HZ3 4.00 (# 2347:1 Preassigned 2.04, 2.59 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 2347, nxpk= 1, iat= 475, 275, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 31 MET HG- 17 TRP HZ3 4.00 (# 2348:1 Preassigned 2.55, 3.12 A)
# CHANGED TO MET HG3
&rst
ixpk= 2348, nxpk= 1, iat= 479, 275, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HD- 17 TRP HZ3 4.00 (# 2350:1 Preassigned 3.45, 4.38 A)
# CHANGED TO HD3
&rst
ixpk= 2350, nxpk= 1, iat= 340, 275, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE QG2 17 TRP HZ3 3.00 (# 2351:1 Unique 3.89, 4.57 A)
# BIN 5 uncertain aromatic ring assignments
&rst
ixpk= 2351, nxpk= 1, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1=1273,1274,1275,
&end
#
# 33 VAL QG1 17 TRP HZ3 4.00 (# 2352:1 Preassigned 2.76, 3.58 A)
&rst
ixpk= 2352, nxpk= 1, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 88 VAL QG2 17 TRP HZ3 3.00 (# 2353:1 Preassigned 3.09, 3.77 A)
&rst
ixpk= 2353, nxpk= 1, iat= -1, 275, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1317,1318,1319,
&end
#
# 5 LEU HA 64 ASN HD22 4.00 (# 2357:1 Preassigned 3.90, 3.90 A)
&rst
ixpk= 2357, nxpk= 1, iat= 65, 967, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 92 LYS HB- 0 AMB 1-2:2360 3.00 (# 2360:1 Single Ambig)
# CHANGED TO HB2 and HE1
&rst
ixpk= 2360, nxpk= 1, iat= 1368, 1296, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,
&end
#
# 92 LYS HD3 0 AMB 1-2:2378 4.00 (# 2378:1 Single Ambig)
&rst
ixpk= 2378, nxpk= 1, iat=1375, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr2=1296,1301,1296,1301,
&end
#
# 31 MET HB- 17 TRP HZ3 4.00 (# 2379:1 Preassigned 2.04, 2.59 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 2379, nxpk= 1, iat= 476, 275, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 31 MET HB- 17 TRP HZ3 4.00 (# 2380:1 Preassigned 2.04, 2.59 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 2380, nxpk= 1, iat= 476, 275, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 0 AMB 1-1:2381 0 AMB 1-2:2381 4.00 (# 2381:1 Double Ambig)
&rst
ixpk= 2381, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85,
igr1=1368,1369,1368,1369,
igr2=1296,1301,1296,1301,
&end
#
# 66 THR HG2 64 ASN HD22 3.00 (# 2384:1 Preassigned 2.61, 3.45 A)
&rst
ixpk= 2384, nxpk= 1, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 991, 992, 993,
&end
#
# 48 VAL QG2 0 AMB 1-2:2385 3.00 (# 2385:1 Single Ambig)
&rst
ixpk= 2385, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 744, 745, 746,
igr2=1296,1301,1296,1301,
&end
#
# 85 ILE QG2 0 AMB 1-2:2386 3.00 (# 2386:1 Single Ambig)
&rst
ixpk= 2386, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1=1254,1255,1256,
igr2=1296,1301,1296,1301,
&end
#
# 84 ASN HD22 95 TRP HD1 4.00 (# 2427:1 Preassigned 2.24, 2.24 A)
&rst
ixpk= 2427, nxpk= 1, iat=1244,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HA 95 TRP HD1 4.00 (# 2428:1 Preassigned 3.64, 3.64 A)
&rst
ixpk= 2428, nxpk= 1, iat=1466,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 95 TRP HB+ 95 TRP HD1 4.00 (# 2430:1 Preassigned 2.54, 3.17 A)
# CHANGED TO HB2
&rst
ixpk= 2430, nxpk= 1, iat= 1424,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 84 ASN HB+ 95 TRP HD1 4.00 (# 2431:1 Preassigned 4.25, 4.92 A)
# CHANGED TO HB2
&rst
ixpk= 2431, nxpk= 1, iat= 1238,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 95 TRP HB- 95 TRP HD1 3.00 (# 2432:1 Preassigned 2.54, 3.17 A)
# CHANGED TO HB3
&rst
ixpk= 2432, nxpk= 1, iat= 1425,1428, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 84 ASN HB- 95 TRP HD1 4.00 (# 2433:1 Preassigned 4.25, 4.92 A)
# CHANGED TO HB3
# BIN 4.3
&rst
ixpk= 2433, nxpk= 1, iat= 1239,1428, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60,
&end
#
# 79 LEU HB+ 95 TRP HD1 4.00 (# 2440:1 Preassigned 3.60, 3.67 A)
# CHANGED TO HB2
&rst
ixpk= 2440, nxpk= 1, iat= 1172,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 95 TRP HD1 4.00 (# 2441:1 Preassigned 3.60, 3.67 A)
# CHANGED TO HB2
&rst
ixpk= 2441, nxpk= 1, iat= 1172,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB- 95 TRP HD1 4.00 (# 2442:1 Preassigned 3.60, 3.67 A)
# CHANGED TO HB3
&rst
ixpk= 2442, nxpk= 1, iat= 1173,1428, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HG 95 TRP HD1 5.00 (# 2444:1 Preassigned 4.99, 4.99 A)
&rst
ixpk= 2444, nxpk= 1, iat=1175,1428, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 79 LEU QD1 95 TRP HD1 4.00 (# 2445:1 Preassigned 2.20, 3.08 A)
&rst
ixpk= 2445, nxpk= 1, iat= -1,1428, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1177,1178,1179,
&end
#
# 29 VAL QG2 95 TRP HD1 4.00 (# 2447:1 Preassigned 3.28, 4.32 A)
&rst
ixpk= 2447, nxpk= 1, iat= -1,1428, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 449, 450, 451,
&end
#
# 31 MET HG+ 17 TRP HH2 4.00 (# 2468:1 Preassigned 4.04, 4.52 A)
# CHANGED TO MET HG2
# BIN 4.3
&rst
ixpk= 2468, nxpk= 1, iat= 478, 273, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60,
&end
#
# 31 MET HB+ 17 TRP HH2 3.00 (# 2469:1 Preassigned 3.92, 4.24 A)
# CHANGED TO MET 31 HB2
# BIN 5 uncertain ring assignments
&rst
ixpk= 2469, nxpk= 1, iat= 475, 273, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 31 MET HG- 17 TRP HH2 3.00 (# 2470:1 Preassigned 4.04, 4.52 A)
# CHANGED TO MET HG3
&rst
ixpk= 2470, nxpk= 1, iat= 479, 273, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 31 MET HB- 17 TRP HH2 4.00 (# 2471:1 Preassigned 3.92, 4.24 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 2471, nxpk= 1, iat= 476, 273, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HG+ 17 TRP HH2 4.00 (# 2473:1 Preassigned 3.99, 4.45 A)
# CHANGED TO HG3
&rst
ixpk= 2473, nxpk= 1, iat= 343, 273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 21 PRO HD- 17 TRP HH2 4.00 (# 2474:1 Preassigned 3.95, 4.76 A)
# CHANGED TO HD2
&rst
ixpk= 2474, nxpk= 1, iat= 340, 273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 21 PRO HG- 17 TRP HH2 4.00 (# 2475:1 Preassigned 3.99, 4.45 A)
# CHANGED TO HG2
&rst
ixpk= 2475, nxpk= 1, iat= 342, 273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 21 PRO HG- 17 TRP HH2 4.00 (# 2476:1 Preassigned 3.99, 4.45 A)
# CHANGED TO HG2
&rst
ixpk= 2476, nxpk= 1, iat= 342, 273, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 86 ILE QG2 17 TRP HH2 4.00 (# 2477:1 Preassigned 2.27, 3.21 A)
&rst
ixpk= 2477, nxpk= 1, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1273,1274,1275,
&end
#
# 33 VAL QG1 17 TRP HH2 3.00 (# 2478:1 Preassigned 4.05, 4.47 A)
# BIN Methyl uncertain TRP ring protons
&rst
ixpk= 2478, nxpk= 1, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.00,
igr1= 509, 510, 511,
&end
#
# 88 VAL QG2 17 TRP HH2 3.00 (# 2479:1 Preassigned 2.40, 3.43 A)
&rst
ixpk= 2479, nxpk= 1, iat= -1, 273, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1317,1318,1319,
&end
#
# 10 CYS HA 15 PHE HZ 4.00 (# 2586:1 Preassigned 4.57, 4.57 A)
# BIN add 0.5
&rst
ixpk= 2586, nxpk= 1, iat= 150, 236, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 43 ILE HA 15 PHE HZ 3.00 (# 2589:1 Preassigned 2.27, 2.27 A)
&rst
ixpk= 2589, nxpk= 1, iat= 653, 236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 44 PRO HD3 15 PHE HZ 3.00 (# 2590:1 Unique 2.10, 2.10 A)
&rst
ixpk= 2590, nxpk= 1, iat= 672, 236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 10 CYS HB+ 15 PHE HZ 3.00 (# 2592:1 Preassigned 2.09, 2.39 A)
# CHANGED TO HB3
&rst
ixpk= 2592, nxpk= 1, iat= 153, 236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 10 CYS HB- 15 PHE HZ 3.00 (# 2595:1 Preassigned 2.09, 2.39 A)
# CHANGED TO HB2
&rst
ixpk= 2595, nxpk= 1, iat= 152, 236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,
&end
#
# 43 ILE HG1- 15 PHE HZ 4.00 (# 2600:1 Preassigned 2.70, 3.47 A)
# CHANGE TO I43 HG12
&rst
ixpk= 2600, nxpk= 1, iat= 661, 236, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 43 ILE QD1 15 PHE HZ 4.00 (# 2601:1 Preassigned 4.08, 4.83 A)
# BIN Me 4.8 to 5.0
&rst
ixpk= 2601, nxpk= 1, iat= -1, 236, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1= 664, 665, 666,
&end
#
# 43 ILE QG2 15 PHE HZ 3.00 (# 2602:1 Preassigned 3.03, 3.94 A)
&rst
ixpk= 2602, nxpk= 1, iat= -1, 236, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 657, 658, 659,
&end
#
# 49 ALA HA 84 ASN HA 3.00 (# 2784:1 Preassigned 2.41, 2.41 A)
&rst
ixpk= 2784, nxpk= 1, iat= 752,1236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 86 ILE HG1- 84 ASN HD22 5.00 (# 2795:1 Unique 3.94, 4.30 A)
# CHANGED TO HG12
&rst
ixpk= 2795, nxpk= 1, iat= 1277,1244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.55,
&end
#
# 84 ASN HB+ 84 ASN HA 3.00 (# 2807:1 Unique 2.23, 2.63 A)
# CHANGED TO HB2
&rst
ixpk= 2807, nxpk= 1, iat= 1238,1236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 84 ASN HB- 84 ASN HA 3.00 (# 2809:1 Unique 2.23, 2.63 A)
# CHANGED TO HB3
&rst
ixpk= 2809, nxpk= 1, iat= 1239,1236, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 97 GLN HB- 84 ASN HD22 4.00 (# 2811:1 Preassigned 2.41, 2.82 A)
# CHANGED TO HB3
&rst
ixpk= 2811, nxpk= 1, iat= 1469,1244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HB+ 84 ASN HD22 3.00 (# 2812:1 Preassigned 3.47, 3.90 A)
# CHANGED TO HB2
# BIN TO 4
&rst
ixpk= 2812, nxpk= 1, iat= 1172,1244, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 79 LEU HB- 84 ASN HD22 5.00 (# 2813:1 Preassigned 3.47, 3.90 A)
# CHANGED TO HB3
&rst
ixpk= 2813, nxpk= 1, iat= 1173,1244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 79 LEU QD1 84 ASN HD22 5.00 (# 2814:1 Unique 3.14, 4.24 A)
&rst
ixpk= 2814, nxpk= 1, iat= -1,1244, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1177,1178,1179,
&end
#
# 79 LEU QD2 84 ASN HD22 4.00 (# 2815:1 Unique 3.80, 4.83 A)
&rst
ixpk= 2815, nxpk= 1, iat= -1,1244, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1181,1182,1183,
&end
#
# 74 PHE HA 32 GLU HA 3.00 (# 2830:1 Preassigned 2.21, 2.21 A)
&rst
ixpk= 2830, nxpk= 1, iat=1082, 490, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 32 GLU QB 32 GLU HA 3.00 (# 2831:1 Preassigned 2.23, 2.63 A)
&rst
ixpk= 2831, nxpk= 1, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 492, 493,
&end
#
# 32 GLU HG+ 32 GLU HA 3.00 (# 2832:1 Preassigned 2.42, 2.64 A)
# CHANGED TO GLU32 HG2
&rst
ixpk= 2832, nxpk= 1, iat= 495, 490, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 32 GLU HG- 32 GLU HA 3.00 (# 2833:1 Preassigned 2.42, 2.64 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 2833, nxpk= 1, iat= 496, 490, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 33 VAL QG2 32 GLU HA 4.00 (# 2834:1 Unique 3.90, 4.82 A)
&rst
ixpk= 2834, nxpk= 1, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 513, 514, 515,
&end
#
# 31 MET HA 32 GLU HA 4.00 (# 2840:1 Preassigned 4.38, 4.38 A)
# BIN S.D. add 0.5
&rst
ixpk= 2840, nxpk= 1, iat= 473, 490, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 74 PHE QB 32 GLU HA 4.00 (# 2842:1 Preassigned 4.31, 4.77 A)
&rst
ixpk= 2842, nxpk= 1, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1084,1085,
&end
#
# 48 VAL HA 47 ALA HA 4.00 (# 2856:1 Preassigned 4.27, 4.27 A)
# BIN Seq. Ha-HA add .5
&rst
ixpk= 2856, nxpk= 1, iat= 736, 726, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 86 ILE HA 47 ALA HA 3.00 (# 2866:1 Preassigned 2.07, 2.07 A)
&rst
ixpk= 2866, nxpk= 1, iat=1269, 726, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 47 ALA QB 47 ALA HA 3.00 (# 2867:1 Preassigned 2.39, 2.64 A)
&rst
ixpk= 2867, nxpk= 1, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 728, 729, 730,
&end
#
# 48 VAL QG1 47 ALA HA 4.00 (# 2868:1 Preassigned 3.72, 4.53 A)
&rst
ixpk= 2868, nxpk= 1, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 740, 741, 742,
&end
#
# 48 VAL QG2 47 ALA HA 4.00 (# 2869:1 Preassigned 3.82, 4.77 A)
&rst
ixpk= 2869, nxpk= 1, iat= -1, 726, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 744, 745, 746,
&end
#
# 86 ILE QG2( HG12) 87 TYR HA 3.00 (# 2876:1 Preassigned 3.75, 4.48 A)
# CHANGE TO ILE 86 HG12
#&rst
# ixpk= 2876, nxpk= 1, iat= 1277,1288, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
#&end
#
# 88 VAL HA 87 TYR HA 4.00 (# 2879:1 Preassigned 4.24, 4.24 A)
&rst
ixpk= 2879, nxpk= 1, iat=1309,1288, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 87 TYR HB+ 87 TYR HA 3.00 (# 2882:1 Preassigned 2.59, 2.81 A)
# CHANGED TO HB3
&rst
ixpk= 2882, nxpk= 1, iat= 1291,1288, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 87 TYR HB+ 87 TYR HA 3.00 (# 2883:1 Preassigned 2.59, 2.81 A)
# CHANGED TO HB3
&rst
ixpk= 2883, nxpk= 1, iat= 1291,1288, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 35 PHE HB+ 15 PHE HA 4.00 (# 2885:1 Preassigned 4.12, 4.73 A)
# CHANGED TO F35 HB2
&rst
ixpk= 2885, nxpk= 1, iat= 533, 226, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 87 TYR HB- 87 TYR HA 3.00 (# 2886:1 Preassigned 2.59, 2.81 A)
# CHANGED TO HB2
&rst
ixpk= 2886, nxpk= 1, iat= 1290,1288, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 35 PHE HB- 15 PHE HA 5.00 (# 2887:1 Preassigned 4.12, 4.73 A)
# CHANGED TO F35 HB3
&rst
ixpk= 2887, nxpk= 1, iat= 534, 226, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 35 PHE HB- 15 PHE HA 5.00 (# 2888:1 Preassigned 4.12, 4.73 A)
# CHANGED TO F35 HB3
&rst
ixpk= 2888, nxpk= 1, iat= 534, 226, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 85 ILE QG2 92 LYS HA 4.00 (# 2891:1 Preassigned 3.98, 4.56 A)
&rst
ixpk= 2891, nxpk= 1, iat= -1,1366, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1254,1255,1256,
&end
#
# 35 PHE HA 15 PHE HA 3.00 (# 2906:1 Preassigned 2.60, 2.60 A)
&rst
ixpk= 2906, nxpk= 1, iat= 531, 226, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 16 THR HA 15 PHE HA 4.00 (# 2909:1 Preassigned 4.37, 4.37 A)
# BIN add .3
&rst
ixpk= 2909, nxpk= 1, iat= 246, 226, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60, &end
#
# 15 PHE HB2 15 PHE HA 3.00 (# 2910:1 Preassigned 2.88, 2.88 A)
&rst
ixpk= 2910, nxpk= 1, iat= 228, 226, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 15 PHE HB3 15 PHE HA 3.00 (# 2911:1 Preassigned 2.45, 2.45 A)
&rst
ixpk= 2911, nxpk= 1, iat= 229, 226, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 92 LYS HB+ 92 LYS HA 3.00 (# 2912:1 Preassigned 2.34, 2.40 A)
# CHANGED TO HB3
&rst
ixpk= 2912, nxpk= 1, iat= 1369,1366, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 92 LYS HB- 92 LYS HA 3.00 (# 2913:1 Preassigned 2.34, 2.40 A)
# CHANGED TO HB2
&rst
ixpk= 2913, nxpk= 1, iat= 1368,1366, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 14 LYS HA 15 PHE HA 4.00 (# 2922:1 Preassigned 4.22, 4.22 A)
# BIN Seq ha-ha add .5
&rst
ixpk= 2922, nxpk= 1, iat= 204, 226, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80, &end
#
# 91 LEU HG 92 LYS HA 4.00 (# 2924:1 Preassigned 3.81, 3.81 A)
&rst
ixpk= 2924, nxpk= 1, iat=1352,1366, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 77 MET HG- 77 MET HA 4.00 (# 3013:1 Preassigned 3.55, 3.64 A)
# CHANGED TO HG3
&rst
ixpk= 3013, nxpk= 1, iat= 1142,1136, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr1=1141,1142,
&end
#
# 61 ILE HB 77 MET HA 4.00 (# 3014:1 Preassigned 3.06, 3.06 A)
&rst
ixpk= 3014, nxpk= 1, iat= 914,1136, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 61 ILE QD1 77 MET HA 3.00 (# 3015:1 Preassigned 3.50, 4.19 A)
&rst
ixpk= 3015, nxpk= 1, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 923, 924, 925,
&end
#
# 60 LEU HA 77 MET HA 3.00 (# 3019:1 Preassigned 2.11, 2.11 A)
&rst
ixpk= 3019, nxpk= 1, iat= 893,1136, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 77 MET HG+ 77 MET HA 4.00 (# 3029:1 Preassigned 3.55, 3.64 A)
# CHANGED TO HG2
&rst
ixpk= 3029, nxpk= 1, iat= 1141,1136, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 77 MET HB+ 77 MET HA 3.00 (# 3030:1 Preassigned 2.23, 2.39 A)
# CHANGED TO HB3
&rst
ixpk= 3030, nxpk= 1, iat= 1138,1136, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 77 MET HB- 77 MET HA 3.00 (# 3031:1 Preassigned 2.23, 2.39 A)
# CHANGED TO HB2
&rst
ixpk= 3031, nxpk= 1, iat= 1138,1136, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 61 ILE HG12 77 MET HA 3.00 (# 3032:1 Preassigned 2.08, 2.08 A)
&rst
ixpk= 3032, nxpk= 1, iat= 920,1136, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 56 ASP HB+ 56 ASP HA 3.00 (# 3051:1 Preassigned 2.28, 2.63 A)
# CHANGED TO D56 HB2
&rst
ixpk= 3051, nxpk= 1, iat= 840, 838, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 56 ASP HB+ 56 ASP HA 3.00 (# 3052:1 Preassigned 2.28, 2.63 A)
# CHANGED TO D56 HB2
&rst
ixpk= 3052, nxpk= 1, iat= 840, 838, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 56 ASP HB- 56 ASP HA 3.00 (# 3053:1 Preassigned 2.28, 2.63 A)
# CHANGED TO D56 HB3
&rst
ixpk= 3053, nxpk= 1, iat= 841, 838, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 48 VAL QG1 56 ASP HA 4.00 (# 3057:1 Preassigned 2.38, 3.42 A)
&rst
ixpk= 3057, nxpk= 1, iat= -1, 838, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 740, 741, 742,
&end
#
# 75 ILE QG2 76 GLU HA 3.00 (# 3059:1 Preassigned 2.94, 3.78 A)
&rst
ixpk= 3059, nxpk= 1, iat= -1,1121, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1106,1107,1108,
&end
#
# 30 VAL HA 76 GLU HA 3.00 (# 3063:1 Preassigned 2.17, 2.17 A)
&rst
ixpk= 3063, nxpk= 1, iat= 457,1121, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 75 ILE HA 76 GLU HA 4.00 (# 3067:1 Preassigned 4.42, 4.42 A)
# BIN 4.5
&rst
ixpk= 3067, nxpk= 1, iat=1102,1121, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80, &end
#
# 0 AMB 1-1:3068 0 AMB 1-2:3068 4.00 (# 3068:1 Double Ambig)
&rst
ixpk= 3068, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 822, 429,
igr2= 838,1121,
&end
#
# 76 GLU QG 76 GLU HA 3.00 (# 3074:1 Preassigned 2.19, 2.54 A)
&rst
ixpk= 3074, nxpk= 1, iat= -1,1121, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1126,1127,
&end
#
# 77 MET HG+ 76 GLU HA 4.00 (# 3075:1 Preassigned 3.89, 4.01 A)
# CHANGED TO HG2
&rst
ixpk= 3075, nxpk= 1, iat= 1141,1121, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 30 VAL HB 76 GLU HA 4.00 (# 3076:1 Preassigned 4.26, 4.26 A)
&rst
ixpk= 3076, nxpk= 1, iat= 459,1121, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 76 GLU QB 76 GLU HA 3.00 (# 3077:1 Preassigned 2.34, 2.61 A)
&rst
ixpk= 3077, nxpk= 1, iat= -1,1121, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1123,1124,
&end
#
# 46 ARG HB- 56 ASP HA 4.00 (# 3080:1 Preassigned 3.76, 4.67 A)
# CHANGE TO ARG HB2
&rst
ixpk= 3080, nxpk= 1, iat= 704, 838, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 30 VAL QG1 76 GLU HA 3.00 (# 3085:1 Preassigned 2.44, 3.33 A)
&rst
ixpk= 3085, nxpk= 1, iat= -1,1121, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 461, 462, 463,
&end
#
# 87 TYR HB- 45 VAL HA 4.00 (# 3109:1 Unique 4.08, 4.17 A)
# CHANGED TO HB2
&rst
ixpk= 3109, nxpk= 1, iat= 1290, 686, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 88 VAL HA 45 VAL HA 3.00 (# 3119:1 Preassigned 2.49, 2.49 A)
&rst
ixpk= 3119, nxpk= 1, iat=1309, 686, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 45 VAL HB 45 VAL HA 3.00 (# 3121:1 Preassigned 3.03, 3.03 A)
&rst
ixpk= 3121, nxpk= 1, iat= 688, 686, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 18 LYS QB 33 VAL HA 4.00 (# 3122:1 Preassigned 2.54, 3.21 A)
&rst
ixpk= 3122, nxpk= 1, iat= -1, 505, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 286, 287,
&end
#
# 45 VAL QG1 45 VAL HA 3.00 (# 3123:1 Preassigned 2.54, 2.94 A)
&rst
ixpk= 3123, nxpk= 1, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 690, 691, 692,
&end
#
# 45 VAL QG2 45 VAL HA 3.00 (# 3124:1 Preassigned 2.72, 3.26 A)
&rst
ixpk= 3124, nxpk= 1, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 694, 695, 696,
&end
#
# 88 VAL QG2 45 VAL HA 4.00 (# 3125:1 Preassigned 3.29, 4.20 A)
&rst
ixpk= 3125, nxpk= 1, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1317,1318,1319,
&end
#
# 43 ILE QG2 45 VAL HA 4.00 (# 3126:1 Preassigned 3.83, 4.82 A)
&rst
ixpk= 3126, nxpk= 1, iat= -1, 686, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 657, 658, 659,
&end
#
# 34 ALA QB 33 VAL HA 4.00 (# 3133:1 Preassigned 4.52, 4.89 A)
&rst
ixpk= 3133, nxpk= 1, iat= -1, 505, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 523, 524, 525,
&end
#
# 33 VAL QG1 33 VAL HA 3.00 (# 3134:1 Preassigned 2.24, 2.94 A)
&rst
ixpk= 3134, nxpk= 1, iat= -1, 505, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 509, 510, 511,
&end
#
# 48 VAL HB 48 VAL HA 3.00 (# 3142:1 Preassigned 2.49, 2.49 A)
&rst
ixpk= 3142, nxpk= 1, iat= 738, 736, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 49 ALA QB 48 VAL HA 3.00 (# 3143:1 Unique 3.21, 3.98 A)
# BIN SD Meth
&rst
ixpk= 3143, nxpk= 1, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
igr1= 754, 755, 756,
&end
#
# 48 VAL QG1 48 VAL HA 3.00 (# 3144:1 Preassigned 2.55, 3.24 A)
&rst
ixpk= 3144, nxpk= 1, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 740, 741, 742,
&end
#
# 48 VAL QG2 48 VAL HA 3.00 (# 3145:1 Preassigned 3.65, 3.88 A)
# BIN SD
&rst
ixpk= 3145, nxpk= 1, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
igr1= 744, 745, 746,
&end
#
# 57 VAL QG2 48 VAL HA 3.00 (# 3152:1 Preassigned 3.05, 4.04 A)
&rst
ixpk= 3152, nxpk= 1, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 858, 859, 860,
&end
#
# 29 VAL HA 30 VAL HA 5.00 (# 3158:1 Preassigned 4.23, 4.23 A)
&rst
ixpk= 3158, nxpk= 1, iat= 441, 457, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 31 MET HA 30 VAL HA 4.00 (# 3159:1 Preassigned 4.36, 4.36 A)
# BIN seq ha-ha add .3
&rst
ixpk= 3159, nxpk= 1, iat= 473, 457, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60, &end
#
# 30 VAL HB 30 VAL HA 3.00 (# 3160:1 Preassigned 2.46, 2.46 A)
&rst
ixpk= 3160, nxpk= 1, iat= 459, 457, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 76 GLU QB 30 VAL HA 4.00 (# 3161:1 Preassigned 3.63, 4.24 A)
&rst
ixpk= 3161, nxpk= 1, iat= -1, 457, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1123,1124,
&end
#
# 76 GLU QB 30 VAL HA 4.00 (# 3162:1 Preassigned 3.63, 4.24 A)
&rst
ixpk= 3162, nxpk= 1, iat= -1, 457, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1123,1124,
&end
#
# 18 LYS HG+ 33 VAL HA 4.00 (# 3163:1 Unique 4.48, 4.95 A)
# CHANGED TO HG3
# BIN 4.5
&rst
ixpk= 3163, nxpk= 1, iat= 290, 505, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80,
&end
#
# 30 VAL QG1 30 VAL HA 3.00 (# 3164:1 Preassigned 2.31, 2.99 A)
&rst
ixpk= 3164, nxpk= 1, iat= -1, 457, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 461, 462, 463,
&end
#
# 35 PHE HB+ 35 PHE HA 3.00 (# 3173:1 Preassigned 2.38, 2.68 A)
# CHANGED TO F35 HB2
&rst
ixpk= 3173, nxpk= 1, iat= 533, 531, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 35 PHE HB- 35 PHE HA 3.00 (# 3174:1 Preassigned 2.38, 2.68 A)
# CHANGED TO F35 HB3
&rst
ixpk= 3174, nxpk= 1, iat= 534, 531, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 76 GLU QG 30 VAL HA 4.00 (# 3175:1 Preassigned 3.34, 4.00 A)
&rst
ixpk= 3175, nxpk= 1, iat= -1, 457, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1126,1127,
&end
#
# 36 SER HA 35 PHE HA 5.00 (# 3178:1 Preassigned 4.60, 4.60 A)
&rst
ixpk= 3178, nxpk= 1, iat= 551, 531, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 74 PHE QB 74 PHE HA 3.00 (# 3211:1 Preassigned 2.55, 2.84 A)
&rst
ixpk= 3211, nxpk= 1, iat= -1,1082, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1084,1085,
&end
#
# 32 GLU QB 74 PHE HA 4.00 (# 3214:1 Preassigned 2.57, 3.39 A)
&rst
ixpk= 3214, nxpk= 1, iat= -1,1082, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 492, 493,
&end
#
# 32 GLU HG- 74 PHE HA 4.00 (# 3215:1 Preassigned 2.42, 3.11 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 3215, nxpk= 1, iat= 496,1082, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 75 ILE HG1+ 74 PHE HA 4.00 (# 3216:1 Preassigned 3.69, 4.32 A)
# CHANGE TO HG13
&rst
ixpk= 3216, nxpk= 1, iat= 1111,1082, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 32 GLU HG- 74 PHE HA 4.00 (# 3225:1 Preassigned 2.42, 3.11 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 3225, nxpk= 1, iat= 496,1082, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 75 ILE HB 74 PHE HA 4.00 (# 3226:1 Preassigned 3.80, 3.80 A)
&rst
ixpk= 3226, nxpk= 1, iat=1104,1082, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 72 GLY HA- 67 MET HA 4.00 (# 3233:1 Preassigned 2.19, 2.97 A)
# CHANGED TO HA2
&rst
ixpk= 3233, nxpk= 1, iat= 1068,1001, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 51 GLY HA- 52 ALA HA 4.00 (# 3243:1 Preassigned 4.41, 4.49 A)
&rst
ixpk= 3243, nxpk= 1, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 779, 780,
&end
#
# 66 THR HB 67 MET HA 4.00 (# 3251:1 Preassigned 4.08, 4.08 A)
&rst
ixpk= 3251, nxpk= 1, iat= 989,1001, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 67 MET QG 67 MET HA 3.00 (# 3255:1 Preassigned 2.07, 2.67 A)
&rst
ixpk= 3255, nxpk= 1, iat= -1,1001, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1006,1007,
&end
#
# 67 MET HB3 67 MET HA 3.00 (# 3258:1 Preassigned 2.98, 2.98 A)
&rst
ixpk= 3258, nxpk= 1, iat=1004,1001, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 43 ILE QD1 67 MET HA 5.00 (# 3259:1 Preassigned 2.99, 4.03 A)
&rst
ixpk= 3259, nxpk= 1, iat= -1,1001, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 664, 665, 666,
&end
#
# 53 PRO HD- 52 ALA HA 3.00 (# 3267:1 Unique 2.21, 2.28 A)
&rst
ixpk= 3267, nxpk= 1, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 795, 796,
&end
#
# 52 ALA QB 52 ALA HA 3.00 (# 3270:1 Preassigned 2.55, 2.80 A)
&rst
ixpk= 3270, nxpk= 1, iat= -1, 786, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 788, 789, 790,
&end
#
# 41 CYS HB+ 41 CYS HA 3.00 (# 3288:1 Preassigned 2.43, 2.45 A)
# CHANGED TO CYS HB2
&rst
ixpk= 3288, nxpk= 1, iat= 621, 619, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 41 CYS HB+ 41 CYS HA 3.00 (# 3289:1 Preassigned 2.43, 2.45 A)
# CHANGED TO CYS HB2
&rst
ixpk= 3289, nxpk= 1, iat= 621, 619, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 26 HIS HB- 26 HIS HA 3.00 (# 3290:1 Preassigned 2.64, 2.89 A)
&rst
ixpk= 3290, nxpk= 1, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 400, 401,
&end
#
# 26 HIS HB- 26 HIS HA 3.00 (# 3291:1 Preassigned 2.64, 2.89 A)
&rst
ixpk= 3291, nxpk= 1, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 400, 401,
&end
#
# 50 HIS HA 49 ALA HA 3.00 (# 3298:1 Preassigned 3.42, 3.42 A)
# BIN SD seq ha-ha add .5
&rst
ixpk= 3298, nxpk= 1, iat= 762, 752, r1= 1.30, r2= 1.80, r3= 3.60, r4= 3.80, &end
#
# 42 ARG HA 66 THR HA 3.00 (# 3317:1 Preassigned 2.19, 2.19 A)
&rst
ixpk= 3317, nxpk= 1, iat= 629, 987, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 7 TYR HB+ 41 CYS HA 4.00 (# 3320:1 Preassigned 2.94, 3.69 A)
# CHANGED TO HB3
&rst
ixpk= 3320, nxpk= 1, iat= 101, 619, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 50 HIS HB+ 49 ALA HA 4.00 (# 3321:1 Preassigned 4.38, 4.73 A)
# CHANGED TO H50 HB3
&rst
ixpk= 3321, nxpk= 1, iat= 765, 752, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 41 CYS HB- 41 CYS HA 3.00 (# 3322:1 Preassigned 2.43, 2.45 A)
# CHANGED TO CYS HB3
&rst
ixpk= 3322, nxpk= 1, iat= 622, 619, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 40 PRO HB+ 40 PRO HA 4.00 (# 3323:1 Preassigned 2.55, 2.66 A)
&rst
ixpk= 3323, nxpk= 1, iat= -1, 613, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 610, 611,
&end
#
# 40 PRO HG+ 40 PRO HA 5.00 (# 3326:1 Preassigned 3.66, 3.96 A)
# CHANGED TO HG3
&rst
ixpk= 3326, nxpk= 1, iat= 608, 613, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 607, 608,
&end
#
# 0 AMB 1-1:3327 0 AMB 1-2:3327 3.00 (# 3327:1 Double Ambig)
&rst
ixpk= 3327, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 661, 662, 610, 611,
igr2= 987, 613,
&end
#
# 49 ALA QB 49 ALA HA 3.00 (# 3328:1 Preassigned 2.39, 2.64 A)
&rst
ixpk= 3328, nxpk= 1, iat= -1, 752, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 754, 755, 756,
&end
#
# 66 THR HG2 66 THR HA 4.00 (# 3333:1 Preassigned 2.50, 2.95 A)
&rst
ixpk= 3333, nxpk= 1, iat= -1, 987, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 991, 992, 993,
&end
#
# 0 AMB 1-1:3334 0 AMB 1-2:3334 4.00 (# 3334:1 Double Ambig)
&rst
ixpk= 3334, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55,
igr1= 664, 665, 666, 858, 859, 860,
igr2= 987, 752,
&end
#
# 28 THR HB 78 GLN HA 4.00 (# 3337:1 Preassigned 4.11, 4.11 A)
&rst
ixpk= 3337, nxpk= 1, iat= 429,1153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HB 78 GLN HA 4.00 (# 3338:1 Preassigned 4.11, 4.11 A)
&rst
ixpk= 3338, nxpk= 1, iat= 429,1153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 78 GLN HG3 78 GLN HA 4.00 (# 3342:1 Preassigned 2.55, 2.55 A)
&rst
ixpk= 3342, nxpk= 1, iat=1159,1153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 78 GLN HB+ 78 GLN HA 4.00 (# 3343:1 Preassigned 2.22, 2.61 A)
# CHANGED TO HB3
&rst
ixpk= 3343, nxpk= 1, iat= 1156,1153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 78 GLN HB- 78 GLN HA 4.00 (# 3345:1 Preassigned 2.22, 2.61 A)
# CHANGED TO HB2
&rst
ixpk= 3345, nxpk= 1, iat= 1155,1153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HG 78 GLN HA 4.00 (# 3347:1 Preassigned 3.12, 3.12 A)
&rst
ixpk= 3347, nxpk= 1, iat=1175,1153, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 79 LEU HB- 79 LEU HA 4.00 (# 3358:1 Preassigned 2.50, 2.76 A)
# CHANGED TO HB3
&rst
ixpk= 3358, nxpk= 1, iat= 1173,1170, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 79 LEU HG 79 LEU HA 4.00 (# 3359:1 Preassigned 2.68, 2.68 A)
&rst
ixpk= 3359, nxpk= 1, iat=1175,1170, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 57 VAL QG2 79 LEU HA 4.00 (# 3360:1 Preassigned 3.56, 4.50 A)
&rst
ixpk= 3360, nxpk= 1, iat= -1,1170, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 858, 859, 860,
&end
#
# 79 LEU QD2 79 LEU HA 4.00 (# 3361:1 Preassigned 2.22, 3.09 A)
&rst
ixpk= 3361, nxpk= 1, iat= -1,1170, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1181,1182,1183,
&end
#
# 79 LEU QD1 79 LEU HA 4.00 (# 3363:1 Preassigned 4.44, 4.61 A)
&rst
ixpk= 3363, nxpk= 1, iat= -1,1170, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1177,1178,1179,
&end
#
# 28 THR HB 28 THR HA 4.00 (# 3368:1 Preassigned 2.43, 2.43 A)
&rst
ixpk= 3368, nxpk= 1, iat= 429, 427, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 28 THR HG2 28 THR HA 5.00 (# 3373:1 Preassigned 3.09, 3.51 A)
&rst
ixpk= 3373, nxpk= 1, iat= -1, 427, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 431, 432, 433,
&end
#
# 16 THR HB 17 TRP HA 5.00 (# 3393:1 Preassigned 4.60, 4.60 A)
&rst
ixpk= 3393, nxpk= 1, iat= 248, 260, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 29 VAL HA 23 ASP HA 4.00 (# 3426:1 Preassigned 2.55, 2.55 A)
&rst
ixpk= 3426, nxpk= 1, iat= 441, 368, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 97 GLN HA 96 PHE HA 4.00 (# 3431:1 Preassigned 4.26, 4.26 A)
# BIN SD Seq ha-ha add .3
&rst
ixpk= 3431, nxpk= 1, iat=1466,1446, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.70, &end
#
# 97 GLN HA 96 PHE HA 4.00 (# 3432:1 Preassigned 4.26, 4.26 A)
# REMOVED PICKED TWICE
#&rst
# ixpk= 3432, nxpk= 1, iat=1466,1446, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 39 LYS HA 0 AMB 1-2:3635 5.00 (# 3635:1 Single Ambig)
&rst
ixpk= 3635, nxpk= 1, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1018,1033,
&end
#
# 39 LYS HA 0 AMB 1-2:3636 4.00 (# 3636:1 Single Ambig)
&rst
ixpk= 3636, nxpk= 1, iat= 583, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2=1018,1033,
&end
#
# 66 THR HB 68 GLU HA 5.00 (# 3640:1 Unique 3.85, 3.85 A)
&rst
ixpk= 3640, nxpk= 1, iat= 989,1018, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 63 PRO HD+ 62 THR HA 5.00 (# 3645:1 Unique 2.22, 2.28 A)
# CHANGED TO HD3
&rst
ixpk= 3645, nxpk= 1, iat= 945, 931, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 63 PRO HD+ 62 THR HA 5.00 (# 3646:1 Unique 2.22, 2.28 A)
# CHANGED TO HD3
&rst
ixpk= 3646, nxpk= 1, iat= 945, 931, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 66 THR HB 68 GLU HA 5.00 (# 3779:1 Preassigned 3.85, 3.85 A)
&rst
ixpk= 3779, nxpk= 1, iat= 989,1018, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 63 PRO HD- 62 THR HA 4.00 (# 3783:1 Unique 2.22, 2.28 A)
# CHANGED TO HD2
&rst
ixpk= 3783, nxpk= 1, iat= 944, 931, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 62 THR HG2 62 THR HA 4.00 (# 3795:1 Preassigned 3.49, 3.82 A)
&rst
ixpk= 3795, nxpk= 1, iat= -1, 931, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 935, 936, 937,
&end
#
# 13 ALA QB 13 ALA HA 4.00 (# 3809:1 Preassigned 2.25, 2.58 A)
&rst
ixpk= 3809, nxpk= 1, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 196, 197, 198,
&end
#
# 0 AMB 1-1:3813 0 AMB 1-2:3813 5.00 (# 3813:1 Double Ambig)
&rst
ixpk= 3813, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.57, r4= 8.07,
igr1= 513, 514, 515,1259,
igr2=1075,1076,1405,
&end
#
# 85 ILE HA 94 GLN HA 3.00 (# 3820:1 Preassigned 2.53, 2.53 A)
&rst
ixpk= 3820, nxpk= 1, iat=1250,1405, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 94 GLN QG 94 GLN HA 4.00 (# 3824:1 Preassigned 2.27, 2.92 A)
&rst
ixpk= 3824, nxpk= 1, iat= -1,1405, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1410,1411,
&end
#
# 85 ILE QG2 94 GLN HA 5.00 (# 3827:1 Preassigned 3.80, 4.78 A)
&rst
ixpk= 3827, nxpk= 1, iat= -1,1405, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1254,1255,1256,
&end
#
# 81 PRO HB+ 82 GLY HA+ 3.00 (# 3844:1 Preassigned 3.30, 4.23 A)
# CHANGED TO HB3
#&rst
# ixpk= 3844, nxpk= 1, iat= 1209, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
#igr2=1217,1218,
#&end
#
# 18 LYS QB 18 LYS HA 3.00 (# 3851:1 Preassigned 2.10, 2.47 A)
&rst
ixpk= 3851, nxpk= 1, iat= -1, 284, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 286, 287,
&end
#
# 18 LYS HG+ 18 LYS HA 3.00 (# 3852:1 Preassigned 2.85, 3.30 A)
# CHANGED TO HG3
&rst
ixpk= 3852, nxpk= 1, iat= 290, 284, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 18 LYS HG- 18 LYS HA 4.00 (# 3854:1 Preassigned 2.85, 3.30 A)
# CHANGED TO HG2
&rst
ixpk= 3854, nxpk= 1, iat= 289, 284, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB+ 10 CYS HA 3.00 (# 3864:1 Preassigned 2.40, 2.65 A)
# CHANGED TO HB3
&rst
ixpk= 3864, nxpk= 1, iat= 153, 150, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 19 ARG QG 19 ARG HA 3.00 (# 3865:1 Preassigned 2.60, 2.89 A)
&rst
ixpk= 3865, nxpk= 1, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 311, 312,
&end
#
# 20 ALA QB 19 ARG HA 4.00 (# 3866:1 Preassigned 4.28, 4.82 A)
&rst
ixpk= 3866, nxpk= 1, iat= -1, 306, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 332, 333, 334,
&end
#
# 20 ALA HA 19 ARG HA 4.00 (# 3876:1 Preassigned 4.21, 4.21 A)
#BIN add .3
&rst
ixpk= 3876, nxpk= 1, iat= 330, 306, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60, &end
#
# 41 CYS HB+ 10 CYS HA 3.00 (# 3877:1 Preassigned 3.14, 3.31 A)
# CHANGED TO CYS HB2
&rst
ixpk= 3877, nxpk= 1, iat= 621, 150, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr1= 621, 622,
&end
#
# 41 CYS HB- 10 CYS HA 3.00 (# 3884:1 Preassigned 3.14, 3.31 A)
# CHANGED TO CYS HB3
&rst
ixpk= 3884, nxpk= 1, iat= 622, 150, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,
&end
#
# 41 CYS HB- 10 CYS HA 3.00 (# 3885:1 Preassigned 3.14, 3.31 A)
# CHANGED TO CYS HB3
&rst
ixpk= 3885, nxpk= 1, iat= 622, 150, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,
&end
#
# 10 CYS HB+ 10 CYS HA 4.00 (# 3886:1 Preassigned 2.40, 2.65 A)
# CHANGED TO HB3
&rst
ixpk= 3886, nxpk= 1, iat= 153, 150, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 57 VAL HB 57 VAL HA 3.00 (# 3890:1 Preassigned 2.04, 2.04 A)
&rst
ixpk= 3890, nxpk= 1, iat= 852, 850, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 94 GLN QG 85 ILE HA 5.00 (# 3892:1 Unique 3.62, 4.40 A)
&rst
ixpk= 3892, nxpk= 1, iat= -1,1250, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1410,1411,
&end
#
# 19 ARG HB- 19 ARG HA 3.00 (# 3896:1 Preassigned 2.40, 2.74 A)
# CHANGED TO ARG HB2
&rst
ixpk= 3896, nxpk= 1, iat= 308, 306, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 0 AMB 1-1:3897 0 AMB 1-2:3897 3.00 (# 3897:1 Double Ambig)
&rst
ixpk= 3897, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 991, 992, 993, 854, 855, 856,
igr2= 629, 850,
&end
#
# 57 VAL QG2 57 VAL HA 3.00 (# 3899:1 Unique 3.73, 3.91 A)
# SD BIN
&rst
ixpk= 3899, nxpk= 1, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 3.90, r4= 4.20,
igr1= 858, 859, 860,
&end
#
# 36 SER HB+ 36 SER HA 3.00 (# 3906:1 Preassigned 2.30, 2.65 A)
&rst
ixpk= 3906, nxpk= 1, iat= -1, 551, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 553, 554,
&end
#
# 36 SER HB- 36 SER HA 3.00 (# 3907:1 Preassigned 2.30, 2.65 A)
&rst
ixpk= 3907, nxpk= 1, iat= -1, 551, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 553, 554,
&end
#
# 0 AMB 1-1:3909 42 ARG HA 4.00 (# 3909:1 Single Ambig)
&rst
ixpk= 3909, nxpk= 1, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 637, 638, 100, 101,
&end
#
# 7 TYR HB- 42 ARG HA 4.00 (# 3911:1 Unique 4.40, 4.48 A)
# CHANGED TO HB2
&rst
ixpk= 3911, nxpk= 1, iat= 100, 629, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 11 ASP HB- 11 ASP HA 4.00 (# 3912:1 Preassigned 2.58, 2.84 A)
&rst
ixpk= 3912, nxpk= 1, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 162, 163,
&end
#
# 64 ASN HB+ 64 ASN HA 3.00 (# 3914:1 Preassigned 2.23, 2.66 A)
# CHANGED TO HB3
&rst
ixpk= 3914, nxpk= 1, iat= 962, 959, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 64 ASN HB+ 64 ASN HA 3.00 (# 3915:1 Preassigned 2.23, 2.66 A)
# CHANGED TO HB3
&rst
ixpk= 3915, nxpk= 1, iat= 962, 959, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 64 ASN HB- 64 ASN HA 3.00 (# 3916:1 Preassigned 2.23, 2.66 A)
# CHANGED TO HB2
&rst
ixpk= 3916, nxpk= 1, iat= 961, 959, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 65 PRO QB 65 PRO HA 3.00 (# 3918:1 Unique 2.12, 2.46 A)
&rst
ixpk= 3918, nxpk= 1, iat= -1, 981, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 978, 979,
&end
#
# 42 ARG QB 42 ARG HA 3.00 (# 3921:1 Unique 2.28, 2.63 A)
&rst
ixpk= 3921, nxpk= 1, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 631, 632,
&end
#
# 62 THR HG2 65 PRO HA 4.00 (# 3923:1 Preassigned 3.83, 4.88 A)
&rst
ixpk= 3923, nxpk= 1, iat= -1, 981, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 935, 936, 937,
&end
#
# 37 GLY H 36 SER HA 3.00 (# 3931:1 Preassigned 3.00, 3.00 A)
# BIN 3.2
&rst
ixpk= 3931, nxpk= 1, iat= 560, 551, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.50, &end
#
# 66 THR HB 42 ARG HA 4.00 (# 3935:1 Preassigned 3.75, 3.75 A)
&rst
ixpk= 3935, nxpk= 1, iat= 989, 629, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 66 THR HB 42 ARG HA 4.00 (# 3936:1 Preassigned 3.75, 3.75 A)
&rst
ixpk= 3936, nxpk= 1, iat= 989, 629, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 27 ASP HB2 27 ASP HA 3.00 (# 3938:1 Preassigned 3.01, 3.01 A)
&rst
ixpk= 3938, nxpk= 1, iat= 417, 415, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 27 ASP HB2 27 ASP HA 3.00 (# 3939:1 Preassigned 3.01, 3.01 A)
&rst
ixpk= 3939, nxpk= 1, iat= 417, 415, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 85 ILE HG12 85 ILE HA 3.00 (# 3942:1 Preassigned 3.13, 3.13 A)
&rst
ixpk= 3942, nxpk= 1, iat=1258,1250, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 86 ILE HG1- 85 ILE HA 4.00 (# 3944:1 Preassigned 3.87, 4.47 A)
# CHANGED TO HG12
&rst
ixpk= 3944, nxpk= 1, iat= 1277,1250, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 14 LYS HB+ 14 LYS HA 3.00 (# 3967:1 Preassigned 2.40, 2.69 A)
# CHANGED TO HB3
&rst
ixpk= 3967, nxpk= 1, iat= 207, 204, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 14 LYS HB- 14 LYS HA 3.00 (# 3969:1 Preassigned 2.40, 2.69 A)
# CHANGED TO LYS HB2
&rst
ixpk= 3969, nxpk= 1, iat= 206, 204, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 85 ILE HG13 85 ILE HA 3.00 (# 3970:1 Preassigned 2.29, 2.29 A)
&rst
ixpk= 3970, nxpk= 1, iat=1259,1250, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 14 LYS HG+ 14 LYS HA 3.00 (# 3974:1 Preassigned 3.37, 3.73 A)
&rst
ixpk= 3974, nxpk= 1, iat= -1, 204, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 209, 210,
&end
#
# 11 ASP HB+ 11 ASP HA 3.00 (# 3997:1 Preassigned 2.58, 2.84 A)
&rst
ixpk= 3997, nxpk= 1, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 11 ASP HB+ 11 ASP HA 3.00 (# 3998:1 Preassigned 2.58, 2.84 A)
&rst
ixpk= 3998, nxpk= 1, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 11 ASP HB- 11 ASP HA 3.00 (# 3999:1 Preassigned 2.58, 2.84 A)
&rst
ixpk= 3999, nxpk= 1, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 162, 163,
&end
#
# 12 LYS QG 11 ASP HA 4.00 (# 4003:1 Preassigned 3.82, 4.07 A)
&rst
ixpk= 4003, nxpk= 1, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 177, 178,
&end
#
# 12 LYS QG 11 ASP HA 4.00 (# 4004:1 Preassigned 3.82, 4.07 A)
&rst
ixpk= 4004, nxpk= 1, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1= 177, 178,
&end
#
# 12 LYS HA 11 ASP HA 4.00 (# 4006:1 Preassigned 4.34, 4.34 A)
# BIN 4.5
&rst
ixpk= 4006, nxpk= 1, iat= 172, 160, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80, &end
#
# 16 THR HG2 16 THR HA 3.00 (# 4010:1 Preassigned 2.63, 3.23 A)
&rst
ixpk= 4010, nxpk= 1, iat= -1, 246, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 250, 251, 252,
&end
#
# 16 THR HB 16 THR HA 3.00 (# 4018:1 Preassigned 2.41, 2.41 A)
&rst
ixpk= 4018, nxpk= 1, iat= 248, 246, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 15 PHE HB2 16 THR HA 5.00 (# 4024:1 Preassigned 4.65, 4.65 A)
&rst
ixpk= 4024, nxpk= 1, iat= 228, 246, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU QD2 16 THR HA 3.00 (# 4025:1 Preassigned 2.72, 3.53 A)
&rst
ixpk= 4025, nxpk= 1, iat= -1, 246, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1358,1359,1360,
&end
#
# 30 VAL QG1 29 VAL HA 4.00 (# 4036:1 Unique 3.66, 4.59 A)
&rst
ixpk= 4036, nxpk= 1, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 75 ILE QG2 75 ILE HA 3.00 (# 4037:1 Unique 2.70, 3.24 A)
&rst
ixpk= 4037, nxpk= 1, iat= -1,1102, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1106,1107,1108,
&end
#
# 29 VAL QG2 29 VAL HA 3.00 (# 4038:1 Preassigned 2.52, 3.06 A)
&rst
ixpk= 4038, nxpk= 1, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 449, 450, 451,
&end
#
# 29 VAL QG1 29 VAL HA 3.00 (# 4039:1 Preassigned 2.38, 2.98 A)
&rst
ixpk= 4039, nxpk= 1, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 445, 446, 447,
&end
#
# 63 PRO HD- 62 THR HB 4.00 (# 4044:1 Unique 3.29, 3.84 A)
# CHANGED TO HD2
&rst
ixpk= 4044, nxpk= 1, iat= 944, 933, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 62 THR HG2 62 THR HB 3.00 (# 4046:1 Preassigned 2.05, 2.51 A)
&rst
ixpk= 4046, nxpk= 1, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 935, 936, 937,
&end
#
# 42 ARG QD 5 LEU HA 5.00 (# 4059:1 Preassigned 4.25, 4.73 A)
&rst
ixpk= 4059, nxpk= 1, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 637, 638,
&end
#
# 9 MET HG+ 8 THR HA 3.00 (# 4060:1 Preassigned 3.08, 3.98 A)
# CHANGED TO HG2
&rst
ixpk= 4060, nxpk= 1, iat= 138, 119, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 48 VAL HB 53 PRO HA 3.00 (# 4061:1 Unique 2.46, 2.46 A)
&rst
ixpk= 4061, nxpk= 1, iat= 738, 804, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 30 VAL HB 31 MET HA 3.00 (# 4062:1 Preassigned 3.93, 3.93 A)
# BIN to 4
&rst
ixpk= 4062, nxpk= 1, iat= 459, 473, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 19 ARG HB+ 31 MET HA 3.00 (# 4064:1 Preassigned 3.03, 3.52 A)
# CHANGED TO ARG HB3
&rst
ixpk= 4064, nxpk= 1, iat= 309, 473, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 8 THR HG2 8 THR HA 3.00 (# 4066:1 Preassigned 2.53, 3.18 A)
&rst
ixpk= 4066, nxpk= 1, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 123, 124, 125,
&end
#
# 48 VAL QG1 53 PRO HA 3.00 (# 4067:1 Unique 3.12, 3.90 A)
&rst
ixpk= 4067, nxpk= 1, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 740, 741, 742,
&end
#
# 48 VAL QG2 53 PRO HA 3.00 (# 4068:1 Unique 2.45, 3.03 A)
&rst
ixpk= 4068, nxpk= 1, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 744, 745, 746,
&end
#
# 8 THR HB 8 THR HA 3.00 (# 4077:1 Unique 2.42, 2.42 A)
&rst
ixpk= 4077, nxpk= 1, iat= 121, 119, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 63 PRO HD- 62 THR HB 3.00 (# 4078:1 Unique 3.29, 3.84 A)
# CHANGED TO HD2
# BIN TO 4.0
&rst
ixpk= 4078, nxpk= 1, iat= 944, 933, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 20 ALA HA 31 MET HA 4.00 (# 4079:1 Preassigned 4.15, 4.15 A)
# CHANGE ASSIGNMENT to P53HA to HD3
&rst
ixpk= 4079, nxpk= 1, iat= 804, 796, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 42 ARG QD 5 LEU HA 5.00 (# 4080:1 Preassigned 4.25, 4.73 A)
&rst
ixpk= 4080, nxpk= 1, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 637, 638,
&end
#
# 31 MET HG+ 31 MET HA 4.00 (# 4081:1 Preassigned 3.60, 3.79 A)
# CHANGED TO MET HG2
&rst
ixpk= 4081, nxpk= 1, iat= 478, 473, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 90 GLU HB+ 90 GLU HA 3.00 (# 4083:1 Preassigned 2.52, 2.78 A)
# CHANGED TO HB3
&rst
ixpk= 4083, nxpk= 1, iat= 1335,1332, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 0 AMB 1-1:4084 0 AMB 1-2:4084 4.00 (# 4084:1 Double Ambig)
&rst
ixpk= 4084, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16,
igr1= 978, 979, 478, 479,
igr2=1102, 473,
&end
#
# 0 AMB 1-1:4085 0 AMB 1-2:4085 4.00 (# 4085:1 Double Ambig)
&rst
ixpk= 4085, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16,
igr1= 978, 979, 478, 479,
igr2=1102, 473,
&end
#
# 31 MET HB- 31 MET HA 3.00 (# 4087:1 Preassigned 2.41, 2.49 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 4087, nxpk= 1, iat= 476, 473, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 75 ILE HG1+ 75 ILE HA 3.00 (# 4088:1 Preassigned 1.94, 2.40 A)
# CHANGE TO HG13
# BIN
&rst
ixpk= 4088, nxpk= 1, iat= 1111,1102, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.50,
&end
#
# 37 GLY HA- 37 GLY H 3.00 (# 4097:1 Preassigned 2.71, 2.90 A)
# CHANGED TO HA3
&rst
ixpk= 4097, nxpk= 1, iat= 563, 560, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 75 ILE HG1- 75 ILE HA 3.00 (# 4102:1 Preassigned 1.94, 2.40 A)
# CHANGE TO HG13
&rst
ixpk= 4102, nxpk= 1, iat= 1110,1102, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 75 ILE QD1 75 ILE HA 3.00 (# 4103:1 Preassigned 3.63, 4.09 A)
# BIN METHY SD 3.6 to 4.0
&rst
ixpk= 4103, nxpk= 1, iat= -1,1102, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.50,
igr1=1113,1114,1115,
&end
#
# 37 GLY HA- 37 GLY H 3.00 (# 4115:1 Preassigned 2.71, 2.90 A)
# CHANGED TO HA3
&rst
ixpk= 4115, nxpk= 1, iat= 563, 560, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 90 GLU HB- 90 GLU HA 3.00 (# 4117:1 Preassigned 2.52, 2.78 A)
# CHANGED TO HB2
&rst
ixpk= 4117, nxpk= 1, iat= 1334,1332, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 5 LEU QD2 5 LEU HA 4.00 (# 4120:1 Preassigned 4.48, 4.75 A)
&rst
ixpk= 4120, nxpk= 1, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 76, 77, 78,
&end
#
# 0 AMB 1-1:4123 0 AMB 1-2:4123 5.00 (# 4123:1 Double Ambig)
&rst
ixpk= 4123, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24,
igr1= 553, 554,1325,
igr2= 560,1332,
&end
#
# 6 THR HG2 6 THR HA 3.00 (# 4129:1 Preassigned 2.73, 3.20 A)
&rst
ixpk= 4129, nxpk= 1, iat= -1, 84, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 88, 89, 90,
&end
#
# 63 PRO HD+ 63 PRO HA 5.00 (# 4133:1 Unique 2.93, 3.44 A)
# CHANGED TO HD3
&rst
ixpk= 4133, nxpk= 1, iat= 945, 953, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 63 PRO HG2 63 PRO HA 3.00 (# 4135:1 Unique 3.71, 3.71 A)
# CHANGE TO HG3= atom 948
&rst
ixpk= 4135, nxpk= 1, iat= 948, 953, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 78 GLN HB- 28 THR HB 3.00 (# 4136:1 Unique 2.91, 3.71 A)
# CHANGED TO HB2
&rst
ixpk= 4136, nxpk= 1, iat= 1155, 429, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 60 LEU HB+ 63 PRO HA 4.00 (# 4137:1 Preassigned 3.80, 4.19 A)
# CHANGED TO L60 HB2
&rst
ixpk= 4137, nxpk= 1, iat= 895, 953, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HG- 21 PRO HA 4.00 (# 4138:1 Unique 2.81, 3.33 A)
# CHANGED TO HG2
&rst
ixpk= 4138, nxpk= 1, iat= 342, 348, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 61 ILE QD1 28 THR HB 5.00 (# 4139:1 Unique 4.55, 4.93 A)
&rst
ixpk= 4139, nxpk= 1, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1= 923, 924, 925,
&end
#
# 97 GLN HB- 97 GLN HA 3.00 (# 4150:1 Preassigned 2.18, 2.51 A)
# CHANGED TO HB3
&rst
ixpk= 4150, nxpk= 1, iat= 1469,1466, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 81 PRO HA 97 GLN HA 4.00 (# 4156:1 Preassigned 4.22, 4.22 A)
# BIN 4.3
&rst
ixpk= 4156, nxpk= 1, iat=1211,1466, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60, &end
#
# 31 MET HB+ 21 PRO HA 3.00 (# 4176:1 Preassigned 2.39, 2.99 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 4176, nxpk= 1, iat= 475, 348, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 76 GLU QG 28 THR HB 3.00 (# 4177:1 Preassigned 2.14, 2.64 A)
&rst
ixpk= 4177, nxpk= 1, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1126,1127,
&end
#
# 78 GLN HB+ 28 THR HB 5.00 (# 4180:1 Preassigned 2.91, 3.71 A)
# CHANGED TO HB3
&rst
ixpk= 4180, nxpk= 1, iat= 1156, 429, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 31 MET HB- 21 PRO HA 3.00 (# 4181:1 Preassigned 2.39, 2.99 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 4181, nxpk= 1, iat= 476, 348, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 21 PRO HG+ 21 PRO HA 3.00 (# 4182:1 Unique 2.81, 3.33 A)
# CHANGED TO HG3
&rst
ixpk= 4182, nxpk= 1, iat= 343, 348, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 0 AMB 1-1:4184 0 AMB 1-2:4184 3.00 (# 4184:1 Double Ambig)
&rst
ixpk= 4184, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1= 345, 346, 431, 432, 433,
igr2= 348, 429,
&end
#
# 29 VAL QG2 97 GLN HA 3.00 (# 4188:1 Unique 4.37, 4.84 A)
# BIN methyl to 4.5
&rst
ixpk= 4188, nxpk= 1, iat= -1,1466, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00,
igr1= 449, 450, 451,
&end
#
# 22 THR HB 21 PRO HA 4.00 (# 4203:1 Preassigned 4.45, 4.45 A)
# BIN 4.5
&rst
ixpk= 4203, nxpk= 1, iat= 356, 348, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 56 ASP HB+ 55 VAL HA 4.00 (# 4204:1 Preassigned 4.37, 4.42 A)
# CHANGED TO D56 HB2
# BIN 4.3
&rst
ixpk= 4204, nxpk= 1, iat= 840, 822, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.60,
&end
#
# 0 AMB 1-1:4205 55 VAL HA 4.00 (# 4205:1 Single Ambig)
&rst
ixpk= 4205, nxpk= 1, iat= -1, 822, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 840, 841, 812, 813,
&end
#
# 54 ASP HB- 55 VAL HA 4.00 (# 4206:1 Preassigned 4.43, 4.66 A)
# CHANGED TO D54 HB2
&rst
ixpk= 4206, nxpk= 1, iat= 812, 822, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 97 GLN HB+ 97 GLN HA 3.00 (# 4207:1 Unique 2.18, 2.51 A)
# CHANGED TO HB2
&rst
ixpk= 4207, nxpk= 1, iat= 1468,1466, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.00,
&end
#
# 8 THR HG2 8 THR HB 3.00 (# 4208:1 Preassigned 2.26, 2.56 A)
&rst
ixpk= 4208, nxpk= 1, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 123, 124, 125,
&end
#
# 55 VAL QQG 55 VAL HA 3.00 (# 4211:1 Preassigned 2.36, 3.07 A)
&rst
ixpk= 4211, nxpk= 1, iat= -1, 822, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 826, 827, 828, 830, 831, 832,
&end
#
# 29 VAL QG1 21 PRO HA 3.00 (# 4213:1 Preassigned 3.46, 3.99 A)
&rst
ixpk= 4213, nxpk= 1, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 445, 446, 447,
&end
#
# 38 THR HB 39 LYS HA 3.00 (# 4224:1 Preassigned 3.27, 3.27 A)
# BIN add .3
&rst
ixpk= 4224, nxpk= 1, iat= 571, 583, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.60, &end
#
# 0 AMB 1-1:4227 0 AMB 1-2:4227 3.00 (# 4227:1 Double Ambig)
&rst
ixpk= 4227, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1349,1350, 895, 896,
igr2=1347, 893,
&end
#
# 91 LEU QD1 91 LEU HA 3.00 (# 4228:1 Preassigned 2.34, 3.09 A)
&rst
ixpk= 4228, nxpk= 1, iat= -1,1347, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1354,1355,1356,
&end
#
# 91 LEU QD2 91 LEU HA 3.00 (# 4229:1 Preassigned 4.42, 4.54 A)
# BIN Me add 1Ang
&rst
ixpk= 4229, nxpk= 1, iat= -1,1347, r1= 1.30, r2= 1.80, r3= 4.60, r4= 5.10,
igr1=1358,1359,1360,
&end
#
# 77 MET HB+ 60 LEU HA 3.00 (# 4234:1 Preassigned 2.30, 2.70 A)
# CHANGED TO HB3
&rst
ixpk= 4234, nxpk= 1, iat= 1138, 893, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 60 LEU HB+ 60 LEU HA 3.00 (# 4235:1 Preassigned 2.57, 2.74 A)
# CHANGED TO L60 HB2
&rst
ixpk= 4235, nxpk= 1, iat= 895, 893, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 60 LEU HG 60 LEU HA 3.00 (# 4236:1 Preassigned 2.51, 2.51 A)
&rst
ixpk= 4236, nxpk= 1, iat= 898, 893, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 92 LYS HB- 91 LEU HA 3.00 (# 4237:1 Unique 4.19, 4.83 A)
# CHANGED TO HB2
# Bin SD
#&rst
# ixpk= 4237, nxpk= 1, iat= 1368,1347, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
#&end
#
# 39 LYS HB- 39 LYS HA 3.00 (# 4238:1 Preassigned 2.12, 2.60 A)
# CHANGED TO LYS39 HB3
&rst
ixpk= 4238, nxpk= 1, iat= 586, 583, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.37,
&end
#
# 14 LYS HG- 37 GLY HA+ 4.00 (# 4239:1 Preassigned 3.39, 4.22 A)
# CHANGED TO HA2
&rst
ixpk= 4239, nxpk= 1, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.84,
igr1= 209, 210,
&end
#
# 87 TYR HB- 86 ILE HA 4.00 (# 4249:1 Unique 4.02, 4.68 A)
# CHANGED TO HB2
&rst
ixpk= 4249, nxpk= 1, iat= 1290,1269, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.49,
&end
#
# 0 AMB 1-1:4250 0 AMB 1-2:4250 3.00 (# 4250:1 Double Ambig)
&rst
ixpk= 4250, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 585, 586,1138,1139,
igr2= 583, 893,
&end
#
# 47 ALA QB 86 ILE HA 3.00 (# 4251:1 Preassigned 2.94, 3.52 A)
&rst
ixpk= 4251, nxpk= 1, iat= -1,1269, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 728, 729, 730,
&end
#
# 0 AMB 1-1:4252 86 ILE HA 3.00 (# 4252:1 Single Ambig)
&rst
ixpk= 4252, nxpk= 1, iat= -1,1269, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42,
igr1=1273,1274,1275,1277,1278,
&end
#
# 86 ILE QD1 86 ILE HA 4.00 (# 4254:1 Preassigned 4.32, 4.65 A)
&rst
ixpk= 4254, nxpk= 1, iat= -1,1269, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1280,1281,1282,
&end
#
# 87 TYR HB- 86 ILE HA 4.00 (# 4259:1 Unique 4.02, 4.68 A)
# CHANGED TO HB2
&rst
ixpk= 4259, nxpk= 1, iat= 1290,1269, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE HG1+ 86 ILE HA 3.00 (# 4263:1 Preassigned 2.63, 2.93 A)
# CHANGED TO HG13
# BIN 3.2
&rst
ixpk= 4263, nxpk= 1, iat= 1278,1269, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.50,
&end
#
# 44 PRO HG+ 89 GLY HA3 3.00 (# 4279:1 Preassigned 2.92, 3.25 A)
# CHANGED TO HG3
# BIN 3.5
&rst
ixpk= 4279, nxpk= 1, iat= 675,1326, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 12 LYS QB 0 AMB 1-2:4281 3.00 (# 4281:1 Single Ambig)
&rst
ixpk= 4281, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 174, 175,
igr2= 172,1326,
&end
#
# 44 PRO HG- 89 GLY HA3 3.00 (# 4282:1 Preassigned 2.92, 3.25 A)
# CHANGE TO HG2
&rst
ixpk= 4282, nxpk= 1, iat= 674,1326, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 68 GLU QB 72 GLY HA- 3.00 (# 4283:1 Unique 2.65, 3.73 A)
# CHANGED TO HB2
# CHANGED TO HA2
&rst
ixpk= 4283, nxpk= 1, iat= 1020, 1068, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 39 LYS HB+ 39 LYS HA 3.00 (# 4284:1 Unique 2.12, 2.60 A)
# CHANGED TO LYS39 HB2
&rst
ixpk= 4284, nxpk= 1, iat= 585, 583, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 40 PRO HB+ 39 LYS HA 5.00 (# 4294:1 Preassigned 4.67, 4.75 A)
&rst
ixpk= 4294, nxpk= 1, iat= -1, 583, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 610, 611,
&end
#
# 12 LYS QB 12 LYS HA 3.00 (# 4296:1 Preassigned 2.54, 2.82 A)
&rst
ixpk= 4296, nxpk= 1, iat= -1, 172, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 174, 175,
&end
#
# 16 THR HG2 16 THR HB 3.00 (# 4317:1 Preassigned 2.51, 2.73 A)
&rst
ixpk= 4317, nxpk= 1, iat= -1, 248, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 250, 251, 252,
&end
#
# 87 TYR HB+ 88 VAL HA 3.00 (# 4333:1 Unique 3.55, 3.96 A)
# CHANGED TO HB3
# BIN 3.2
&rst
ixpk= 4333, nxpk= 1, iat= 1291,1309, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.50,
&end
#
# 79 LEU HG 58 ALA HA 3.00 (# 4336:1 Preassigned 2.72, 2.72 A)
&rst
ixpk= 4336, nxpk= 1, iat=1175, 866, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 79 LEU HG 58 ALA HA 3.00 (# 4337:1 Preassigned 2.72, 2.72 A)
&rst
ixpk= 4337, nxpk= 1, iat=1175, 866, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 45 VAL QG2 88 VAL HA 3.00 (# 4339:1 Unique 3.40, 4.22 A)
&rst
ixpk= 4339, nxpk= 1, iat= -1,1309, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 694, 695, 696,
&end
#
# 99 GLY HA3 98 LYS HA 3.00 (# 4344:1 Preassigned 2.16, 2.16 A)
&rst
ixpk= 4344, nxpk= 1, iat=1506,1483, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 81 PRO HB+ 98 LYS HA 3.00 (# 4346:1 Unique 3.78, 4.32 A)
# CHANGED TO HB3
&rst
ixpk= 4346, nxpk= 1, iat= 1209,1483, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.57,
&end
#
# 66 THR HG2 66 THR HB 3.00 (# 4348:1 Preassigned 2.48, 2.71 A)
&rst
ixpk= 4348, nxpk= 1, iat= -1, 989, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 991, 992, 993,
&end
#
# 99 GLY HA2 98 LYS HA 4.00 (# 4361:1 Preassigned 3.55, 3.55 A)
&rst
ixpk= 4361, nxpk= 1, iat=1505,1483, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 98 LYS QB 98 LYS HA 3.00 (# 4364:1 Preassigned 2.53, 2.76 A)
&rst
ixpk= 4364, nxpk= 1, iat= -1,1483, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1485,1486,
&end
#
# 77 MET HB- 58 ALA HA 4.00 (# 4365:1 Preassigned 3.38, 4.24 A)
# CHANGED TO HB2
&rst
ixpk= 4365, nxpk= 1, iat= 1138, 866, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 60 LEU HB- 61 ILE HA 4.00 (# 4366:1 Preassigned 4.43, 4.97 A)
# CHANGED TO L60 HB3
# BIN to 5.0
&rst
ixpk= 4366, nxpk= 1, iat= 896, 912, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
&end
#
# 98 LYS HG- 98 LYS HA 4.00 (# 4367:1 Preassigned 2.22, 2.55 A)
# CHANGED TO HG3
&rst
ixpk= 4367, nxpk= 1, iat= 1489,1483, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 61 ILE HG12 61 ILE HA 3.00 (# 4368:1 Preassigned 3.23, 3.23 A)
# BIN 3.4
&rst
ixpk= 4368, nxpk= 1, iat= 920, 912, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.70, &end
#
# 0 AMB 1-1:4369 0 AMB 1-2:4369 3.00 (# 4369:1 Double Ambig)
&rst
ixpk= 4369, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1=1177,1178,1179, 661, 662,
igr2= 866, 989,
&end
#
# 79 LEU QD2 58 ALA HA 4.00 (# 4370:1 Preassigned 2.20, 2.66 A)
&rst
ixpk= 4370, nxpk= 1, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1181,1182,1183,
&end
#
# 44 PRO HD2 88 VAL HA 3.00 (# 4383:1 Unique 3.41, 3.41 A)
# BIN 3.5
&rst
ixpk= 4383, nxpk= 1, iat= 671,1309, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80, &end
#
# 87 TYR HB- 88 VAL HA 4.00 (# 4387:1 Preassigned 3.55, 3.96 A)
# CHANGED TO HB2
&rst
ixpk= 4387, nxpk= 1, iat= 1290,1309, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 44 PRO HG+ 88 VAL HA 3.00 (# 4388:1 Preassigned 3.07, 3.94 A)
# CHANGED TO HG3
#&rst
# ixpk= 4388, nxpk= 1, iat= 675,1309, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
#&end
#
# 98 LYS QD 98 LYS HA 4.00 (# 4389:1 Preassigned 4.39, 4.58 A)
&rst
ixpk= 4389, nxpk= 1, iat= -1,1483, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1491,1492,
&end
#
# 88 VAL QG2 88 VAL HA 3.00 (# 4391:1 Preassigned 2.42, 3.14 A)
&rst
ixpk= 4391, nxpk= 1, iat= -1,1309, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1317,1318,1319,
&end
#
# 43 ILE QG2 88 VAL HA 3.00 (# 4392:1 Preassigned 3.23, 4.04 A)
&rst
ixpk= 4392, nxpk= 1, iat= -1,1309, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 657, 658, 659,
&end
#
# 40 PRO HD2 38 THR HB 4.00 (# 4401:1 Unique 4.65, 4.65 A)
&rst
ixpk= 4401, nxpk= 1, iat= 604, 571, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 38 THR HG2 38 THR HB 3.00 (# 4403:1 Preassigned 2.41, 2.73 A)
&rst
ixpk= 4403, nxpk= 1, iat= -1, 571, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 573, 574, 575,
&end
#
# 41 CYS HB- 38 THR HB 5.00 (# 4410:1 Unique 3.52, 4.36 A)
# CHANGED TO CYS HB3
&rst
ixpk= 4410, nxpk= 1, iat= 622, 571, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 14 LYS HB- 36 SER HB+ 4.00 (# 4422:1 Unique 2.85, 4.43 A)
# CHANGED TO LYS HB2
&rst
ixpk= 4422, nxpk= 1, iat= 206, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr2= 553, 554,
&end
#
# 30 VAL QG1 24 SER HA 4.00 (# 4423:1 Preassigned 3.50, 4.14 A)
&rst
ixpk= 4423, nxpk= 1, iat= -1, 380, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 461, 462, 463,
&end
#
# 30 VAL QG2 24 SER HA 3.00 (# 4424:1 Preassigned 2.89, 3.65 A)
&rst
ixpk= 4424, nxpk= 1, iat= -1, 380, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 465, 466, 467,
&end
#
# 61 ILE HB 61 ILE HA 3.00 (# 4435:1 Preassigned 2.96, 2.96 A)
&rst
ixpk= 4435, nxpk= 1, iat= 914, 912, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 61 ILE QG2 61 ILE HA 3.00 (# 4436:1 Preassigned 2.55, 3.20 A)
&rst
ixpk= 4436, nxpk= 1, iat= -1, 912, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 916, 917, 918,
&end
#
# 61 ILE QD1 61 ILE HA 3.00 (# 4437:1 Preassigned 2.20, 2.78 A)
&rst
ixpk= 4437, nxpk= 1, iat= -1, 912, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 923, 924, 925,
&end
#
# 14 LYS HB- 36 SER HB+ 3.00 (# 4470:1 Unique 2.85, 4.43 A)
# CHANGED TO LYS HB2
# BIN 4
&rst
ixpk= 4470, nxpk= 1, iat= 206, 553, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 30 VAL QG2 22 THR HB 4.00 (# 4471:1 Unique 4.08, 4.93 A)
# BIN 5
&rst
ixpk= 4471, nxpk= 1, iat= -1, 356, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.30,
igr1= 465, 466, 467,
&end
#
# 81 PRO HG+ 99 GLY HA2 3.00 (# 4495:1 Unique 4.40, 4.40 A)
# CHANGED TO HG2
#&rst
# ixpk= 4495, nxpk= 1, iat= 1205,1505, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
#&end
#
# 82 GLY HA- 81 PRO HA 5.00 (# 4504:1 Preassigned 3.78, 4.04 A)
# CHANGED TO HA3
&rst
ixpk= 4504, nxpk= 1, iat= 1218,1211, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 81 PRO HD3 81 PRO HA 3.00 (# 4545:1 Unique 3.16, 3.16 A)
# BIN add .5
&rst
ixpk= 4545, nxpk= 1, iat=1203,1211, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.70, &end
#
# 82 GLY HA- 81 PRO HA 4.00 (# 4546:1 Preassigned 3.78, 4.04 A)
# CHANGED TO HA3
&rst
ixpk= 4546, nxpk= 1, iat= 1218,1211, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 82 GLY HA- 81 PRO HA 4.00 (# 4547:1 Preassigned 3.78, 4.04 A)
# CHANGED TO HA3
&rst
ixpk= 4547, nxpk= 1, iat= 1218,1211, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 97 GLN QG 81 PRO HA 3.00 (# 4549:1 Preassigned 2.13, 2.61 A)
&rst
ixpk= 4549, nxpk= 1, iat= -1,1211, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1471,1472,
&end
#
# 81 PRO HB+ 81 PRO HA 3.00 (# 4551:1 Preassigned 2.49, 2.80 A)
# CHANGED TO HB3
&rst
ixpk= 4551, nxpk= 1, iat= 1209,1211, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 81 PRO HB+ 81 PRO HA 3.00 (# 4552:1 Preassigned 2.49, 2.80 A)
# CHANGED TO HB3
&rst
ixpk= 4552, nxpk= 1, iat= 1209,1211, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 81 PRO HG- 81 PRO HA 3.00 (# 4554:1 Preassigned 2.46, 3.00 A)
# CHANGED TO HG3
&rst
ixpk= 4554, nxpk= 1, iat= 1206,1211, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 97 GLN HB- 81 PRO HA 3.00 (# 4555:1 Unique 2.11, 2.87 A)
# CHANGED TO HB3
&rst
ixpk= 4555, nxpk= 1, iat= 1469,1211, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 98 LYS HG- 99 GLY HA3 4.00 (# 4619:1 Preassigned 3.25, 3.95 A)
# CHANGED TO HG3
&rst
ixpk= 4619, nxpk= 1, iat= 1489,1506, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 81 PRO HB+ 99 GLY HA3 3.00 (# 4638:1 Unique 4.83, 5.00 A)
# CHANGED TO HB3
# BIN TO 3.5
&rst
ixpk= 4638, nxpk= 1, iat= 1209,1506, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 81 PRO HG- 99 GLY HA3 4.00 (# 4641:1 Unique 2.66, 2.78 A)
# CHANGED TO HG3
&rst
ixpk= 4641, nxpk= 1, iat= 1206,1506, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 81 PRO HG- 99 GLY HA3 4.00 (# 4642:1 Unique 2.66, 2.78 A)
# CHANGED TO HG3
&rst
ixpk= 4642, nxpk= 1, iat= 1206,1506, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 53 PRO HB+ 53 PRO HD+ 3.00 (# 4831:1 Unique 2.78, 3.64 A)
&rst
ixpk= 4831, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 801, 802,
igr2= 795, 796,
&end
#
# 66 THR HG2 4 GLY HA- 4.00 (# 4869:1 Preassigned 2.55, 3.92 A)
&rst
ixpk= 4869, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 991, 992, 993,
igr2= 58, 59,
&end
#
# 67 MET QG 73 GLY HA- 4.00 (# 4956:1 Unique 2.06, 3.29 A)
# CHANGED TO HA2
&rst
ixpk= 4956, nxpk= 1, iat= -1, 1075, r1= 1.30, r2= 1.80, r3= 4.60, r4= 5.50,
igr1=1006,1007,
&end
#
# 63 PRO HG3 63 PRO HD- 4.00 (# 4957:1 Unique 2.54, 2.65 A)
# CHANGED TO HD2
&rst
ixpk= 4957, nxpk= 1, iat= 948, 944, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 63 PRO HG3 63 PRO HD- 5.00 (# 4958:1 Unique 2.54, 2.65 A)
# CHANGED TO HD2
&rst
ixpk= 4958, nxpk= 1, iat= 948, 944, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
&end
#
# 33 VAL QG2 73 GLY HA- 3.00 (# 4965:1 Preassigned 2.51, 3.65 A)
# CHANGED TO HA2
&rst
ixpk= 4965, nxpk= 1, iat= -1, 1075, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 513, 514, 515,
&end
#
# 43 ILE QD1 73 GLY HA- 3.00 (# 4967:1 Preassigned 2.04, 3.44 A)
# CHANGED TO HA2
&rst
ixpk= 4967, nxpk= 1, iat= -1, 1075, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,
igr1= 664, 665, 666,
&end
#
# 10 CYS HB- 43 ILE HA 4.00 (# 4975:1 Preassigned 3.13, 3.80 A)
# CHANGED TO HB2
&rst
ixpk= 4975, nxpk= 1, iat= 152, 653, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 44 PRO HD3 43 ILE HA 3.00 (# 5012:1 Unique 2.04, 2.04 A)
&rst
ixpk= 5012, nxpk= 1, iat= 672, 653, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 10 CYS HB+ 43 ILE HA 4.00 (# 5015:1 Preassigned 3.13, 3.80 A)
# CHANGED TO HB3
&rst
ixpk= 5015, nxpk= 1, iat= 153, 653, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 10 CYS HB+ 43 ILE HA 5.00 (# 5016:1 Preassigned 3.13, 3.80 A)
# CHANGED TO HB3
&rst
ixpk= 5016, nxpk= 1, iat= 153, 653, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 10 CYS HB+ 43 ILE HA 5.00 (# 5017:1 Preassigned 3.13, 3.80 A)
# CHANGED TO HB3
&rst
ixpk= 5017, nxpk= 1, iat= 153, 653, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 44 PRO HG+ 43 ILE HA 4.00 (# 5019:1 Preassigned 4.37, 4.44 A)
# CHANGED TO HG3
# BIN 4.5
&rst
ixpk= 5019, nxpk= 1, iat= 675, 653, r1= 1.30, r2= 1.80, r3= 4.50, r4= 4.80,
&end
#
# 10 CYS HB- 43 ILE HA 3.00 (# 5020:1 Preassigned 3.13, 3.80 A)
# CHANGED TO HB2
&rst
ixpk= 5020, nxpk= 1, iat= 152, 653, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 42 ARG QG 43 ILE HA 3.00 (# 5022:1 Unique 4.73, 4.89 A)
# BIN add 1.0
#&rst
# ixpk= 5022, nxpk= 1, iat= -1, 653, r1= 1.30, r2= 1.80, r3= 4.37, r4= 4.87,
#igr1= 634, 635,
#&end
#
# 43 ILE HB 43 ILE HA 4.00 (# 5024:1 Preassigned 2.98, 2.98 A)
&rst
ixpk= 5024, nxpk= 1, iat= 655, 653, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HB 43 ILE HA 4.00 (# 5025:1 Preassigned 2.98, 2.98 A)
&rst
ixpk= 5025, nxpk= 1, iat= 655, 653, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 43 ILE HG1- 43 ILE HA 3.00 (# 5026:1 Preassigned 2.23, 2.59 A)
# CHANGE TO HG12
&rst
ixpk= 5026, nxpk= 1, iat= 661, 653, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 43 ILE QD1 43 ILE HA 3.00 (# 5027:1 Preassigned 3.78, 4.23 A)
# BIN SD 3.6 to 4.6
&rst
ixpk= 5027, nxpk= 1, iat= -1, 653, r1= 1.30, r2= 1.80, r3= 4.60, r4= 5.10,
igr1= 664, 665, 666,
&end
#
# 43 ILE QG2 43 ILE HA 3.00 (# 5028:1 Preassigned 2.69, 3.16 A)
&rst
ixpk= 5028, nxpk= 1, iat= -1, 653, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 657, 658, 659,
&end
#
# 30 VAL QG1 24 SER QB 3.00 (# 5047:1 Preassigned 2.21, 3.78 A)
&rst
ixpk= 5047, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 461, 462, 463,
igr2= 382, 383,
&end
#
# 30 VAL QG2 24 SER QB 3.00 (# 5048:1 Preassigned 3.10, 4.76 A)
&rst
ixpk= 5048, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 465, 466, 467,
igr2= 382, 383,
&end
#
# 44 PRO HG+ 89 GLY HA2 3.00 (# 5068:1 Unique 2.35, 2.61 A)
$ CHANGED TO HG3
&rst
ixpk= 5068, nxpk= 1, iat= 675,1325, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 44 PRO HG- 89 GLY HA2 3.00 (# 5071:1 Preassigned 2.35, 2.61 A)
# CHANGE TO HG2
&rst
ixpk= 5071, nxpk= 1, iat= 674,1325, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 30 VAL QG2 24 SER QB 3.00 (# 5072:1 Preassigned 3.10, 4.76 A)
&rst
ixpk= 5072, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 465, 466, 467,
igr2= 382, 383,
&end
#
# 97 GLN QG 81 PRO HD3 3.00 (# 5093:1 Unique 2.49, 2.91 A)
&rst
ixpk= 5093, nxpk= 1, iat= -1,1203, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1=1471,1472,
&end
#
# 0 AMB 1-1:5095 0 AMB 1-2:5095 3.00 (# 5095:1 Double Ambig)
&rst
ixpk= 5095, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1205,1206,1205,1206,
igr2=1203,1202,
&end
#
# 44 PRO HG- 89 GLY HA2 3.00 (# 5097:1 Preassigned 2.35, 2.61 A)
# CHANGED TO HG2
&rst
ixpk= 5097, nxpk= 1, iat= 674,1325, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 81 PRO HG- 0 AMB 1-2:5098 3.00 (# 5098:1 Single Ambig)
# CHANGED TO HG3
&rst
ixpk= 5098, nxpk= 1, iat= 1206, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr2=1203,1202,
&end
#
# 81 PRO HG- 0 AMB 1-2:5099 3.00 (# 5099:1 Single Ambig)
# CHANGED TO HG3
&rst
ixpk= 5099, nxpk= 1, iat= 1206, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2=1203,1202,
&end
#
# 40 PRO HG+ 40 PRO HD2 3.00 (# 5100:1 Unique 2.46, 2.56 A)
# CHANGED TO HG3
&rst
ixpk= 5100, nxpk= 1, iat= 608, 604, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 81 PRO HB- 81 PRO HD2 3.00 (# 5101:1 Preassigned 2.81, 3.37 A)
# CHANGED TO HB2
&rst
ixpk= 5101, nxpk= 1, iat= 1208,1202, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 40 PRO HG- 40 PRO HD2 3.00 (# 5102:1 Unique 2.46, 2.56 A)
# CHANGED TO HG2
&rst
ixpk= 5102, nxpk= 1, iat= 607, 604, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 17 TRP HB+ 20 ALA HA 3.00 (# 5114:1 Preassigned 2.85, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 5114, nxpk= 1, iat= 263, 330, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 17 TRP HB+ 20 ALA HA 4.00 (# 5115:1 Preassigned 2.85, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 5115, nxpk= 1, iat= 263, 330, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 17 TRP HB- 20 ALA HA 4.00 (# 5128:1 Preassigned 2.85, 3.60 A)
# CHANGED TO HB2
&rst
ixpk= 5128, nxpk= 1, iat= 262, 330, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 21 PRO HD+ 20 ALA HA 3.00 (# 5131:1 Preassigned 2.35, 2.83 A)
# CHANGED TO HD2
&rst
ixpk= 5131, nxpk= 1, iat= 339, 330, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 21 PRO HD- 20 ALA HA 3.00 (# 5132:1 Preassigned 2.35, 2.83 A)
# CHANGED TO HD3
&rst
ixpk= 5132, nxpk= 1, iat= 340, 330, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 20 ALA QB 20 ALA HA 3.00 (# 5136:1 Preassigned 2.53, 2.73 A)
&rst
ixpk= 5136, nxpk= 1, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 332, 333, 334,
&end
#
# 0 AMB 1-1:5145 0 AMB 1-2:5145 3.00 (# 5145:1 Double Ambig)
&rst
ixpk= 5145, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 610, 611, 801, 802,
igr2= 605, 795, 796,
&end
#
# 40 PRO HG- 40 PRO HD3 4.00 (# 5148:1 Unique 2.37, 2.76 A)
# CHANGED TO HG2
&rst
ixpk= 5148, nxpk= 1, iat= 607, 605, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
&end
#
# 0 AMB 1-1:5166 0 AMB 1-2:5166 3.00 (# 5166:1 Double Ambig)
&rst
ixpk= 5166, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 610, 611, 801, 802,
igr2= 605, 795, 796,
&end
#
# 10 CYS HB+ 44 PRO HD3 4.00 (# 5202:1 Unique 2.02, 2.83 A)
# CHANGED TO HB3
&rst
ixpk= 5202, nxpk= 1, iat= 153, 672, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 44 PRO HG- 0 AMB 1-2:5203 3.00 (# 5203:1 Single Ambig)
# CHANGED TO HG2 to HD2
&rst
ixpk= 5203, nxpk= 1, iat= 674, 671, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
&end
#
# 10 CYS HB+ 41 CYS HB+ 4.00 (# 5212:1 Preassigned 4.27, 4.78 A)
# CHANGED TO HB3
&rst
ixpk= 5212, nxpk= 1, iat= 153, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr2= 621, 622,
&end
#
# 10 CYS HB+ 41 CYS HB+ 5.00 (# 5213:1 Preassigned 4.27, 4.78 A)
# CHANGED TO HB3
&rst
ixpk= 5213, nxpk= 1, iat= 153, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
igr2= 621, 622,
&end
#
# 0 AMB 1-1:5215 0 AMB 1-2:5215 3.00 (# 5215:1 Double Ambig)
&rst
ixpk= 5215, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 674, 675, 674, 675,
igr2= 671, 672,
&end
#
# 44 PRO HB- 44 PRO HD3 4.00 (# 5217:1 Unique 3.39, 3.78 A)
# CHANGED TO HB2
&rst
ixpk= 5217, nxpk= 1, iat= 677, 672, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 43 ILE QG2 44 PRO HD2 3.00 (# 5219:1 Unique 2.51, 2.97 A)
&rst
ixpk= 5219, nxpk= 1, iat= -1, 671, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 657, 658, 659,
&end
#
# 43 ILE HB 0 AMB 1-2:5230 5.00 (# 5230:1 Single Ambig)
&rst
ixpk= 5230, nxpk= 1, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2= 671, 672,
&end
#
# 20 ALA QB 17 TRP HB+ 4.00 (# 5264:1 Preassigned 2.27, 3.60 A)
# CHANGED TO HB3
&rst
ixpk= 5264, nxpk= 1, iat= -1, 263, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 332, 333, 334,
&end
#
# 19 ARG QG 19 ARG QD 3.00 (# 5331:1 Preassigned 2.45, 2.82 A)
&rst
ixpk= 5331, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 311, 312,
igr2= 314, 315,
&end
#
# 19 ARG HB- 19 ARG QD 4.00 (# 5338:1 Preassigned 2.50, 2.98 A)
# CHANGED TO ARG HB2
&rst
ixpk= 5338, nxpk= 1, iat= 308, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.50,
igr2= 314, 315,
&end
#
# 19 ARG HB+ 19 ARG QD 3.00 (# 5344:1 Preassigned 2.50, 2.98 A)
# CHANGED TO ARG HB3
&rst
ixpk= 5344, nxpk= 1, iat= 309, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2= 314, 315,
&end
#
# 91 LEU HG 15 PHE HB2 4.00 (# 5373:1 Preassigned 4.61, 4.61 A)
# BIN 5.0
&rst
ixpk= 5373, nxpk= 1, iat=1352, 228, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU HG 15 PHE HB2 5.00 (# 5390:1 Preassigned 4.61, 4.61 A)
&rst
ixpk= 5390, nxpk= 1, iat=1352, 228, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 91 LEU QD2 15 PHE HB2 4.00 (# 5394:1 Preassigned 2.79, 3.45 A)
&rst
ixpk= 5394, nxpk= 1, iat= -1, 228, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1358,1359,1360,
&end
#
# 32 GLU HG- 74 PHE QB 4.00 (# 5413:1 Preassigned 2.74, 4.24 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 5413, nxpk= 1, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 5.20,
igr2=1084,1085,
&end
#
# 42 ARG QB 42 ARG QD 3.00 (# 5437:1 Unique 2.35, 3.28 A)
&rst
ixpk= 5437, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 631, 632,
igr2= 637, 638,
&end
#
# 40 PRO HG+ 7 TYR HB+ 3.00 (# 5438:1 Unique 3.46, 4.41 A)
# CHANGED TO HG3 (P40)
# CHANGED TO HB3 (Y7)
&rst
ixpk= 5438, nxpk= 1, iat= 608, 101, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,
&end
#
# 40 PRO HG- 7 TYR HB+ 3.00 (# 5441:1 Unique 3.46, 4.41 A)
# CHANGED TO HG2 (P40)
# CHANGED TO HB3 (Y7)
&rst
ixpk= 5441, nxpk= 1, iat= 607, 101, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,
&end
#
# 46 ARG HG- 87 TYR HB+ 3.00 (# 5442:1 Preassigned 1.97, 2.93 A)
# CHANGED TO R46 HG3
# CHANGED TO HB3
# BIN TO 3.5
&rst
ixpk= 5442, nxpk= 1, iat= 708, 1291, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 66 THR HG2 0 AMB 1-2:5444 4.00 (# 5444:1 Single Ambig)
&rst
ixpk= 5444, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55,
igr1= 991, 992, 993,
igr2= 100, 101, 637, 638,
&end
#
# 83 ASP QB 0 AMB 1-2:5476 3.00 (# 5476:1 Single Ambig)
&rst
ixpk= 5476, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1226,1227,
igr2= 764, 765, 764, 765,
&end
#
# 98 LYS HG- 98 LYS QE 3.00 (# 5479:1 Preassigned 2.62, 3.36 A)
# CHANGED TO HG3 and HE3
# BIN 4
&rst
ixpk= 5479, nxpk= 1, iat= 1489, 1495, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.30,
&end
#
# 14 LYS HB- 37 GLY HA- 4.00 (# 5480:1 Preassigned 3.66, 4.06 A)
# CHANGED TO LYS HB2
# CHANGED TO HA3
&rst
ixpk= 5480, nxpk= 1, iat= 206, 563, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 78 GLN HG3 27 ASP HB2 5.00 (# 5503:1 Unique 4.93, 4.93 A)
&rst
ixpk= 5503, nxpk= 1, iat=1159, 417, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 0 AMB 1-1:5515 0 AMB 1-2:5515 3.00 (# 5515:1 Double Ambig)
&rst
ixpk= 5515, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1=1491,1492, 704, 705,
igr2=1494,1495, 711,
&end
#
# 18 LYS HG+ 18 LYS QE 3.00 (# 5516:1 Preassigned 3.37, 3.78 A)
# CHANGED TO HG3
&rst
ixpk= 5516, nxpk= 1, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.38,
igr2= 295, 296,
&end
#
# 46 ARG HB+ 46 ARG HD3 3.00 (# 5524:1 Unique 2.60, 2.82 A)
# CHANGE TO ARG HB3
&rst
ixpk= 5524, nxpk= 1, iat= 705, 711, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 46 ARG HG- 46 ARG HD2 3.00 (# 5525:1 Unique 2.22, 2.60 A)
# CHANGED TO R46 HG3
&rst
ixpk= 5525, nxpk= 1, iat= 708, 710, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 0 AMB 1-1:5539 0 AMB 1-2:5539 3.00 (# 5539:1 Double Ambig)
&rst
ixpk= 5539, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 707, 708, 292, 293,
igr2= 710, 295, 296,
&end
#
# 18 LYS HG+ 18 LYS QE 3.00 (# 5540:1 Preassigned 3.37, 3.78 A)
# CHANGED TO HG3
&rst
ixpk= 5540, nxpk= 1, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2= 295, 296,
&end
#
# 18 LYS HG- 18 LYS QE 4.00 (# 5541:1 Preassigned 3.37, 3.78 A)
# CHANGED TO HG2
&rst
ixpk= 5541, nxpk= 1, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr2= 295, 296,
&end
#
# 21 PRO HB- 95 TRP HB+ 3.00 (# 5542:1 Unique 3.30, 4.24 A)
# CHANGED TO HB3
# CHANGED TRP 95 to HB2
&rst
ixpk= 5542, nxpk= 1, iat= 346, 1424, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.60,
&end
#
# 14 LYS HG+ 37 GLY HA- 3.00 (# 5543:1 Preassigned 3.39, 4.22 A)
# CHANGED TO HA3
&rst
ixpk= 5543, nxpk= 1, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 3.38, r4= 3.68,
igr1= 209, 210,
&end
#
# 21 PRO HG- 0 AMB 1-2:5544 3.00 (# 5544:1 Single Ambig)
# CHANGED TO HG2
&rst
ixpk= 5544, nxpk= 1, iat= 342, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr2=1390,1391,1424,1425,
&end
#
# 86 ILE HG1- 95 TRP HB+ 3.00 (# 5555:1 Unique 2.41, 3.56 A)
# CHANGED TRP 95 to HB2
# CHANGED TO HG12
# REMOVE FOR TESTING
#&rst
# ixpk= 5555, nxpk= 1, iat= 1277, 1424, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
#&end
#
# 83 ASP QB 50 HIS HB- 3.00 (# 5576:1 Preassigned 2.09, 3.86 A)
# CHANGED TO H50 HB2
&rst
ixpk= 5576, nxpk= 1, iat= -1, 764, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr1=1226,1227,
&end
#
# 86 ILE QD1 95 TRP HB+ 3.00 (# 5582:1 Preassigned 2.45, 3.23 A)
# CHANGED TRP 95 to HB2
&rst
ixpk= 5582, nxpk= 1, iat= -1, 1424, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.00,
igr1=1280,1281,1282,
&end
#
# 20 ALA QB 17 TRP HB- 4.00 (# 5609:1 Unique 2.27, 3.60 A)
# CHANGED TO HB2
&rst
ixpk= 5609, nxpk= 1, iat= -1, 262, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 332, 333, 334,
&end
#
# 79 LEU QD2 84 ASN HB+ 3.00 (# 5700:1 Preassigned 2.86, 4.27 A)
# CHANGED TO HB2
&rst
ixpk= 5700, nxpk= 1, iat= -1, 1238, r1= 1.30, r2= 1.80, r3= 3.34, r4= 3.74,
igr1=1181,1182,1183,
&end
#
# 49 ALA QB 84 ASN HB+ 4.00 (# 5709:1 Unique 3.14, 4.68 A)
# CHANGED TO HB2
# REMOVE FOR TESTING
#&rst
# ixpk= 5709, nxpk= 1, iat= -1, 1238, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
#igr1= 754, 755, 756,
#&end
#
# 14 LYS HG+ 11 ASP HB+ 3.00 (# 5719:1 Unique 2.38, 3.37 A)
&rst
ixpk= 5719, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 209, 210,
igr2= 162, 163,
&end
#
# 14 LYS HB+ 11 ASP HB+ 4.00 (# 5742:1 Preassigned 2.78, 4.35 A)
# CHANGED TO HB3
&rst
ixpk= 5742, nxpk= 1, iat= 207, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr2= 162, 163,
&end
#
# 14 LYS HB+ 11 ASP HB+ 4.00 (# 5743:1 Preassigned 2.78, 4.35 A)
# CHANGED TO LYS HB3
&rst
ixpk= 5743, nxpk= 1, iat= 207, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr2= 162, 163,
&end
#
# 21 PRO HB+ 95 TRP HB- 4.00 (# 5745:1 Unique 3.30, 4.24 A)
# CHANGED TO HB2 P21
# CHANGED TO HB3 W95
&rst
ixpk= 5745, nxpk= 1, iat= 345, 1425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 14 LYS QD 14 LYS QE 3.00 (# 5746:1 Preassigned 2.36, 2.63 A)
&rst
ixpk= 5746, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 212, 213,
igr2= 215, 216,
&end
#
# 40 PRO HG- 7 TYR HB- 4.00 (# 5771:1 Unique 3.46, 4.41 A)
# CHANGED TO HG2 (P40)
# CHANGED TO HB2 (Y7)
&rst
ixpk= 5771, nxpk= 1, iat= 607, 100, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.54,
&end
#
# 86 ILE HG1+ 95 TRP HB- 4.00 (# 5784:1 Preassigned 2.41, 3.56 A)
# CHANGED TO HB3
&rst
ixpk= 5784, nxpk= 1, iat= 1278, 1425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 86 ILE QD1 95 TRP HB- 3.00 (# 5785:1 Preassigned 2.45, 3.23 A)
# CHANGED TO HB3
&rst
ixpk= 5785, nxpk= 1, iat= -1, 1425, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,
igr1=1280,1281,1282,
&end
#
# 86 ILE HB 93 HIS HB- 4.00 (# 5812:1 Preassigned 3.10, 3.91 A)
# CHANGED TO HB3
&rst
ixpk= 5812, nxpk= 1, iat=1271, 1391, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HG+ 93 HIS HB- 4.00 (# 5813:1 Preassigned 2.47, 3.62 A)
# CHANGED TO HG3
# CHANGED TO HB3 (HIS)
&rst
ixpk= 5813, nxpk= 1, iat= 343, 1391, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HG+ 93 HIS HB- 4.00 (# 5814:1 Preassigned 2.47, 3.62 A)
# CHANGED TO HG3
# CHANGED TO HB3 (HIS)
&rst
ixpk= 5814, nxpk= 1, iat= 343, 1391, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HD- 93 HIS HB- 4.00 (# 5827:1 Unique 2.77, 2.97 A)
# CHANGED TO HD3
# CHANGED TO HB3
&rst
ixpk= 5827, nxpk= 1, iat= 340, 1391, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.40,
&end
#
# 14 LYS HB- 11 ASP HB- 3.00 (# 5829:1 Preassigned 2.78, 4.35 A)
# CHANGED TO LYS HB2
&rst
ixpk= 5829, nxpk= 1, iat= 206, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2= 162, 163,
&end
#
# 14 LYS HG+ 11 ASP HB- 4.00 (# 5830:1 Preassigned 2.38, 3.37 A)
&rst
ixpk= 5830, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 209, 210,
igr2= 162, 163,
&end
#
# 14 LYS HG+ 11 ASP HB- 4.00 (# 5831:1 Preassigned 2.38, 3.37 A)
&rst
ixpk= 5831, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 209, 210,
igr2= 162, 163,
&end
#
# 91 LEU QB 15 PHE HB3 4.00 (# 5847:1 Preassigned 3.48, 3.73 A)
&rst
ixpk= 5847, nxpk= 1, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr1=1349,1350,
&end
#
# 14 LYS HB- 11 ASP HB- 3.00 (# 5848:1 Preassigned 2.78, 4.35 A)
# CHANGED TO LYS HB2
&rst
ixpk= 5848, nxpk= 1, iat= 206, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2= 162, 163,
&end
#
# 33 VAL QG1 15 PHE HB3 4.00 (# 5849:1 Preassigned 3.64, 4.38 A)
&rst
ixpk= 5849, nxpk= 1, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 509, 510, 511,
&end
#
# 91 LEU QD2 15 PHE HB3 4.00 (# 5851:1 Preassigned 2.19, 2.85 A)
&rst
ixpk= 5851, nxpk= 1, iat= -1, 229, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1358,1359,1360,
&end
#
# 63 PRO HB- 64 ASN HB+ 3.00 (# 5870:1 Preassigned 3.38, 4.29 A)
# CHANGED TO HB2 (P63)
# CHANGED TO HB3 (N64)
&rst
ixpk= 5870, nxpk= 1, iat= 950, 962, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 46 ARG HB- 56 ASP HB- 5.00 (# 5907:1 Preassigned 3.03, 4.27 A)
# CHANGE TO ARG HB2
# CHANGED TO D56 HB3
&rst
ixpk= 5907, nxpk= 1, iat= 704, 841, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
&end
#
# 46 ARG HB- 56 ASP HB- 4.00 (# 5908:1 Preassigned 3.03, 4.27 A)
# CHANGE TO ARG HB2
# CHANGED TO D56 HB3
&rst
ixpk= 5908, nxpk= 1, iat= 704, 841, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HB+ 56 ASP HB- 4.00 (# 5944:1 Preassigned 3.03, 4.27 A)
# CHANGE TO ARG HB3
# CHANGED TO D56 HB3
&rst
ixpk= 5944, nxpk= 1, iat= 705, 841, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 46 ARG HG+ 87 TYR HB- 3.00 (# 5945:1 Preassigned 1.97, 2.93 A)
# CHANGED TO R46 HG2
# CHANGED TO HB2
&rst
ixpk= 5945, nxpk= 1, iat= 707, 1290, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 46 ARG HG- 87 TYR HB- 3.00 (# 5947:1 Preassigned 1.97, 2.93 A)
# CHANGED TO R46 HG3
# CHANGED TO HB2
&rst
ixpk= 5947, nxpk= 1, iat= 708,1290, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 31 MET HB- 31 MET HG+ 4.00 (# 6020:1 Preassigned 2.51, 2.76 A)
# CHANGED TO MET 31 HB3
&rst
ixpk= 6020, nxpk= 1, iat= 476, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr2= 478, 479,
&end
#
# 75 ILE HG1+ 31 MET HG+ 3.00 (# 6021:1 Preassigned 3.48, 4.16 A)
# CHANGE TO HG13
# CHANGED TO MET HG2
&rst
ixpk= 6021, nxpk= 1, iat= 1111, 478, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
&end
#
# 75 ILE HB 31 MET HG+ 3.00 (# 6022:1 Preassigned 1.96, 2.09 A)
# CHANGED TO MET HG2
&rst
ixpk= 6022, nxpk= 1, iat=1104, 478, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.00,
&end
#
# 75 ILE QD1 31 MET HG+ 3.00 (# 6025:1 Preassigned 2.49, 3.87 A)
# CHANGED TO MET HG2
&rst
ixpk= 6025, nxpk= 1, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,
igr1=1113,1114,1115,
&end
#
# 33 VAL QG1 33 VAL HB 3.00 (# 6026:1 Preassigned 2.33, 2.63 A)
&rst
ixpk= 6026, nxpk= 1, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 509, 510, 511,
&end
#
# 31 MET HB+ 31 MET HG+ 3.00 (# 6033:1 Preassigned 2.51, 2.76 A)
# CHANGED TO MET 31 HB2
&rst
ixpk= 6033, nxpk= 1, iat= 475, -1, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.40,
igr2= 478, 479,
&end
#
# 0 AMB 1-1:6082 0 AMB 1-2:6082 3.00 (# 6082:1 Double Ambig)
&rst
ixpk= 6082, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 513, 514, 515, 744, 745, 746,
igr2= 507, 738,
&end
#
# 33 VAL QG1 33 VAL HB 3.00 (# 6083:1 Preassigned 2.33, 2.63 A)
&rst
ixpk= 6083, nxpk= 1, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 509, 510, 511,
&end
#
# 48 VAL QG2 48 VAL HB 3.00 (# 6110:1 Preassigned 2.36, 2.64 A)
&rst
ixpk= 6110, nxpk= 1, iat= -1, 738, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 744, 745, 746,
&end
#
# 49 ALA QB 57 VAL HB 3.00 (# 6122:1 Unique 4.05, 4.81 A)
# BIN Methyl 3.6 up to 4.0
&rst
ixpk= 6122, nxpk= 1, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.50,
igr1= 754, 755, 756,
&end
#
# 59 MET HB+ 59 MET QG 3.00 (# 6129:1 Preassigned 2.57, 2.85 A)
# CHANGED TO MET59 HB3 to M59 HG2
&rst
ixpk= 6129, nxpk= 1, iat= 879, 881, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 0 AMB 1-1:6133 0 AMB 1-2:6133 3.00 (# 6133:1 Double Ambig)
&rst
ixpk= 6133, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 740, 741, 742, 854, 855, 856,
igr2= 738, 852,
&end
#
# 57 VAL QG2 57 VAL HB 3.00 (# 6136:1 Preassigned 2.50, 2.70 A)
&rst
ixpk= 6136, nxpk= 1, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 858, 859, 860,
&end
#
# 0 AMB 1-1:6167 0 AMB 1-2:6167 3.00 (# 6167:1 Double Ambig)
&rst
ixpk= 6167, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1155,1156,1155,1156,
igr2=1158,1159,
&end
#
# 78 GLN HB- 0 AMB 1-2:6170 3.00 (# 6170:1 Single Ambig)
# CHANGED TO HB2
&rst
ixpk= 6170, nxpk= 1, iat= 1155, -1, r1= 1.30, r2= 1.80, r3= 3.38, r4= 3.78,
igr2=1158,1159,
&end
#
# 78 GLN HB- 0 AMB 1-2:6171 3.00 (# 6171:1 Single Ambig)
# CHANGED TO HB2
&rst
ixpk= 6171, nxpk= 1, iat= 1155, -1, r1= 1.30, r2= 1.80, r3= 3.38, r4= 3.78,
igr2=1158,1159,
&end
#
# 49 ALA QB 84 ASN HB- 4.00 (# 6172:1 Unique 3.14, 4.68 A)
# CHANGED TO HB3
&rst
ixpk= 6172, nxpk= 1, iat= -1, 1239, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00,
igr1= 754, 755, 756,
&end
#
# 21 PRO HB- 31 MET HB+ 4.00 (# 6173:1 Unique 3.33, 4.57 A)
# CHANGED TO HB3
# CHANGED TO MET 31 HB2
&rst
ixpk= 6173, nxpk= 1, iat= 346, 475, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 39 LYS HB+ 69 ASN HB- 4.00 (# 6177:1 Preassigned 2.54, 3.61 A)
# CHANGED TO LYS39 HB2
# CHANGED TO ASN69 HB3
&rst
ixpk= 6177, nxpk= 1, iat= 585, 1036, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HG+ 31 MET HB+ 4.00 (# 6178:1 Unique 2.44, 3.73 A)
# CHANGED TO HG3
# CHANGED TO MET 31 HB2
&rst
ixpk= 6178, nxpk= 1, iat= 343, 475, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 21 PRO HG+ 31 MET HB+ 3.00 (# 6181:1 Unique 2.44, 3.73 A)
# CHANGED TO HG3
# CHANGED TO MET 31 HB2
&rst
ixpk= 6181, nxpk= 1, iat= 343, 475, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 79 LEU HB+ 97 GLN QG 3.00 (# 6194:1 Preassigned 2.35, 3.25 A)
# CHANGED TO HB2
&rst
ixpk= 6194, nxpk= 1, iat= 1172, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2=1471,1472,
&end
#
# 79 LEU HB- 97 GLN QG 4.00 (# 6195:1 Preassigned 2.35, 3.25 A)
# CHANGED TO HB3
&rst
ixpk= 6195, nxpk= 1, iat= 1173, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.80,
igr2=1471,1472,
&end
#
# 21 PRO HG+ 31 MET HB+ 4.00 (# 6210:1 Unique 2.44, 3.73 A)
# CHANGED TO HG3
# CHANGED TO MET 31 HB2
&rst
ixpk= 6210, nxpk= 1, iat= 343, 475, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 57 VAL QG2 84 ASN HB- 3.00 (# 6212:1 Unique 2.96, 3.49 A)
# CHANGED TO HB3
&rst
ixpk= 6212, nxpk= 1, iat= -1, 1239, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04,
igr1= 858, 859, 860,
&end
#
# 79 LEU QD2 84 ASN HB- 3.00 (# 6213:1 Preassigned 2.86, 4.27 A)
# CHANGED TO HB3
&rst
ixpk= 6213, nxpk= 1, iat= -1, 1239, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04,
igr1=1181,1182,1183,
&end
#
# 0 AMB 1-1:6236 0 AMB 1-2:6236 3.00 (# 6236:1 Double Ambig)
&rst
ixpk= 6236, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1=1468,1469,1020,1021,
igr2=1471,1472,1023,1024,
&end
#
# 31 MET HG- 31 MET HB+ 3.00 (# 6250:1 Preassigned 2.51, 2.76 A)
# CHANGED TO MET 31 HB2
# CHANGED TO MET HG3
&rst
ixpk= 6250, nxpk= 1, iat= 479, 475, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 32 GLU HG- 32 GLU QB 3.00 (# 6252:1 Preassigned 2.18, 2.62 A)
# CHANGED TO GLU32 HG3
&rst
ixpk= 6252, nxpk= 1, iat= 496, -1, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr2= 492, 493,
&end
#
# 97 GLN HB+ 97 GLN QG 3.00 (# 6272:1 Preassigned 2.44, 2.61 A)
# CHANGED TO HB2
&rst
ixpk= 6272, nxpk= 1, iat= 1468, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2=1471,1472,
&end
#
# 48 VAL QG2 53 PRO HB+ 5.00 (# 6274:1 Preassigned 3.93, 4.82 A)
&rst
ixpk= 6274, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24,
igr1= 744, 745, 746,
igr2= 801, 802,
&end
#
# 48 VAL QG2 53 PRO HB+ 3.00 (# 6275:1 Preassigned 3.93, 4.82 A)
&rst
ixpk= 6275, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 744, 745, 746,
igr2= 801, 802,
&end
#
# 68 GLU QB 68 GLU HG- 3.00 (# 6324:1 Preassigned 2.46, 2.67 A)
# CHANGED TO HG2 (E68)
&rst
ixpk= 6324, nxpk= 1, iat= -1, 1023, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.68,
igr1=1020,1021,
&end
#
# 12 LYS QG 44 PRO HG+ 3.00 (# 6355:1 Preassigned 2.86, 4.13 A)
# CHANGED TO HG3
&rst
ixpk= 6355, nxpk= 1, iat= -1, 675, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr1= 177, 178,
&end
#
# 61 ILE HB 76 GLU QG 3.00 (# 6357:1 Preassigned 2.34, 3.06 A)
&rst
ixpk= 6357, nxpk= 1, iat= 914, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2=1126,1127,
&end
#
# 43 ILE HG1- 67 MET HB2 3.00 (# 6363:1 Preassigned 2.51, 2.69 A)
# CHANGE TO HG12
&rst
ixpk= 6363, nxpk= 1, iat= 661,1003, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr1= 661, 662,
&end
#
# 43 ILE QD1 67 MET HB2 3.00 (# 6364:1 Unique 2.88, 3.61 A)
&rst
ixpk= 6364, nxpk= 1, iat= -1,1003, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 664, 665, 666,
&end
#
# 30 VAL QG1 76 GLU QG 3.00 (# 6383:1 Preassigned 2.16, 3.37 A)
&rst
ixpk= 6383, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 461, 462, 463,
igr2=1126,1127,
&end
#
# 28 THR HG2 76 GLU QG 4.00 (# 6409:1 Preassigned 3.90, 4.99 A)
&rst
ixpk= 6409, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 431, 432, 433,
igr2=1126,1127,
&end
#
# 33 VAL QG2 67 MET QG 3.00 (# 6410:1 Unique 3.04, 3.95 A)
&rst
ixpk= 6410, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 513, 514, 515,
igr2=1006,1007,
&end
#
# 33 VAL QG2 67 MET QG 3.00 (# 6442:1 Unique 3.04, 3.95 A)
&rst
ixpk= 6442, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 513, 514, 515,
igr2=1006,1007,
&end
#
# 43 ILE QD1 65 PRO QB 3.00 (# 6443:1 Preassigned 2.71, 4.41 A)
&rst
ixpk= 6443, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 664, 665, 666,
igr2= 978, 979,
&end
#
# 44 PRO HG- 10 CYS HB- 3.00 (# 6462:1 Preassigned 3.16, 4.39 A)
# CHANGED TO HB2
# BIN 3.3
&rst
ixpk= 6462, nxpk= 1, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.70,
igr1= 674, 675,
&end
#
# 43 ILE HB 65 PRO QB 3.00 (# 6463:1 Preassigned 2.45, 3.36 A)
&rst
ixpk= 6463, nxpk= 1, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2= 978, 979,
&end
#
# 0 AMB 1-1:6465 0 AMB 1-2:6465 3.00 (# 6465:1 Double Ambig)
&rst
ixpk= 6465, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1=1177,1178,1179, 661, 662,
igr2=1141,1142,1006,1007,
&end
#
# 31 MET HB- 31 MET HG- 3.00 (# 6476:1 Preassigned 2.51, 2.76 A)
# CHANGED TO MET 31 HB3
# CHANGED TO MET 31 HG3
&rst
ixpk= 6476, nxpk= 1, iat= 476, 479, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 43 ILE HB 65 PRO QB 3.00 (# 6477:1 Preassigned 2.45, 3.36 A)
&rst
ixpk= 6477, nxpk= 1, iat= 655, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2= 978, 979,
&end
#
# 75 ILE HB 31 MET HG- 3.00 (# 6478:1 Preassigned 1.96, 2.09 A)
# CHANGED TO MET HG3
# BIN 3.2
&rst
ixpk= 6478, nxpk= 1, iat=1104, 479, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.40,
&end
#
# 75 ILE QD1 31 MET HG- 3.00 (# 6479:1 Preassigned 2.49, 3.87 A)
# CHANGED TO MET HG3
&rst
ixpk= 6479, nxpk= 1, iat= -1, 479, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,
igr1=1113,1114,1115,
&end
#
# 28 THR HG2 78 GLN HB+ 3.00 (# 6490:1 Preassigned 2.32, 3.92 A)
# CHANGED TO HB3
# REMOVE FOR TESTING
#&rst
# ixpk= 6490, nxpk= 1, iat= -1, 1156, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.80,
#igr1= 431, 432, 433,
#&end
#
# 61 ILE QD1 78 GLN HB+ 3.00 (# 6492:1 Preassigned 2.46, 3.78 A)
# CHANGED TO HB3
&rst
ixpk= 6492, nxpk= 1, iat= -1, 1156, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,
igr1= 923, 924, 925,
&end
#
# 77 MET HB- 77 MET HG+ 3.00 (# 6508:1 Preassigned 2.28, 2.76 A)
# CHANGED TO HB2
&rst
ixpk= 6508, nxpk= 1, iat= 1138, -1, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr2=1141,1142,
&end
#
# 98 LYS HG- 81 PRO HG+ 3.00 (# 6510:1 Unique 3.05, 3.50 A)
# CHANGED TO 98 HG3
# CHANGED TO 81 HG3
# BIN 3.2
#&rst
# ixpk= 6510, nxpk= 1, iat= 1489, 1206, r1= 1.30, r2= 1.80, r3= 3.20, r4= 3.50,
#&end
#
# 79 LEU HG 77 MET HG+ 5.00 (# 6514:1 Preassigned 3.94, 4.58 A)
# CHANGED TO HG2
# REMOVED
#&rst
# ixpk= 6514, nxpk= 1, iat=1175, 1141, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,
#&end
#
# 79 LEU QD1 77 MET HG+ 3.00 (# 6517:1 Preassigned 3.07, 4.31 A)
# CHANGED TO HG2
# BIN 4 Methyl
&rst
ixpk= 6517, nxpk= 1, iat= -1, 1141, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.370
igr1=1177,1178,1179,
&end
#
# 29 VAL QG1 77 MET HG+ 4.00 (# 6520:1 Preassigned 3.83, 4.89 A)
# CHANGED TO HG2
&rst
ixpk= 6520, nxpk= 1, iat= -1, 1142, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.80,
igr1= 445, 446, 447,
&end
#
# 48 VAL QG2 53 PRO HB- 4.00 (# 6532:1 Preassigned 3.93, 4.82 A)
&rst
ixpk= 6532, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 744, 745, 746,
igr2= 801, 802,
&end
#
# 0 AMB 1-1:6592 0 AMB 1-2:6592 3.00 (# 6592:1 Double Ambig)
&rst
ixpk= 6592, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36,
igr1= 826, 827, 828, 830, 831, 832, 461, 462, 463,
igr2= 824, 459,
&end
#
# 30 VAL QG1 30 VAL HB 3.00 (# 6643:1 Preassigned 2.47, 2.77 A)
&rst
ixpk= 6643, nxpk= 1, iat= -1, 459, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 461, 462, 463,
&end
#
# 30 VAL QG2 30 VAL HB 3.00 (# 6647:1 Preassigned 2.35, 2.67 A)
&rst
ixpk= 6647, nxpk= 1, iat= -1, 459, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 465, 466, 467,
&end
#
# 60 LEU HG 77 MET HB+ 3.00 (# 6682:1 Preassigned 2.91, 3.33 A)
# CHANGED TO HB3
# BIN to 3.5
&rst
ixpk= 6682, nxpk= 1, iat= 898, 1138, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80,
&end
#
# 43 ILE HG1- 67 MET HB3 3.00 (# 6734:1 Preassigned 4.21, 4.41 A)
# CHANGE TO I43 HG12 to M67 HB2
&rst
ixpk= 6734, nxpk= 1, iat= 661,1003, r1= 1.30, r2= 1.80, r3= 3.50, r4= 3.80, &end
#
# 28 THR HG2 78 GLN HB- 4.00 (# 6760:1 Preassigned 2.32, 3.92 A)
# CHANGED TO HB2
&rst
ixpk= 6760, nxpk= 1, iat= -1, 1155, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.89,
igr1= 431, 432, 433,
&end
#
# 0 AMB 1-1:6782 0 AMB 1-2:6782 3.00 (# 6782:1 Double Ambig)
&rst
ixpk= 6782, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 914,1488,1489,
igr2=1123,1124,1485,1486,
&end
#
# 46 ARG HG- 46 ARG HB+ 3.00 (# 6787:1 Preassigned 2.31, 2.66 A)
# CHANGE TO ARG HB3
&rst
ixpk= 6787, nxpk= 1, iat= -1, 705, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr1= 707, 708,
&end
#
# 61 ILE QD1 78 GLN HB- 3.00 (# 6791:1 Preassigned 2.46, 3.78 A)
# CHANGED TO HB2
&rst
ixpk= 6791, nxpk= 1, iat= -1, 1155, r1= 1.30, r2= 1.80, r3= 3.47, r4= 3.84,
igr1= 923, 924, 925,
&end
#
# 0 AMB 1-1:6817 0 AMB 1-2:6817 3.00 (# 6817:1 Double Ambig)
&rst
ixpk= 6817, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 914,1488,1489,
igr2=1123,1124,1485,1486,
&end
#
# 62 THR HG2 76 GLU QB 3.00 (# 6819:1 Unique 3.32, 4.39 A)
&rst
ixpk= 6819, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 935, 936, 937,
igr2=1123,1124,
&end
#
# 61 ILE QG2 76 GLU QB 3.00 (# 6820:1 Preassigned 2.61, 4.13 A)
&rst
ixpk= 6820, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 916, 917, 918,
igr2=1123,1124,
&end
#
# 30 VAL QG1 76 GLU QB 3.00 (# 6821:1 Preassigned 2.10, 3.71 A)
&rst
ixpk= 6821, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 461, 462, 463,
igr2=1123,1124,
&end
#
# 0 AMB 1-1:6877 0 AMB 1-2:6877 3.00 (# 6877:1 Double Ambig)
&rst
ixpk= 6877, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04,
igr1= 311, 312,1277,1278,
igr2= 308, 309,1271,
&end
#
# 77 MET HB- 77 MET HG- 3.00 (# 6893:1 Preassigned 2.28, 2.76 A)
# CHANGED TO HB2
&rst
ixpk= 6893, nxpk= 1, iat= 1138, -1, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr2=1141,1142,
&end
#
# 21 PRO HG- 86 ILE HB 3.00 (# 6896:1 Preassigned 3.12, 3.43 A)
# CHANGED TO HG2
&rst
ixpk= 6896, nxpk= 1, iat= 342,1271, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
&end
#
# 79 LEU QD1 77 MET HG- 3.00 (# 6897:1 Preassigned 3.07, 4.31 A)
&rst
ixpk= 6897, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1177,1178,1179,
igr2=1141,1142,
&end
#
# 29 VAL QG1 77 MET HG- 4.00 (# 6920:1 Preassigned 3.83, 4.89 A)
&rst
ixpk= 6920, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 445, 446, 447,
igr2=1141,1142,
&end
#
# 86 ILE QD1 86 ILE HB 3.00 (# 6923:1 Preassigned 2.39, 3.10 A)
&rst
ixpk= 6923, nxpk= 1, iat= -1,1271, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1280,1281,1282,
&end
#
# 48 VAL QG1 46 ARG HB- 3.00 (# 6964:1 Unique 3.88, 4.93 A)
# CHANGE TO ARG HB2
&rst
ixpk= 6964, nxpk= 1, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 740, 741, 742,
&end
#
# 48 VAL QG2 85 ILE HB 3.00 (# 6965:1 Preassigned 2.32, 2.85 A)
&rst
ixpk= 6965, nxpk= 1, iat= -1,1252, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 744, 745, 746,
&end
#
# 45 VAL QG1 45 VAL HB 3.00 (# 6968:1 Preassigned 2.33, 2.65 A)
&rst
ixpk= 6968, nxpk= 1, iat= -1, 688, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 690, 691, 692,
&end
#
# 45 VAL QG2 45 VAL HB 3.00 (# 6969:1 Unique 2.47, 2.71 A)
&rst
ixpk= 6969, nxpk= 1, iat= -1, 688, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 694, 695, 696,
&end
#
# 75 ILE QD1 45 VAL HB 3.00 (# 6971:1 Unique 4.08, 4.69 A)
&rst
ixpk= 6971, nxpk= 1, iat= -1, 688, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1113,1114,1115,
&end
#
# 85 ILE QG2 85 ILE HB 3.00 (# 6972:1 Preassigned 2.43, 2.63 A)
&rst
ixpk= 6972, nxpk= 1, iat= -1,1252, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1254,1255,1256,
&end
#
# 98 LYS HG- 98 LYS QD 3.00 (# 6990:1 Unique 2.26, 2.71 A)
# CHANGED TO HG3
&rst
ixpk= 6990, nxpk= 1, iat= 1489, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2=1491,1492,
&end
#
# 58 ALA QB 60 LEU HG 3.00 (# 6992:1 Preassigned 3.24, 4.05 A)
&rst
ixpk= 6992, nxpk= 1, iat= -1, 898, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 868, 869, 870,
&end
#
# 46 ARG HG+ 46 ARG HB- 3.00 (# 7015:1 Preassigned 2.31, 2.66 A)
# CHANGE TO ARG HB2
&rst
ixpk= 7015, nxpk= 1, iat= -1, 704, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr1= 707, 708,
&end
#
# 98 LYS HG+ 98 LYS QD 3.00 (# 7016:1 Unique 2.26, 2.71 A)
# CHANGED TO LYS HG2
&rst
ixpk= 7016, nxpk= 1, iat= 1488, -1, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
igr2=1491,1492,
&end
#
# 21 PRO HB- 31 MET HB- 4.00 (# 7052:1 Unique 3.33, 4.57 A)
# CHANGED TO HB3
&rst
ixpk= 7052, nxpk= 1, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr2= 475, 476,
&end
#
# 79 LEU QD2 86 ILE HG1+ 3.00 (# 7067:1 Preassigned 3.49, 4.53 A)
# CHANGED TO HG13
# REMOVE FOR TESTING
#&rst
# ixpk= 7067, nxpk= 1, iat= -1, 1278, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.04,
#igr1=1181,1182,1183,
#&end
#
# 86 ILE QD1 86 ILE HG1+ 3.00 (# 7068:1 Preassigned 2.37, 2.69 A)
# CHANGED TO HG13
&rst
ixpk= 7068, nxpk= 1, iat= -1, 1278, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04,
igr1=1280,1281,1282,
&end
#
# 85 ILE QG2 92 LYS HD2 3.00 (# 7079:1 Preassigned 3.52, 3.80 A)
# BIN Methyl 3.6 to 4.0
&rst
ixpk= 7079, nxpk= 1, iat= -1,1374, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr1=1254,1255,1256,
&end
#
# 6 THR HG2 5 LEU HB+ 3.00 (# 7155:1 Preassigned 2.93, 4.89 A)
&rst
ixpk= 7155, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 88, 89, 90,
igr2= 67, 68,
&end
#
# 18 LYS HG+ 18 LYS QB 3.00 (# 7178:1 Preassigned 2.21, 2.66 A)
# CHANGED TO HG3
&rst
ixpk= 7178, nxpk= 1, iat= 290, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.78,
igr2= 286, 287,
&end
#
# 0 AMB 1-1:7182 0 AMB 1-2:7182 3.00 (# 7182:1 Double Ambig)
&rst
ixpk= 7182, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1372,1371,
igr2=1368,1369,1368,1369,
&end
#
# 33 VAL QG2 43 ILE HG1+ 3.00 (# 7184:1 Unique 3.87, 4.74 A)
# CHANGE TO HG13
# REMOVE BAD POSSIBLE ASSIGNENT
#&rst
# ixpk= 7184, nxpk= 1, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 4.34, r4= 4.54,
#igr1= 513, 514, 515,
#&end
#
# 5 LEU QD2 0 AMB 1-2:7185 3.00 (# 7185:1 Single Ambig)
&rst
ixpk= 7185, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 76, 77, 78,
igr2= 67, 68, 70,
&end
#
# 85 ILE QG2 92 LYS HB+ 4.00 (# 7189:1 Preassigned 2.17, 3.11 A)
# CHANGED TO HB3
&rst
ixpk= 7189, nxpk= 1, iat= -1, 1369, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
igr1=1254,1255,1256,
&end
#
# 61 ILE QG2 61 ILE HB 3.00 (# 7230:1 Preassigned 2.47, 2.74 A)
&rst
ixpk= 7230, nxpk= 1, iat= -1, 914, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 916, 917, 918,
&end
#
# 91 LEU HG 91 LEU QB 3.00 (# 7235:1 Preassigned 2.63, 2.82 A)
&rst
ixpk= 7235, nxpk= 1, iat=1352, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2=1349,1350,
&end
#
# 61 ILE HG12 61 ILE HB 3.00 (# 7284:1 Unique 2.07, 2.07 A)
&rst
ixpk= 7284, nxpk= 1, iat= 920, 914, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 91 LEU HG 91 LEU QB 3.00 (# 7285:1 Preassigned 2.63, 2.82 A)
&rst
ixpk= 7285, nxpk= 1, iat=1352, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2=1349,1350,
&end
#
# 75 ILE QD1 75 ILE HG1+ 3.00 (# 7288:1 Unique 2.12, 2.52 A)
# CHANGE TO HG13
&rst
ixpk= 7288, nxpk= 1, iat= -1, 1111, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.00,
igr1=1113,1114,1115,
&end
#
# 86 ILE QD1 21 PRO HB+ 3.00 (# 7289:1 Unique 3.29, 4.35 A)
# CHANGED TO HB2
&rst
ixpk= 7289, nxpk= 1, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1280,1281,1282,
&end
#
# 29 VAL QG2 79 LEU HB+ 3.00 (# 7290:1 Preassigned 3.44, 4.98 A)
# CHANGED TO HB2
&rst
ixpk= 7290, nxpk= 1, iat= -1, 1172, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.70,
igr1= 449, 450, 451,
&end
#
# 91 LEU QD1 91 LEU QB 3.00 (# 7291:1 Preassigned 2.29, 3.48 A)
&rst
ixpk= 7291, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1354,1355,1356,
igr2=1349,1350,
&end
#
# 29 VAL QG1 21 PRO HB+ 3.00 (# 7292:1 Unique 2.21, 3.11 A)
# CHANGED TO HB2
&rst
ixpk= 7292, nxpk= 1, iat= -1, 345, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 445, 446, 447,
&end
#
# 91 LEU HG 91 LEU QB 3.00 (# 7311:1 Preassigned 2.63, 2.82 A)
&rst
ixpk= 7311, nxpk= 1, iat=1352, -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
igr2=1349,1350,
&end
#
# 0 AMB 1-1:7314 0 AMB 1-2:7314 3.00 (# 7314:1 Double Ambig)
&rst
ixpk= 7314, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
igr1= 661, 662,1177,1178,1179,
igr2= 655,1172,1173,
&end
#
# 91 LEU QD2 91 LEU QB 3.00 (# 7315:1 Preassigned 2.28, 3.14 A)
&rst
ixpk= 7315, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1358,1359,1360,
igr2=1349,1350,
&end
#
# 57 VAL QG1 49 ALA QB 3.00 (# 7342:1 Preassigned 2.38, 3.44 A)
&rst
ixpk= 7342, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 854, 855, 856,
igr2= 754, 755, 756,
&end
#
# 43 ILE QG2 43 ILE HB 3.00 (# 7345:1 Preassigned 2.30, 2.68 A)
&rst
ixpk= 7345, nxpk= 1, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 657, 658, 659,
&end
#
# 45 VAL QG2 43 ILE HB 3.00 (# 7354:1 Unique 2.92, 3.29 A)
&rst
ixpk= 7354, nxpk= 1, iat= -1, 655, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 694, 695, 696,
&end
#
# 0 AMB 1-1:7389 0 AMB 1-2:7389 3.00 (# 7389:1 Double Ambig)
&rst
ixpk= 7389, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
igr1= 345, 346, 431, 432, 433,
igr2= 342, 343, 921,
&end
#
# 61 ILE QG2 61 ILE HG13 3.00 (# 7411:1 Preassigned 2.42, 3.20 A)
&rst
ixpk= 7411, nxpk= 1, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 916, 917, 918,
&end
#
# 86 ILE QD1 21 PRO HG+ 3.00 (# 7414:1 Preassigned 2.63, 3.83 A)
# CHANGED TO HG3
&rst
ixpk= 7414, nxpk= 1, iat= -1, 343, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1280,1281,1282,
&end
#
# 29 VAL QG1 21 PRO HG+ 4.00 (# 7415:1 Preassigned 3.90, 4.63 A)
# CHANGED TO HG3
&rst
ixpk= 7415, nxpk= 1, iat= -1, 343, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1= 445, 446, 447,
&end
#
# 47 ALA QB 58 ALA QB 3.00 (# 7437:1 Preassigned 2.33, 3.95 A)
&rst
ixpk= 7437, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 728, 729, 730,
igr2= 868, 869, 870,
&end
#
# 20 ALA QB 21 PRO HD+ 3.00 (# 7441:1 Preassigned 2.44, 3.58 A)
#CHANGE TO HD2
&rst
ixpk= 7441, nxpk= 1, iat= -1, 339, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 332, 333, 334,
&end
#
# 48 VAL QG1 46 ARG HG- 3.00 (# 7502:1 Unique 2.74, 4.36 A)
# CHANGED TO R46 HG3
&rst
ixpk= 7502, nxpk= 1, iat= -1, 708, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.54,
igr1= 740, 741, 742,
&end
#
# 55 VAL QQG 52 ALA QB 3.00 (# 7504:1 Unique 3.16, 4.98 A)
&rst
ixpk= 7504, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36,
igr1= 826, 827, 828, 830, 831, 832,
igr2= 788, 789, 790,
&end
#
# 79 LEU HG 79 LEU HB- 3.00 (# 7519:1 Preassigned 2.76, 2.96 A)
# CHANGED TO HB3
&rst
ixpk= 7519, nxpk= 1, iat= 1175, 1173, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.30,
&end
#
# 29 VAL QG2 79 LEU HB- 4.00 (# 7521:1 Preassigned 3.44, 4.98 A)
# CHANGED TO HB3
&rst
ixpk= 7521, nxpk= 1, iat= -1, 1173, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.80,
igr1= 449, 450, 451,
&end
#
# 0 AMB 1-1:7530 0 AMB 1-2:7530 3.00 (# 7530:1 Double Ambig)
&rst
ixpk= 7530, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
igr1=1110,1111,1181,1182,1183,
igr2=1104,1172,1173,
&end
#
# 20 ALA QB 21 PRO HD- 3.00 (# 7552:1 Unique 2.44, 3.58 A)
# CHANGED TO P21 HD3
&rst
ixpk= 7552, nxpk= 1, iat= -1, 340, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 332, 333, 334,
&end
#
# 88 VAL QG2 88 VAL HB 3.00 (# 7564:1 Preassigned 2.56, 2.75 A)
&rst
ixpk= 7564, nxpk= 1, iat= -1,1311, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1317,1318,1319,
&end
#
# 29 VAL QG2 79 LEU HB- 4.00 (# 7566:1 Preassigned 3.44, 4.98 A)
# CHANGED TO HB3
&rst
ixpk= 7566, nxpk= 1, iat= -1, 1173, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.80,
igr1= 449, 450, 451,
&end
#
# 91 LEU QD2 88 VAL HB 4.00 (# 7568:1 Preassigned 2.26, 3.28 A)
&rst
ixpk= 7568, nxpk= 1, iat= -1,1311, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=1358,1359,1360,
&end
#
# 86 ILE HG1- 47 ALA QB 3.00 (# 7605:1 Preassigned 2.07, 3.22 A)
# CHANGED TO HG12
&rst
ixpk= 7605, nxpk= 1, iat= 1277, -1, r1= 1.30, r2= 1.80, r3= 3.44, r4= 4.04,
igr2= 728, 729, 730,
&end
#
# 79 LEU QD1 47 ALA QB 3.00 (# 7607:1 Preassigned 3.27, 4.32 A)
&rst
ixpk= 7607, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1=1177,1178,1179,
igr2= 728, 729, 730,
&end
#
# 57 VAL QG2 47 ALA QB 3.00 (# 7608:1 Preassigned 3.12, 4.19 A)
&rst
ixpk= 7608, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 858, 859, 860,
igr2= 728, 729, 730,
&end
#
# 79 LEU QD2 47 ALA QB 3.00 (# 7609:1 Preassigned 2.06, 2.99 A)
&rst
ixpk= 7609, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1=1181,1182,1183,
igr2= 728, 729, 730,
&end
#
# 0 AMB 1-1:7699 0 AMB 1-2:7699 3.00 (# 7699:1 Double Ambig)
&rst
ixpk= 7699, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 209, 210, 342, 343,
igr2= 206, 207, 345, 346,
&end
#
# 29 VAL QG2 29 VAL HB 3.00 (# 7704:1 Preassigned 2.35, 2.70 A)
&rst
ixpk= 7704, nxpk= 1, iat= -1, 443, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 449, 450, 451,
&end
#
# 91 LEU QD2 91 LEU HG 3.00 (# 7705:1 Preassigned 2.24, 2.45 A)
&rst
ixpk= 7705, nxpk= 1, iat= -1,1352, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1358,1359,1360,
&end
#
# 29 VAL QG1 0 AMB 1-2:7706 3.00 (# 7706:1 Single Ambig)
&rst
ixpk= 7706, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 445, 446, 447,
igr2= 345, 346, 443,
&end
#
# 61 ILE QD1 28 THR HG2 3.00 (# 7720:1 Preassigned 3.52, 4.94 A)
&rst
ixpk= 7720, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 923, 924, 925,
igr2= 431, 432, 433,
&end
#
# 79 LEU QD1 79 LEU HG 3.00 (# 7721:1 Preassigned 2.46, 2.65 A)
&rst
ixpk= 7721, nxpk= 1, iat= -1,1175, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1177,1178,1179,
&end
#
# 86 ILE QD1 21 PRO HB- 3.00 (# 7772:1 Unique 3.29, 4.35 A)
# CHANGED TO HB3
&rst
ixpk= 7772, nxpk= 1, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1280,1281,1282,
&end
#
# 30 VAL QG2 22 THR HG2 3.00 (# 7801:1 Preassigned 2.28, 3.35 A)
&rst
ixpk= 7801, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 465, 466, 467,
igr2= 358, 359, 360,
&end
#
# 79 LEU QD2 79 LEU HG 3.00 (# 7809:1 Preassigned 2.34, 2.56 A)
&rst
ixpk= 7809, nxpk= 1, iat= -1,1175, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1181,1182,1183,
&end
#
# 79 LEU QD1 79 LEU HG 3.00 (# 7818:1 Preassigned 2.46, 2.65 A)
&rst
ixpk= 7818, nxpk= 1, iat= -1,1175, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1177,1178,1179,
&end
#
# 85 ILE QG2 92 LYS HG3 3.00 (# 7847:1 Preassigned 3.05, 3.70 A)
&rst
ixpk= 7847, nxpk= 1, iat= -1,1372, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1254,1255,1256,
&end
#
# 45 VAL QG1 60 LEU QD2 3.00 (# 7920:1 Preassigned 2.46, 4.63 A)
&rst
ixpk= 7920, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 690, 691, 692,
igr2= 904, 905, 906,
&end
#
# 86 ILE QG2 21 PRO HG- 3.00 (# 7924:1 Unique 3.65, 4.49 A)
# CHANGED TO HG2
&rst
ixpk= 7924, nxpk= 1, iat= -1, 342, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1273,1274,1275,
&end
#
# 86 ILE QG2 21 PRO HG- 3.00 (# 7997:1 Preassigned 3.65, 4.49 A)
# CHANGED TO HG2
&rst
ixpk= 7997, nxpk= 1, iat= -1, 342, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1273,1274,1275,
&end
#
# 43 ILE HG1- 33 VAL QG2 3.00 (# 7998:1 Unique 3.87, 4.74 A)
# CHANGE TO HG12
&rst
ixpk= 7998, nxpk= 1, iat= 661, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr2= 513, 514, 515,
&end
#
# 86 ILE QD1 21 PRO HG- 3.00 (# 7999:1 Preassigned 2.63, 3.83 A)
# CHANGED TO HG2
&rst
ixpk= 7999, nxpk= 1, iat= -1, 342, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1280,1281,1282,
&end
#
# 85 ILE QG2 85 ILE HG13 3.00 (# 8000:1 Preassigned 3.26, 3.75 A)
&rst
ixpk= 8000, nxpk= 1, iat= -1,1259, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1254,1255,1256,
&end
#
# 61 ILE QD1 61 ILE QG2 3.00 (# 8031:1 Preassigned 2.72, 4.04 A)
&rst
ixpk= 8031, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 923, 924, 925,
igr2= 916, 917, 918,
&end
#
# 79 LEU QD2 86 ILE HG1- 3.00 (# 8105:1 Preassigned 3.49, 4.53 A)
# CHANGED TO HG12
&rst
ixpk= 8105, nxpk= 1, iat= -1, 1277, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04,
igr1=1181,1182,1183,
&end
#
# 79 LEU QD2 86 ILE HG1- 3.00 (# 8169:1 Preassigned 3.49, 4.53 A)
# CHANGED TO HG12
&rst
ixpk= 8169, nxpk= 1, iat= -1, 1277, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04,
igr1=1181,1182,1183,
&end
#
# 79 LEU QD2 86 ILE HG1- 3.00 (# 8170:1 Preassigned 3.49, 4.53 A)
# CHANGED TO HG12
&rst
ixpk= 8170, nxpk= 1, iat= -1, 1277, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04,
igr1=1181,1182,1183,
&end
#
# 86 ILE QD1 0 AMB 1-2:8171 3.00 (# 8171:1 Single Ambig)
&rst
ixpk= 8171, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
igr1=1280,1281,1282,
igr2=1273,1274,1275,1277,1278,
&end
#
# 86 ILE QD1 79 LEU QD1 3.00 (# 8292:1 Preassigned 2.30, 3.23 A)
&rst
ixpk= 8292, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1=1280,1281,1282,
igr2=1177,1178,1179,
&end
#
# 29 VAL QG2 79 LEU QD1 4.00 (# 8294:1 Preassigned 2.49, 4.35 A)
&rst
ixpk= 8294, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27,
igr1= 449, 450, 451,
igr2=1177,1178,1179,
&end
#
# 29 VAL QG1 79 LEU QD1 4.00 (# 8311:1 Unique 3.29, 4.68 A)
&rst
ixpk= 8311, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27,
igr1= 445, 446, 447,
igr2=1177,1178,1179,
&end
#
# 43 ILE QG2 43 ILE HG1- 3.00 (# 8328:1 Preassigned 2.45, 3.59 A)
# CHANGE TO 43 ILE QG2 to HG12
&rst
ixpk= 8328, nxpk= 1, iat= -1, 661, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 657, 658, 659,
&end
#
# 43 ILE QG2 43 ILE QD1 3.00 (# 8408:1 Preassigned 2.16, 3.40 A)
&rst
ixpk= 8408, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 657, 658, 659,
igr2= 664, 665, 666,
&end
#
# 88 VAL QG1 33 VAL QG1 3.00 (# 8437:1 Preassigned 2.41, 4.30 A)
&rst
ixpk= 8437, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1=1313,1314,1315,
igr2= 509, 510, 511,
&end
#
# 43 ILE QG2 75 ILE QD1 3.00 (# 8471:1 Preassigned 2.29, 4.08 A)
&rst
ixpk= 8471, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 657, 658, 659,
igr2=1113,1114,1115,
&end
#
# 91 LEU QD2 33 VAL QG1 4.00 (# 8488:1 Preassigned 3.05, 4.00 A)
&rst
ixpk= 8488, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27,
igr1=1358,1359,1360,
igr2= 509, 510, 511,
&end
#
# 43 ILE QG2 88 VAL QG2 3.00 (# 8663:1 Unique 2.57, 3.63 A)
&rst
ixpk= 8663, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1= 657, 658, 659,
igr2=1317,1318,1319,
&end
#
# 67 MET HB2 15 PHE HZ 4.00 (# 9434:1 Unique 4.08, 4.08 A)
&rst
ixpk= 9434, nxpk= 1, iat=1003, 236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end
#
# 44 PRO HG+ 15 PHE HZ 4.00 (# 9435:1 Preassigned 3.88, 4.09 A)
# CHANGED TO HG3
&rst
ixpk= 9435, nxpk= 1, iat= 675, 236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
&end
#
# 0 AMB 1-1:9436 0 AMB 1-2:9436 3.00 (# 9436:1 Double Ambig)
&rst
ixpk= 9436, nxpk= 1, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83,
igr1=1090, 537, 545,
igr2=1088, 539, 543,
&end
#
# 85 ILE QG2 85 ILE HA 3.00 (# 9437:1 Preassigned 2.57, 3.19 A)
&rst
ixpk= 9437, nxpk= 1, iat= -1,1250, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1254,1255,1256,
&end
#
# 85 ILE QG2 85 ILE HA 3.00 (# 9438:1 Preassigned 2.57, 3.19 A)
&rst
ixpk= 9438, nxpk= 1, iat= -1,1250, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1=1254,1255,1256,
&end
#
# 58 ALA QB 58 ALA HA 3.00 (# 9441:1 Preassigned 2.43, 2.64 A)
&rst
ixpk= 9441, nxpk= 1, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 868, 869, 870,
&end
#
# 58 ALA QB 58 ALA HA 3.00 (# 9443:1 Preassigned 2.43, 2.64 A)
&rst
ixpk= 9443, nxpk= 1, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
igr1= 868, 869, 870,
&end
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