NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
27085 |
2ozw   |
6625 | cing | 1-original | 2 | AMBER | distance | NOE | ambi |
#
# 105 SER HN 104 ILE QG2 3.5 (# 3:20 Unique)
&rst
ixpk= 3, nxpk= 20, iat=1569, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
igr2=1556,1557,1558,
&end
#
# 104 ILE HG1+ 104 ILE QG2 2.8 (# 4:20 Unique)
&rst
ixpk= 4, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1560,1561,
igr2=1556,1557,1558,
&end
#
# 104 ILE HA 104 ILE QG2 2.8 (# 7:20 Unique)
&rst
ixpk= 7, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1556,1557,1558,
&end
#
# 108 LYS HE+ 104 ILE QG2 4.5 (# 8:20 Unique)
&rst
ixpk= 8, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1622,1623,
igr2=1556,1557,1558,
&end
#
# 108 LYS HE- 104 ILE QG2 3.5 (# 11:20 Unique)
&rst
ixpk= 11, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1622,1623,
igr2=1556,1557,1558,
&end
#
# 104 ILE HN 104 ILE QG2 4.5 (# 12:20 Unique)
&rst
ixpk= 12, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1556,1557,1558,
&end
#
# 10 PRO HD- 9 ILE QG2 4.5 (# 13:20 Unique)
&rst
ixpk= 13, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 137, 138,
igr2= 123, 124, 125,
&end
#
# 0 AMB 20-2:14 0 AMB 20-1:14 4.5 (# 14:20 Double)
&rst
ixpk= 14, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1550, 117,
igr2=1556,1557,1558, 123, 124, 125,
&end
#
# 107 GLU HN 104 ILE QG2 5.5 (# 16:20 Unique)
&rst
ixpk= 16, nxpk= 20, iat=1594, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1556,1557,1558,
&end
#
# 0 AMB 20-2:17 0 AMB 20-1:17 2.8 (# 17:20 Double)
&rst
ixpk= 17, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1=1560,1561, 127, 128,
igr2=1556,1557,1558, 123, 124, 125,
&end
#
# 0 AMB 20-2:18 0 AMB 20-1:18 5.5 (# 18:20 Double)
&rst
ixpk= 18, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84,
igr1= 71,1573, 670, 671,
igr2= 123, 124, 125,1556,1557,1558,
&end
#
# 9 ILE HA 9 ILE QG2 3.5 (# 19:20 Unique)
&rst
ixpk= 19, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 123, 124, 125,
&end
#
# 41 LYS HE+ 9 ILE QG2 5.5 (# 20:20 Unique)
&rst
ixpk= 20, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 601, 602,
igr2= 123, 124, 125,
&end
#
# 0 AMB 20-2:21 0 AMB 20-1:21 4.5 (# 21:20 Double)
&rst
ixpk= 21, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1=1616,1617,1619,1620, 598, 599,
igr2=1556,1557,1558, 123, 124, 125,
&end
#
# 9 ILE HB 9 ILE QG2 2.8 (# 22:20 Unique)
&rst
ixpk= 22, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 123, 124, 125,
&end
#
# 0 AMB 20-2:23 104 ILE QG2 2.8 (# 23:20 Single)
&rst
ixpk= 23, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1=1554, 614, 615, 617, 618,
igr2=1556,1557,1558,
&end
#
# 0 AMB 20-2:24 0 AMB 20-1:24 3.5 (# 24:20 Double)
&rst
ixpk= 24, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 974, 975, 976,1554, 614, 615,
igr2= 123, 124, 125,1556,1557,1558,
&end
#
# 0 AMB 20-2:25 9 ILE QG2 5.5 (# 25:20 Single)
&rst
ixpk= 25, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 140, 141,1023,
igr2= 123, 124, 125,
&end
#
# 42 GLU HG+ 104 ILE QG2 4.5 (# 27:20 Unique)
&rst
ixpk= 27, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 617, 618,
igr2=1556,1557,1558,
&end
#
# 0 AMB 20-2:28 104 ILE QG2 4.5 (# 28:20 Single)
&rst
ixpk= 28, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 617, 618,1598,1599,
igr2=1556,1557,1558,
&end
#
# 41 LYS HE- 9 ILE QG2 4.5 (# 29:20 Unique)
&rst
ixpk= 29, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 601, 602,
igr2= 123, 124, 125,
&end
#
# 107 GLU HN 104 ILE QG2 5.5 (# 30:20 Unique)
&rst
ixpk= 30, nxpk= 20, iat=1594, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1556,1557,1558,
&end
#
# 0 AMB 20-2:32 9 ILE QG2 4.5 (# 32:20 Single)
&rst
ixpk= 32, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 635, 636, 595, 596, 923, 924, 925, 927, 928, 929,
igr2= 123, 124, 125,
&end
#
# 0 AMB 20-2:33 9 ILE QG2 4.5 (# 33:20 Single)
&rst
ixpk= 33, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 635, 636, 923, 924, 925, 927, 928, 929,
igr2= 123, 124, 125,
&end
#
# 0 AMB 20-2:34 0 AMB 20-1:34 4.5 (# 34:20 Double)
&rst
ixpk= 34, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1= 353, 635, 636, 51, 52, 53,
igr2=1556,1557,1558, 123, 124, 125,
&end
#
# 24 LEU HG 104 ILE QG2 4.5 (# 35:20 Unique)
&rst
ixpk= 35, nxpk= 20, iat= 353, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1556,1557,1558,
&end
#
# 0 AMB 20-2:36 104 ILE QG2 3.5 (# 36:20 Single)
&rst
ixpk= 36, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1560,1561,1619,1620,
igr2=1556,1557,1558,
&end
#
# 9 ILE HG1- 9 ILE QG2 3.5 (# 37:20 Unique)
&rst
ixpk= 37, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 127, 128,
igr2= 123, 124, 125,
&end
#
# 0 AMB 20-2:38 104 ILE QG2 3.5 (# 38:20 Single)
&rst
ixpk= 38, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 614, 615,1619,1620,
igr2=1556,1557,1558,
&end
#
# 10 PRO HD+ 9 ILE QG2 4.5 (# 41:20 Unique)
&rst
ixpk= 41, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 137, 138,
igr2= 123, 124, 125,
&end
#
# 26 ARG HN 25 ILE QG2 4.5 (# 44:20 Unique)
&rst
ixpk= 44, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 371, 372, 373,
&end
#
# 57 TYR HE 25 ILE QG2 3.5 (# 45:20 Unique)
&rst
ixpk= 45, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 872, 877,
igr2= 371, 372, 373,
&end
#
# 71 CYS HA 25 ILE QG2 4.5 (# 46:20 Unique)
&rst
ixpk= 46, nxpk= 20, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 371, 372, 373,
&end
#
# 72 GLU HN 25 ILE QG2 3.5 (# 48:20 Unique)
&rst
ixpk= 48, nxpk= 20, iat=1077, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 371, 372, 373,
&end
#
# 0 AMB 20-2:49 25 ILE QG2 2.8 (# 49:20 Single)
&rst
ixpk= 49, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 369, 375, 376,
igr2= 371, 372, 373,
&end
#
# 71 CYS HB3 25 ILE QG2 3.5 (# 50:20 Unique)
&rst
ixpk= 50, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 371, 372, 373,
&end
#
# 27 VAL HA 25 ILE QG2 4.5 (# 51:20 Unique)
&rst
ixpk= 51, nxpk= 20, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 371, 372, 373,
&end
#
# 43 ILE HN 25 ILE QG2 5.5 (# 52:20 Unique)
&rst
ixpk= 52, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 371, 372, 373,
&end
#
# 71 CYS HB2 25 ILE QG2 3.5 (# 53:20 Unique)
&rst
ixpk= 53, nxpk= 20, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 371, 372, 373,
&end
#
# 73 CYS HA 25 ILE QG2 5.5 (# 54:20 Unique)
&rst
ixpk= 54, nxpk= 20, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 371, 372, 373,
&end
#
# 43 ILE QD1 25 ILE QG2 3.5 (# 55:20 Unique)
&rst
ixpk= 55, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 638, 639, 640,
igr2= 371, 372, 373,
&end
#
# 57 TYR HD 25 ILE QG2 4.5 (# 56:20 Unique)
&rst
ixpk= 56, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 870, 879,
igr2= 371, 372, 373,
&end
#
# 0 AMB 20-2:57 25 ILE QG2 5.5 (# 57:20 Single)
&rst
ixpk= 57, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1=1081,1082, 629, 974, 975, 976,
igr2= 371, 372, 373,
&end
#
# 0 AMB 20-2:58 14 ILE QG2 2.8 (# 58:20 Single)
&rst
ixpk= 58, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 200, 201, 168, 169, 170, 172, 173, 174,
igr2= 196, 197, 198,
&end
#
# 25 ILE HN 25 ILE QG2 4.5 (# 59:20 Unique)
&rst
ixpk= 59, nxpk= 20, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 371, 372, 373,
&end
#
# 14 ILE HN 14 ILE QG2 4.5 (# 60:20 Unique)
&rst
ixpk= 60, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 196, 197, 198,
&end
#
# 14 ILE QG2 12 VAL HA 7.0 (# 61:20)
&rst
ixpk= 61, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr1= 196, 197, 198,
&end
#
# 13 ASP HN 14 ILE QG2 4.5 (# 62:20 Unique)
&rst
ixpk= 62, nxpk= 20, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 196, 197, 198,
&end
#
# 79 ILE QD1 14 ILE QG2 2.8 (# 64:20 Unique)
&rst
ixpk= 64, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1180,1181,1182,
igr2= 196, 197, 198,
&end
#
# 14 ILE HG1+ 14 ILE QG2 3.5 (# 66:20 Unique)
&rst
ixpk= 66, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 200, 201,
igr2= 196, 197, 198,
&end
#
# 0 AMB 20-2:67 14 ILE QG2 2.8 (# 67:20 Single)
&rst
ixpk= 67, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 192, 662,
igr2= 196, 197, 198,
&end
#
# 46 GLY HN 14 ILE QG2 3.5 (# 69:20 Unique)
&rst
ixpk= 69, nxpk= 20, iat= 684, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 196, 197, 198,
&end
#
# 0 AMB 20-2:70 14 ILE QG2 4.5 (# 70:20 Single)
&rst
ixpk= 70, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 686, 687, 670, 671,
igr2= 196, 197, 198,
&end
#
# 14 ILE HB 14 ILE QG2 3.5 (# 72:20 Unique)
&rst
ixpk= 72, nxpk= 20, iat= 194, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 196, 197, 198,
&end
#
# 0 AMB 20-2:74 14 ILE QG2 4.5 (# 74:20 Single)
&rst
ixpk= 74, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57,
igr1=1173,1174,1175,1177,1178,
igr2= 196, 197, 198,
&end
#
# 88 ILE HA 79 ILE QG2 5.5 (# 75:20 Unique)
&rst
ixpk= 75, nxpk= 20, iat=1317, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1173,1174,1175,
&end
#
# 79 ILE HG1- 79 ILE QG2 4.5 (# 76:20 Unique)
&rst
ixpk= 76, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1177,1178,
igr2=1173,1174,1175,
&end
#
# 0 AMB 20-2:77 79 ILE QG2 2.8 (# 77:20 Single)
&rst
ixpk= 77, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1=1321,1322,1323,1171,1357,1358,1359,1361,1362,1363,
igr2=1173,1174,1175,
&end
#
# 79 ILE QD1 79 ILE QG2 2.8 (# 79:20 Unique)
&rst
ixpk= 79, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1180,1181,1182,
igr2=1173,1174,1175,
&end
#
# 80 SER HN 79 ILE QG2 4.5 (# 81:20 Unique)
&rst
ixpk= 81, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1173,1174,1175,
&end
#
# 79 ILE HN 79 ILE QG2 5.5 (# 82:20 Unique)
&rst
ixpk= 82, nxpk= 20, iat=1167, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1173,1174,1175,
&end
#
# 79 ILE HA 79 ILE QG2 3.5 (# 83:20 Unique)
&rst
ixpk= 83, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1173,1174,1175,
&end
#
# 101 GLN HB+ 103 ALA MB 4.5 (# 85:20 Unique)
&rst
ixpk= 85, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1510,1511,
igr2=1544,1545,1546,
&end
#
# 110 LYS HN 111 ALA MB 5.5 (# 86:20 Unique)
&rst
ixpk= 86, nxpk= 20, iat=1650, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1676,1677,1678,
&end
#
# 0 AMB 20-2:88 111 ALA MB 2.8 (# 88:20 Single)
&rst
ixpk= 88, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1674,1611,
igr2=1676,1677,1678,
&end
#
# 113 TYR HN 111 ALA MB 5.5 (# 89:20 Unique)
&rst
ixpk= 89, nxpk= 20, iat=1704, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1676,1677,1678,
&end
#
# 112 LYS HN 111 ALA MB 3.5 (# 90:20 Unique)
&rst
ixpk= 90, nxpk= 20, iat=1682, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1676,1677,1678,
&end
#
# 111 ALA HN 111 ALA MB 2.8 (# 91:20 Unique)
&rst
ixpk= 91, nxpk= 20, iat=1672, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1676,1677,1678,
&end
#
# 79 ILE HA 79 ILE QG2 5.5 (# 92:20 Unique)
&rst
ixpk= 92, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1173,1174,1175,
&end
#
# 120 TRP HD1 103 ALA MB 5.5 (# 93:20 Unique)
&rst
ixpk= 93, nxpk= 20, iat=1825, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1544,1545,1546,
&end
#
# 104 ILE HG1- 103 ALA MB 4.5 (# 96:20 Unique)
&rst
ixpk= 96, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1560,1561,
igr2=1544,1545,1546,
&end
#
# 120 TRP HE1 103 ALA MB 3.5 (# 97:20 Unique)
&rst
ixpk= 97, nxpk= 20, iat=1827, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1544,1545,1546,
&end
#
# 104 ILE HN 103 ALA MB 3.5 (# 98:20 Unique)
&rst
ixpk= 98, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1544,1545,1546,
&end
#
# 103 ALA HA 103 ALA MB 2.8 (# 99:20 Unique)
&rst
ixpk= 99, nxpk= 20, iat=1542, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1544,1545,1546,
&end
#
# 103 ALA HN 103 ALA MB 3.5 (# 100:20 Unique)
&rst
ixpk= 100, nxpk= 20, iat=1540, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1544,1545,1546,
&end
#
# 120 TRP HZ2 103 ALA MB 3.5 (# 101:20 Unique)
&rst
ixpk= 101, nxpk= 20, iat=1830, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1544,1545,1546,
&end
#
# 8 LEU MDY 7 ALA MB 4.5 (# 103:20 Unique)
&rst
ixpk= 103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 92, 93, 94,
&end
#
# 7 ALA HA 7 ALA MB 2.8 (# 104:20 Unique)
&rst
ixpk= 104, nxpk= 20, iat= 90, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 92, 93, 94,
&end
#
# 0 AMB 20-2:105 103 ALA MB 5.5 (# 105:20 Single)
&rst
ixpk= 105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1832,1594,1834,
igr2=1544,1545,1546,
&end
#
# 8 LEU HN 7 ALA MB 3.5 (# 106:20 Unique)
&rst
ixpk= 106, nxpk= 20, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 92, 93, 94,
&end
#
# 7 ALA HN 7 ALA MB 2.8 (# 107:20 Unique)
&rst
ixpk= 107, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 92, 93, 94,
&end
#
# 8 LEU HA 7 ALA MB 4.5 (# 108:20 Unique)
&rst
ixpk= 108, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 92, 93, 94,
&end
#
# 0 AMB 20-2:109 103 ALA MB 4.5 (# 109:20 Single)
&rst
ixpk= 109, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1513,1514,1598,1599,
igr2=1544,1545,1546,
&end
#
# 0 AMB 20-2:111 0 AMB 20-1:111 5.5 (# 111:20 Double)
&rst
ixpk= 111, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1= 511, 69, 441,
igr2= 456, 457, 458, 92, 93, 94,
&end
#
# 0 AMB 20-2:113 30 ALA MB 4.5 (# 113:20 Single)
&rst
ixpk= 113, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 443, 478,
igr2= 456, 457, 458,
&end
#
# 8 LEU MDX 7 ALA MB 3.5 (# 115:20 Unique)
&rst
ixpk= 115, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 92, 93, 94,
&end
#
# 31 PRO HB+ 35 ALA MB 5.5 (# 116:20 Unique)
&rst
ixpk= 116, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 469, 470,
igr2= 522, 523, 524,
&end
#
# 0 AMB 20-2:117 0 AMB 20-1:117 5.5 (# 117:20 Double)
&rst
ixpk= 117, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 472, 538,
igr2= 522, 523, 524, 456, 457, 458,
&end
#
# 87 LYS HG- 88 ILE QG2 5.5 (# 118:20 Unique)
&rst
ixpk= 118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1300,1301,
igr2=1321,1322,1323,
&end
#
# 118 VAL MGY 88 ILE QG2 4.5 (# 119:20 Unique)
&rst
ixpk= 119, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1793,1794,1795,1797,1798,1799,
igr2=1321,1322,1323,
&end
#
# 0 AMB 20-2:120 35 ALA MB 3.5 (# 120:20 Single)
&rst
ixpk= 120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 463, 464, 529, 530,
igr2= 522, 523, 524,
&end
#
# 44 VAL HN 43 ILE QG2 4.5 (# 121:20 Unique)
&rst
ixpk= 121, nxpk= 20, iat= 644, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 631, 632, 633,
&end
#
# 41 LYS HD+ 43 ILE QG2 3.5 (# 122:20 Unique)
&rst
ixpk= 122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 598, 599,
igr2= 631, 632, 633,
&end
#
# 0 AMB 20-2:123 35 ALA MB 3.5 (# 123:20 Single)
&rst
ixpk= 123, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 463, 464, 529, 530,
igr2= 522, 523, 524,
&end
#
# 11 ASP HA 43 ILE QG2 2.8 (# 124:20 Unique)
&rst
ixpk= 124, nxpk= 20, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 631, 632, 633,
&end
#
# 43 ILE HA 43 ILE QG2 2.8 (# 125:20 Unique)
&rst
ixpk= 125, nxpk= 20, iat= 627, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 631, 632, 633,
&end
#
# 41 LYS HE+ 43 ILE QG2 3.5 (# 126:20 Unique)
&rst
ixpk= 126, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 601, 602,
igr2= 631, 632, 633,
&end
#
# 42 GLU HA 43 ILE QG2 4.5 (# 127:20 Unique)
&rst
ixpk= 127, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 631, 632, 633,
&end
#
# 0 AMB 20-2:130 43 ILE QG2 3.5 (# 130:20 Single)
&rst
ixpk= 130, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 121, 592, 593, 412,
igr2= 631, 632, 633,
&end
#
# 28 HIS HB3 30 ALA MB 5.5 (# 132:20 Unique)
&rst
ixpk= 132, nxpk= 20, iat= 429, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 456, 457, 458,
&end
#
# 41 LYS HD- 43 ILE QG2 4.5 (# 133:20 Unique)
&rst
ixpk= 133, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 598, 599,
igr2= 631, 632, 633,
&end
#
# 0 AMB 20-2:135 43 ILE QG2 2.8 (# 135:20 Single)
&rst
ixpk= 135, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 595, 596, 635, 636,
igr2= 631, 632, 633,
&end
#
# 43 ILE QD1 43 ILE QG2 2.8 (# 136:20 Unique)
&rst
ixpk= 136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 638, 639, 640,
igr2= 631, 632, 633,
&end
#
# 43 ILE HB 43 ILE QG2 2.8 (# 137:20 Unique)
&rst
ixpk= 137, nxpk= 20, iat= 629, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 631, 632, 633,
&end
#
# 41 LYS HE- 43 ILE QG2 3.5 (# 139:20 Unique)
&rst
ixpk= 139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 601, 602,
igr2= 631, 632, 633,
&end
#
# 45 ARG HE 43 ILE QG2 5.5 (# 140:20 Unique)
&rst
ixpk= 140, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 631, 632, 633,
&end
#
# 43 ILE HG1- 43 ILE QG2 3.5 (# 141:20 Unique)
&rst
ixpk= 141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 635, 636,
igr2= 631, 632, 633,
&end
#
# 0 AMB 20-2:142 54 ALA MB 5.5 (# 142:20 Single)
&rst
ixpk= 142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 883,1444,
igr2= 825, 826, 827,
&end
#
# 79 ILE QG2 88 ILE QG2 2.8 (# 144:20 Unique)
&rst
ixpk= 144, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1=1173,1174,1175,
igr2=1321,1322,1323,
&end
#
# 88 ILE HA 88 ILE QG2 4.5 (# 145:20 Unique)
&rst
ixpk= 145, nxpk= 20, iat=1317, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1321,1322,1323,
&end
#
# 0 AMB 20-2:146 0 AMB 20-1:146 2.8 (# 146:20 Double)
&rst
ixpk= 146, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 520, 454,
igr2= 522, 523, 524, 456, 457, 458,
&end
#
# 52 TYR HB- 54 ALA MB 3.5 (# 148:20 Unique)
&rst
ixpk= 148, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 787, 788,
igr2= 825, 826, 827,
&end
#
# 52 TYR HD 54 ALA MB 5.5 (# 149:20 Unique)
&rst
ixpk= 149, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 791, 800,
igr2= 825, 826, 827,
&end
#
# 43 ILE HN 43 ILE QG2 3.5 (# 150:20 Unique)
&rst
ixpk= 150, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 631, 632, 633,
&end
#
# 57 TYR HB3 54 ALA MB 4.5 (# 151:20 Unique)
&rst
ixpk= 151, nxpk= 20, iat= 867, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 825, 826, 827,
&end
#
# 97 TYR HD 96 ALA MB 5.5 (# 153:20 Unique)
&rst
ixpk= 153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1462,1471,
igr2=1448,1449,1450,
&end
#
# 0 AMB 20-2:154 54 ALA MB 5.5 (# 154:20 Single)
&rst
ixpk= 154, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1= 793, 798, 870, 879,1462,1471,
igr2= 825, 826, 827,
&end
#
# 55 ASP HA 54 ALA MB 5.5 (# 155:20 Unique)
&rst
ixpk= 155, nxpk= 20, iat= 833, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 825, 826, 827,
&end
#
# 54 ALA HN 54 ALA MB 2.8 (# 156:20 Unique)
&rst
ixpk= 156, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 825, 826, 827,
&end
#
# 54 ALA HA 54 ALA MB 2.8 (# 158:20 Unique)
&rst
ixpk= 158, nxpk= 20, iat= 823, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 825, 826, 827,
&end
#
# 35 ALA HA 35 ALA MB 2.8 (# 159:20 Unique)
&rst
ixpk= 159, nxpk= 20, iat= 520, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 522, 523, 524,
&end
#
# 0 AMB 20-2:160 54 ALA MB 4.5 (# 160:20 Single)
&rst
ixpk= 160, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 787, 788,1434,1435,
igr2= 825, 826, 827,
&end
#
# 57 TYR HN 54 ALA MB 5.5 (# 161:20 Unique)
&rst
ixpk= 161, nxpk= 20, iat= 862, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 825, 826, 827,
&end
#
# 55 ASP HN 54 ALA MB 3.5 (# 162:20 Unique)
&rst
ixpk= 162, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 825, 826, 827,
&end
#
# 0 AMB 20-2:163 35 ALA MB 2.8 (# 163:20 Single)
&rst
ixpk= 163, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 463, 464, 529, 530,
igr2= 522, 523, 524,
&end
#
# 97 TYR HE 54 ALA MB 3.5 (# 164:20 Unique)
&rst
ixpk= 164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1464,1469,
igr2= 825, 826, 827,
&end
#
# 35 ALA HN 35 ALA MB 3.5 (# 165:20 Unique)
&rst
ixpk= 165, nxpk= 20, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 522, 523, 524,
&end
#
# 96 ALA MB 54 ALA MB 3.5 (# 166:20 Unique)
&rst
ixpk= 166, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1448,1449,1450,
igr2= 825, 826, 827,
&end
#
# 96 ALA HN 96 ALA MB 4.5 (# 167:20 Unique)
&rst
ixpk= 167, nxpk= 20, iat=1444, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1448,1449,1450,
&end
#
# 97 TYR HE 96 ALA MB 5.5 (# 168:20 Unique)
&rst
ixpk= 168, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1464,1469,
igr2=1448,1449,1450,
&end
#
# 54 ALA MB 96 ALA MB 4.5 (# 169:20 Unique)
&rst
ixpk= 169, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 825, 826, 827,
igr2=1448,1449,1450,
&end
#
# 96 ALA HA 96 ALA MB 2.8 (# 170:20 Unique)
&rst
ixpk= 170, nxpk= 20, iat=1446, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1448,1449,1450,
&end
#
# 97 TYR HN 96 ALA MB 4.5 (# 173:20 Unique)
&rst
ixpk= 173, nxpk= 20, iat=1454, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1448,1449,1450,
&end
#
# 97 TYR HA 96 ALA MB 5.5 (# 174:20 Unique)
&rst
ixpk= 174, nxpk= 20, iat=1456, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1448,1449,1450,
&end
#
# 31 PRO HB+ 35 ALA MB 5.5 (# 175:20 Unique)
&rst
ixpk= 175, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 469, 470,
igr2= 522, 523, 524,
&end
#
# 0 AMB 20-2:176 35 ALA MB 4.5 (# 176:20 Single)
&rst
ixpk= 176, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 472, 538,
igr2= 522, 523, 524,
&end
#
# 45 ARG HN 56 ILE QG2 5.5 (# 177:20 Unique)
&rst
ixpk= 177, nxpk= 20, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 849, 850, 851,
&end
#
# 46 GLY HA+ 56 ILE QG2 5.5 (# 178:20 Unique)
&rst
ixpk= 178, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 686, 687,
igr2= 849, 850, 851,
&end
#
# 45 ARG HB2 56 ILE QG2 3.5 (# 179:20 Unique)
&rst
ixpk= 179, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 849, 850, 851,
&end
#
# 47 TYR HE 56 ILE QG2 3.5 (# 181:20 Unique)
&rst
ixpk= 181, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 701, 706,
igr2= 849, 850, 851,
&end
#
# 56 ILE HA 56 ILE QG2 2.8 (# 182:20 Unique)
&rst
ixpk= 182, nxpk= 20, iat= 845, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 849, 850, 851,
&end
#
# 47 TYR HD 56 ILE QG2 3.5 (# 183:20 Unique)
&rst
ixpk= 183, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 699, 708,
igr2= 849, 850, 851,
&end
#
# 56 ILE HG1- 0 AMB 20-1:184 2.8 (# 184:20 Single)
&rst
ixpk= 184, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 853, 854,
igr2= 762, 763, 764, 849, 850, 851,
&end
#
# 60 VAL MGY 56 ILE QG2 2.8 (# 185:20 Unique)
&rst
ixpk= 185, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 849, 850, 851,
&end
#
# 47 TYR HN 0 AMB 20-1:186 5.5 (# 186:20 Single)
&rst
ixpk= 186, nxpk= 20, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 762, 763, 764, 849, 850, 851,
&end
#
# 23 VAL HN 56 ILE QG2 5.5 (# 187:20 Unique)
&rst
ixpk= 187, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 849, 850, 851,
&end
#
# 49 TRP HZ3 50 ALA MB 4.5 (# 188:20 Unique)
&rst
ixpk= 188, nxpk= 20, iat= 751, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 762, 763, 764,
&end
#
# 57 TYR HN 56 ILE QG2 4.5 (# 189:20 Unique)
&rst
ixpk= 189, nxpk= 20, iat= 862, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 849, 850, 851,
&end
#
# 56 ILE HB 56 ILE QG2 2.8 (# 190:20 Unique)
&rst
ixpk= 190, nxpk= 20, iat= 847, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 849, 850, 851,
&end
#
# 0 AMB 20-2:191 100 ALA MB 5.5 (# 191:20 Single)
&rst
ixpk= 191, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 353,1107,
igr2=1500,1501,1502,
&end
#
# 0 AMB 20-2:193 0 AMB 20-1:193 3.5 (# 193:20 Double)
&rst
ixpk= 193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 853, 854, 853, 854,
igr2= 762, 763, 764, 849, 850, 851,
&end
#
# 0 AMB 20-2:194 56 ILE QG2 4.5 (# 194:20 Single)
&rst
ixpk= 194, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 665, 902, 903,
igr2= 849, 850, 851,
&end
#
# 0 AMB 20-2:195 56 ILE QG2 5.5 (# 195:20 Single)
&rst
ixpk= 195, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 667, 668, 291,
igr2= 849, 850, 851,
&end
#
# 60 VAL HB 56 ILE QG2 4.5 (# 196:20 Unique)
&rst
ixpk= 196, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 849, 850, 851,
&end
#
# 0 AMB 20-2:197 0 AMB 20-1:197 5.5 (# 197:20 Double)
&rst
ixpk= 197, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 311, 693,
igr2= 849, 850, 851, 762, 763, 764,
&end
#
# 75 GLY HN 100 ALA MB 4.5 (# 198:20 Unique)
&rst
ixpk= 198, nxpk= 20, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1500,1501,1502,
&end
#
# 99 PRO HA 100 ALA MB 4.5 (# 199:20 Unique)
&rst
ixpk= 199, nxpk= 20, iat=1492, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1500,1501,1502,
&end
#
# 60 VAL HN 56 ILE QG2 5.5 (# 200:20 Unique)
&rst
ixpk= 200, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 849, 850, 851,
&end
#
# 102 HIS HD2 100 ALA MB 4.5 (# 201:20 Unique)
&rst
ixpk= 201, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1500,1501,1502,
&end
#
# 0 AMB 20-2:203 100 ALA MB 3.5 (# 203:20 Single)
&rst
ixpk= 203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1124,1125,1525,
igr2=1500,1501,1502,
&end
#
# 73 CYS HB- 100 ALA MB 5.5 (# 204:20 Unique)
&rst
ixpk= 204, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1096,1097,
igr2=1500,1501,1502,
&end
#
# 77 GLY HA+ 100 ALA MB 5.5 (# 205:20 Unique)
&rst
ixpk= 205, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1138,1139,
igr2=1500,1501,1502,
&end
#
# 100 ALA HA 100 ALA MB 2.8 (# 208:20 Unique)
&rst
ixpk= 208, nxpk= 20, iat=1498, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1500,1501,1502,
&end
#
# 23 VAL HA 100 ALA MB 4.5 (# 209:20 Unique)
&rst
ixpk= 209, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1500,1501,1502,
&end
#
# 56 ILE HN 0 AMB 20-1:211 4.5 (# 211:20 Single)
&rst
ixpk= 211, nxpk= 20, iat= 843, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 762, 763, 764, 849, 850, 851,
&end
#
# 101 GLN HN 100 ALA MB 2.8 (# 212:20 Unique)
&rst
ixpk= 212, nxpk= 20, iat=1506, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1500,1501,1502,
&end
#
# 100 ALA HN 100 ALA MB 2.8 (# 214:20 Unique)
&rst
ixpk= 214, nxpk= 20, iat=1496, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1500,1501,1502,
&end
#
# 24 LEU HB- 100 ALA MB 2.8 (# 215:20 Unique)
&rst
ixpk= 215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 350, 351,
igr2=1500,1501,1502,
&end
#
# 2 ALA HN 2 ALA MB 4.5 (# 216:20 Unique)
&rst
ixpk= 216, nxpk= 20, iat= 21, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 25, 26, 27,
&end
#
# 101 GLN HG- 100 ALA MB 4.5 (# 217:20 Unique)
&rst
ixpk= 217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1513,1514,
igr2=1500,1501,1502,
&end
#
# 49 TRP HZ3 0 AMB 20-1:218 4.5 (# 218:20 Single)
&rst
ixpk= 218, nxpk= 20, iat= 751, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 762, 763, 764, 849, 850, 851,
&end
#
# 24 LEU HA 100 ALA MB 4.5 (# 219:20 Unique)
&rst
ixpk= 219, nxpk= 20, iat= 348, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1500,1501,1502,
&end
#
# 22 TYR HE 100 ALA MB 3.5 (# 220:20 Unique)
&rst
ixpk= 220, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 319, 324,
igr2=1500,1501,1502,
&end
#
# 0 AMB 20-2:221 100 ALA MB 3.5 (# 221:20 Single)
&rst
ixpk= 221, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1131,1132,1124,1125,
igr2=1500,1501,1502,
&end
#
# 24 LEU HB+ 100 ALA MB 3.5 (# 222:20 Unique)
&rst
ixpk= 222, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 350, 351,
igr2=1500,1501,1502,
&end
#
# 101 GLN HB- 100 ALA MB 4.5 (# 223:20 Unique)
&rst
ixpk= 223, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1510,1511,
igr2=1500,1501,1502,
&end
#
# 0 AMB 20-2:224 100 ALA MB 5.5 (# 224:20 Single)
&rst
ixpk= 224, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1138,1139,1573,
igr2=1500,1501,1502,
&end
#
# 2 ALA HA 2 ALA MB 4.5 (# 226:20 Unique)
&rst
ixpk= 226, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 25, 26, 27,
&end
#
# 0 AMB 20-2:227 100 ALA MB 5.5 (# 227:20 Single)
&rst
ixpk= 227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1510,1511,1554,
igr2=1500,1501,1502,
&end
#
# 51 GLU HB+ 50 ALA MB 5.5 (# 228:20 Unique)
&rst
ixpk= 228, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 772, 773,
igr2= 762, 763, 764,
&end
#
# 3 VAL HN 2 ALA MB 4.5 (# 231:20 Unique)
&rst
ixpk= 231, nxpk= 20, iat= 31, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 25, 26, 27,
&end
#
# 102 HIS HN 100 ALA MB 5.5 (# 233:20 Unique)
&rst
ixpk= 233, nxpk= 20, iat=1523, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1500,1501,1502,
&end
#
# 76 GLY HN 100 ALA MB 4.5 (# 234:20 Unique)
&rst
ixpk= 234, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1500,1501,1502,
&end
#
# 55 ASP HB3 50 ALA MB 3.5 (# 235:20 Unique)
&rst
ixpk= 235, nxpk= 20, iat= 836, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 762, 763, 764,
&end
#
# 43 ILE QD1 64 MET ME 2.8 (# 236:20 Unique)
&rst
ixpk= 236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 638, 639, 640,
igr2= 974, 975, 976,
&end
#
# 0 AMB 20-2:239 64 MET ME 3.5 (# 239:20 Single)
&rst
ixpk= 239, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1026,1027,1047,1024,
igr2= 974, 975, 976,
&end
#
# 64 MET HG- 64 MET ME 3.5 (# 240:20 Unique)
&rst
ixpk= 240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 970, 971,
igr2= 974, 975, 976,
&end
#
# 64 MET HG+ 64 MET ME 2.8 (# 241:20 Unique)
&rst
ixpk= 241, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 970, 971,
igr2= 974, 975, 976,
&end
#
# 0 AMB 20-2:242 64 MET ME 5.5 (# 242:20 Single)
&rst
ixpk= 242, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1048, 601, 602,
igr2= 974, 975, 976,
&end
#
# 63 ASP HB3 64 MET ME 4.5 (# 243:20 Unique)
&rst
ixpk= 243, nxpk= 20, iat= 956, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 974, 975, 976,
&end
#
# 0 AMB 20-2:244 64 MET ME 4.5 (# 244:20 Single)
&rst
ixpk= 244, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 919, 670, 671,
igr2= 974, 975, 976,
&end
#
# 64 MET HA 64 MET ME 3.5 (# 245:20 Unique)
&rst
ixpk= 245, nxpk= 20, iat= 965, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 974, 975, 976,
&end
#
# 0 AMB 20-2:246 64 MET ME 2.8 (# 246:20 Single)
&rst
ixpk= 246, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 123, 124, 125, 130, 131, 132,
igr2= 974, 975, 976,
&end
#
# 67 GLN HE2+ 64 MET ME 4.5 (# 247:20 Unique)
&rst
ixpk= 247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1031,1032,
igr2= 974, 975, 976,
&end
#
# 67 GLN HN 64 MET ME 4.5 (# 248:20 Unique)
&rst
ixpk= 248, nxpk= 20, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 974, 975, 976,
&end
#
# 0 AMB 20-2:249 64 MET ME 5.5 (# 249:20 Single)
&rst
ixpk= 249, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 980, 917,
igr2= 974, 975, 976,
&end
#
# 64 MET HN 64 MET ME 4.5 (# 250:20 Unique)
&rst
ixpk= 250, nxpk= 20, iat= 963, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 974, 975, 976,
&end
#
# 60 VAL MGX 64 MET ME 2.8 (# 251:20 Unique)
&rst
ixpk= 251, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 974, 975, 976,
&end
#
# 9 ILE HG1+ 64 MET ME 3.5 (# 252:20 Unique)
&rst
ixpk= 252, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 127, 128,
igr2= 974, 975, 976,
&end
#
# 0 AMB 20-2:253 0 AMB 20-1:253 2.8 (# 253:20 Double)
&rst
ixpk= 253, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 544, 23,
igr2= 546, 547, 548, 25, 26, 27,
&end
#
# 47 TYR HD 50 ALA MB 5.5 (# 254:20 Unique)
&rst
ixpk= 254, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 699, 708,
igr2= 762, 763, 764,
&end
#
# 56 ILE HN 50 ALA MB 3.5 (# 256:20 Unique)
&rst
ixpk= 256, nxpk= 20, iat= 843, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 762, 763, 764,
&end
#
# 50 ALA HA 50 ALA MB 2.8 (# 258:20 Unique)
&rst
ixpk= 258, nxpk= 20, iat= 760, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 762, 763, 764,
&end
#
# 3 VAL HA 2 ALA MB 7.0 (# 259:20 Unique)
&rst
ixpk= 259, nxpk= 20, iat= 33, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr2= 25, 26, 27,
&end
#
# 119 THR HN 119 THR HB 4.5 (# 260:20 Unique)
&rst
ixpk= 260, nxpk= 20, iat=1803,1807, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 51 GLU HN 50 ALA MB 4.5 (# 262:20 Unique)
&rst
ixpk= 262, nxpk= 20, iat= 768, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 762, 763, 764,
&end
#
# 50 ALA HN 50 ALA MB 2.8 (# 264:20 Unique)
&rst
ixpk= 264, nxpk= 20, iat= 758, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 762, 763, 764,
&end
#
# 52 TYR HN 50 ALA MB 5.5 (# 265:20 Unique)
&rst
ixpk= 265, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 762, 763, 764,
&end
#
# 55 ASP HB2 50 ALA MB 3.5 (# 266:20 Unique)
&rst
ixpk= 266, nxpk= 20, iat= 835, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 762, 763, 764,
&end
#
# 10 PRO HD- 64 MET ME 4.5 (# 267:20 Unique)
&rst
ixpk= 267, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 137, 138,
igr2= 974, 975, 976,
&end
#
# 120 TRP HN 119 THR HB 2.8 (# 268:20 Unique)
&rst
ixpk= 268, nxpk= 20, iat=1817,1807, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 56 ILE HG1- 50 ALA MB 2.8 (# 269:20 Unique)
&rst
ixpk= 269, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 853, 854,
igr2= 762, 763, 764,
&end
#
# 67 GLN HE2- 64 MET ME 5.5 (# 270:20 Unique)
&rst
ixpk= 270, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1031,1032,
igr2= 974, 975, 976,
&end
#
# 56 ILE HG1+ 50 ALA MB 2.8 (# 271:20 Unique)
&rst
ixpk= 271, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 853, 854,
igr2= 762, 763, 764,
&end
#
# 60 VAL MGY 64 MET ME 4.5 (# 272:20 Unique)
&rst
ixpk= 272, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 974, 975, 976,
&end
#
# 119 THR MG2 119 THR HB 2.8 (# 273:20 Unique)
&rst
ixpk= 273, nxpk= 20, iat= -1,1807, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1809,1810,1811,
&end
#
# 119 THR HA 119 THR HB 2.8 (# 274:20 Unique)
&rst
ixpk= 274, nxpk= 20, iat=1805,1807, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 89 HIS HE1 119 THR HB 5.5 (# 277:20 Unique)
&rst
ixpk= 277, nxpk= 20, iat=1344,1807, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 47 TYR HN 50 ALA MB 5.5 (# 279:20 Unique)
&rst
ixpk= 279, nxpk= 20, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 762, 763, 764,
&end
#
# 0 AMB 20-2:283 50 ALA MB 5.5 (# 283:20 Single)
&rst
ixpk= 283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 686, 687, 785,
igr2= 762, 763, 764,
&end
#
# 0 AMB 20-2:288 4 ALA MB 4.5 (# 288:20 Single)
&rst
ixpk= 288, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1021, 443,
igr2= 51, 52, 53,
&end
#
# 5 ASP HN 4 ALA MB 3.5 (# 290:20 Unique)
&rst
ixpk= 290, nxpk= 20, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 51, 52, 53,
&end
#
# 4 ALA HN 4 ALA MB 2.8 (# 292:20 Unique)
&rst
ixpk= 292, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 51, 52, 53,
&end
#
# 6 LEU HN 4 ALA MB 5.5 (# 293:20 Unique)
&rst
ixpk= 293, nxpk= 20, iat= 69, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 51, 52, 53,
&end
#
# 4 ALA HA 4 ALA MB 2.8 (# 295:20 Unique)
&rst
ixpk= 295, nxpk= 20, iat= 49, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 51, 52, 53,
&end
#
# 0 AMB 20-2:296 37 ALA MB 5.5 (# 296:20 Single)
&rst
ixpk= 296, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 569, 570, 569, 570,
igr2= 546, 547, 548,
&end
#
# 0 AMB 20-2:297 38 ALA MB 5.5 (# 297:20 Single)
&rst
ixpk= 297, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1= 569, 570, 569, 570, 535, 536,
igr2= 556, 557, 558,
&end
#
# 37 ALA HA 37 ALA MB 2.8 (# 299:20 Unique)
&rst
ixpk= 299, nxpk= 20, iat= 544, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 546, 547, 548,
&end
#
# 36 PRO HA 38 ALA MB 5.5 (# 303:20 Unique)
&rst
ixpk= 303, nxpk= 20, iat= 538, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 556, 557, 558,
&end
#
# 3 VAL HA 4 ALA MB 4.5 (# 304:20 Unique)
&rst
ixpk= 304, nxpk= 20, iat= 33, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 51, 52, 53,
&end
#
# 67 GLN HB3 4 ALA MB 3.5 (# 305:20 Unique)
&rst
ixpk= 305, nxpk= 20, iat=1024, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 51, 52, 53,
&end
#
# 7 ALA HN 4 ALA MB 7.0 (# 306:20 Unique)
&rst
ixpk= 306, nxpk= 20, iat= 88, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr2= 51, 52, 53,
&end
#
# 0 AMB 20-2:307 4 ALA MB 4.5 (# 307:20 Single)
&rst
ixpk= 307, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.75, r4= 9.25,
igr1= 107, 108, 109, 111, 112, 113, 37, 38, 39, 41,
42, 43, 37, 38, 39, 41, 42, 43,
igr2= 51, 52, 53,
&end
#
# 38 ALA HN 37 ALA MB 3.5 (# 308:20 Unique)
&rst
ixpk= 308, nxpk= 20, iat= 552, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 546, 547, 548,
&end
#
# 29 SER HN 38 ALA MB 5.5 (# 309:20 Unique)
&rst
ixpk= 309, nxpk= 20, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 556, 557, 558,
&end
#
# 37 ALA HN 38 ALA MB 5.5 (# 311:20 Unique)
&rst
ixpk= 311, nxpk= 20, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 556, 557, 558,
&end
#
# 68 GLY HA- 4 ALA MB 7.0 (# 312:20 Unique)
&rst
ixpk= 312, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1=1038,1039,
igr2= 51, 52, 53,
&end
#
# 38 ALA HN 38 ALA MB 2.8 (# 313:20 Unique)
&rst
ixpk= 313, nxpk= 20, iat= 552, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 556, 557, 558,
&end
#
# 38 ALA HA 38 ALA MB 2.8 (# 314:20 Unique)
&rst
ixpk= 314, nxpk= 20, iat= 554, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 556, 557, 558,
&end
#
# 0 AMB 20-2:316 37 ALA MB 5.5 (# 316:20 Single)
&rst
ixpk= 316, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 69, 441,
igr2= 546, 547, 548,
&end
#
# 39 GLU HA 38 ALA MB 5.5 (# 317:20 Unique)
&rst
ixpk= 317, nxpk= 20, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 556, 557, 558,
&end
#
# 37 ALA HN 37 ALA MB 3.5 (# 318:20 Unique)
&rst
ixpk= 318, nxpk= 20, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 546, 547, 548,
&end
#
# 28 HIS HB3 38 ALA MB 5.5 (# 319:20 Unique)
&rst
ixpk= 319, nxpk= 20, iat= 429, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 556, 557, 558,
&end
#
# 0 AMB 20-2:320 4 ALA MB 4.5 (# 320:20 Single)
&rst
ixpk= 320, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29,
igr1= 130, 131, 132, 107, 108, 109, 111, 112, 113,
igr2= 51, 52, 53,
&end
#
# 0 AMB 20-2:328 109 ILE QG2 2.8 (# 328:20 Single)
&rst
ixpk= 328, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
igr2=1637,1638,1639,
&end
#
# 109 ILE QD1 109 ILE QG2 3.5 (# 330:20 Unique)
&rst
ixpk= 330, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1644,1645,1646,
igr2=1637,1638,1639,
&end
#
# 109 ILE HN 109 ILE QG2 5.5 (# 331:20 Unique)
&rst
ixpk= 331, nxpk= 20, iat=1631, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1637,1638,1639,
&end
#
# 109 ILE HA 109 ILE QG2 4.5 (# 332:20 Unique)
&rst
ixpk= 332, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1637,1638,1639,
&end
#
# 109 ILE HB 109 ILE QG2 4.5 (# 335:20 Unique)
&rst
ixpk= 335, nxpk= 20, iat=1635, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1637,1638,1639,
&end
#
# 109 ILE HG1+ 109 ILE QG2 5.5 (# 336:20 Unique)
&rst
ixpk= 336, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1641,1642,
igr2=1637,1638,1639,
&end
#
# 24 LEU HN 23 VAL MGY 5.5 (# 337:20 Unique)
&rst
ixpk= 337, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:339 23 VAL MGY 5.5 (# 339:20 Single)
&rst
ixpk= 339, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 862,1129,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 45 ARG HB2 23 VAL MGY 3.5 (# 340:20 Unique)
&rst
ixpk= 340, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:341 23 VAL MGY 2.8 (# 341:20 Single)
&rst
ixpk= 341, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 334, 847,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:342 23 VAL MGY 3.5 (# 342:20 Single)
&rst
ixpk= 342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1=1096,1097, 923, 924, 925, 927, 928, 929,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 23 VAL HA 23 VAL MGY 4.5 (# 343:20 Unique)
&rst
ixpk= 343, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 57 TYR HD 23 VAL MGY 4.5 (# 344:20 Unique)
&rst
ixpk= 344, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 870, 879,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 23 VAL HN 23 VAL MGY 3.5 (# 345:20 Unique)
&rst
ixpk= 345, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 60 VAL HB 23 VAL MGY 5.5 (# 347:20 Unique)
&rst
ixpk= 347, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 45 ARG HN 23 VAL MGY 4.5 (# 348:20 Unique)
&rst
ixpk= 348, nxpk= 20, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:349 23 VAL MGY 4.5 (# 349:20 Single)
&rst
ixpk= 349, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 806, 864,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:350 23 VAL MGY 3.5 (# 350:20 Single)
&rst
ixpk= 350, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 375, 376, 853, 854,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 57 TYR HB2 23 VAL MGY 5.5 (# 351:20 Unique)
&rst
ixpk= 351, nxpk= 20, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 22 TYR HA 23 VAL MGY 5.5 (# 352:20 Unique)
&rst
ixpk= 352, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:354 3 VAL MGX 5.5 (# 354:20 Single)
&rst
ixpk= 354, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49,
igr1=1038,1039, 529, 530, 463, 464,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 56 ILE HG1+ 23 VAL MGY 5.5 (# 355:20 Unique)
&rst
ixpk= 355, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 853, 854,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 32 ARG HG+ 3 VAL MGX 4.5 (# 356:20 Unique)
&rst
ixpk= 356, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 483, 484,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 3 VAL HN 3 VAL MGX 3.5 (# 359:20 Unique)
&rst
ixpk= 359, nxpk= 20, iat= 31, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 3 VAL HB 3 VAL MGX 2.8 (# 361:20 Unique)
&rst
ixpk= 361, nxpk= 20, iat= 35, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 2 ALA HA 3 VAL MGX 5.5 (# 362:20 Unique)
&rst
ixpk= 362, nxpk= 20, iat= 23, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 35 ALA MB 3 VAL MGX 3.5 (# 363:20 Unique)
&rst
ixpk= 363, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 522, 523, 524,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 67 GLN HB3 3 VAL MGX 5.5 (# 364:20 Unique)
&rst
ixpk= 364, nxpk= 20, iat=1024, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 3 VAL HA 3 VAL MGX 3.5 (# 367:20 Unique)
&rst
ixpk= 367, nxpk= 20, iat= 33, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 105 SER HA 44 VAL MGX 5.5 (# 370:20 Unique)
&rst
ixpk= 370, nxpk= 20, iat=1571, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 105 SER HB3 44 VAL MGX 5.5 (# 372:20 Unique)
&rst
ixpk= 372, nxpk= 20, iat=1574, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 45 ARG HN 44 VAL MGX 3.5 (# 373:20 Unique)
&rst
ixpk= 373, nxpk= 20, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 22 TYR HD 44 VAL MGX 5.5 (# 375:20 Unique)
&rst
ixpk= 375, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 317, 326,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 79 ILE QD1 44 VAL MGX 3.5 (# 376:20 Unique)
&rst
ixpk= 376, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1180,1181,1182,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:378 44 VAL MGX 5.5 (# 378:20 Single)
&rst
ixpk= 378, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 627, 662,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 109 ILE QD1 44 VAL MGX 2.8 (# 379:20 Unique)
&rst
ixpk= 379, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1=1644,1645,1646,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 79 ILE HG1- 44 VAL MGX 5.5 (# 380:20 Unique)
&rst
ixpk= 380, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1177,1178,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 102 HIS HD2 44 VAL MGX 5.5 (# 381:20 Unique)
&rst
ixpk= 381, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 44 VAL HN 44 VAL MGX 4.5 (# 382:20 Unique)
&rst
ixpk= 382, nxpk= 20, iat= 644, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 22 TYR HB+ 44 VAL MGX 5.5 (# 385:20 Unique)
&rst
ixpk= 385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 313, 314,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 12 VAL HA 44 VAL MGX 4.5 (# 386:20 Unique)
&rst
ixpk= 386, nxpk= 20, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 20 PHE HN 19 VAL MG2 4.5 (# 388:20 Unique)
&rst
ixpk= 388, nxpk= 20, iat= 267, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 261, 262, 263,
&end
#
# 0 AMB 20-2:389 44 VAL MGX 2.8 (# 389:20 Single)
&rst
ixpk= 389, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 648,1554,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 20 PHE HA 19 VAL MG2 7.0 (# 390:20 Unique)
&rst
ixpk= 390, nxpk= 20, iat= 269, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr2= 261, 262, 263,
&end
#
# 19 VAL HN 19 VAL MG2 3.5 (# 391:20 Unique)
&rst
ixpk= 391, nxpk= 20, iat= 251, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 261, 262, 263,
&end
#
# 19 VAL HA 19 VAL MG2 2.8 (# 392:20 Unique)
&rst
ixpk= 392, nxpk= 20, iat= 253, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 261, 262, 263,
&end
#
# 0 AMB 20-2:393 0 AMB 20-1:393 5.5 (# 393:20 Double)
&rst
ixpk= 393, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49,
igr1= 478, 332,1021,
igr2= 37, 38, 39, 41, 42, 43, 650, 651, 652, 654,
655, 656,
&end
#
# 80 SER HB+ 19 VAL MG2 3.5 (# 396:20 Unique)
&rst
ixpk= 396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1190,1191,
igr2= 261, 262, 263,
&end
#
# 0 AMB 20-2:397 0 AMB 20-1:397 2.8 (# 397:20 Double)
&rst
ixpk= 397, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43,
igr1= 480, 481, 469, 470, 648, 255,
igr2= 37, 38, 39, 41, 42, 43, 650, 651, 652, 654,
655, 656, 261, 262, 263,
&end
#
# 13 ASP HN 44 VAL MGX 5.5 (# 399:20 Unique)
&rst
ixpk= 399, nxpk= 20, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:401 0 AMB 20-1:401 2.8 (# 401:20 Double)
&rst
ixpk= 401, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 35, 847,
igr2= 37, 38, 39, 41, 42, 43, 923, 924, 925, 927,
928, 929,
&end
#
# 3 VAL HN 3 VAL MGY 4.5 (# 402:20 Unique)
&rst
ixpk= 402, nxpk= 20, iat= 31, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 78 ARG HD- 19 VAL MG1 4.5 (# 404:20 Unique)
&rst
ixpk= 404, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1153,1154,
igr2= 257, 258, 259,
&end
#
# 91 TYR HE 19 VAL MG1 5.5 (# 406:20 Unique)
&rst
ixpk= 406, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1377,1382,
igr2= 257, 258, 259,
&end
#
# 119 THR HA 118 VAL MGY 5.5 (# 407:20 Unique)
&rst
ixpk= 407, nxpk= 20, iat=1805, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:408 90 VAL MGY 4.5 (# 408:20 Single)
&rst
ixpk= 408, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.18, r4= 9.68,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 3 VAL HA 3 VAL MGY 3.5 (# 409:20 Unique)
&rst
ixpk= 409, nxpk= 20, iat= 33, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 78 ARG HD+ 19 VAL MG1 5.5 (# 410:20 Unique)
&rst
ixpk= 410, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1153,1154,
igr2= 257, 258, 259,
&end
#
# 26 ARG HB2 74 LEU MDY 4.5 (# 411:20 Unique)
&rst
ixpk= 411, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 88 ILE HN 118 VAL MGY 4.5 (# 412:20 Unique)
&rst
ixpk= 412, nxpk= 20, iat=1315, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 19 VAL HA 19 VAL MG1 3.5 (# 416:20 Unique)
&rst
ixpk= 416, nxpk= 20, iat= 253, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 257, 258, 259,
&end
#
# 91 TYR HN 90 VAL MGY 5.5 (# 417:20 Unique)
&rst
ixpk= 417, nxpk= 20, iat=1367, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 78 ARG HG+ 19 VAL MG1 3.5 (# 418:20 Unique)
&rst
ixpk= 418, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1150,1151,
igr2= 257, 258, 259,
&end
#
# 0 AMB 20-2:419 90 VAL MGY 4.5 (# 419:20 Single)
&rst
ixpk= 419, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1=1821,1822,1821,1822, 313, 314,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:421 0 AMB 20-1:421 2.8 (# 421:20 Double)
&rst
ixpk= 421, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35,
igr1= 255,1660,1661,
igr2= 257, 258, 259,1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:422 0 AMB 20-1:422 4.5 (# 422:20 Double)
&rst
ixpk= 422, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1351, 251,
igr2=1793,1794,1795,1797,1798,1799, 257, 258, 259,
&end
#
# 20 PHE HA 19 VAL MG1 5.5 (# 425:20 Unique)
&rst
ixpk= 425, nxpk= 20, iat= 269, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 257, 258, 259,
&end
#
# 20 PHE HN 19 VAL MG1 3.5 (# 426:20 Unique)
&rst
ixpk= 426, nxpk= 20, iat= 267, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 257, 258, 259,
&end
#
# 74 LEU HB2 74 LEU MDY 3.5 (# 427:20 Unique)
&rst
ixpk= 427, nxpk= 20, iat=1107, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 106 THR HA 90 VAL MGY 5.5 (# 429:20 Unique)
&rst
ixpk= 429, nxpk= 20, iat=1582, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:430 0 AMB 20-1:430 4.5 (# 430:20 Double)
&rst
ixpk= 430, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1= 935,1038,1039,
igr2= 923, 924, 925, 927, 928, 929, 37, 38, 39, 41,
42, 43,
&end
#
# 0 AMB 20-2:431 0 AMB 20-1:431 3.5 (# 431:20 Double)
&rst
ixpk= 431, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34,
igr1= 667, 668, 522, 523, 524,1616,1617,
igr2= 923, 924, 925, 927, 928, 929, 37, 38, 39, 41,
42, 43, 650, 651, 652, 654, 655, 656,
&end
#
# 90 VAL HB 90 VAL MGY 3.5 (# 432:20 Unique)
&rst
ixpk= 432, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:433 74 LEU MDY 2.8 (# 433:20 Single)
&rst
ixpk= 433, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1108, 389,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 79 ILE QD1 90 VAL MGY 3.5 (# 434:20 Unique)
&rst
ixpk= 434, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1180,1181,1182,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 26 ARG HD+ 74 LEU MDY 5.5 (# 435:20 Unique)
&rst
ixpk= 435, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 394, 395,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 74 LEU HN 74 LEU MDY 4.5 (# 436:20 Unique)
&rst
ixpk= 436, nxpk= 20, iat=1103, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 106 THR MG2 90 VAL MGY 3.5 (# 438:20 Unique)
&rst
ixpk= 438, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1586,1587,1588,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 89 HIS HA 90 VAL MGY 4.5 (# 439:20 Unique)
&rst
ixpk= 439, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 74 LEU HG 74 LEU MDY 2.8 (# 441:20 Unique)
&rst
ixpk= 441, nxpk= 20, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 109 ILE QD1 90 VAL MGY 2.8 (# 443:20 Unique)
&rst
ixpk= 443, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1=1644,1645,1646,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 90 VAL HN 90 VAL MGY 3.5 (# 444:20 Unique)
&rst
ixpk= 444, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 74 LEU HA 74 LEU MDY 2.8 (# 445:20 Unique)
&rst
ixpk= 445, nxpk= 20, iat=1105, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 72 GLU HB+ 74 LEU MDY 3.5 (# 447:20 Unique)
&rst
ixpk= 447, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1081,1082,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 0 AMB 20-2:448 0 AMB 20-1:448 3.5 (# 448:20 Double)
&rst
ixpk= 448, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 480, 481, 664,
igr2= 37, 38, 39, 41, 42, 43, 923, 924, 925, 927,
928, 929,
&end
#
# 0 AMB 20-2:449 74 LEU MDY 3.5 (# 449:20 Single)
&rst
ixpk= 449, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1084,1085,1084,1085,1513,1514,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 90 VAL HA 90 VAL MGY 3.5 (# 450:20 Unique)
&rst
ixpk= 450, nxpk= 20, iat=1353, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 64 MET HB2 60 VAL MGX 5.5 (# 451:20 Unique)
&rst
ixpk= 451, nxpk= 20, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 79 ILE HG1- 90 VAL MGY 5.5 (# 452:20 Unique)
&rst
ixpk= 452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1177,1178,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:453 0 AMB 20-1:453 4.5 (# 453:20 Double)
&rst
ixpk= 453, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 472, 164,
igr2= 37, 38, 39, 41, 42, 43, 650, 651, 652, 654,
655, 656,
&end
#
# 102 HIS HA 90 VAL MGY 4.5 (# 454:20 Unique)
&rst
ixpk= 454, nxpk= 20, iat=1525, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 44 VAL HA 44 VAL MGY 2.8 (# 455:20 Unique)
&rst
ixpk= 455, nxpk= 20, iat= 646, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 44 VAL HN 44 VAL MGY 3.5 (# 456:20 Unique)
&rst
ixpk= 456, nxpk= 20, iat= 644, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:458 60 VAL MGX 2.8 (# 458:20 Single)
&rst
ixpk= 458, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 670, 671, 919,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 120 TRP HA 90 VAL MGY 5.5 (# 459:20 Unique)
&rst
ixpk= 459, nxpk= 20, iat=1819, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 26 ARG HN 74 LEU MDY 4.5 (# 460:20 Unique)
&rst
ixpk= 460, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 0 AMB 20-2:462 60 VAL MGX 3.5 (# 462:20 Single)
&rst
ixpk= 462, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 902, 903, 665,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 105 SER HB3 44 VAL MGY 3.5 (# 463:20 Unique)
&rst
ixpk= 463, nxpk= 20, iat=1574, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:464 0 AMB 20-1:464 3.5 (# 464:20 Double)
&rst
ixpk= 464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 963, 511,
igr2= 923, 924, 925, 927, 928, 929, 37, 38, 39, 41,
42, 43,
&end
#
# 109 ILE QD1 44 VAL MGY 4.5 (# 465:20 Unique)
&rst
ixpk= 465, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1644,1645,1646,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:466 0 AMB 20-1:466 2.8 (# 466:20 Double)
&rst
ixpk= 466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91,
igr1= 667, 668, 483, 484,1619,1620,1616,1617,
igr2= 923, 924, 925, 927, 928, 929, 37, 38, 39, 41,
42, 43, 650, 651, 652, 654, 655, 656,
&end
#
# 102 HIS HD2 44 VAL MGY 5.5 (# 467:20 Unique)
&rst
ixpk= 467, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:469 0 AMB 20-1:469 3.5 (# 469:20 Double)
&rst
ixpk= 469, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1571, 670, 671,
igr2= 650, 651, 652, 654, 655, 656, 923, 924, 925, 927,
928, 929,
&end
#
# 0 AMB 20-2:471 0 AMB 20-1:471 3.5 (# 471:20 Double)
&rst
ixpk= 471, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
igr1=1190,1191,1652,
igr2= 257, 258, 259,1793,1794,1795,1797,1798,1799,
&end
#
# 64 MET HG+ 60 VAL MGX 3.5 (# 472:20 Unique)
&rst
ixpk= 472, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 970, 971,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 64 MET HG- 60 VAL MGX 3.5 (# 473:20 Unique)
&rst
ixpk= 473, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 970, 971,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 60 VAL HN 60 VAL MGX 4.5 (# 474:20 Unique)
&rst
ixpk= 474, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 20-2:475 0 AMB 20-1:475 2.8 (# 475:20 Double)
&rst
ixpk= 475, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04,
igr1= 638, 639, 640,1641,1642,
igr2= 923, 924, 925, 927, 928, 929, 650, 651, 652, 654,
655, 656,
&end
#
# 117 GLU HA 118 VAL MGY 4.5 (# 476:20 Unique)
&rst
ixpk= 476, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:477 27 VAL MGY 4.5 (# 477:20 Single)
&rst
ixpk= 477, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 386, 426,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 43 ILE HN 27 VAL MGY 5.5 (# 478:20 Unique)
&rst
ixpk= 478, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 118 VAL HN 119 THR MG2 5.5 (# 481:20 Unique)
&rst
ixpk= 481, nxpk= 20, iat=1787, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1809,1810,1811,
&end
#
# 61 SER HN 60 VAL MGX 4.5 (# 484:20 Unique)
&rst
ixpk= 484, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 119 THR MG2 117 GLU HG+ 3.5 (# 485:20)
&rst
ixpk= 485, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1809,1810,1811,
igr2=1779,1780,
&end
#
# 117 GLU HG- 119 THR MG2 3.5 (# 486:20 Unique)
&rst
ixpk= 486, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1779,1780,
igr2=1809,1810,1811,
&end
#
# 27 VAL HN 27 VAL MGY 2.8 (# 487:20 Unique)
&rst
ixpk= 487, nxpk= 20, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 64 MET HG+ 27 VAL MGY 4.5 (# 488:20 Unique)
&rst
ixpk= 488, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 970, 971,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 118 VAL HB 118 VAL MGY 2.8 (# 489:20 Unique)
&rst
ixpk= 489, nxpk= 20, iat=1791, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 119 THR HN 119 THR MG2 3.5 (# 490:20 Unique)
&rst
ixpk= 490, nxpk= 20, iat=1803, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1809,1810,1811,
&end
#
# 71 CYS HA 27 VAL MGY 5.5 (# 491:20 Unique)
&rst
ixpk= 491, nxpk= 20, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 117 GLU HA 119 THR MG2 5.5 (# 492:20 Unique)
&rst
ixpk= 492, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1809,1810,1811,
&end
#
# 119 THR HB 119 THR MG2 2.8 (# 493:20 Unique)
&rst
ixpk= 493, nxpk= 20, iat=1807, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1809,1810,1811,
&end
#
# 118 VAL HN 118 VAL MGY 3.5 (# 494:20 Unique)
&rst
ixpk= 494, nxpk= 20, iat=1787, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:495 27 VAL MGY 4.5 (# 495:20 Single)
&rst
ixpk= 495, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 441, 69, 963,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 119 THR HA 119 THR MG2 2.8 (# 496:20 Unique)
&rst
ixpk= 496, nxpk= 20, iat=1805, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1809,1810,1811,
&end
#
# 120 TRP HN 119 THR MG2 3.5 (# 497:20 Unique)
&rst
ixpk= 497, nxpk= 20, iat=1817, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1809,1810,1811,
&end
#
# 27 VAL HB 27 VAL MGY 2.8 (# 499:20 Unique)
&rst
ixpk= 499, nxpk= 20, iat= 412, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 118 VAL HA 118 VAL MGY 3.5 (# 500:20 Unique)
&rst
ixpk= 500, nxpk= 20, iat=1789, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:501 0 AMB 20-1:501 2.8 (# 501:20 Double)
&rst
ixpk= 501, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91,
igr1=1321,1322,1323,1357,1358,1359,1361,1362,1363, 638,
639, 640,
igr2=1793,1794,1795,1797,1798,1799, 414, 415, 416, 418,
419, 420,
&end
#
# 110 LYS HA 118 VAL MGX 4.5 (# 502:20 Unique)
&rst
ixpk= 502, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:503 27 VAL MGY 4.5 (# 503:20 Single)
&rst
ixpk= 503, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 386, 426,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 41 LYS HB+ 27 VAL MGY 3.5 (# 504:20 Unique)
&rst
ixpk= 504, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 592, 593,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 20-2:505 0 AMB 20-1:505 4.5 (# 505:20 Double)
&rst
ixpk= 505, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1= 967,1776,1777,
igr2= 414, 415, 416, 418, 419, 420,1793,1794,1795,1797,
1798,1799,
&end
#
# 118 VAL HA 119 THR MG2 4.5 (# 506:20 Unique)
&rst
ixpk= 506, nxpk= 20, iat=1789, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1809,1810,1811,
&end
#
# 69 CYS HB2 27 VAL MGY 3.5 (# 507:20 Unique)
&rst
ixpk= 507, nxpk= 20, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 27 VAL HA 27 VAL MGY 3.5 (# 509:20 Unique)
&rst
ixpk= 509, nxpk= 20, iat= 410, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 6 LEU MDY 27 VAL MGY 2.8 (# 510:20 Unique)
&rst
ixpk= 510, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 69 CYS HB3 27 VAL MGY 3.5 (# 511:20 Unique)
&rst
ixpk= 511, nxpk= 20, iat=1048, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 71 CYS HA 27 VAL MGY 5.5 (# 512:20 Unique)
&rst
ixpk= 512, nxpk= 20, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 64 MET HG- 27 VAL MGY 4.5 (# 515:20 Unique)
&rst
ixpk= 515, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 970, 971,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 20-2:516 0 AMB 20-1:516 2.8 (# 516:20 Double)
&rst
ixpk= 516, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 424,1650,
igr2= 414, 415, 416, 418, 419, 420,1793,1794,1795,1797,
1798,1799,
&end
#
# 0 AMB 20-2:517 0 AMB 20-1:517 2.8 (# 517:20 Double)
&rst
ixpk= 517, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04,
igr1=1635,1657,1658, 598, 599,
igr2=1793,1794,1795,1797,1798,1799, 414, 415, 416, 418,
419, 420,
&end
#
# 0 AMB 20-2:518 118 VAL MGX 7.0 (# 518:20 Single)
&rst
ixpk= 518, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09,
igr1=1351,1631,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 43 ILE HG1- 27 VAL MGY 3.5 (# 521:20 Unique)
&rst
ixpk= 521, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 635, 636,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 41 LYS HN 27 VAL MGY 4.5 (# 522:20 Unique)
&rst
ixpk= 522, nxpk= 20, iat= 588, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 20-2:523 0 AMB 20-1:523 2.8 (# 523:20 Double)
&rst
ixpk= 523, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04,
igr1=1586,1587,1588, 635, 636,
igr2=1793,1794,1795,1797,1798,1799, 414, 415, 416, 418,
419, 420,
&end
#
# 0 AMB 20-2:527 0 AMB 20-1:527 3.5 (# 527:20 Double)
&rst
ixpk= 527, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1=1657,1658, 598, 599,
igr2=1793,1794,1795,1797,1798,1799, 414, 415, 416, 418,
419, 420,
&end
#
# 0 AMB 20-2:528 0 AMB 20-1:528 5.5 (# 528:20 Double)
&rst
ixpk= 528, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84,
igr1= 579,1295,
igr2= 414, 415, 416, 418, 419, 420,1793,1794,1795,1797,
1798,1799,
&end
#
# 118 VAL MGX 118 VAL HB 7.0 (# 529:20)
&rst
ixpk= 529, nxpk= 20, iat= -1,1791, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 106 THR HB 118 VAL MGX 3.5 (# 530:20 Unique)
&rst
ixpk= 530, nxpk= 20, iat=1584, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 118 VAL HA 118 VAL MGX 2.8 (# 531:20 Unique)
&rst
ixpk= 531, nxpk= 20, iat=1789, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 109 ILE QD1 118 VAL MGX 4.5 (# 532:20 Unique)
&rst
ixpk= 532, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1644,1645,1646,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 106 THR HA 118 VAL MGX 3.5 (# 533:20 Unique)
&rst
ixpk= 533, nxpk= 20, iat=1582, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 119 THR HN 118 VAL MGX 4.5 (# 534:20 Unique)
&rst
ixpk= 534, nxpk= 20, iat=1803, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 4 ALA MB 8 LEU MDY 4.5 (# 537:20 Unique)
&rst
ixpk= 537, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 51, 52, 53,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 47 TYR HE 60 VAL MGY 4.5 (# 538:20 Unique)
&rst
ixpk= 538, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 701, 706,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 61 SER HN 60 VAL MGY 4.5 (# 542:20 Unique)
&rst
ixpk= 542, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 60 VAL HN 60 VAL MGY 2.8 (# 545:20 Unique)
&rst
ixpk= 545, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 45 ARG HG- 60 VAL MGY 2.8 (# 546:20 Unique)
&rst
ixpk= 546, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 667, 668,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 45 ARG HD- 60 VAL MGY 5.5 (# 547:20 Unique)
&rst
ixpk= 547, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 670, 671,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 20-2:548 60 VAL MGY 2.8 (# 548:20 Single)
&rst
ixpk= 548, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 670, 671, 919,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 45 ARG HG+ 60 VAL MGY 3.5 (# 549:20 Unique)
&rst
ixpk= 549, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 667, 668,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 59 LYS HB+ 60 VAL MGY 3.5 (# 550:20 Unique)
&rst
ixpk= 550, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 899, 900,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 60 VAL HB 60 VAL MGY 2.8 (# 552:20 Unique)
&rst
ixpk= 552, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 45 ARG HB2 60 VAL MGY 3.5 (# 553:20 Unique)
&rst
ixpk= 553, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 20-2:554 106 THR MG2 5.5 (# 554:20 Single)
&rst
ixpk= 554, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1650,1841,
igr2=1586,1587,1588,
&end
#
# 7 ALA MB 8 LEU MDY 3.5 (# 555:20 Unique)
&rst
ixpk= 555, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 92, 93, 94,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 8 LEU HN 8 LEU MDY 3.5 (# 558:20 Unique)
&rst
ixpk= 558, nxpk= 20, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 8 LEU HA 8 LEU MDY 2.8 (# 559:20 Unique)
&rst
ixpk= 559, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:560 106 THR MG2 5.5 (# 560:20 Single)
&rst
ixpk= 560, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1351,1631,
igr2=1586,1587,1588,
&end
#
# 0 AMB 20-2:562 60 VAL MGY 3.5 (# 562:20 Single)
&rst
ixpk= 562, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 902, 903, 665,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 8 LEU HG 8 LEU MDY 2.8 (# 564:20 Unique)
&rst
ixpk= 564, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 8 LEU HB- 8 LEU MDY 3.5 (# 565:20 Unique)
&rst
ixpk= 565, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 102, 103,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:567 60 VAL MGY 4.5 (# 567:20 Single)
&rst
ixpk= 567, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 895, 751,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 118 VAL MGX 106 THR MG2 2.8 (# 569:20 Unique)
&rst
ixpk= 569, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1=1793,1794,1795,1797,1798,1799,
igr2=1586,1587,1588,
&end
#
# 90 VAL HB 106 THR MG2 3.5 (# 571:20 Unique)
&rst
ixpk= 571, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1586,1587,1588,
&end
#
# 0 AMB 20-2:572 106 THR MG2 3.5 (# 572:20 Single)
&rst
ixpk= 572, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,
igr1=1660,1661,1657,1658,1635,
igr2=1586,1587,1588,
&end
#
# 106 THR HN 106 THR MG2 3.5 (# 573:20 Unique)
&rst
ixpk= 573, nxpk= 20, iat=1580, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1586,1587,1588,
&end
#
# 105 SER HN 106 THR MG2 5.5 (# 574:20 Unique)
&rst
ixpk= 574, nxpk= 20, iat=1569, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1586,1587,1588,
&end
#
# 120 TRP HD1 106 THR MG2 2.8 (# 575:20 Unique)
&rst
ixpk= 575, nxpk= 20, iat=1825, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1586,1587,1588,
&end
#
# 5 ASP HB+ 8 LEU MDY 5.5 (# 576:20 Unique)
&rst
ixpk= 576, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 61, 62,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 106 THR HB 106 THR MG2 2.8 (# 577:20 Unique)
&rst
ixpk= 577, nxpk= 20, iat=1584, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1586,1587,1588,
&end
#
# 118 VAL HB 106 THR MG2 4.5 (# 578:20 Unique)
&rst
ixpk= 578, nxpk= 20, iat=1791, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1586,1587,1588,
&end
#
# 106 THR HA 106 THR MG2 2.8 (# 579:20 Unique)
&rst
ixpk= 579, nxpk= 20, iat=1582, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1586,1587,1588,
&end
#
# 110 LYS HG- 106 THR MG2 4.5 (# 580:20 Unique)
&rst
ixpk= 580, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1657,1658,
igr2=1586,1587,1588,
&end
#
# 90 VAL MGY 106 THR MG2 3.5 (# 581:20 Unique)
&rst
ixpk= 581, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1586,1587,1588,
&end
#
# 102 HIS HB3 106 THR MG2 5.5 (# 582:20 Unique)
&rst
ixpk= 582, nxpk= 20, iat=1528, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1586,1587,1588,
&end
#
# 120 TRP HA 106 THR MG2 5.5 (# 583:20 Unique)
&rst
ixpk= 583, nxpk= 20, iat=1819, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1586,1587,1588,
&end
#
# 109 ILE QD1 106 THR MG2 5.5 (# 584:20 Unique)
&rst
ixpk= 584, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1644,1645,1646,
igr2=1586,1587,1588,
&end
#
# 0 AMB 20-2:585 106 THR MG2 2.8 (# 585:20 Single)
&rst
ixpk= 585, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1821,1822,1821,1822,
igr2=1586,1587,1588,
&end
#
# 109 ILE QD1 12 VAL MGX 4.5 (# 586:20 Unique)
&rst
ixpk= 586, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1644,1645,1646,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:588 106 THR MG2 4.5 (# 588:20 Single)
&rst
ixpk= 588, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1594,1344,
igr2=1586,1587,1588,
&end
#
# 90 VAL MGX 106 THR MG2 3.5 (# 589:20 Unique)
&rst
ixpk= 589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1586,1587,1588,
&end
#
# 120 TRP HE1 106 THR MG2 5.5 (# 590:20 Unique)
&rst
ixpk= 590, nxpk= 20, iat=1827, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1586,1587,1588,
&end
#
# 90 VAL HN 90 VAL MGX 5.5 (# 591:20 Unique)
&rst
ixpk= 591, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 91 TYR HN 90 VAL MGX 3.5 (# 592:20 Unique)
&rst
ixpk= 592, nxpk= 20, iat=1367, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 102 HIS HB3 90 VAL MGX 4.5 (# 593:20 Unique)
&rst
ixpk= 593, nxpk= 20, iat=1528, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:594 90 VAL MGX 4.5 (# 594:20 Single)
&rst
ixpk= 594, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1=1821,1822,1821,1822,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 44 VAL HN 12 VAL MGX 4.5 (# 595:20 Unique)
&rst
ixpk= 595, nxpk= 20, iat= 644, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 109 ILE QG2 106 THR MG2 5.5 (# 599:20 Unique)
&rst
ixpk= 599, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1637,1638,1639,
igr2=1586,1587,1588,
&end
#
# 79 ILE QD1 90 VAL MGX 4.5 (# 600:20 Unique)
&rst
ixpk= 600, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1180,1181,1182,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 42 GLU HA 24 LEU MDY 5.5 (# 602:20 Unique)
&rst
ixpk= 602, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 43 ILE HN 24 LEU MDY 4.5 (# 603:20 Unique)
&rst
ixpk= 603, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 90 VAL HA 90 VAL MGX 3.5 (# 605:20 Unique)
&rst
ixpk= 605, nxpk= 20, iat=1353, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 90 VAL HB 90 VAL MGX 2.8 (# 606:20 Unique)
&rst
ixpk= 606, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 102 HIS HD2 90 VAL MGX 3.5 (# 607:20 Unique)
&rst
ixpk= 607, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 106 THR MG2 90 VAL MGX 5.5 (# 608:20 Unique)
&rst
ixpk= 608, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1=1586,1587,1588,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 102 HIS HA 90 VAL MGX 3.5 (# 609:20 Unique)
&rst
ixpk= 609, nxpk= 20, iat=1525, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:611 90 VAL MGX 3.5 (# 611:20 Single)
&rst
ixpk= 611, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1=1177,1178,1173,1174,1175,1644,1645,1646,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 105 SER HB2 90 VAL MGX 4.5 (# 614:20 Unique)
&rst
ixpk= 614, nxpk= 20, iat=1573, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 105 SER HB3 90 VAL MGX 4.5 (# 615:20 Unique)
&rst
ixpk= 615, nxpk= 20, iat=1574, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 24 LEU HA 24 LEU MDY 2.8 (# 616:20 Unique)
&rst
ixpk= 616, nxpk= 20, iat= 348, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 24 LEU HG 24 LEU MDY 2.8 (# 617:20 Unique)
&rst
ixpk= 617, nxpk= 20, iat= 353, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:618 24 LEU MDY 2.8 (# 618:20 Single)
&rst
ixpk= 618, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 614, 615, 350, 351,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:619 24 LEU MDY 4.5 (# 619:20 Single)
&rst
ixpk= 619, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1571,1552,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:620 12 VAL MGX 3.5 (# 620:20 Single)
&rst
ixpk= 620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1=1695,1696, 154, 155,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 11 ASP HB- 12 VAL MGX 4.5 (# 621:20 Unique)
&rst
ixpk= 621, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 154, 155,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 109 ILE HA 12 VAL MGX 2.8 (# 622:20 Unique)
&rst
ixpk= 622, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:623 12 VAL MGX 3.5 (# 623:20 Single)
&rst
ixpk= 623, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 162, 190,1631,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 12 VAL HA 12 VAL MGX 2.8 (# 624:20 Unique)
&rst
ixpk= 624, nxpk= 20, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 25 ILE HN 24 LEU MDY 3.5 (# 625:20 Unique)
&rst
ixpk= 625, nxpk= 20, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:627 12 VAL MGX 2.8 (# 627:20 Single)
&rst
ixpk= 627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 166,1613,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:628 24 LEU MDY 2.8 (# 628:20 Single)
&rst
ixpk= 628, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1=1554, 614, 615, 617, 618,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:629 90 VAL MGX 4.5 (# 629:20 Single)
&rst
ixpk= 629, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1527,1371,1372,
igr2=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:630 12 VAL MGX 4.5 (# 630:20 Single)
&rst
ixpk= 630, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1611,1684,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 44 VAL MGY 12 VAL MGX 3.5 (# 631:20 Unique)
&rst
ixpk= 631, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 650, 651, 652, 654, 655, 656,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 105 SER HN 24 LEU MDY 5.5 (# 632:20 Unique)
&rst
ixpk= 632, nxpk= 20, iat=1569, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 44 VAL MGY 24 LEU MDY 2.8 (# 633:20 Unique)
&rst
ixpk= 633, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1= 650, 651, 652, 654, 655, 656,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 112 LYS HD+ 12 VAL MGX 3.5 (# 634:20 Unique)
&rst
ixpk= 634, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1692,1693,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:635 12 VAL MGX 2.8 (# 635:20 Single)
&rst
ixpk= 635, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1=1614,1619,1620,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 112 LYS HN 12 VAL MGX 5.5 (# 637:20 Unique)
&rst
ixpk= 637, nxpk= 20, iat=1682, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:638 24 LEU MDY 3.5 (# 638:20 Single)
&rst
ixpk= 638, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 646, 367,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 13 ASP HN 12 VAL MGX 4.5 (# 639:20 Unique)
&rst
ixpk= 639, nxpk= 20, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 108 LYS HN 12 VAL MGX 5.5 (# 640:20 Unique)
&rst
ixpk= 640, nxpk= 20, iat=1609, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 102 HIS HD2 24 LEU MDY 4.5 (# 641:20 Unique)
&rst
ixpk= 641, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 109 ILE HA 12 VAL MGY 4.5 (# 644:20 Unique)
&rst
ixpk= 644, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 13 ASP HA 12 VAL MGY 5.5 (# 645:20 Unique)
&rst
ixpk= 645, nxpk= 20, iat= 180, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 41 LYS HE- 41 LYS HG+ 5.5 (# 647:20 Unique)
&rst
ixpk= 647, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 601, 602,
igr2= 595, 596,
&end
#
# 12 VAL HA 12 VAL MGY 3.5 (# 649:20 Unique)
&rst
ixpk= 649, nxpk= 20, iat= 164, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:650 12 VAL MGY 2.8 (# 650:20 Single)
&rst
ixpk= 650, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 166,1613,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 13 ASP HN 12 VAL MGY 4.5 (# 651:20 Unique)
&rst
ixpk= 651, nxpk= 20, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:652 12 VAL MGY 3.5 (# 652:20 Single)
&rst
ixpk= 652, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 200, 201,1692,1693,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:656 12 VAL MGY 4.5 (# 656:20 Single)
&rst
ixpk= 656, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 162, 190,1631,
igr2= 168, 169, 170, 172, 173, 174,
&end
#
# 41 LYS HE+ 41 LYS HG+ 5.5 (# 659:20 Unique)
&rst
ixpk= 659, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 601, 602,
igr2= 595, 596,
&end
#
# 0 AMB 20-2:660 0 AMB 20-1:660 5.5 (# 660:20 Double)
&rst
ixpk= 660, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.80, r4=10.30,
igr1= 601, 602, 154, 155,
igr2= 595, 596, 168, 169, 170, 172, 173, 174,
&end
#
# 91 TYR HB+ 121 ALA MB 4.5 (# 661:20 Unique)
&rst
ixpk= 661, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1371,1372,
igr2=1845,1846,1847,
&end
#
# 123 ASP HN 121 ALA MB 3.5 (# 662:20 Unique)
&rst
ixpk= 662, nxpk= 20, iat=1865, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1845,1846,1847,
&end
#
# 89 HIS HE1 121 ALA MB 2.8 (# 663:20 Unique)
&rst
ixpk= 663, nxpk= 20, iat=1344, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1845,1846,1847,
&end
#
# 121 ALA HA 121 ALA MB 2.8 (# 666:20 Unique)
&rst
ixpk= 666, nxpk= 20, iat=1843, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2=1845,1846,1847,
&end
#
# 0 AMB 20-2:667 121 ALA MB 2.8 (# 667:20 Single)
&rst
ixpk= 667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1851,1841,
igr2=1845,1846,1847,
&end
#
# 123 ASP HB+ 121 ALA MB 3.5 (# 668:20 Unique)
&rst
ixpk= 668, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1869,1870,
igr2=1845,1846,1847,
&end
#
# 123 ASP HA 121 ALA MB 5.5 (# 669:20 Unique)
&rst
ixpk= 669, nxpk= 20, iat=1867, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1845,1846,1847,
&end
#
# 41 LYS HD- 41 LYS HG- 4.5 (# 671:20 Unique)
&rst
ixpk= 671, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 598, 599,
igr2= 595, 596,
&end
#
# 91 TYR HB- 121 ALA MB 4.5 (# 672:20 Unique)
&rst
ixpk= 672, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1371,1372,
igr2=1845,1846,1847,
&end
#
# 122 ASN HA 121 ALA MB 5.5 (# 675:20 Unique)
&rst
ixpk= 675, nxpk= 20, iat=1853, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1845,1846,1847,
&end
#
# 41 LYS HE- 41 LYS HG+ 5.5 (# 676:20 Unique)
&rst
ixpk= 676, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 601, 602,
igr2= 595, 596,
&end
#
# 0 AMB 20-2:677 0 AMB 20-1:677 4.5 (# 677:20 Double)
&rst
ixpk= 677, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1= 592, 593, 592, 593,
igr2= 595, 596, 595, 596,
&end
#
# 120 TRP HA 121 ALA MB 4.5 (# 678:20 Unique)
&rst
ixpk= 678, nxpk= 20, iat=1819, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1845,1846,1847,
&end
#
# 41 LYS HD- 41 LYS HG+ 4.5 (# 679:20 Unique)
&rst
ixpk= 679, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 598, 599,
igr2= 595, 596,
&end
#
# 41 LYS HD+ 41 LYS HG+ 5.5 (# 680:20 Unique)
&rst
ixpk= 680, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 598, 599,
igr2= 595, 596,
&end
#
# 0 AMB 20-2:681 0 AMB 20-1:681 3.5 (# 681:20 Double)
&rst
ixpk= 681, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 78, 79, 80, 82, 83, 84, 123, 124, 125,
igr2= 595, 596, 595, 596,
&end
#
# 6 LEU MDY 41 LYS HG+ 4.5 (# 683:20 Unique)
&rst
ixpk= 683, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 595, 596,
&end
#
# 41 LYS HB- 41 LYS HG+ 4.5 (# 684:20 Unique)
&rst
ixpk= 684, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 592, 593,
igr2= 595, 596,
&end
#
# 29 SER HB- 6 LEU MDY 4.5 (# 686:20 Unique)
&rst
ixpk= 686, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 445, 446,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 41 LYS HG+ 6 LEU MDY 4.5 (# 687:20 Unique)
&rst
ixpk= 687, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 595, 596,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:688 6 LEU MDY 5.5 (# 688:20 Single)
&rst
ixpk= 688, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1=1048, 601, 602,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:689 6 LEU MDY 4.5 (# 689:20 Single)
&rst
ixpk= 689, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 441, 69,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 41 LYS HN 6 LEU MDY 5.5 (# 690:20 Unique)
&rst
ixpk= 690, nxpk= 20, iat= 588, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:691 6 LEU MDY 3.5 (# 691:20 Single)
&rst
ixpk= 691, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 73, 412,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 9 ILE QD1 6 LEU MDY 2.8 (# 692:20 Unique)
&rst
ixpk= 692, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 130, 131, 132,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 29 SER HB+ 6 LEU MDY 4.5 (# 694:20 Unique)
&rst
ixpk= 694, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 445, 446,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 29 SER HA 6 LEU MDY 4.5 (# 695:20 Unique)
&rst
ixpk= 695, nxpk= 20, iat= 443, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HA 6 LEU MDY 2.8 (# 696:20 Unique)
&rst
ixpk= 696, nxpk= 20, iat= 71, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HB3 6 LEU MDY 3.5 (# 697:20 Unique)
&rst
ixpk= 697, nxpk= 20, iat= 74, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:698 6 LEU MDY 4.5 (# 698:20 Single)
&rst
ixpk= 698, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 598, 599, 127, 128,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HG 6 LEU MDY 2.8 (# 699:20 Unique)
&rst
ixpk= 699, nxpk= 20, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 40 SER HA 6 LEU MDY 4.5 (# 701:20 Unique)
&rst
ixpk= 701, nxpk= 20, iat= 579, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 28 HIS HA 6 LEU MDY 5.5 (# 702:20 Unique)
&rst
ixpk= 702, nxpk= 20, iat= 426, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:703 6 LEU MDY 4.5 (# 703:20 Single)
&rst
ixpk= 703, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 592, 593, 566, 567,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 39 GLU HB+ 6 LEU MDY 5.5 (# 704:20 Unique)
&rst
ixpk= 704, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 566, 567,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 57 TYR HB2 23 VAL MGX 5.5 (# 706:20 Unique)
&rst
ixpk= 706, nxpk= 20, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 76 GLY HA- 23 VAL MGX 4.5 (# 707:20 Unique)
&rst
ixpk= 707, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1131,1132,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 97 TYR HD 23 VAL MGX 4.5 (# 709:20 Unique)
&rst
ixpk= 709, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1462,1471,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 53 HIS HB+ 23 VAL MGX 4.5 (# 710:20 Unique)
&rst
ixpk= 710, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 808, 809,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 57 TYR HB3 23 VAL MGX 5.5 (# 711:20 Unique)
&rst
ixpk= 711, nxpk= 20, iat= 867, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 23 VAL HN 23 VAL MGX 4.5 (# 712:20 Unique)
&rst
ixpk= 712, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 22 TYR HE 23 VAL MGX 4.5 (# 713:20 Unique)
&rst
ixpk= 713, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 319, 324,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 23 VAL HA 23 VAL MGX 3.5 (# 715:20 Unique)
&rst
ixpk= 715, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 53 HIS HB- 23 VAL MGX 3.5 (# 716:20 Unique)
&rst
ixpk= 716, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 808, 809,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:717 23 VAL MGX 2.8 (# 717:20 Single)
&rst
ixpk= 717, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 334, 847,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 24 LEU HN 23 VAL MGX 4.5 (# 719:20 Unique)
&rst
ixpk= 719, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:720 23 VAL MGX 4.5 (# 720:20 Single)
&rst
ixpk= 720, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 862,1129,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 56 ILE HG1+ 23 VAL MGX 4.5 (# 721:20 Unique)
&rst
ixpk= 721, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 853, 854,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:722 23 VAL MGX 4.5 (# 722:20 Single)
&rst
ixpk= 722, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 806, 864,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 97 TYR HE 23 VAL MGX 4.5 (# 723:20 Unique)
&rst
ixpk= 723, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1464,1469,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 76 GLY HA+ 23 VAL MGX 4.5 (# 724:20 Unique)
&rst
ixpk= 724, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1131,1132,
igr2= 336, 337, 338, 340, 341, 342,
&end
#
# 14 ILE QG2 14 ILE HG1+ 3.5 (# 725:20 Unique)
&rst
ixpk= 725, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 196, 197, 198,
igr2= 200, 201,
&end
#
# 14 ILE QD1 14 ILE HG1+ 3.5 (# 729:20 Unique)
&rst
ixpk= 729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 203, 204, 205,
igr2= 200, 201,
&end
#
# 14 ILE HN 14 ILE HG1+ 4.5 (# 730:20 Unique)
&rst
ixpk= 730, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 200, 201,
&end
#
# 14 ILE HN 14 ILE HG1- 4.5 (# 732:20 Unique)
&rst
ixpk= 732, nxpk= 20, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 200, 201,
&end
#
# 14 ILE QD1 14 ILE HG1- 4.5 (# 733:20 Unique)
&rst
ixpk= 733, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 203, 204, 205,
igr2= 200, 201,
&end
#
# 14 ILE QG2 14 ILE HG1- 3.5 (# 734:20 Unique)
&rst
ixpk= 734, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 196, 197, 198,
igr2= 200, 201,
&end
#
# 14 ILE HG1+ 14 ILE HB 7.0 (# 737:20)
&rst
ixpk= 737, nxpk= 20, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1= 200, 201,
&end
#
# 109 ILE HN 108 LYS HG- 5.5 (# 738:20 Unique)
&rst
ixpk= 738, nxpk= 20, iat=1631, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1616,1617,
&end
#
# 108 LYS HE+ 108 LYS HG+ 5.5 (# 739:20 Unique)
&rst
ixpk= 739, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1622,1623,
igr2=1616,1617,
&end
#
# 108 LYS HB2 108 LYS HG+ 3.5 (# 740:20 Unique)
&rst
ixpk= 740, nxpk= 20, iat=1613, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1616,1617,
&end
#
# 0 AMB 20-2:741 0 AMB 20-1:741 3.5 (# 741:20 Double)
&rst
ixpk= 741, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1556,1557,1558, 168, 169, 170, 172, 173, 174,
igr2=1616,1617, 200, 201,
&end
#
# 49 TRP HZ2 59 LYS HG+ 4.5 (# 744:20 Unique)
&rst
ixpk= 744, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 902, 903,
&end
#
# 108 LYS HA 108 LYS HG+ 5.5 (# 746:20 Unique)
&rst
ixpk= 746, nxpk= 20, iat=1611, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1616,1617,
&end
#
# 108 LYS HA 108 LYS HG- 4.5 (# 748:20 Unique)
&rst
ixpk= 748, nxpk= 20, iat=1611, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1616,1617,
&end
#
# 108 LYS HB2 108 LYS HG- 2.8 (# 749:20 Unique)
&rst
ixpk= 749, nxpk= 20, iat=1613, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1616,1617,
&end
#
# 108 LYS HE- 108 LYS HG- 4.5 (# 750:20 Unique)
&rst
ixpk= 750, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1622,1623,
igr2=1616,1617,
&end
#
# 108 LYS HE+ 108 LYS HG+ 5.5 (# 754:20 Unique)
&rst
ixpk= 754, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1622,1623,
igr2=1616,1617,
&end
#
# 108 LYS HN 108 LYS HG+ 3.5 (# 755:20 Unique)
&rst
ixpk= 755, nxpk= 20, iat=1609, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1616,1617,
&end
#
# 60 VAL MGY 59 LYS HG+ 4.5 (# 758:20 Unique)
&rst
ixpk= 758, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 902, 903,
&end
#
# 108 LYS HN 108 LYS HG- 3.5 (# 759:20 Unique)
&rst
ixpk= 759, nxpk= 20, iat=1609, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1616,1617,
&end
#
# 59 LYS HE+ 59 LYS HG+ 3.5 (# 760:20 Unique)
&rst
ixpk= 760, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 908, 909,
igr2= 902, 903,
&end
#
# 59 LYS HA 59 LYS HG+ 3.5 (# 763:20 Unique)
&rst
ixpk= 763, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 902, 903,
&end
#
# 59 LYS HB+ 59 LYS HG+ 2.8 (# 764:20 Unique)
&rst
ixpk= 764, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 899, 900,
igr2= 902, 903,
&end
#
# 49 TRP HH2 59 LYS HG+ 3.5 (# 765:20 Unique)
&rst
ixpk= 765, nxpk= 20, iat= 749, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 902, 903,
&end
#
# 45 ARG HG+ 59 LYS HG+ 5.5 (# 766:20 Unique)
&rst
ixpk= 766, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 667, 668,
igr2= 902, 903,
&end
#
# 59 LYS HD+ 59 LYS HG+ 2.8 (# 767:20 Unique)
&rst
ixpk= 767, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 905, 906,
igr2= 902, 903,
&end
#
# 60 VAL HN 59 LYS HG+ 5.5 (# 768:20 Unique)
&rst
ixpk= 768, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 902, 903,
&end
#
# 108 LYS HE+ 108 LYS HG- 5.5 (# 769:20 Unique)
&rst
ixpk= 769, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1622,1623,
igr2=1616,1617,
&end
#
# 119 THR MG2 87 LYS HG- 4.5 (# 774:20 Unique)
&rst
ixpk= 774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1809,1810,1811,
igr2=1300,1301,
&end
#
# 0 AMB 20-2:777 0 AMB 20-1:777 4.5 (# 777:20 Double)
&rst
ixpk= 777, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1622,1623,1306,1307,
igr2=1616,1617,1300,1301,
&end
#
# 0 AMB 20-2:779 87 LYS HG- 4.5 (# 779:20 Single)
&rst
ixpk= 779, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1306,1307,1338,1339,
igr2=1300,1301,
&end
#
# 44 VAL MGY 108 LYS HG+ 5.5 (# 780:20 Unique)
&rst
ixpk= 780, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 650, 651, 652, 654, 655, 656,
igr2=1616,1617,
&end
#
# 87 LYS HG- 117 GLU HB+ 4.5 (# 781:20)
&rst
ixpk= 781, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1300,1301,
igr2=1776,1777,
&end
#
# 87 LYS HB+ 87 LYS HG- 3.5 (# 783:20 Unique)
&rst
ixpk= 783, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1297,1298,
igr2=1300,1301,
&end
#
# 0 AMB 20-2:786 87 LYS HG- 3.5 (# 786:20 Single)
&rst
ixpk= 786, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1=1303,1304,1303,1304,
igr2=1300,1301,
&end
#
# 0 AMB 20-2:787 0 AMB 20-1:787 4.5 (# 787:20 Double)
&rst
ixpk= 787, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1622,1623,1306,1307,
igr2=1616,1617,1300,1301,
&end
#
# 112 LYS HB- 112 LYS HG+ 3.5 (# 789:20 Unique)
&rst
ixpk= 789, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1686,1687,
igr2=1689,1690,
&end
#
# 0 AMB 20-2:790 87 LYS HG- 2.8 (# 790:20 Single)
&rst
ixpk= 790, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1=1297,1298,1303,1304,
igr2=1300,1301,
&end
#
# 0 AMB 20-2:791 0 AMB 20-1:791 5.5 (# 791:20 Double)
&rst
ixpk= 791, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49,
igr1= 923, 924, 925, 927, 928, 929, 849, 850, 851,
igr2= 902, 903, 902, 903,
&end
#
# 12 VAL HB 112 LYS HG+ 5.5 (# 792:20 Unique)
&rst
ixpk= 792, nxpk= 20, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1689,1690,
&end
#
# 87 LYS HA 87 LYS HG- 4.5 (# 793:20 Unique)
&rst
ixpk= 793, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1300,1301,
&end
#
# 104 ILE QG2 108 LYS HG+ 4.5 (# 795:20 Unique)
&rst
ixpk= 795, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1556,1557,1558,
igr2=1616,1617,
&end
#
# 12 VAL MGY 112 LYS HG+ 3.5 (# 796:20 Unique)
&rst
ixpk= 796, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1689,1690,
&end
#
# 87 LYS HB+ 87 LYS HG+ 4.5 (# 797:20 Unique)
&rst
ixpk= 797, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1297,1298,
igr2=1300,1301,
&end
#
# 112 LYS HE- 112 LYS HG+ 3.5 (# 798:20 Unique)
&rst
ixpk= 798, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1695,1696,
igr2=1689,1690,
&end
#
# 0 AMB 20-2:799 0 AMB 20-1:799 2.8 (# 799:20 Double)
&rst
ixpk= 799, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1686,1687,1692,1693,
igr2=1689,1690,1689,1690,
&end
#
# 112 LYS HA 112 LYS HG+ 4.5 (# 800:20 Unique)
&rst
ixpk= 800, nxpk= 20, iat=1684, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1689,1690,
&end
#
# 87 LYS HA 87 LYS HG+ 4.5 (# 803:20 Unique)
&rst
ixpk= 803, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1300,1301,
&end
#
# 112 LYS HE+ 112 LYS HG+ 3.5 (# 804:20 Unique)
&rst
ixpk= 804, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1695,1696,
igr2=1689,1690,
&end
#
# 112 LYS HD+ 112 LYS HG+ 4.5 (# 805:20 Unique)
&rst
ixpk= 805, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1692,1693,
igr2=1689,1690,
&end
#
# 117 GLU HB- 87 LYS HG- 4.5 (# 807:20 Unique)
&rst
ixpk= 807, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1776,1777,
igr2=1300,1301,
&end
#
# 5 ASP HA 8 LEU MDX 5.5 (# 808:20 Unique)
&rst
ixpk= 808, nxpk= 20, iat= 59, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:812 0 AMB 20-1:812 5.5 (# 812:20 Double)
&rst
ixpk= 812, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1596, 946, 947,
igr2=1657,1658,1004,1005,
&end
#
# 5 ASP HN 8 LEU MDX 5.5 (# 813:20 Unique)
&rst
ixpk= 813, nxpk= 20, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:814 6 LEU MDX 5.5 (# 814:20 Single)
&rst
ixpk= 814, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1=1048, 601, 602,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 110 LYS HA 110 LYS HG- 4.5 (# 815:20 Unique)
&rst
ixpk= 815, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 8 LEU HN 8 LEU MDX 4.5 (# 816:20 Unique)
&rst
ixpk= 816, nxpk= 20, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 29 SER HB+ 6 LEU MDX 4.5 (# 818:20 Unique)
&rst
ixpk= 818, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 445, 446,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 8 LEU HG 8 LEU MDX 2.8 (# 819:20 Unique)
&rst
ixpk= 819, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 8 LEU HA 8 LEU MDX 4.5 (# 820:20 Unique)
&rst
ixpk= 820, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:823 8 LEU MDX 2.8 (# 823:20 Single)
&rst
ixpk= 823, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 102, 103, 102, 103,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 5 ASP HB+ 8 LEU MDX 3.5 (# 824:20 Unique)
&rst
ixpk= 824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 61, 62,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 63 ASP HA 66 LYS HG+ 4.5 (# 825:20 Unique)
&rst
ixpk= 825, nxpk= 20, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1004,1005,
&end
#
# 6 LEU HG 6 LEU MDX 2.8 (# 828:20 Unique)
&rst
ixpk= 828, nxpk= 20, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 5 ASP HB- 8 LEU MDX 3.5 (# 830:20 Unique)
&rst
ixpk= 830, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 61, 62,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 28 HIS HA 6 LEU MDX 4.5 (# 831:20 Unique)
&rst
ixpk= 831, nxpk= 20, iat= 426, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:833 6 LEU MDX 3.5 (# 833:20 Single)
&rst
ixpk= 833, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 592, 593, 566, 567,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 40 SER HN 6 LEU MDX 5.5 (# 834:20 Unique)
&rst
ixpk= 834, nxpk= 20, iat= 577, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 41 LYS HG+ 6 LEU MDX 3.5 (# 835:20 Unique)
&rst
ixpk= 835, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 595, 596,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HB2 6 LEU MDX 2.8 (# 836:20 Unique)
&rst
ixpk= 836, nxpk= 20, iat= 73, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 39 GLU HB+ 6 LEU MDX 3.5 (# 839:20 Unique)
&rst
ixpk= 839, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 566, 567,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:840 6 LEU MDX 4.5 (# 840:20 Single)
&rst
ixpk= 840, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 598, 599, 127, 128,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HB3 6 LEU MDX 2.8 (# 841:20 Unique)
&rst
ixpk= 841, nxpk= 20, iat= 74, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 29 SER HB- 6 LEU MDX 4.5 (# 842:20 Unique)
&rst
ixpk= 842, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 445, 446,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HA 6 LEU MDX 4.5 (# 843:20 Unique)
&rst
ixpk= 843, nxpk= 20, iat= 71, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 110 LYS HE+ 110 LYS HG- 4.5 (# 844:20 Unique)
&rst
ixpk= 844, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1663,1664,
igr2=1657,1658,
&end
#
# 29 SER HA 6 LEU MDX 4.5 (# 845:20 Unique)
&rst
ixpk= 845, nxpk= 20, iat= 443, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 66 LYS HN 66 LYS HG+ 3.5 (# 846:20 Unique)
&rst
ixpk= 846, nxpk= 20, iat= 997, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1004,1005,
&end
#
# 9 ILE HG1+ 6 LEU MDX 4.5 (# 847:20 Unique)
&rst
ixpk= 847, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 127, 128,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 66 LYS HE+ 66 LYS HG+ 3.5 (# 848:20 Unique)
&rst
ixpk= 848, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1010,1011,
igr2=1004,1005,
&end
#
# 0 AMB 20-2:849 6 LEU MDX 4.5 (# 849:20 Single)
&rst
ixpk= 849, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 569, 570, 569, 570,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:850 6 LEU MDX 5.5 (# 850:20 Single)
&rst
ixpk= 850, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 590, 59,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 40 SER HA 6 LEU MDX 3.5 (# 851:20 Unique)
&rst
ixpk= 851, nxpk= 20, iat= 579, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:852 6 LEU MDX 3.5 (# 852:20 Single)
&rst
ixpk= 852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 441, 69,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 41 LYS HN 6 LEU MDX 4.5 (# 853:20 Unique)
&rst
ixpk= 853, nxpk= 20, iat= 588, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 66 LYS HA 66 LYS HG+ 4.5 (# 857:20 Unique)
&rst
ixpk= 857, nxpk= 20, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1004,1005,
&end
#
# 118 VAL HB 110 LYS HG+ 4.5 (# 858:20 Unique)
&rst
ixpk= 858, nxpk= 20, iat=1791, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 4 ALA MB 8 LEU MDX 4.5 (# 861:20 Unique)
&rst
ixpk= 861, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 51, 52, 53,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:862 0 AMB 20-1:862 2.8 (# 862:20 Double)
&rst
ixpk= 862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1791,1001,1002,
igr2=1657,1658,1004,1005,
&end
#
# 0 AMB 20-2:863 0 AMB 20-1:863 3.5 (# 863:20 Double)
&rst
ixpk= 863, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1663,1664,1010,1011,
igr2=1657,1658,1004,1005,
&end
#
# 66 LYS HB+ 66 LYS HG+ 2.8 (# 864:20 Unique)
&rst
ixpk= 864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1001,1002,
igr2=1004,1005,
&end
#
# 66 LYS HA 66 LYS HG- 3.5 (# 865:20 Unique)
&rst
ixpk= 865, nxpk= 20, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1004,1005,
&end
#
# 110 LYS HD+ 110 LYS HG- 3.5 (# 867:20 Unique)
&rst
ixpk= 867, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1660,1661,
igr2=1657,1658,
&end
#
# 110 LYS HN 110 LYS HG+ 4.5 (# 869:20 Unique)
&rst
ixpk= 869, nxpk= 20, iat=1650, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 110 LYS HA 110 LYS HG+ 4.5 (# 870:20 Unique)
&rst
ixpk= 870, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 110 LYS HA 110 LYS HG+ 4.5 (# 871:20 Unique)
&rst
ixpk= 871, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 107 GLU HA 110 LYS HG- 5.5 (# 872:20 Unique)
&rst
ixpk= 872, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1657,1658,
&end
#
# 0 AMB 20-2:873 0 AMB 20-1:873 3.5 (# 873:20 Double)
&rst
ixpk= 873, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1660,1661,1654,1655,
igr2=1657,1658,1657,1658,
&end
#
# 66 LYS HN 66 LYS HG- 4.5 (# 874:20 Unique)
&rst
ixpk= 874, nxpk= 20, iat= 997, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1004,1005,
&end
#
# 110 LYS HN 110 LYS HG- 4.5 (# 877:20 Unique)
&rst
ixpk= 877, nxpk= 20, iat=1650, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 110 LYS HA 110 LYS HG- 5.5 (# 878:20 Unique)
&rst
ixpk= 878, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1657,1658,
&end
#
# 110 LYS HE+ 110 LYS HG+ 4.5 (# 879:20 Unique)
&rst
ixpk= 879, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1663,1664,
igr2=1657,1658,
&end
#
# 110 LYS HB- 110 LYS HG+ 3.5 (# 880:20 Unique)
&rst
ixpk= 880, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1654,1655,
igr2=1657,1658,
&end
#
# 110 LYS HA 110 LYS HG- 4.5 (# 881:20 Unique)
&rst
ixpk= 881, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1657,1658,
&end
#
# 110 LYS HE+ 110 LYS HG- 5.5 (# 882:20 Unique)
&rst
ixpk= 882, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1663,1664,
igr2=1657,1658,
&end
#
# 118 VAL MGY 110 LYS HG- 3.5 (# 883:20 Unique)
&rst
ixpk= 883, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1793,1794,1795,1797,1798,1799,
igr2=1657,1658,
&end
#
# 42 GLU HA 74 LEU MDX 5.5 (# 884:20 Unique)
&rst
ixpk= 884, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 118 VAL MGY 110 LYS HG+ 3.5 (# 887:20 Unique)
&rst
ixpk= 887, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1793,1794,1795,1797,1798,1799,
igr2=1657,1658,
&end
#
# 26 ARG HD+ 74 LEU MDX 5.5 (# 888:20 Unique)
&rst
ixpk= 888, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 394, 395,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 0 AMB 20-2:889 74 LEU MDX 4.5 (# 889:20 Single)
&rst
ixpk= 889, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1=1084,1085,1084,1085,1513,1514,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 26 ARG HN 0 AMB 20-1:890 4.5 (# 890:20 Single)
&rst
ixpk= 890, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr2= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
&end
#
# 26 ARG HA 0 AMB 20-1:891 5.5 (# 891:20 Single)
&rst
ixpk= 891, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr2=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359,
360, 361,
&end
#
# 0 AMB 20-2:892 0 AMB 20-1:892 3.5 (# 892:20 Double)
&rst
ixpk= 892, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1= 617, 618, 617, 618,
igr2= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
&end
#
# 0 AMB 20-2:893 74 LEU MDX 2.8 (# 893:20 Single)
&rst
ixpk= 893, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1108, 389,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 43 ILE HN 24 LEU MDX 5.5 (# 894:20 Unique)
&rst
ixpk= 894, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 74 LEU HN 0 AMB 20-1:895 5.5 (# 895:20 Single)
&rst
ixpk= 895, nxpk= 20, iat=1103, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr2=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359,
360, 361,
&end
#
# 0 AMB 20-2:896 24 LEU MDX 2.8 (# 896:20 Single)
&rst
ixpk= 896, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 614, 615, 350, 351,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:897 0 AMB 20-1:897 2.8 (# 897:20 Double)
&rst
ixpk= 897, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21,
igr1=1554, 614, 615, 388, 617, 618,
igr2= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
&end
#
# 0 AMB 20-2:898 0 AMB 20-1:898 2.8 (# 898:20 Double)
&rst
ixpk= 898, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 353,1107,
igr2= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
&end
#
# 0 AMB 20-2:900 0 AMB 20-1:900 4.5 (# 900:20 Double)
&rst
ixpk= 900, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.58, r4= 9.08,
igr1= 635, 636,1096,1097,
igr2= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
&end
#
# 74 LEU HA 74 LEU MDX 4.5 (# 901:20 Unique)
&rst
ixpk= 901, nxpk= 20, iat=1105, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2=1112,1113,1114,1116,1117,1118,
&end
#
# 24 LEU HA 24 LEU MDX 4.5 (# 902:20 Unique)
&rst
ixpk= 902, nxpk= 20, iat= 348, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:903 24 LEU MDX 5.5 (# 903:20 Single)
&rst
ixpk= 903, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1525,1508,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:904 24 LEU MDX 3.5 (# 904:20 Single)
&rst
ixpk= 904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1= 650, 651, 652, 654, 655, 656, 350, 351,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:905 24 LEU MDX 3.5 (# 905:20 Single)
&rst
ixpk= 905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1506, 346,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 105 SER HN 24 LEU MDX 4.5 (# 906:20 Unique)
&rst
ixpk= 906, nxpk= 20, iat=1569, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 100 ALA HA 24 LEU MDX 5.5 (# 907:20 Unique)
&rst
ixpk= 907, nxpk= 20, iat=1498, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 104 ILE HN 24 LEU MDX 5.5 (# 909:20 Unique)
&rst
ixpk= 909, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 43 ILE QD1 45 ARG HG+ 5.5 (# 910:20 Unique)
&rst
ixpk= 910, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 638, 639, 640,
igr2= 667, 668,
&end
#
# 102 HIS HD2 24 LEU MDX 5.5 (# 911:20 Unique)
&rst
ixpk= 911, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 43 ILE HB 43 ILE HG1- 5.5 (# 912:20 Unique)
&rst
ixpk= 912, nxpk= 20, iat= 629, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 635, 636,
&end
#
# 43 ILE HN 43 ILE HG1+ 4.5 (# 913:20 Unique)
&rst
ixpk= 913, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 635, 636,
&end
#
# 0 AMB 20-2:914 24 LEU MDX 5.5 (# 914:20 Single)
&rst
ixpk= 914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1571,1552,
igr2= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:916 43 ILE HG1- 3.5 (# 916:20 Single)
&rst
ixpk= 916, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 369, 667, 668,
igr2= 635, 636,
&end
#
# 43 ILE HN 43 ILE HG1- 4.5 (# 918:20 Unique)
&rst
ixpk= 918, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 635, 636,
&end
#
# 0 AMB 20-2:919 43 ILE HG1- 3.5 (# 919:20 Single)
&rst
ixpk= 919, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 414, 415, 416, 418, 419, 420, 371, 372, 373,
igr2= 635, 636,
&end
#
# 43 ILE QD1 43 ILE HG1- 3.5 (# 920:20 Unique)
&rst
ixpk= 920, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 638, 639, 640,
igr2= 635, 636,
&end
#
# 0 AMB 20-2:921 0 AMB 20-1:921 3.5 (# 921:20 Double)
&rst
ixpk= 921, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 369, 667, 668,
igr2= 635, 636, 635, 636,
&end
#
# 102 HIS HN 101 GLN HB+ 5.5 (# 922:20 Unique)
&rst
ixpk= 922, nxpk= 20, iat=1523, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1510,1511,
&end
#
# 43 ILE QD1 43 ILE HG1+ 3.5 (# 923:20 Unique)
&rst
ixpk= 923, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 638, 639, 640,
igr2= 635, 636,
&end
#
# 104 ILE HN 101 GLN HB+ 4.5 (# 924:20 Unique)
&rst
ixpk= 924, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1510,1511,
&end
#
# 101 GLN HN 101 GLN HB+ 3.5 (# 925:20 Unique)
&rst
ixpk= 925, nxpk= 20, iat=1506, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1510,1511,
&end
#
# 0 AMB 20-2:928 43 ILE HG1- 3.5 (# 928:20 Single)
&rst
ixpk= 928, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 631, 632, 633, 378, 379, 380,
igr2= 635, 636,
&end
#
# 104 ILE HG1- 101 GLN HB+ 5.5 (# 929:20 Unique)
&rst
ixpk= 929, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1560,1561,
igr2=1510,1511,
&end
#
# 25 ILE QD1 45 ARG HG+ 4.5 (# 930:20 Unique)
&rst
ixpk= 930, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 378, 379, 380,
igr2= 667, 668,
&end
#
# 45 ARG HB2 45 ARG HG+ 4.5 (# 931:20 Unique)
&rst
ixpk= 931, nxpk= 20, iat= 664, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 667, 668,
&end
#
# 101 GLN HA 101 GLN HB+ 3.5 (# 933:20 Unique)
&rst
ixpk= 933, nxpk= 20, iat=1508, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1510,1511,
&end
#
# 0 AMB 20-2:934 0 AMB 20-1:934 3.5 (# 934:20 Double)
&rst
ixpk= 934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 414, 415, 416, 418, 419, 420, 371, 372, 373,
igr2= 635, 636, 635, 636,
&end
#
# 104 ILE HN 101 GLN HB+ 5.5 (# 935:20 Unique)
&rst
ixpk= 935, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1510,1511,
&end
#
# 104 ILE HG1- 101 GLN HB- 4.5 (# 936:20 Unique)
&rst
ixpk= 936, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1560,1561,
igr2=1510,1511,
&end
#
# 60 VAL MGX 45 ARG HG+ 4.5 (# 938:20 Unique)
&rst
ixpk= 938, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 667, 668,
&end
#
# 101 GLN HG- 101 GLN HB- 3.5 (# 939:20 Unique)
&rst
ixpk= 939, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1513,1514,
igr2=1510,1511,
&end
#
# 0 AMB 20-2:942 101 GLN HB- 2.8 (# 942:20 Single)
&rst
ixpk= 942, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1=1563,1564,1565,1112,1113,1114,1116,1117,1118,
igr2=1510,1511,
&end
#
# 101 GLN HG+ 101 GLN HB- 3.5 (# 943:20 Unique)
&rst
ixpk= 943, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1513,1514,
igr2=1510,1511,
&end
#
# 60 VAL MGY 45 ARG HG+ 4.5 (# 945:20 Unique)
&rst
ixpk= 945, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 667, 668,
&end
#
# 101 GLN HA 101 GLN HB- 3.5 (# 946:20 Unique)
&rst
ixpk= 946, nxpk= 20, iat=1508, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1510,1511,
&end
#
# 0 AMB 20-2:947 0 AMB 20-1:947 2.8 (# 947:20 Double)
&rst
ixpk= 947, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1=1563,1564,1565,1112,1113,1114,1116,1117,1118,
igr2=1510,1511,1510,1511,
&end
#
# 43 ILE HG1+ 45 ARG HG+ 4.5 (# 948:20 Unique)
&rst
ixpk= 948, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 635, 636,
igr2= 667, 668,
&end
#
# 101 GLN HN 101 GLN HB- 2.8 (# 949:20 Unique)
&rst
ixpk= 949, nxpk= 20, iat=1506, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1510,1511,
&end
#
# 101 GLN HG- 101 GLN HB+ 3.5 (# 950:20 Unique)
&rst
ixpk= 950, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1513,1514,
igr2=1510,1511,
&end
#
# 43 ILE QD1 45 ARG HG+ 5.5 (# 951:20 Unique)
&rst
ixpk= 951, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 638, 639, 640,
igr2= 667, 668,
&end
#
# 104 ILE HG1+ 101 GLN HB+ 4.5 (# 952:20 Unique)
&rst
ixpk= 952, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1560,1561,
igr2=1510,1511,
&end
#
# 101 GLN HG+ 101 GLN HB+ 3.5 (# 954:20 Unique)
&rst
ixpk= 954, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1513,1514,
igr2=1510,1511,
&end
#
# 0 AMB 20-2:955 45 ARG HG- 3.5 (# 955:20 Single)
&rst
ixpk= 955, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 923, 924, 925, 927, 928, 929, 635, 636,
igr2= 667, 668,
&end
#
# 104 ILE HG1- 101 GLN HB+ 5.5 (# 956:20 Unique)
&rst
ixpk= 956, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1560,1561,
igr2=1510,1511,
&end
#
# 23 VAL HB 73 CYS HB- 4.5 (# 957:20 Unique)
&rst
ixpk= 957, nxpk= 20, iat= 334, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1096,1097,
&end
#
# 74 LEU HB2 74 LEU HG 3.5 (# 959:20 Unique)
&rst
ixpk= 959, nxpk= 20, iat=1107,1110, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 26 ARG HN 74 LEU HG 4.5 (# 961:20 Unique)
&rst
ixpk= 961, nxpk= 20, iat= 384,1110, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 73 CYS HN 73 CYS HB- 4.5 (# 962:20 Unique)
&rst
ixpk= 962, nxpk= 20, iat=1092, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1096,1097,
&end
#
# 74 LEU HB3 74 LEU HG 3.5 (# 964:20 Unique)
&rst
ixpk= 964, nxpk= 20, iat=1108,1110, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU MDY 74 LEU HG 2.8 (# 965:20 Unique)
&rst
ixpk= 965, nxpk= 20, iat= -1,1110, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 74 LEU HN 74 LEU HG 4.5 (# 968:20 Unique)
&rst
ixpk= 968, nxpk= 20, iat=1103,1110, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 74 LEU HA 74 LEU HG 4.5 (# 970:20 Unique)
&rst
ixpk= 970, nxpk= 20, iat=1105,1110, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 97 TYR HD 73 CYS HB+ 5.5 (# 975:20 Unique)
&rst
ixpk= 975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1462,1471,
igr2=1096,1097,
&end
#
# 73 CYS HN 73 CYS HB+ 4.5 (# 976:20 Unique)
&rst
ixpk= 976, nxpk= 20, iat=1092, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1096,1097,
&end
#
# 56 ILE HG1+ 73 CYS HB+ 5.5 (# 978:20 Unique)
&rst
ixpk= 978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 853, 854,
igr2=1096,1097,
&end
#
# 56 ILE HG1+ 73 CYS HB+ 5.5 (# 979:20 Unique)
&rst
ixpk= 979, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 853, 854,
igr2=1096,1097,
&end
#
# 57 TYR HE 73 CYS HB+ 5.5 (# 980:20 Unique)
&rst
ixpk= 980, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 872, 877,
igr2=1096,1097,
&end
#
# 57 TYR HE 73 CYS HB- 5.5 (# 986:20 Unique)
&rst
ixpk= 986, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 872, 877,
igr2=1096,1097,
&end
#
# 73 CYS HA 73 CYS HB- 4.5 (# 988:20 Unique)
&rst
ixpk= 988, nxpk= 20, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1096,1097,
&end
#
# 97 TYR HD 73 CYS HB+ 5.5 (# 989:20 Unique)
&rst
ixpk= 989, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1462,1471,
igr2=1096,1097,
&end
#
# 97 TYR HE 73 CYS HB+ 5.5 (# 990:20 Unique)
&rst
ixpk= 990, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1464,1469,
igr2=1096,1097,
&end
#
# 32 ARG HD+ 32 ARG HG+ 3.5 (# 992:20 Unique)
&rst
ixpk= 992, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 486, 487,
igr2= 483, 484,
&end
#
# 57 TYR HE 73 CYS HB+ 5.5 (# 995:20 Unique)
&rst
ixpk= 995, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 872, 877,
igr2=1096,1097,
&end
#
# 99 PRO HB+ 99 PRO HG- 3.5 (# 996:20 Unique)
&rst
ixpk= 996, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1489,1490,
igr2=1486,1487,
&end
#
# 99 PRO HD- 99 PRO HG+ 4.5 (# 997:20 Unique)
&rst
ixpk= 997, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1483,1484,
igr2=1486,1487,
&end
#
# 7 ALA MB 8 LEU HG 4.5 (# 999:20 Unique)
&rst
ixpk= 999, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 92, 93, 94,
&end
#
# 99 PRO HD+ 99 PRO HG- 4.5 (# 1003:20 Unique)
&rst
ixpk= 1003, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1483,1484,
igr2=1486,1487,
&end
#
# 99 PRO HD- 99 PRO HG- 3.5 (# 1004:20 Unique)
&rst
ixpk= 1004, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1483,1484,
igr2=1486,1487,
&end
#
# 8 LEU MDX 8 LEU HG 2.8 (# 1006:20 Unique)
&rst
ixpk= 1006, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 32 ARG HB+ 32 ARG HG+ 3.5 (# 1007:20 Unique)
&rst
ixpk= 1007, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 480, 481,
igr2= 483, 484,
&end
#
# 99 PRO HD+ 99 PRO HG+ 3.5 (# 1008:20 Unique)
&rst
ixpk= 1008, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1483,1484,
igr2=1486,1487,
&end
#
# 99 PRO HB+ 99 PRO HG+ 3.5 (# 1009:20 Unique)
&rst
ixpk= 1009, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1489,1490,
igr2=1486,1487,
&end
#
# 5 ASP HB+ 8 LEU HG 4.5 (# 1012:20 Unique)
&rst
ixpk= 1012, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 61, 62,
&end
#
# 9 ILE HB 9 ILE HG1- 3.5 (# 1013:20 Unique)
&rst
ixpk= 1013, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 127, 128,
&end
#
# 8 LEU HB- 8 LEU HG 2.8 (# 1014:20 Unique)
&rst
ixpk= 1014, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 102, 103,
&end
#
# 6 LEU HA 9 ILE HG1- 4.5 (# 1018:20 Unique)
&rst
ixpk= 1018, nxpk= 20, iat= 71, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 127, 128,
&end
#
# 73 CYS HA 73 CYS HB+ 4.5 (# 1019:20 Unique)
&rst
ixpk= 1019, nxpk= 20, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1096,1097,
&end
#
# 8 LEU HA 8 LEU HG 3.5 (# 1020:20 Unique)
&rst
ixpk= 1020, nxpk= 20, iat= 100, 105, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 8 LEU MDY 8 LEU HG 2.8 (# 1021:20 Unique)
&rst
ixpk= 1021, nxpk= 20, iat= -1, 105, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 8 LEU HN 8 LEU HG 3.5 (# 1022:20 Unique)
&rst
ixpk= 1022, nxpk= 20, iat= 98, 105, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU HA 9 ILE HG1+ 5.5 (# 1024:20 Unique)
&rst
ixpk= 1024, nxpk= 20, iat= 71, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 127, 128,
&end
#
# 41 LYS HG+ 9 ILE HG1- 5.5 (# 1025:20 Unique)
&rst
ixpk= 1025, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 595, 596,
igr2= 127, 128,
&end
#
# 9 ILE HA 9 ILE HG1+ 3.5 (# 1026:20 Unique)
&rst
ixpk= 1026, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 127, 128,
&end
#
# 0 AMB 20-2:1027 9 ILE HG1- 5.5 (# 1027:20 Single)
&rst
ixpk= 1027, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 51, 52, 53, 74,
igr2= 127, 128,
&end
#
# 0 AMB 20-2:1028 9 ILE HG1- 5.5 (# 1028:20 Single)
&rst
ixpk= 1028, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.58, r4=10.08,
igr1= 414, 415, 416, 418, 419, 420, 107, 108, 109, 111,
112, 113, 595, 596,
igr2= 127, 128,
&end
#
# 0 AMB 20-2:1030 6 LEU HG 4.5 (# 1030:20 Single)
&rst
ixpk= 1030, nxpk= 20, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 71, 463, 464,
&end
#
# 9 ILE HN 9 ILE HG1- 3.5 (# 1034:20 Unique)
&rst
ixpk= 1034, nxpk= 20, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 127, 128,
&end
#
# 9 ILE HB 9 ILE HG1+ 3.5 (# 1035:20 Unique)
&rst
ixpk= 1035, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 127, 128,
&end
#
# 0 AMB 20-2:1036 0 AMB 20-1:1036 2.8 (# 1036:20 Double)
&rst
ixpk= 1036, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 130, 131, 132, 123, 124, 125,
igr2= 127, 128, 127, 128,
&end
#
# 0 AMB 20-2:1037 9 ILE HG1- 2.8 (# 1037:20 Single)
&rst
ixpk= 1037, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 130, 131, 132, 123, 124, 125,
igr2= 127, 128,
&end
#
# 0 AMB 20-2:1038 0 AMB 20-1:1038 4.5 (# 1038:20 Double)
&rst
ixpk= 1038, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 445, 446, 504, 505, 513, 514,
igr2= 76, 483, 484, 483, 484,
&end
#
# 6 LEU HN 6 LEU HG 3.5 (# 1039:20 Unique)
&rst
ixpk= 1039, nxpk= 20, iat= 69, 76, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU MDX 6 LEU HG 3.5 (# 1040:20 Unique)
&rst
ixpk= 1040, nxpk= 20, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HB3 6 LEU HG 3.5 (# 1042:20 Unique)
&rst
ixpk= 1042, nxpk= 20, iat= 74, 76, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1043 0 AMB 20-1:1043 4.5 (# 1043:20 Double)
&rst
ixpk= 1043, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 478, 443,
igr2= 483, 484, 76,
&end
#
# 9 ILE HA 9 ILE HG1- 4.5 (# 1044:20 Unique)
&rst
ixpk= 1044, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 127, 128,
&end
#
# 8 LEU HB- 9 ILE HG1+ 5.5 (# 1045:20 Unique)
&rst
ixpk= 1045, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 102, 103,
igr2= 127, 128,
&end
#
# 6 LEU MDY 6 LEU HG 3.5 (# 1046:20 Unique)
&rst
ixpk= 1046, nxpk= 20, iat= -1, 76, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:1048 0 AMB 20-1:1048 5.5 (# 1048:20 Double)
&rst
ixpk= 1048, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.51, r4=12.01,
igr1= 414, 415, 416, 418, 419, 420, 107, 108, 109, 111,
112, 113, 595, 596,
igr2= 127, 128, 127, 128, 127, 128,
&end
#
# 9 ILE HN 9 ILE HG1+ 3.5 (# 1049:20 Unique)
&rst
ixpk= 1049, nxpk= 20, iat= 117, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 127, 128,
&end
#
# 0 AMB 20-2:1050 0 AMB 20-1:1050 5.5 (# 1050:20 Double)
&rst
ixpk= 1050, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 445, 446, 513, 514,
igr2= 76, 483, 484,
&end
#
# 79 ILE HN 78 ARG HG+ 5.5 (# 1051:20 Unique)
&rst
ixpk= 1051, nxpk= 20, iat=1167, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1150,1151,
&end
#
# 0 AMB 20-2:1053 0 AMB 20-1:1053 4.5 (# 1053:20 Double)
&rst
ixpk= 1053, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1153,1154, 300, 301,
igr2=1150,1151,1150,1151,
&end
#
# 0 AMB 20-2:1054 0 AMB 20-1:1054 5.5 (# 1054:20 Double)
&rst
ixpk= 1054, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1=1153,1154, 300, 301,
igr2=1150,1151,1150,1151,
&end
#
# 79 ILE HN 78 ARG HG+ 5.5 (# 1055:20 Unique)
&rst
ixpk= 1055, nxpk= 20, iat=1167, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1150,1151,
&end
#
# 78 ARG HB- 78 ARG HG+ 4.5 (# 1056:20 Unique)
&rst
ixpk= 1056, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1147,1148,
igr2=1150,1151,
&end
#
# 78 ARG HD+ 78 ARG HG+ 4.5 (# 1058:20 Unique)
&rst
ixpk= 1058, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1153,1154,
igr2=1150,1151,
&end
#
# 35 ALA HA 0 AMB 20-1:1063 4.5 (# 1063:20 Single)
&rst
ixpk= 1063, nxpk= 20, iat= 520, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr2= 532, 533, 466, 467,
&end
#
# 36 PRO HG+ 35 ALA MB 7.0 (# 1064:20)
&rst
ixpk= 1064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 532, 533,
igr2= 522, 523, 524,
&end
#
# 0 AMB 20-2:1065 0 AMB 20-1:1065 2.8 (# 1065:20 Double)
&rst
ixpk= 1065, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 463, 464, 529, 530,
igr2= 466, 467, 532, 533,
&end
#
# 0 AMB 20-2:1070 0 AMB 20-1:1070 3.5 (# 1070:20 Double)
&rst
ixpk= 1070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 472, 146,
igr2= 466, 467, 140, 141,
&end
#
# 10 PRO HD+ 10 PRO HG+ 2.8 (# 1071:20 Unique)
&rst
ixpk= 1071, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 137, 138,
igr2= 140, 141,
&end
#
# 10 PRO HG+ 10 PRO HB+ 7.0 (# 1072:20)
&rst
ixpk= 1072, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 140, 141,
igr2= 143, 144,
&end
#
# 0 AMB 20-2:1073 0 AMB 20-1:1073 3.5 (# 1073:20 Double)
&rst
ixpk= 1073, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 463, 464, 529, 530,
igr2= 466, 467, 532, 533,
&end
#
# 0 AMB 20-2:1074 0 AMB 20-1:1074 4.5 (# 1074:20 Double)
&rst
ixpk= 1074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 119, 49,
igr2= 140, 141, 466, 467,
&end
#
# 0 AMB 20-2:1075 0 AMB 20-1:1075 4.5 (# 1075:20 Double)
&rst
ixpk= 1075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 472, 146,
igr2= 466, 467, 140, 141,
&end
#
# 31 PRO HA 31 PRO HG- 4.5 (# 1076:20 Unique)
&rst
ixpk= 1076, nxpk= 20, iat= 472, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 466, 467,
&end
#
# 0 AMB 20-2:1078 0 AMB 20-1:1078 3.5 (# 1078:20 Double)
&rst
ixpk= 1078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 463, 464, 529, 530,
igr2= 466, 467, 532, 533,
&end
#
# 0 AMB 20-2:1079 0 AMB 20-1:1079 2.8 (# 1079:20 Double)
&rst
ixpk= 1079, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 469, 470, 535, 536,
igr2= 466, 467, 532, 533,
&end
#
# 25 ILE HN 24 LEU HG 5.5 (# 1080:20 Unique)
&rst
ixpk= 1080, nxpk= 20, iat= 365, 353, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 24 LEU HB+ 24 LEU HG 3.5 (# 1081:20 Unique)
&rst
ixpk= 1081, nxpk= 20, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 350, 351,
&end
#
# 9 ILE HA 10 PRO HG+ 4.5 (# 1082:20 Unique)
&rst
ixpk= 1082, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 140, 141,
&end
#
# 26 ARG HA 26 ARG HG- 5.5 (# 1083:20 Unique)
&rst
ixpk= 1083, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 391, 392,
&end
#
# 0 AMB 20-2:1084 0 AMB 20-1:1084 3.5 (# 1084:20 Double)
&rst
ixpk= 1084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 463, 464, 529, 530,
igr2= 466, 467, 532, 533,
&end
#
# 0 AMB 20-2:1086 24 LEU HG 2.8 (# 1086:20 Single)
&rst
ixpk= 1086, nxpk= 20, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1= 355, 356, 357, 359, 360, 361,1563,1564,1565,1112,
1113,1114,1116,1117,1118,
&end
#
# 24 LEU HB- 24 LEU HG 3.5 (# 1089:20 Unique)
&rst
ixpk= 1089, nxpk= 20, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 350, 351,
&end
#
# 26 ARG HB3 26 ARG HG+ 4.5 (# 1091:20 Unique)
&rst
ixpk= 1091, nxpk= 20, iat= 389, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 391, 392,
&end
#
# 26 ARG HB2 26 ARG HG- 5.5 (# 1092:20 Unique)
&rst
ixpk= 1092, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 391, 392,
&end
#
# 26 ARG HB2 26 ARG HG+ 5.5 (# 1093:20 Unique)
&rst
ixpk= 1093, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 391, 392,
&end
#
# 31 PRO HB+ 31 PRO HG+ 2.8 (# 1094:20 Unique)
&rst
ixpk= 1094, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 469, 470,
igr2= 466, 467,
&end
#
# 0 AMB 20-2:1095 0 AMB 20-1:1095 2.8 (# 1095:20 Double)
&rst
ixpk= 1095, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1221,1222, 143, 144,
igr2=1218,1219, 140, 141,
&end
#
# 26 ARG HD+ 26 ARG HG- 4.5 (# 1099:20 Unique)
&rst
ixpk= 1099, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 394, 395,
igr2= 391, 392,
&end
#
# 26 ARG HA 26 ARG HG+ 4.5 (# 1100:20 Unique)
&rst
ixpk= 1100, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 391, 392,
&end
#
# 26 ARG HA 26 ARG HG- 7.0 (# 1101:20 Unique)
&rst
ixpk= 1101, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 391, 392,
&end
#
# 26 ARG HD+ 26 ARG HG+ 4.5 (# 1103:20 Unique)
&rst
ixpk= 1103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 394, 395,
igr2= 391, 392,
&end
#
# 24 LEU HA 24 LEU HG 5.5 (# 1104:20 Unique)
&rst
ixpk= 1104, nxpk= 20, iat= 348, 353, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 104 ILE HG1- 24 LEU HG 4.5 (# 1107:20 Unique)
&rst
ixpk= 1107, nxpk= 20, iat= -1, 353, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1560,1561,
&end
#
# 25 ILE HN 25 ILE HG1+ 5.5 (# 1112:20 Unique)
&rst
ixpk= 1112, nxpk= 20, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 375, 376,
&end
#
# 26 ARG HB2 26 ARG HG+ 5.5 (# 1115:20 Unique)
&rst
ixpk= 1115, nxpk= 20, iat= 388, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 391, 392,
&end
#
# 66 LYS HB+ 65 GLN HB2 5.5 (# 1117:20 Unique)
&rst
ixpk= 1117, nxpk= 20, iat= -1, 984, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1001,1002,
&end
#
# 27 VAL HN 26 ARG HG- 4.5 (# 1118:20 Unique)
&rst
ixpk= 1118, nxpk= 20, iat= 408, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 391, 392,
&end
#
# 104 ILE HN 104 ILE HG1+ 3.5 (# 1121:20 Unique)
&rst
ixpk= 1121, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1560,1561,
&end
#
# 82 GLN HA 0 AMB 20-1:1122 2.8 (# 1122:20 Single)
&rst
ixpk= 1122, nxpk= 20, iat=1216, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr2=1218,1219,1218,1219,
&end
#
# 104 ILE HA 104 ILE HG1+ 3.5 (# 1124:20 Unique)
&rst
ixpk= 1124, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1560,1561,
&end
#
# 57 TYR HD 25 ILE HG1+ 4.5 (# 1127:20 Unique)
&rst
ixpk= 1127, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 870, 879,
igr2= 375, 376,
&end
#
# 0 AMB 20-2:1129 0 AMB 20-1:1129 3.5 (# 1129:20 Double)
&rst
ixpk= 1129, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1510,1511,1554,
igr2=1560,1561,1560,1561,
&end
#
# 0 AMB 20-2:1130 0 AMB 20-1:1130 2.8 (# 1130:20 Double)
&rst
ixpk= 1130, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.71, r4= 6.21,
igr1=1563,1564,1565,1556,1557,1558, 355, 356, 357, 359,
360, 361,
igr2=1560,1561,1560,1561,1560,1561,
&end
#
# 104 ILE HA 104 ILE HG1- 3.5 (# 1132:20 Unique)
&rst
ixpk= 1132, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1560,1561,
&end
#
# 0 AMB 20-2:1133 104 ILE HG1- 2.8 (# 1133:20 Single)
&rst
ixpk= 1133, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1=1563,1564,1565,1556,1557,1558, 355, 356, 357, 359,
360, 361,
igr2=1560,1561,
&end
#
# 73 CYS HA 25 ILE HG1- 7.0 (# 1134:20 Unique)
&rst
ixpk= 1134, nxpk= 20, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 375, 376,
&end
#
# 0 AMB 20-2:1137 25 ILE HG1- 2.8 (# 1137:20 Single)
&rst
ixpk= 1137, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 336, 337, 338, 340, 341, 342, 378, 379, 380,
igr2= 375, 376,
&end
#
# 82 GLN HN 0 AMB 20-1:1138 3.5 (# 1138:20 Single)
&rst
ixpk= 1138, nxpk= 20, iat=1214, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr2=1218,1219,1218,1219,
&end
#
# 57 TYR HD 25 ILE HG1- 4.5 (# 1142:20 Unique)
&rst
ixpk= 1142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 870, 879,
igr2= 375, 376,
&end
#
# 0 AMB 20-2:1143 104 ILE HG1- 4.5 (# 1143:20 Single)
&rst
ixpk= 1143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 355, 356, 357, 359, 360, 361,1544,1545,1546,
igr2=1560,1561,
&end
#
# 73 CYS HA 25 ILE HG1- 5.5 (# 1144:20 Unique)
&rst
ixpk= 1144, nxpk= 20, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 375, 376,
&end
#
# 0 AMB 20-2:1146 104 ILE HG1- 2.8 (# 1146:20 Single)
&rst
ixpk= 1146, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1510,1511,1554,
igr2=1560,1561,
&end
#
# 104 ILE HN 104 ILE HG1- 3.5 (# 1147:20 Unique)
&rst
ixpk= 1147, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1560,1561,
&end
#
# 64 MET HB2 65 GLN HB2 4.5 (# 1149:20 Unique)
&rst
ixpk= 1149, nxpk= 20, iat= 967, 984, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:1150 0 AMB 20-1:1150 2.8 (# 1150:20 Double)
&rst
ixpk= 1150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1= 336, 337, 338, 340, 341, 342, 378, 379, 380,
igr2= 375, 376, 375, 376,
&end
#
# 0 AMB 20-2:1151 26 ARG HG- 5.5 (# 1151:20 Single)
&rst
ixpk= 1151, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 412, 592, 593,
igr2= 391, 392,
&end
#
# 57 TYR HE 25 ILE HG1- 5.5 (# 1152:20 Unique)
&rst
ixpk= 1152, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 872, 877,
igr2= 375, 376,
&end
#
# 0 AMB 20-2:1155 0 AMB 20-1:1155 4.5 (# 1155:20 Double)
&rst
ixpk= 1155, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1= 355, 356, 357, 359, 360, 361,1544,1545,1546,
igr2=1560,1561,1560,1561,
&end
#
# 66 LYS HB+ 65 GLN HB3 5.5 (# 1156:20 Unique)
&rst
ixpk= 1156, nxpk= 20, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1001,1002,
&end
#
# 25 ILE HN 25 ILE HG1- 5.5 (# 1160:20 Unique)
&rst
ixpk= 1160, nxpk= 20, iat= 365, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 375, 376,
&end
#
# 101 GLN HB- 104 ILE HG1- 4.5 (# 1161:20 Unique)
&rst
ixpk= 1161, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1510,1511,
igr2=1560,1561,
&end
#
# 62 GLY HA- 65 GLN HB2 4.5 (# 1162:20 Unique)
&rst
ixpk= 1162, nxpk= 20, iat= -1, 984, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 946, 947,
&end
#
# 65 GLN HG+ 65 GLN HB3 4.5 (# 1166:20 Unique)
&rst
ixpk= 1166, nxpk= 20, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 987, 988,
&end
#
# 0 AMB 20-2:1167 0 AMB 20-1:1167 5.5 (# 1167:20 Double)
&rst
ixpk= 1167, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1= 667, 668, 635, 636,
igr2= 375, 376, 375, 376,
&end
#
# 65 GLN HG- 65 GLN HB2 2.8 (# 1169:20 Unique)
&rst
ixpk= 1169, nxpk= 20, iat= -1, 984, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 987, 988,
&end
#
# 66 LYS HN 65 GLN HB2 3.5 (# 1170:20 Unique)
&rst
ixpk= 1170, nxpk= 20, iat= 997, 984, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1172 65 GLN HB2 4.5 (# 1172:20 Single)
&rst
ixpk= 1172, nxpk= 20, iat= -1, 984, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 999, 935,1038,1039,
&end
#
# 65 GLN HA 65 GLN HB3 2.8 (# 1173:20 Unique)
&rst
ixpk= 1173, nxpk= 20, iat= 982, 985, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 65 GLN HN 65 GLN HB2 2.8 (# 1175:20 Unique)
&rst
ixpk= 1175, nxpk= 20, iat= 980, 984, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 65 GLN HG- 65 GLN HB3 2.8 (# 1176:20 Unique)
&rst
ixpk= 1176, nxpk= 20, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 987, 988,
&end
#
# 65 GLN HA 65 GLN HB2 3.5 (# 1178:20 Unique)
&rst
ixpk= 1178, nxpk= 20, iat= 982, 984, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 65 GLN HG+ 65 GLN HB2 3.5 (# 1179:20 Unique)
&rst
ixpk= 1179, nxpk= 20, iat= -1, 984, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 987, 988,
&end
#
# 65 GLN HN 65 GLN HB3 3.5 (# 1180:20 Unique)
&rst
ixpk= 1180, nxpk= 20, iat= 980, 985, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 66 LYS HN 65 GLN HB3 4.5 (# 1181:20 Unique)
&rst
ixpk= 1181, nxpk= 20, iat= 997, 985, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 24 LEU HG 104 ILE HG1- 4.5 (# 1182:20 Unique)
&rst
ixpk= 1182, nxpk= 20, iat= 353, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1560,1561,
&end
#
# 62 GLY HA- 65 GLN HB3 4.5 (# 1183:20 Unique)
&rst
ixpk= 1183, nxpk= 20, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 946, 947,
&end
#
# 62 GLY HA+ 65 GLN HB3 5.5 (# 1184:20 Unique)
&rst
ixpk= 1184, nxpk= 20, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 946, 947,
&end
#
# 62 GLY HA+ 65 GLN HB2 5.5 (# 1185:20 Unique)
&rst
ixpk= 1185, nxpk= 20, iat= -1, 984, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 946, 947,
&end
#
# 0 AMB 20-2:1187 65 GLN HB3 5.5 (# 1187:20 Single)
&rst
ixpk= 1187, nxpk= 20, iat= -1, 985, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 999,1038,1039,
&end
#
# 108 LYS HB2 108 LYS HD+ 4.5 (# 1188:20 Unique)
&rst
ixpk= 1188, nxpk= 20, iat=1613, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1619,1620,
&end
#
# 108 LYS HE+ 108 LYS HD+ 4.5 (# 1191:20 Unique)
&rst
ixpk= 1191, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1622,1623,
igr2=1619,1620,
&end
#
# 0 AMB 20-2:1193 0 AMB 20-1:1193 5.5 (# 1193:20 Double)
&rst
ixpk= 1193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.64, r4=12.14,
igr1= 650, 651, 652, 654, 655, 656,1556,1557,1558, 168,
169, 170, 172, 173, 174,
igr2=1619,1620,1619,1620,1619,1620,
&end
#
# 0 AMB 20-2:1194 108 LYS HD- 3.5 (# 1194:20 Single)
&rst
ixpk= 1194, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 154, 155,1622,1623,
igr2=1619,1620,
&end
#
# 108 LYS HA 108 LYS HD+ 4.5 (# 1195:20 Unique)
&rst
ixpk= 1195, nxpk= 20, iat=1611, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1619,1620,
&end
#
# 108 LYS HE+ 108 LYS HD- 3.5 (# 1196:20 Unique)
&rst
ixpk= 1196, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1622,1623,
igr2=1619,1620,
&end
#
# 108 LYS HA 108 LYS HD- 4.5 (# 1197:20 Unique)
&rst
ixpk= 1197, nxpk= 20, iat=1611, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1619,1620,
&end
#
# 79 ILE HA 79 ILE HG1+ 5.5 (# 1200:20 Unique)
&rst
ixpk= 1200, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1177,1178,
&end
#
# 0 AMB 20-2:1202 79 ILE HG1- 3.5 (# 1202:20 Single)
&rst
ixpk= 1202, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93,
igr1=1357,1358,1359,1361,1362,1363,1171,
igr2=1177,1178,
&end
#
# 79 ILE QD1 79 ILE HG1+ 3.5 (# 1203:20 Unique)
&rst
ixpk= 1203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1180,1181,1182,
igr2=1177,1178,
&end
#
# 12 VAL HB 112 LYS HD+ 4.5 (# 1204:20 Unique)
&rst
ixpk= 1204, nxpk= 20, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1692,1693,
&end
#
# 79 ILE QD1 79 ILE HG1- 3.5 (# 1205:20 Unique)
&rst
ixpk= 1205, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1180,1181,1182,
igr2=1177,1178,
&end
#
# 90 VAL MGY 79 ILE HG1- 4.5 (# 1207:20 Unique)
&rst
ixpk= 1207, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1177,1178,
&end
#
# 0 AMB 20-2:1210 0 AMB 20-1:1210 3.5 (# 1210:20 Double)
&rst
ixpk= 1210, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.10, r4= 6.60,
igr1=1357,1358,1359,1361,1362,1363,1171,
igr2=1177,1178,1177,1178,
&end
#
# 49 TRP HE3 49 TRP HB- 5.5 (# 1211:20 Unique)
&rst
ixpk= 1211, nxpk= 20, iat= 753, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 738, 739,
&end
#
# 0 AMB 20-2:1212 0 AMB 20-1:1212 5.5 (# 1212:20 Double)
&rst
ixpk= 1212, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1353, 289,
igr2=1177,1178,1177,1178,
&end
#
# 79 ILE HA 79 ILE HG1+ 4.5 (# 1215:20 Unique)
&rst
ixpk= 1215, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1177,1178,
&end
#
# 0 AMB 20-2:1216 0 AMB 20-1:1216 4.5 (# 1216:20 Double)
&rst
ixpk= 1216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1684, 770,
igr2=1692,1693, 297, 298,
&end
#
# 49 TRP HD1 49 TRP HB- 4.5 (# 1217:20 Unique)
&rst
ixpk= 1217, nxpk= 20, iat= 742, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 738, 739,
&end
#
# 0 AMB 20-2:1218 0 AMB 20-1:1218 3.5 (# 1218:20 Double)
&rst
ixpk= 1218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1=1684, 770,
igr2=1692,1693, 297, 298,
&end
#
# 0 AMB 20-2:1219 112 LYS HD- 3.5 (# 1219:20 Single)
&rst
ixpk= 1219, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1689,1690, 168, 169, 170, 172, 173, 174,
igr2=1692,1693,
&end
#
# 90 VAL MGY 79 ILE HG1+ 3.5 (# 1220:20 Unique)
&rst
ixpk= 1220, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1177,1178,
&end
#
# 0 AMB 20-2:1223 0 AMB 20-1:1223 4.5 (# 1223:20 Double)
&rst
ixpk= 1223, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1695,1696, 300, 301,
igr2=1692,1693, 297, 298,
&end
#
# 0 AMB 20-2:1225 0 AMB 20-1:1225 2.8 (# 1225:20 Double)
&rst
ixpk= 1225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49,
igr1=1689,1690, 168, 169, 170, 172, 173, 174,
igr2=1692,1693,1692,1693,
&end
#
# 49 TRP HA 49 TRP HB+ 2.8 (# 1229:20 Unique)
&rst
ixpk= 1229, nxpk= 20, iat= 736, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 738, 739,
&end
#
# 49 TRP HD1 49 TRP HB+ 4.5 (# 1231:20 Unique)
&rst
ixpk= 1231, nxpk= 20, iat= 742, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 738, 739,
&end
#
# 79 ILE HA 79 ILE HG1- 5.5 (# 1232:20 Unique)
&rst
ixpk= 1232, nxpk= 20, iat=1169, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1177,1178,
&end
#
# 56 ILE HB 56 ILE HG1+ 5.5 (# 1233:20 Unique)
&rst
ixpk= 1233, nxpk= 20, iat= 847, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 853, 854,
&end
#
# 56 ILE HB 56 ILE HG1+ 7.0 (# 1234:20 Unique)
&rst
ixpk= 1234, nxpk= 20, iat= 847, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 853, 854,
&end
#
# 12 VAL MGY 112 LYS HD+ 4.5 (# 1236:20 Unique)
&rst
ixpk= 1236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1692,1693,
&end
#
# 49 TRP HA 49 TRP HB- 2.8 (# 1237:20 Unique)
&rst
ixpk= 1237, nxpk= 20, iat= 736, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 738, 739,
&end
#
# 49 TRP HE3 49 TRP HB- 7.0 (# 1238:20 Unique)
&rst
ixpk= 1238, nxpk= 20, iat= 753, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 738, 739,
&end
#
# 49 TRP HE3 49 TRP HB+ 4.5 (# 1241:20 Unique)
&rst
ixpk= 1241, nxpk= 20, iat= 753, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 738, 739,
&end
#
# 0 AMB 20-2:1242 0 AMB 20-1:1242 4.5 (# 1242:20 Double)
&rst
ixpk= 1242, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1695,1696, 300, 301,
igr2=1692,1693, 297, 298,
&end
#
# 0 AMB 20-2:1247 0 AMB 20-1:1247 3.5 (# 1247:20 Double)
&rst
ixpk= 1247, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1695,1696, 300, 301,
igr2=1692,1693, 297, 298,
&end
#
# 56 ILE HN 56 ILE HG1+ 4.5 (# 1254:20 Unique)
&rst
ixpk= 1254, nxpk= 20, iat= 843, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 853, 854,
&end
#
# 56 ILE HN 56 ILE HG1- 3.5 (# 1255:20 Unique)
&rst
ixpk= 1255, nxpk= 20, iat= 843, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 853, 854,
&end
#
# 56 ILE QD1 56 ILE HG1+ 3.5 (# 1256:20 Unique)
&rst
ixpk= 1256, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 856, 857, 858,
igr2= 853, 854,
&end
#
# 0 AMB 20-2:1258 0 AMB 20-1:1258 2.8 (# 1258:20 Double)
&rst
ixpk= 1258, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43,
igr1= 762, 763, 764, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
igr2= 853, 854, 853, 854, 853, 854,
&end
#
# 0 AMB 20-2:1262 56 ILE HG1- 2.8 (# 1262:20 Single)
&rst
ixpk= 1262, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1= 762, 763, 764, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
igr2= 853, 854,
&end
#
# 56 ILE HA 56 ILE HG1+ 4.5 (# 1263:20 Unique)
&rst
ixpk= 1263, nxpk= 20, iat= 845, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 853, 854,
&end
#
# 0 AMB 20-2:1266 0 AMB 20-1:1266 2.8 (# 1266:20 Double)
&rst
ixpk= 1266, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1= 908, 909,1695,1696, 300, 301,
igr2= 905, 906,1692,1693, 297, 298,
&end
#
# 49 TRP HH2 59 LYS HD+ 4.5 (# 1268:20 Unique)
&rst
ixpk= 1268, nxpk= 20, iat= 749, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 905, 906,
&end
#
# 59 LYS HA 59 LYS HD+ 4.5 (# 1269:20 Unique)
&rst
ixpk= 1269, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 905, 906,
&end
#
# 49 TRP HZ2 59 LYS HD+ 4.5 (# 1270:20 Unique)
&rst
ixpk= 1270, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 905, 906,
&end
#
# 59 LYS HB+ 59 LYS HD+ 2.8 (# 1272:20 Unique)
&rst
ixpk= 1272, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 899, 900,
igr2= 905, 906,
&end
#
# 59 LYS HG+ 59 LYS HD+ 2.8 (# 1274:20 Unique)
&rst
ixpk= 1274, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 902, 903,
igr2= 905, 906,
&end
#
# 0 AMB 20-2:1276 0 AMB 20-1:1276 3.5 (# 1276:20 Double)
&rst
ixpk= 1276, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1616,1617,1619,1620,1660,1661,
igr2=1598,1599,1598,1599,1598,1599,
&end
#
# 0 AMB 20-2:1277 0 AMB 20-1:1277 3.5 (# 1277:20 Double)
&rst
ixpk= 1277, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1=1654,1655,1660,1661,1613,1554,
igr2=1598,1599,1598,1599,1598,1599,1598,1599,
&end
#
# 0 AMB 20-2:1278 0 AMB 20-1:1278 3.5 (# 1278:20 Double)
&rst
ixpk= 1278, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 847,1791,
igr2= 853, 854,1660,1661,
&end
#
# 0 AMB 20-2:1279 0 AMB 20-1:1279 3.5 (# 1279:20 Double)
&rst
ixpk= 1279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
igr1= 845,1652, 787, 788,
igr2= 853, 854, 905, 906,1660,1661, 297, 298,
&end
#
# 66 LYS HA 66 LYS HD+ 4.5 (# 1280:20 Unique)
&rst
ixpk= 1280, nxpk= 20, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1007,1008,
&end
#
# 104 ILE QG2 107 GLU HB+ 4.5 (# 1283:20 Unique)
&rst
ixpk= 1283, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1556,1557,1558,
igr2=1598,1599,
&end
#
# 63 ASP HA 66 LYS HD+ 4.5 (# 1284:20 Unique)
&rst
ixpk= 1284, nxpk= 20, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1007,1008,
&end
#
# 104 ILE HA 107 GLU HB+ 3.5 (# 1286:20 Unique)
&rst
ixpk= 1286, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1598,1599,
&end
#
# 66 LYS HG- 66 LYS HD+ 2.8 (# 1287:20 Unique)
&rst
ixpk= 1287, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1004,1005,
igr2=1007,1008,
&end
#
# 107 GLU HN 107 GLU HB+ 2.8 (# 1288:20 Unique)
&rst
ixpk= 1288, nxpk= 20, iat=1594, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1598,1599,
&end
#
# 0 AMB 20-2:1289 0 AMB 20-1:1289 5.5 (# 1289:20 Double)
&rst
ixpk= 1289, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.25, r4=10.75,
igr1=1619,1620,1676,1677,1678,1560,1561,
igr2=1598,1599,1598,1599,1598,1599,
&end
#
# 107 GLU HG- 107 GLU HB+ 2.8 (# 1290:20 Unique)
&rst
ixpk= 1290, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1601,1602,
igr2=1598,1599,
&end
#
# 66 LYS HE+ 66 LYS HD+ 2.8 (# 1291:20 Unique)
&rst
ixpk= 1291, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1010,1011,
igr2=1007,1008,
&end
#
# 107 GLU HG+ 107 GLU HB+ 2.8 (# 1292:20 Unique)
&rst
ixpk= 1292, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1601,1602,
igr2=1598,1599,
&end
#
# 107 GLU HA 107 GLU HB+ 2.8 (# 1294:20 Unique)
&rst
ixpk= 1294, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1598,1599,
&end
#
# 66 LYS HB+ 66 LYS HD+ 2.8 (# 1295:20 Unique)
&rst
ixpk= 1295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1001,1002,
igr2=1007,1008,
&end
#
# 87 LYS HB+ 87 LYS HD+ 2.8 (# 1296:20 Unique)
&rst
ixpk= 1296, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1297,1298,
igr2=1303,1304,
&end
#
# 108 LYS HA 107 GLU HB+ 5.5 (# 1297:20 Unique)
&rst
ixpk= 1297, nxpk= 20, iat=1611, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1598,1599,
&end
#
# 0 AMB 20-2:1298 0 AMB 20-1:1298 5.5 (# 1298:20 Double)
&rst
ixpk= 1298, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.49, r4=10.99,
igr1=1586,1587,1588, 923, 924, 925, 927, 928, 929,1809,
1810,1811,
igr2=1660,1661, 905, 906,
&end
#
# 66 LYS HN 66 LYS HD+ 4.5 (# 1301:20 Unique)
&rst
ixpk= 1301, nxpk= 20, iat= 997, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1007,1008,
&end
#
# 110 LYS HE- 110 LYS HD- 4.5 (# 1302:20 Unique)
&rst
ixpk= 1302, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1663,1664,
igr2=1660,1661,
&end
#
# 110 LYS HG- 110 LYS HD+ 3.5 (# 1303:20 Unique)
&rst
ixpk= 1303, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1657,1658,
igr2=1660,1661,
&end
#
# 108 LYS HG+ 107 GLU HB+ 5.5 (# 1311:20 Unique)
&rst
ixpk= 1311, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1616,1617,
igr2=1598,1599,
&end
#
# 118 VAL MGY 110 LYS HD+ 4.5 (# 1313:20 Unique)
&rst
ixpk= 1313, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1793,1794,1795,1797,1798,1799,
igr2=1660,1661,
&end
#
# 110 LYS HN 110 LYS HD- 5.5 (# 1314:20 Unique)
&rst
ixpk= 1314, nxpk= 20, iat=1650, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1660,1661,
&end
#
# 110 LYS HA 110 LYS HD+ 5.5 (# 1315:20 Unique)
&rst
ixpk= 1315, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1660,1661,
&end
#
# 110 LYS HE+ 110 LYS HD- 3.5 (# 1317:20 Unique)
&rst
ixpk= 1317, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1663,1664,
igr2=1660,1661,
&end
#
# 110 LYS HE- 110 LYS HD+ 4.5 (# 1318:20 Unique)
&rst
ixpk= 1318, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1663,1664,
igr2=1660,1661,
&end
#
# 87 LYS HG- 87 LYS HD+ 2.8 (# 1319:20 Unique)
&rst
ixpk= 1319, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1300,1301,
igr2=1303,1304,
&end
#
# 87 LYS HG+ 87 LYS HD+ 2.8 (# 1321:20 Unique)
&rst
ixpk= 1321, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1300,1301,
igr2=1303,1304,
&end
#
# 87 LYS HG+ 87 LYS HD- 2.8 (# 1325:20 Unique)
&rst
ixpk= 1325, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1300,1301,
igr2=1303,1304,
&end
#
# 87 LYS HE+ 87 LYS HD+ 3.5 (# 1326:20 Unique)
&rst
ixpk= 1326, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1306,1307,
igr2=1303,1304,
&end
#
# 87 LYS HE+ 87 LYS HD- 2.8 (# 1327:20 Unique)
&rst
ixpk= 1327, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1306,1307,
igr2=1303,1304,
&end
#
# 87 LYS HG- 87 LYS HD- 3.5 (# 1328:20 Unique)
&rst
ixpk= 1328, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1300,1301,
igr2=1303,1304,
&end
#
# 4 ALA MB 67 GLN HB3 4.5 (# 1330:20 Unique)
&rst
ixpk= 1330, nxpk= 20, iat= -1,1024, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 51, 52, 53,
&end
#
# 54 ALA HN 53 HIS HB+ 5.5 (# 1331:20 Unique)
&rst
ixpk= 1331, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 808, 809,
&end
#
# 97 TYR HD 53 HIS HB- 5.5 (# 1332:20 Unique)
&rst
ixpk= 1332, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1462,1471,
igr2= 808, 809,
&end
#
# 67 GLN HN 67 GLN HB3 4.5 (# 1333:20 Unique)
&rst
ixpk= 1333, nxpk= 20, iat=1019,1024, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 64 MET HA 67 GLN HB2 4.5 (# 1336:20 Unique)
&rst
ixpk= 1336, nxpk= 20, iat= 965,1023, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 67 GLN HA 67 GLN HB2 3.5 (# 1337:20 Unique)
&rst
ixpk= 1337, nxpk= 20, iat=1021,1023, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 67 GLN HA 67 GLN HB3 2.8 (# 1338:20 Unique)
&rst
ixpk= 1338, nxpk= 20, iat=1021,1024, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 67 GLN HN 67 GLN HB2 3.5 (# 1339:20 Unique)
&rst
ixpk= 1339, nxpk= 20, iat=1019,1023, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 68 GLY HN 67 GLN HB2 5.5 (# 1340:20 Unique)
&rst
ixpk= 1340, nxpk= 20, iat=1036,1023, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 53 HIS HA 53 HIS HB- 3.5 (# 1342:20 Unique)
&rst
ixpk= 1342, nxpk= 20, iat= 806, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 808, 809,
&end
#
# 0 AMB 20-2:1344 0 AMB 20-1:1344 3.5 (# 1344:20 Double)
&rst
ixpk= 1344, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
igr2= 808, 809, 808, 809,
&end
#
# 97 TYR HE 53 HIS HB+ 5.5 (# 1345:20 Unique)
&rst
ixpk= 1345, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1464,1469,
igr2= 808, 809,
&end
#
# 53 HIS HA 53 HIS HB+ 5.5 (# 1346:20 Unique)
&rst
ixpk= 1346, nxpk= 20, iat= 806, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 808, 809,
&end
#
# 97 TYR HE 53 HIS HB- 5.5 (# 1352:20 Unique)
&rst
ixpk= 1352, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1464,1469,
igr2= 808, 809,
&end
#
# 0 AMB 20-2:1353 53 HIS HB- 3.5 (# 1353:20 Single)
&rst
ixpk= 1353, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
igr2= 808, 809,
&end
#
# 54 ALA HN 53 HIS HB- 5.5 (# 1357:20 Unique)
&rst
ixpk= 1357, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 808, 809,
&end
#
# 97 TYR HD 53 HIS HB- 5.5 (# 1358:20 Unique)
&rst
ixpk= 1358, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1462,1471,
igr2= 808, 809,
&end
#
# 64 MET HA 67 GLN HB3 5.5 (# 1359:20 Unique)
&rst
ixpk= 1359, nxpk= 20, iat= 965,1024, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 97 TYR HD 53 HIS HB+ 4.5 (# 1360:20 Unique)
&rst
ixpk= 1360, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1462,1471,
igr2= 808, 809,
&end
#
# 53 HIS HA 53 HIS HB+ 4.5 (# 1361:20 Unique)
&rst
ixpk= 1361, nxpk= 20, iat= 806, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 808, 809,
&end
#
# 42 GLU HG+ 42 GLU HB- 3.5 (# 1364:20 Unique)
&rst
ixpk= 1364, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 617, 618,
igr2= 614, 615,
&end
#
# 42 GLU HA 42 GLU HB- 3.5 (# 1366:20 Unique)
&rst
ixpk= 1366, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 614, 615,
&end
#
# 43 ILE HN 41 LYS HD- 5.5 (# 1367:20 Unique)
&rst
ixpk= 1367, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 598, 599,
&end
#
# 9 ILE QD1 41 LYS HD- 2.8 (# 1368:20 Unique)
&rst
ixpk= 1368, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 130, 131, 132,
igr2= 598, 599,
&end
#
# 43 ILE HN 42 GLU HB- 5.5 (# 1369:20 Unique)
&rst
ixpk= 1369, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 614, 615,
&end
#
# 41 LYS HE- 41 LYS HD+ 4.5 (# 1370:20 Unique)
&rst
ixpk= 1370, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 601, 602,
igr2= 598, 599,
&end
#
# 41 LYS HE+ 41 LYS HD+ 4.5 (# 1371:20 Unique)
&rst
ixpk= 1371, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 601, 602,
igr2= 598, 599,
&end
#
# 43 ILE HN 42 GLU HB+ 5.5 (# 1372:20 Unique)
&rst
ixpk= 1372, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 614, 615,
&end
#
# 108 LYS HE+ 42 GLU HB- 5.5 (# 1373:20 Unique)
&rst
ixpk= 1373, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1622,1623,
igr2= 614, 615,
&end
#
# 108 LYS HE+ 42 GLU HB+ 5.5 (# 1374:20 Unique)
&rst
ixpk= 1374, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1622,1623,
igr2= 614, 615,
&end
#
# 24 LEU MDY 42 GLU HB+ 4.5 (# 1375:20 Unique)
&rst
ixpk= 1375, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 355, 356, 357, 359, 360, 361,
igr2= 614, 615,
&end
#
# 42 GLU HN 42 GLU HB+ 3.5 (# 1376:20 Unique)
&rst
ixpk= 1376, nxpk= 20, iat= 610, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 614, 615,
&end
#
# 43 ILE HN 42 GLU HB+ 5.5 (# 1377:20 Unique)
&rst
ixpk= 1377, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 614, 615,
&end
#
# 41 LYS HE- 41 LYS HD- 4.5 (# 1378:20 Unique)
&rst
ixpk= 1378, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 601, 602,
igr2= 598, 599,
&end
#
# 42 GLU HA 42 GLU HB+ 4.5 (# 1379:20 Unique)
&rst
ixpk= 1379, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 614, 615,
&end
#
# 0 AMB 20-2:1381 0 AMB 20-1:1381 3.5 (# 1381:20 Double)
&rst
ixpk= 1381, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 355, 356, 357, 359, 360, 361,1556,1557,1558,
igr2= 614, 615, 614, 615,
&end
#
# 42 GLU HN 42 GLU HB- 4.5 (# 1382:20 Unique)
&rst
ixpk= 1382, nxpk= 20, iat= 610, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 614, 615,
&end
#
# 0 AMB 20-2:1383 0 AMB 20-1:1383 3.5 (# 1383:20 Double)
&rst
ixpk= 1383, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
igr1= 595, 596, 414, 415, 416, 418, 419, 420,
igr2= 598, 599, 598, 599,
&end
#
# 41 LYS HG+ 41 LYS HD- 4.5 (# 1384:20 Unique)
&rst
ixpk= 1384, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 595, 596,
igr2= 598, 599,
&end
#
# 41 LYS HE+ 41 LYS HD- 4.5 (# 1385:20 Unique)
&rst
ixpk= 1385, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 601, 602,
igr2= 598, 599,
&end
#
# 41 LYS HG+ 41 LYS HD+ 4.5 (# 1386:20 Unique)
&rst
ixpk= 1386, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 595, 596,
igr2= 598, 599,
&end
#
# 0 AMB 20-2:1389 69 CYS HB2 4.5 (# 1389:20 Single)
&rst
ixpk= 1389, nxpk= 20, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 965, 982,
&end
#
# 64 MET HB2 69 CYS HB2 4.5 (# 1390:20 Unique)
&rst
ixpk= 1390, nxpk= 20, iat= 967,1047, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 41 LYS HA 41 LYS HD- 5.5 (# 1392:20 Unique)
&rst
ixpk= 1392, nxpk= 20, iat= 590, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 598, 599,
&end
#
# 0 AMB 20-2:1393 117 GLU HB- 4.5 (# 1393:20 Single)
&rst
ixpk= 1393, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1303,1304,1303,1304,
igr2=1776,1777,
&end
#
# 27 VAL MGY 69 CYS HB3 2.8 (# 1395:20 Unique)
&rst
ixpk= 1395, nxpk= 20, iat= -1,1048, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 27 VAL MGY 69 CYS HB2 3.5 (# 1396:20 Unique)
&rst
ixpk= 1396, nxpk= 20, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 64 MET HB2 69 CYS HB3 4.5 (# 1397:20 Unique)
&rst
ixpk= 1397, nxpk= 20, iat= 967,1048, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 64 MET HB3 69 CYS HB2 3.5 (# 1399:20 Unique)
&rst
ixpk= 1399, nxpk= 20, iat= 968,1047, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 70 ASP HN 69 CYS HB3 4.5 (# 1400:20 Unique)
&rst
ixpk= 1400, nxpk= 20, iat=1054,1048, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 69 CYS HA 69 CYS HB3 2.8 (# 1406:20 Unique)
&rst
ixpk= 1406, nxpk= 20, iat=1045,1048, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 69 CYS HA 69 CYS HB2 3.5 (# 1407:20 Unique)
&rst
ixpk= 1407, nxpk= 20, iat=1045,1047, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1410 69 CYS HB2 5.5 (# 1410:20 Single)
&rst
ixpk= 1410, nxpk= 20, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1054, 452,
&end
#
# 64 MET HB3 69 CYS HB3 3.5 (# 1411:20 Unique)
&rst
ixpk= 1411, nxpk= 20, iat= 968,1048, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 69 CYS HN 69 CYS HB2 3.5 (# 1412:20 Unique)
&rst
ixpk= 1412, nxpk= 20, iat=1043,1047, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 69 CYS HN 69 CYS HB3 4.5 (# 1414:20 Unique)
&rst
ixpk= 1414, nxpk= 20, iat=1043,1048, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:1421 0 AMB 20-1:1421 3.5 (# 1421:20 Double)
&rst
ixpk= 1421, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654,
655, 656,
igr2=1641,1642,1641,1642,
&end
#
# 51 GLU HN 51 GLU HB+ 3.5 (# 1427:20 Unique)
&rst
ixpk= 1427, nxpk= 20, iat= 768, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 772, 773,
&end
#
# 51 GLU HA 51 GLU HB+ 3.5 (# 1428:20 Unique)
&rst
ixpk= 1428, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 772, 773,
&end
#
# 52 TYR HD 51 GLU HB+ 4.5 (# 1429:20 Unique)
&rst
ixpk= 1429, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 791, 800,
igr2= 772, 773,
&end
#
# 109 ILE HA 109 ILE HG1+ 5.5 (# 1434:20 Unique)
&rst
ixpk= 1434, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1641,1642,
&end
#
# 109 ILE QD1 109 ILE HG1- 3.5 (# 1435:20 Unique)
&rst
ixpk= 1435, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1644,1645,1646,
igr2=1641,1642,
&end
#
# 52 TYR HE 51 GLU HB+ 5.5 (# 1436:20 Unique)
&rst
ixpk= 1436, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 793, 798,
igr2= 772, 773,
&end
#
# 87 LYS HB+ 117 GLU HB+ 4.5 (# 1437:20 Unique)
&rst
ixpk= 1437, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1297,1298,
igr2=1776,1777,
&end
#
# 117 GLU HG- 117 GLU HB- 2.8 (# 1444:20 Unique)
&rst
ixpk= 1444, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1779,1780,
igr2=1776,1777,
&end
#
# 51 GLU HA 51 GLU HB- 2.8 (# 1445:20 Unique)
&rst
ixpk= 1445, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 772, 773,
&end
#
# 0 AMB 20-2:1446 0 AMB 20-1:1446 5.5 (# 1446:20 Double)
&rst
ixpk= 1446, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 760, 736,
igr2= 772, 773, 772, 773,
&end
#
# 117 GLU HA 117 GLU HB+ 3.5 (# 1447:20 Unique)
&rst
ixpk= 1447, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1776,1777,
&end
#
# 117 GLU HA 117 GLU HB- 3.5 (# 1448:20 Unique)
&rst
ixpk= 1448, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1776,1777,
&end
#
# 52 TYR HE 51 GLU HB- 5.5 (# 1449:20 Unique)
&rst
ixpk= 1449, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 793, 798,
igr2= 772, 773,
&end
#
# 52 TYR HD 51 GLU HB- 4.5 (# 1450:20 Unique)
&rst
ixpk= 1450, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 791, 800,
igr2= 772, 773,
&end
#
# 52 TYR HN 51 GLU HB- 3.5 (# 1451:20 Unique)
&rst
ixpk= 1451, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 772, 773,
&end
#
# 118 VAL HN 117 GLU HB- 4.5 (# 1453:20 Unique)
&rst
ixpk= 1453, nxpk= 20, iat=1787, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1776,1777,
&end
#
# 51 GLU HN 51 GLU HB- 3.5 (# 1454:20 Unique)
&rst
ixpk= 1454, nxpk= 20, iat= 768, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 772, 773,
&end
#
# 87 LYS HG- 117 GLU HB- 4.5 (# 1455:20 Unique)
&rst
ixpk= 1455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1300,1301,
igr2=1776,1777,
&end
#
# 87 LYS HG+ 117 GLU HB+ 5.5 (# 1456:20 Unique)
&rst
ixpk= 1456, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1300,1301,
igr2=1776,1777,
&end
#
# 0 AMB 20-2:1457 0 AMB 20-1:1457 5.5 (# 1457:20 Double)
&rst
ixpk= 1457, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1=1303,1304,1303,1304,
igr2=1776,1777,1776,1777,
&end
#
# 0 AMB 20-2:1459 109 ILE HG1- 3.5 (# 1459:20 Single)
&rst
ixpk= 1459, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654,
655, 656,
igr2=1641,1642,
&end
#
# 109 ILE HN 109 ILE HG1+ 4.5 (# 1460:20 Unique)
&rst
ixpk= 1460, nxpk= 20, iat=1631, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1641,1642,
&end
#
# 0 AMB 20-2:1461 109 ILE HG1- 4.5 (# 1461:20 Single)
&rst
ixpk= 1461, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1633,1574,
igr2=1641,1642,
&end
#
# 117 GLU HG+ 117 GLU HB- 3.5 (# 1462:20 Unique)
&rst
ixpk= 1462, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1779,1780,
igr2=1776,1777,
&end
#
# 109 ILE QD1 109 ILE HG1+ 3.5 (# 1463:20 Unique)
&rst
ixpk= 1463, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1644,1645,1646,
igr2=1641,1642,
&end
#
# 12 VAL MGY 109 ILE HG1- 4.5 (# 1464:20 Unique)
&rst
ixpk= 1464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1641,1642,
&end
#
# 0 AMB 20-2:1465 109 ILE HG1- 4.5 (# 1465:20 Single)
&rst
ixpk= 1465, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1635,1614,
igr2=1641,1642,
&end
#
# 109 ILE HA 109 ILE HG1+ 5.5 (# 1466:20 Unique)
&rst
ixpk= 1466, nxpk= 20, iat=1633, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1641,1642,
&end
#
# 109 ILE HN 109 ILE HG1- 5.5 (# 1468:20 Unique)
&rst
ixpk= 1468, nxpk= 20, iat=1631, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1641,1642,
&end
#
# 87 LYS HG- 117 GLU HB+ 4.5 (# 1470:20 Unique)
&rst
ixpk= 1470, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1300,1301,
igr2=1776,1777,
&end
#
# 118 VAL HN 117 GLU HB+ 5.5 (# 1472:20 Unique)
&rst
ixpk= 1472, nxpk= 20, iat=1787, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1776,1777,
&end
#
# 52 TYR HN 51 GLU HB+ 3.5 (# 1475:20 Unique)
&rst
ixpk= 1475, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 772, 773,
&end
#
# 0 AMB 20-2:1476 51 GLU HB- 4.5 (# 1476:20 Single)
&rst
ixpk= 1476, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 760, 736,
igr2= 772, 773,
&end
#
# 0 AMB 20-2:1481 0 AMB 20-1:1481 5.5 (# 1481:20 Double)
&rst
ixpk= 1481, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 760, 736,
igr2= 772, 773, 772, 773,
&end
#
# 102 HIS HA 102 HIS HB3 3.5 (# 1489:20 Unique)
&rst
ixpk= 1489, nxpk= 20, iat=1525,1528, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1492 102 HIS HB2 5.5 (# 1492:20 Single)
&rst
ixpk= 1492, nxpk= 20, iat= -1,1527, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1821,1822,1821,1822,
&end
#
# 0 AMB 20-2:1493 102 HIS HB3 5.5 (# 1493:20 Single)
&rst
ixpk= 1493, nxpk= 20, iat= -1,1528, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1834,1832,1496,1594,
&end
#
# 0 AMB 20-2:1494 102 HIS HB2 5.5 (# 1494:20 Single)
&rst
ixpk= 1494, nxpk= 20, iat= -1,1527, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1834,1832,
&end
#
# 90 VAL MGX 102 HIS HB3 3.5 (# 1498:20 Unique)
&rst
ixpk= 1498, nxpk= 20, iat= -1,1528, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 90 VAL MGX 102 HIS HB2 5.5 (# 1499:20 Unique)
&rst
ixpk= 1499, nxpk= 20, iat= -1,1527, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 102 HIS HA 102 HIS HB2 3.5 (# 1500:20 Unique)
&rst
ixpk= 1500, nxpk= 20, iat=1525,1527, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 102 HIS HN 102 HIS HB2 4.5 (# 1501:20 Unique)
&rst
ixpk= 1501, nxpk= 20, iat=1523,1527, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 102 HIS HN 102 HIS HB3 4.5 (# 1504:20 Unique)
&rst
ixpk= 1504, nxpk= 20, iat=1523,1528, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 93 TYR HB+ 99 PRO HB+ 4.5 (# 1505:20 Unique)
&rst
ixpk= 1505, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1399,1400,
igr2=1489,1490,
&end
#
# 0 AMB 20-2:1506 102 HIS HB2 4.5 (# 1506:20 Single)
&rst
ixpk= 1506, nxpk= 20, iat= -1,1527, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1821,1822,1821,1822,
&end
#
# 90 VAL HB 102 HIS HB3 5.5 (# 1507:20 Unique)
&rst
ixpk= 1507, nxpk= 20, iat=1355,1528, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:1510 102 HIS HB2 5.5 (# 1510:20 Single)
&rst
ixpk= 1510, nxpk= 20, iat= -1,1527, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1834,1832,
&end
#
# 99 PRO HA 99 PRO HB+ 4.5 (# 1519:20 Unique)
&rst
ixpk= 1519, nxpk= 20, iat=1492, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1489,1490,
&end
#
# 100 ALA HN 99 PRO HB- 5.5 (# 1520:20 Unique)
&rst
ixpk= 1520, nxpk= 20, iat=1496, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1489,1490,
&end
#
# 99 PRO HA 99 PRO HB- 4.5 (# 1523:20 Unique)
&rst
ixpk= 1523, nxpk= 20, iat=1492, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1489,1490,
&end
#
# 108 LYS HA 108 LYS HB2 4.5 (# 1524:20 Unique)
&rst
ixpk= 1524, nxpk= 20, iat=1611,1613, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 108 LYS HG+ 108 LYS HB3 5.5 (# 1525:20 Unique)
&rst
ixpk= 1525, nxpk= 20, iat= -1,1614, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1616,1617,
&end
#
# 108 LYS HD- 108 LYS HB2 4.5 (# 1526:20 Unique)
&rst
ixpk= 1526, nxpk= 20, iat= -1,1613, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1619,1620,
&end
#
# 108 LYS HG+ 108 LYS HB2 3.5 (# 1527:20 Unique)
&rst
ixpk= 1527, nxpk= 20, iat= -1,1613, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1616,1617,
&end
#
# 108 LYS HD- 108 LYS HB3 4.5 (# 1528:20 Unique)
&rst
ixpk= 1528, nxpk= 20, iat= -1,1614, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1619,1620,
&end
#
# 108 LYS HG+ 108 LYS HB3 3.5 (# 1533:20 Unique)
&rst
ixpk= 1533, nxpk= 20, iat= -1,1614, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1616,1617,
&end
#
# 44 VAL MGY 108 LYS HB3 5.5 (# 1535:20 Unique)
&rst
ixpk= 1535, nxpk= 20, iat= -1,1614, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 108 LYS HN 108 LYS HB3 5.5 (# 1536:20 Unique)
&rst
ixpk= 1536, nxpk= 20, iat=1609,1614, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 81 HIS HA 81 HIS HB- 5.5 (# 1539:20 Unique)
&rst
ixpk= 1539, nxpk= 20, iat=1199, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1201,1202,
&end
#
# 108 LYS HA 108 LYS HB3 3.5 (# 1540:20 Unique)
&rst
ixpk= 1540, nxpk= 20, iat=1611,1614, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 108 LYS HN 108 LYS HB2 3.5 (# 1541:20 Unique)
&rst
ixpk= 1541, nxpk= 20, iat=1609,1613, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1542 108 LYS HB3 3.5 (# 1542:20 Single)
&rst
ixpk= 1542, nxpk= 20, iat= -1,1614, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654,
655, 656,
&end
#
# 108 LYS HN 108 LYS HB3 4.5 (# 1551:20 Unique)
&rst
ixpk= 1551, nxpk= 20, iat=1609,1614, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:1557 0 AMB 20-1:1557 3.5 (# 1557:20 Double)
&rst
ixpk= 1557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1112,1113,1114,1116,1117,1118, 650, 651, 652, 654,
655, 656, 168, 169, 170, 172, 173, 174,
igr2= 388,1613,
&end
#
# 108 LYS HA 108 LYS HB2 4.5 (# 1559:20 Unique)
&rst
ixpk= 1559, nxpk= 20, iat=1611,1613, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 10 PRO HD+ 10 PRO HB- 5.5 (# 1561:20 Unique)
&rst
ixpk= 1561, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 137, 138,
igr2= 143, 144,
&end
#
# 81 HIS HA 81 HIS HB+ 4.5 (# 1562:20 Unique)
&rst
ixpk= 1562, nxpk= 20, iat=1199, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1201,1202,
&end
#
# 0 AMB 20-2:1565 0 AMB 20-1:1565 3.5 (# 1565:20 Double)
&rst
ixpk= 1565, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
igr1=1112,1113,1114,1116,1117,1118, 123, 124, 125,
igr2= 389, 143, 144,
&end
#
# 26 ARG HN 26 ARG HB3 4.5 (# 1566:20 Unique)
&rst
ixpk= 1566, nxpk= 20, iat= 384, 389, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 95 MET HG- 95 MET HB+ 4.5 (# 1568:20 Unique)
&rst
ixpk= 1568, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1434,1435,
igr2=1431,1432,
&end
#
# 26 ARG HN 26 ARG HB2 4.5 (# 1569:20 Unique)
&rst
ixpk= 1569, nxpk= 20, iat= 384, 388, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 95 MET HG+ 95 MET HB- 4.5 (# 1571:20 Unique)
&rst
ixpk= 1571, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1434,1435,
igr2=1431,1432,
&end
#
# 6 LEU MDX 39 GLU HB+ 3.5 (# 1575:20 Unique)
&rst
ixpk= 1575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 566, 567,
&end
#
# 95 MET HA 95 MET HB+ 5.5 (# 1580:20 Unique)
&rst
ixpk= 1580, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1431,1432,
&end
#
# 81 HIS HA 81 HIS HB- 5.5 (# 1581:20 Unique)
&rst
ixpk= 1581, nxpk= 20, iat=1199, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1201,1202,
&end
#
# 0 AMB 20-2:1582 0 AMB 20-1:1582 3.5 (# 1582:20 Double)
&rst
ixpk= 1582, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 569, 570, 569, 570,
igr2= 566, 567, 566, 567,
&end
#
# 26 ARG HA 26 ARG HB3 5.5 (# 1583:20 Unique)
&rst
ixpk= 1583, nxpk= 20, iat= 386, 389, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 74 LEU MDY 26 ARG HB3 4.5 (# 1585:20 Unique)
&rst
ixpk= 1585, nxpk= 20, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 39 GLU HB- 6 LEU MDX 7.0 (# 1587:20)
&rst
ixpk= 1587, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09,
igr1= 566, 567,
igr2= 78, 79, 80, 82, 83, 84,
&end
#
# 95 MET HG+ 95 MET HB+ 4.5 (# 1589:20 Unique)
&rst
ixpk= 1589, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1434,1435,
igr2=1431,1432,
&end
#
# 0 AMB 20-2:1590 0 AMB 20-1:1590 4.5 (# 1590:20 Double)
&rst
ixpk= 1590, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1429, 965,
igr2=1431,1432, 967,
&end
#
# 35 ALA MB 31 PRO HB- 4.5 (# 1593:20 Unique)
&rst
ixpk= 1593, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 522, 523, 524,
igr2= 469, 470,
&end
#
# 0 AMB 20-2:1595 0 AMB 20-1:1595 3.5 (# 1595:20 Double)
&rst
ixpk= 1595, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 463, 464, 529, 530,
igr2= 469, 470, 535, 536,
&end
#
# 0 AMB 20-2:1597 0 AMB 20-1:1597 4.5 (# 1597:20 Double)
&rst
ixpk= 1597, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 984, 985,
igr2=1001,1002,1001,1002,
&end
#
# 0 AMB 20-2:1598 0 AMB 20-1:1598 3.5 (# 1598:20 Double)
&rst
ixpk= 1598, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 577, 562, 476,
igr2= 566, 567, 480, 481,
&end
#
# 26 ARG HA 26 ARG HB2 4.5 (# 1599:20 Unique)
&rst
ixpk= 1599, nxpk= 20, iat= 386, 388, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 26 ARG HG+ 26 ARG HB3 5.5 (# 1600:20 Unique)
&rst
ixpk= 1600, nxpk= 20, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 35 ALA MB 31 PRO HB+ 4.5 (# 1602:20 Unique)
&rst
ixpk= 1602, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 522, 523, 524,
igr2= 469, 470,
&end
#
# 39 GLU HA 39 GLU HB+ 3.5 (# 1603:20 Unique)
&rst
ixpk= 1603, nxpk= 20, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 566, 567,
&end
#
# 0 AMB 20-2:1605 0 AMB 20-1:1605 4.5 (# 1605:20 Double)
&rst
ixpk= 1605, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1= 463, 464, 529, 530,
igr2= 469, 470, 535, 536,
&end
#
# 6 LEU MDY 39 GLU HB- 5.5 (# 1606:20 Unique)
&rst
ixpk= 1606, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 566, 567,
&end
#
# 0 AMB 20-2:1607 0 AMB 20-1:1607 3.5 (# 1607:20 Double)
&rst
ixpk= 1607, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 463, 464, 529, 530,
igr2= 469, 470, 535, 536,
&end
#
# 27 VAL MGY 64 MET HB3 5.5 (# 1609:20 Unique)
&rst
ixpk= 1609, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 32 ARG HB- 31 PRO HB+ 7.0 (# 1610:20 Unique)
&rst
ixpk= 1610, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 480, 481,
igr2= 469, 470,
&end
#
# 65 GLN HN 64 MET HB3 5.5 (# 1611:20 Unique)
&rst
ixpk= 1611, nxpk= 20, iat= 980, 968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 32 ARG HD+ 32 ARG HB- 5.5 (# 1612:20 Unique)
&rst
ixpk= 1612, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 486, 487,
igr2= 480, 481,
&end
#
# 26 ARG HA 26 ARG HB3 5.5 (# 1614:20 Unique)
&rst
ixpk= 1614, nxpk= 20, iat= 386, 389, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:1616 0 AMB 20-1:1616 2.8 (# 1616:20 Double)
&rst
ixpk= 1616, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 538, 472,
igr2= 535, 536, 469, 470,
&end
#
# 26 ARG HG- 26 ARG HB3 4.5 (# 1619:20 Unique)
&rst
ixpk= 1619, nxpk= 20, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 391, 392,
&end
#
# 10 PRO HD- 10 PRO HB- 4.5 (# 1620:20 Unique)
&rst
ixpk= 1620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 137, 138,
igr2= 143, 144,
&end
#
# 0 AMB 20-2:1621 0 AMB 20-1:1621 2.8 (# 1621:20 Double)
&rst
ixpk= 1621, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1= 466, 467, 532, 533, 35,
igr2= 469, 470, 535, 536, 469, 470,
&end
#
# 10 PRO HD+ 10 PRO HB- 4.5 (# 1622:20 Unique)
&rst
ixpk= 1622, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 137, 138,
igr2= 143, 144,
&end
#
# 69 CYS HB2 64 MET HB2 4.5 (# 1624:20 Unique)
&rst
ixpk= 1624, nxpk= 20, iat=1047, 967, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 10 PRO HD+ 10 PRO HB+ 4.5 (# 1625:20 Unique)
&rst
ixpk= 1625, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 137, 138,
igr2= 143, 144,
&end
#
# 9 ILE HB 10 PRO HB- 5.5 (# 1626:20 Unique)
&rst
ixpk= 1626, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 143, 144,
&end
#
# 0 AMB 20-2:1627 0 AMB 20-1:1627 2.8 (# 1627:20 Double)
&rst
ixpk= 1627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 538, 472,
igr2= 535, 536, 469, 470,
&end
#
# 0 AMB 20-2:1628 0 AMB 20-1:1628 3.5 (# 1628:20 Double)
&rst
ixpk= 1628, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 564, 478,
igr2= 566, 567, 480, 481,
&end
#
# 37 ALA HN 0 AMB 20-1:1629 5.5 (# 1629:20 Single)
&rst
ixpk= 1629, nxpk= 20, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr2= 535, 536, 469, 470,
&end
#
# 40 SER HN 39 GLU HB+ 3.5 (# 1630:20 Unique)
&rst
ixpk= 1630, nxpk= 20, iat= 577, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 566, 567,
&end
#
# 25 ILE QD1 60 VAL HB 3.5 (# 1631:20 Unique)
&rst
ixpk= 1631, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 378, 379, 380,
&end
#
# 9 ILE HA 10 PRO HB- 5.5 (# 1633:20 Unique)
&rst
ixpk= 1633, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 143, 144,
&end
#
# 60 VAL MGX 60 VAL HB 2.8 (# 1634:20 Unique)
&rst
ixpk= 1634, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 20-2:1635 0 AMB 20-1:1635 4.5 (# 1635:20 Double)
&rst
ixpk= 1635, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1= 463, 464, 529, 530,
igr2= 469, 470, 535, 536,
&end
#
# 60 VAL MGY 60 VAL HB 2.8 (# 1637:20 Unique)
&rst
ixpk= 1637, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 69 CYS HB2 64 MET HB2 4.5 (# 1638:20 Unique)
&rst
ixpk= 1638, nxpk= 20, iat=1047, 967, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 60 VAL HN 60 VAL HB 3.5 (# 1639:20 Unique)
&rst
ixpk= 1639, nxpk= 20, iat= 917, 921, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HN 64 MET HB3 5.5 (# 1640:20 Unique)
&rst
ixpk= 1640, nxpk= 20, iat= 963, 968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:1642 60 VAL HB 3.5 (# 1642:20 Single)
&rst
ixpk= 1642, nxpk= 20, iat= -1, 921, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 919, 864,
&end
#
# 26 ARG HG+ 26 ARG HB3 5.5 (# 1643:20 Unique)
&rst
ixpk= 1643, nxpk= 20, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 64 MET HA 64 MET HB3 4.5 (# 1644:20 Unique)
&rst
ixpk= 1644, nxpk= 20, iat= 965, 968, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 10 PRO HA 10 PRO HB+ 3.5 (# 1645:20 Unique)
&rst
ixpk= 1645, nxpk= 20, iat= 146, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 143, 144,
&end
#
# 32 ARG HA 32 ARG HB- 5.5 (# 1646:20 Unique)
&rst
ixpk= 1646, nxpk= 20, iat= 478, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 480, 481,
&end
#
# 64 MET HN 64 MET HB3 5.5 (# 1647:20 Unique)
&rst
ixpk= 1647, nxpk= 20, iat= 963, 968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 10 PRO HA 10 PRO HB- 2.8 (# 1648:20 Unique)
&rst
ixpk= 1648, nxpk= 20, iat= 146, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 143, 144,
&end
#
# 0 AMB 20-2:1652 64 MET HB2 4.5 (# 1652:20 Single)
&rst
ixpk= 1652, nxpk= 20, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 970, 971, 987, 988,
&end
#
# 64 MET HN 64 MET HB2 4.5 (# 1653:20 Unique)
&rst
ixpk= 1653, nxpk= 20, iat= 963, 967, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 61 SER HN 60 VAL HB 3.5 (# 1654:20 Unique)
&rst
ixpk= 1654, nxpk= 20, iat= 933, 921, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 72 GLU HB+ 26 ARG HB3 2.8 (# 1655:20 Unique)
&rst
ixpk= 1655, nxpk= 20, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1081,1082,
&end
#
# 0 AMB 20-2:1656 64 MET HB2 4.5 (# 1656:20 Single)
&rst
ixpk= 1656, nxpk= 20, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 965, 982,
&end
#
# 69 CYS HB3 64 MET HB3 4.5 (# 1658:20 Unique)
&rst
ixpk= 1658, nxpk= 20, iat=1048, 968, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 61 SER HA 64 MET HB2 5.5 (# 1660:20 Unique)
&rst
ixpk= 1660, nxpk= 20, iat= 935, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 42 GLU HG+ 26 ARG HB3 5.5 (# 1661:20 Unique)
&rst
ixpk= 1661, nxpk= 20, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 617, 618,
&end
#
# 64 MET HG- 64 MET HB3 3.5 (# 1662:20 Unique)
&rst
ixpk= 1662, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 970, 971,
&end
#
# 64 MET HG+ 64 MET HB3 4.5 (# 1665:20 Unique)
&rst
ixpk= 1665, nxpk= 20, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 970, 971,
&end
#
# 69 CYS HB2 64 MET HB3 4.5 (# 1667:20 Unique)
&rst
ixpk= 1667, nxpk= 20, iat=1047, 968, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 64 MET HN 64 MET HB2 4.5 (# 1668:20 Unique)
&rst
ixpk= 1668, nxpk= 20, iat= 963, 967, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 65 GLN HN 64 MET HB2 5.5 (# 1669:20 Unique)
&rst
ixpk= 1669, nxpk= 20, iat= 980, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:1670 0 AMB 20-1:1670 5.5 (# 1670:20 Double)
&rst
ixpk= 1670, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1010,1011,1663,1664,
igr2=1001,1002,1791,
&end
#
# 66 LYS HA 66 LYS HB+ 2.8 (# 1671:20 Unique)
&rst
ixpk= 1671, nxpk= 20, iat= 999, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1001,1002,
&end
#
# 61 SER HA 64 MET HB2 5.5 (# 1672:20 Unique)
&rst
ixpk= 1672, nxpk= 20, iat= 935, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 63 ASP HA 66 LYS HB+ 3.5 (# 1673:20 Unique)
&rst
ixpk= 1673, nxpk= 20, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1001,1002,
&end
#
# 67 GLN HN 66 LYS HB+ 3.5 (# 1674:20 Unique)
&rst
ixpk= 1674, nxpk= 20, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1001,1002,
&end
#
# 66 LYS HN 66 LYS HB+ 2.8 (# 1675:20 Unique)
&rst
ixpk= 1675, nxpk= 20, iat= 997, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1001,1002,
&end
#
# 0 AMB 20-2:1676 0 AMB 20-1:1676 2.8 (# 1676:20 Double)
&rst
ixpk= 1676, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1004,1005,1007,1008,
igr2=1001,1002,1001,1002,
&end
#
# 0 AMB 20-2:1677 0 AMB 20-1:1677 5.5 (# 1677:20 Double)
&rst
ixpk= 1677, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1010,1011,1663,1664,
igr2=1001,1002,1791,
&end
#
# 0 AMB 20-2:1678 0 AMB 20-1:1678 3.5 (# 1678:20 Double)
&rst
ixpk= 1678, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1660,1661,1657,1658,
igr2=1654,1655,1654,1655,
&end
#
# 0 AMB 20-2:1679 0 AMB 20-1:1679 2.8 (# 1679:20 Double)
&rst
ixpk= 1679, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1657,1658,1004,1005,
igr2=1791,1001,1002,
&end
#
# 0 AMB 20-2:1680 110 LYS HB- 5.5 (# 1680:20 Single)
&rst
ixpk= 1680, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1779,1780,1598,1599,
igr2=1654,1655,
&end
#
# 118 VAL HN 118 VAL HB 4.5 (# 1681:20 Unique)
&rst
ixpk= 1681, nxpk= 20, iat=1787,1791, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 65 GLN HG+ 71 CYS HB2 5.5 (# 1682:20 Unique)
&rst
ixpk= 1682, nxpk= 20, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 987, 988,
&end
#
# 118 VAL HA 118 VAL HB 4.5 (# 1685:20 Unique)
&rst
ixpk= 1685, nxpk= 20, iat=1789,1791, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:1686 118 VAL HB 2.8 (# 1686:20 Single)
&rst
ixpk= 1686, nxpk= 20, iat= -1,1791, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
&end
#
# 12 VAL MGY 112 LYS HB- 4.5 (# 1687:20 Unique)
&rst
ixpk= 1687, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1686,1687,
&end
#
# 118 VAL HN 118 VAL HB 4.5 (# 1689:20 Unique)
&rst
ixpk= 1689, nxpk= 20, iat=1787,1791, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:1690 110 LYS HB- 2.8 (# 1690:20 Single)
&rst
ixpk= 1690, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1=1660,1661,1657,1658,
igr2=1654,1655,
&end
#
# 111 ALA HN 110 LYS HB+ 4.5 (# 1691:20 Unique)
&rst
ixpk= 1691, nxpk= 20, iat=1672, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1654,1655,
&end
#
# 12 VAL MGY 112 LYS HB+ 5.5 (# 1692:20 Unique)
&rst
ixpk= 1692, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1686,1687,
&end
#
# 110 LYS HG- 110 LYS HB- 3.5 (# 1693:20 Unique)
&rst
ixpk= 1693, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1657,1658,
igr2=1654,1655,
&end
#
# 72 GLU HN 71 CYS HB3 4.5 (# 1697:20 Unique)
&rst
ixpk= 1697, nxpk= 20, iat=1077,1071, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HA 110 LYS HB- 3.5 (# 1698:20 Unique)
&rst
ixpk= 1698, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1654,1655,
&end
#
# 72 GLU HN 71 CYS HB2 4.5 (# 1699:20 Unique)
&rst
ixpk= 1699, nxpk= 20, iat=1077,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HN 110 LYS HB+ 3.5 (# 1700:20 Unique)
&rst
ixpk= 1700, nxpk= 20, iat=1650, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1654,1655,
&end
#
# 112 LYS HA 112 LYS HB+ 3.5 (# 1702:20 Unique)
&rst
ixpk= 1702, nxpk= 20, iat=1684, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1686,1687,
&end
#
# 112 LYS HA 112 LYS HB- 3.5 (# 1704:20 Unique)
&rst
ixpk= 1704, nxpk= 20, iat=1684, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1686,1687,
&end
#
# 61 SER HB+ 71 CYS HB2 5.5 (# 1705:20 Unique)
&rst
ixpk= 1705, nxpk= 20, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 937, 938,
&end
#
# 57 TYR HE 71 CYS HB2 4.5 (# 1706:20 Unique)
&rst
ixpk= 1706, nxpk= 20, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 872, 877,
&end
#
# 110 LYS HN 110 LYS HB- 3.5 (# 1707:20 Unique)
&rst
ixpk= 1707, nxpk= 20, iat=1650, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1654,1655,
&end
#
# 57 TYR HE 71 CYS HB3 4.5 (# 1708:20 Unique)
&rst
ixpk= 1708, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 872, 877,
&end
#
# 71 CYS HN 71 CYS HB3 4.5 (# 1709:20 Unique)
&rst
ixpk= 1709, nxpk= 20, iat=1066,1071, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 71 CYS HA 71 CYS HB3 3.5 (# 1710:20 Unique)
&rst
ixpk= 1710, nxpk= 20, iat=1068,1071, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 111 ALA HN 110 LYS HB- 4.5 (# 1711:20 Unique)
&rst
ixpk= 1711, nxpk= 20, iat=1672, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1654,1655,
&end
#
# 0 AMB 20-2:1714 71 CYS HB2 3.5 (# 1714:20 Single)
&rst
ixpk= 1714, nxpk= 20, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 371, 372, 373, 414, 415, 416, 418, 419, 420,
&end
#
# 107 GLU HA 110 LYS HB- 3.5 (# 1715:20 Unique)
&rst
ixpk= 1715, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1654,1655,
&end
#
# 71 CYS HA 71 CYS HB2 3.5 (# 1716:20 Unique)
&rst
ixpk= 1716, nxpk= 20, iat=1068,1070, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 25 ILE QG2 71 CYS HB3 2.8 (# 1717:20 Unique)
&rst
ixpk= 1717, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 371, 372, 373,
&end
#
# 61 SER HB+ 71 CYS HB3 5.5 (# 1719:20 Unique)
&rst
ixpk= 1719, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 937, 938,
&end
#
# 113 TYR HN 112 LYS HB+ 5.5 (# 1722:20 Unique)
&rst
ixpk= 1722, nxpk= 20, iat=1704, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1686,1687,
&end
#
# 71 CYS HN 71 CYS HB2 3.5 (# 1723:20 Unique)
&rst
ixpk= 1723, nxpk= 20, iat=1066,1070, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 112 LYS HN 112 LYS HB- 3.5 (# 1724:20 Unique)
&rst
ixpk= 1724, nxpk= 20, iat=1682, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1686,1687,
&end
#
# 61 SER HB- 71 CYS HB3 5.5 (# 1725:20 Unique)
&rst
ixpk= 1725, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 937, 938,
&end
#
# 118 VAL MGY 110 LYS HB- 4.5 (# 1726:20 Unique)
&rst
ixpk= 1726, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1793,1794,1795,1797,1798,1799,
igr2=1654,1655,
&end
#
# 112 LYS HN 112 LYS HB+ 3.5 (# 1727:20 Unique)
&rst
ixpk= 1727, nxpk= 20, iat=1682, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1686,1687,
&end
#
# 106 THR MG2 120 TRP HB+ 4.5 (# 1728:20 Unique)
&rst
ixpk= 1728, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1586,1587,1588,
igr2=1821,1822,
&end
#
# 112 LYS HG+ 112 LYS HB- 2.8 (# 1729:20 Unique)
&rst
ixpk= 1729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1689,1690,
igr2=1686,1687,
&end
#
# 64 MET HB2 71 CYS HB2 4.5 (# 1731:20 Unique)
&rst
ixpk= 1731, nxpk= 20, iat= 967,1070, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:1732 112 LYS HB- 4.5 (# 1732:20 Single)
&rst
ixpk= 1732, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 166,1641,1642,
igr2=1686,1687,
&end
#
# 112 LYS HG+ 112 LYS HB+ 2.8 (# 1733:20 Unique)
&rst
ixpk= 1733, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1689,1690,
igr2=1686,1687,
&end
#
# 61 SER HB- 71 CYS HB2 5.5 (# 1734:20 Unique)
&rst
ixpk= 1734, nxpk= 20, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 937, 938,
&end
#
# 90 VAL HB 120 TRP HB- 5.5 (# 1735:20 Unique)
&rst
ixpk= 1735, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1821,1822,
&end
#
# 112 LYS HD+ 112 LYS HB- 4.5 (# 1736:20 Unique)
&rst
ixpk= 1736, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1692,1693,
igr2=1686,1687,
&end
#
# 90 VAL MGX 120 TRP HB+ 5.5 (# 1738:20 Unique)
&rst
ixpk= 1738, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1821,1822,
&end
#
# 0 AMB 20-2:1740 0 AMB 20-1:1740 5.5 (# 1740:20 Double)
&rst
ixpk= 1740, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1584,1525,
igr2=1821,1822,1821,1822,
&end
#
# 0 AMB 20-2:1741 71 CYS HB3 4.5 (# 1741:20 Single)
&rst
ixpk= 1741, nxpk= 20, iat= -1,1071, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 967,1084,1085,
&end
#
# 120 TRP HD1 0 AMB 20-1:1742 4.5 (# 1742:20 Single)
&rst
ixpk= 1742, nxpk= 20, iat=1825, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr2=1821,1822,1821,1822,
&end
#
# 102 HIS HB2 120 TRP HB- 4.5 (# 1744:20 Unique)
&rst
ixpk= 1744, nxpk= 20, iat=1527, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1821,1822,
&end
#
# 0 AMB 20-2:1745 112 LYS HB- 5.5 (# 1745:20 Single)
&rst
ixpk= 1745, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 166,1641,1642,
igr2=1686,1687,
&end
#
# 0 AMB 20-2:1746 0 AMB 20-1:1746 5.5 (# 1746:20 Double)
&rst
ixpk= 1746, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1584,1525,
igr2=1821,1822,1821,1822,1821,1822,
&end
#
# 106 THR MG2 120 TRP HB- 4.5 (# 1747:20 Unique)
&rst
ixpk= 1747, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1586,1587,1588,
igr2=1821,1822,
&end
#
# 120 TRP HA 120 TRP HB- 3.5 (# 1748:20 Unique)
&rst
ixpk= 1748, nxpk= 20, iat=1819, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1821,1822,
&end
#
# 121 ALA HN 120 TRP HB- 5.5 (# 1749:20 Unique)
&rst
ixpk= 1749, nxpk= 20, iat=1841, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1821,1822,
&end
#
# 120 TRP HA 120 TRP HB+ 3.5 (# 1750:20 Unique)
&rst
ixpk= 1750, nxpk= 20, iat=1819, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1821,1822,
&end
#
# 90 VAL HN 120 TRP HB+ 5.5 (# 1751:20 Unique)
&rst
ixpk= 1751, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1821,1822,
&end
#
# 95 MET HB- 95 MET HG+ 4.5 (# 1753:20 Unique)
&rst
ixpk= 1753, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1431,1432,
igr2=1434,1435,
&end
#
# 0 AMB 20-2:1756 0 AMB 20-1:1756 4.5 (# 1756:20 Double)
&rst
ixpk= 1756, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1344,1834,1832,
igr2=1821,1822,1821,1822,1821,1822,
&end
#
# 90 VAL HB 0 AMB 20-1:1758 4.5 (# 1758:20 Single)
&rst
ixpk= 1758, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr2=1821,1822,1821,1822,
&end
#
# 90 VAL MGX 120 TRP HB+ 5.5 (# 1759:20 Unique)
&rst
ixpk= 1759, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1821,1822,
&end
#
# 102 HIS HB3 120 TRP HB- 3.5 (# 1760:20 Unique)
&rst
ixpk= 1760, nxpk= 20, iat=1528, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1821,1822,
&end
#
# 90 VAL MGY 120 TRP HB+ 5.5 (# 1761:20 Unique)
&rst
ixpk= 1761, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1357,1358,1359,1361,1362,1363,
igr2=1821,1822,
&end
#
# 121 ALA HN 120 TRP HB+ 4.5 (# 1762:20 Unique)
&rst
ixpk= 1762, nxpk= 20, iat=1841, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1821,1822,
&end
#
# 90 VAL HB 120 TRP HB+ 4.5 (# 1765:20 Unique)
&rst
ixpk= 1765, nxpk= 20, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1821,1822,
&end
#
# 60 VAL MGY 59 LYS HB+ 5.5 (# 1768:20 Unique)
&rst
ixpk= 1768, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 899, 900,
&end
#
# 106 THR MG2 0 AMB 20-1:1770 4.5 (# 1770:20 Single)
&rst
ixpk= 1770, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1586,1587,1588,
igr2=1821,1822,1821,1822,
&end
#
# 97 TYR HD 95 MET HG- 5.5 (# 1771:20 Unique)
&rst
ixpk= 1771, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1462,1471,
igr2=1434,1435,
&end
#
# 3 VAL HA 3 VAL HB 3.5 (# 1772:20 Unique)
&rst
ixpk= 1772, nxpk= 20, iat= 33, 35, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1773 0 AMB 20-1:1773 3.5 (# 1773:20 Double)
&rst
ixpk= 1773, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1527,1058,1059,
igr2=1821,1822, 429,
&end
#
# 49 TRP HZ2 59 LYS HB+ 5.5 (# 1775:20 Unique)
&rst
ixpk= 1775, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 899, 900,
&end
#
# 59 LYS HD+ 59 LYS HB+ 3.5 (# 1776:20 Unique)
&rst
ixpk= 1776, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 905, 906,
igr2= 899, 900,
&end
#
# 95 MET HB- 95 MET HG- 4.5 (# 1778:20 Unique)
&rst
ixpk= 1778, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1431,1432,
igr2=1434,1435,
&end
#
# 95 MET HB+ 95 MET HG- 3.5 (# 1781:20 Unique)
&rst
ixpk= 1781, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1431,1432,
igr2=1434,1435,
&end
#
# 0 AMB 20-2:1783 3 VAL HB 2.8 (# 1783:20 Single)
&rst
ixpk= 1783, nxpk= 20, iat= -1, 35, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41,
42, 43,
&end
#
# 95 MET HA 95 MET HG+ 4.5 (# 1784:20 Unique)
&rst
ixpk= 1784, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1434,1435,
&end
#
# 3 VAL HN 3 VAL HB 3.5 (# 1787:20 Unique)
&rst
ixpk= 1787, nxpk= 20, iat= 31, 35, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 70 ASP HB+ 28 HIS HB2 4.5 (# 1788:20 Unique)
&rst
ixpk= 1788, nxpk= 20, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1058,1059,
&end
#
# 0 AMB 20-2:1789 90 VAL HB 3.5 (# 1789:20 Single)
&rst
ixpk= 1789, nxpk= 20, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1821,1822,1821,1822,
&end
#
# 29 SER HN 28 HIS HB3 5.5 (# 1790:20 Unique)
&rst
ixpk= 1790, nxpk= 20, iat= 441, 429, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 95 MET HA 95 MET HG- 5.5 (# 1791:20 Unique)
&rst
ixpk= 1791, nxpk= 20, iat=1429, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1434,1435,
&end
#
# 0 AMB 20-2:1792 90 VAL HB 4.5 (# 1792:20 Single)
&rst
ixpk= 1792, nxpk= 20, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1821,1822,1821,1822,
&end
#
# 28 HIS HN 28 HIS HB3 4.5 (# 1793:20 Unique)
&rst
ixpk= 1793, nxpk= 20, iat= 424, 429, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 28 HIS HN 28 HIS HB2 4.5 (# 1794:20 Unique)
&rst
ixpk= 1794, nxpk= 20, iat= 424, 428, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 56 ILE HA 59 LYS HB+ 4.5 (# 1795:20 Unique)
&rst
ixpk= 1795, nxpk= 20, iat= 845, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 899, 900,
&end
#
# 95 MET HB+ 95 MET HG+ 3.5 (# 1796:20 Unique)
&rst
ixpk= 1796, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1431,1432,
igr2=1434,1435,
&end
#
# 4 ALA HN 3 VAL HB 4.5 (# 1799:20 Unique)
&rst
ixpk= 1799, nxpk= 20, iat= 47, 35, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL MGY 90 VAL HB 3.5 (# 1802:20 Unique)
&rst
ixpk= 1802, nxpk= 20, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 59 LYS HA 59 LYS HB+ 2.8 (# 1803:20 Unique)
&rst
ixpk= 1803, nxpk= 20, iat= 897, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 899, 900,
&end
#
# 59 LYS HN 59 LYS HB+ 2.8 (# 1805:20 Unique)
&rst
ixpk= 1805, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 899, 900,
&end
#
# 97 TYR HD 95 MET HG+ 5.5 (# 1806:20 Unique)
&rst
ixpk= 1806, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1462,1471,
igr2=1434,1435,
&end
#
# 1 MET HA 1 MET HB+ 4.5 (# 1807:20 Unique)
&rst
ixpk= 1807, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 8, 9,
&end
#
# 28 HIS HA 28 HIS HB2 3.5 (# 1808:20 Unique)
&rst
ixpk= 1808, nxpk= 20, iat= 426, 428, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 90 VAL MGX 90 VAL HB 3.5 (# 1809:20 Unique)
&rst
ixpk= 1809, nxpk= 20, iat= -1,1355, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 70 ASP HB- 28 HIS HB3 5.5 (# 1810:20 Unique)
&rst
ixpk= 1810, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1058,1059,
&end
#
# 59 LYS HG+ 59 LYS HB+ 2.8 (# 1811:20 Unique)
&rst
ixpk= 1811, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 902, 903,
igr2= 899, 900,
&end
#
# 0 AMB 20-2:1812 28 HIS HB3 5.5 (# 1812:20 Single)
&rst
ixpk= 1812, nxpk= 20, iat= -1, 429, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1054, 452,
&end
#
# 1 MET HA 1 MET HB- 4.5 (# 1813:20 Unique)
&rst
ixpk= 1813, nxpk= 20, iat= 6, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 8, 9,
&end
#
# 60 VAL HN 59 LYS HB+ 3.5 (# 1814:20 Unique)
&rst
ixpk= 1814, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 899, 900,
&end
#
# 64 MET HB2 64 MET HG+ 3.5 (# 1815:20 Unique)
&rst
ixpk= 1815, nxpk= 20, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 970, 971,
&end
#
# 0 AMB 20-2:1816 0 AMB 20-1:1816 5.5 (# 1816:20 Double)
&rst
ixpk= 1816, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1047,1026,1027,
igr2= 970, 971, 970, 971,
&end
#
# 0 AMB 20-2:1817 28 HIS HB2 5.5 (# 1817:20 Single)
&rst
ixpk= 1817, nxpk= 20, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1054, 452,
&end
#
# 60 VAL MGY 59 LYS HB+ 5.5 (# 1818:20 Unique)
&rst
ixpk= 1818, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 899, 900,
&end
#
# 64 MET HN 64 MET HG- 4.5 (# 1820:20 Unique)
&rst
ixpk= 1820, nxpk= 20, iat= 963, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 970, 971,
&end
#
# 28 HIS HA 28 HIS HB3 3.5 (# 1821:20 Unique)
&rst
ixpk= 1821, nxpk= 20, iat= 426, 429, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 89 HIS HA 90 VAL HB 5.5 (# 1822:20 Unique)
&rst
ixpk= 1822, nxpk= 20, iat=1336,1355, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 90 VAL HN 90 VAL HB 3.5 (# 1823:20 Unique)
&rst
ixpk= 1823, nxpk= 20, iat=1351,1355, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1824 0 AMB 20-1:1824 3.5 (# 1824:20 Double)
&rst
ixpk= 1824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929, 414, 415, 416, 418,
419, 420, 371, 372, 373,
igr2= 970, 971, 970, 971, 970, 971,
&end
#
# 70 ASP HB- 28 HIS HB2 5.5 (# 1825:20 Unique)
&rst
ixpk= 1825, nxpk= 20, iat= -1, 428, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1058,1059,
&end
#
# 64 MET HB3 64 MET HG+ 4.5 (# 1826:20 Unique)
&rst
ixpk= 1826, nxpk= 20, iat= 968, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 970, 971,
&end
#
# 64 MET HN 64 MET HG+ 3.5 (# 1827:20 Unique)
&rst
ixpk= 1827, nxpk= 20, iat= 963, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 970, 971,
&end
#
# 64 MET HB3 64 MET HG- 3.5 (# 1828:20 Unique)
&rst
ixpk= 1828, nxpk= 20, iat= 968, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 970, 971,
&end
#
# 120 TRP HA 90 VAL HB 5.5 (# 1829:20 Unique)
&rst
ixpk= 1829, nxpk= 20, iat=1819,1355, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:1831 64 MET HG- 3.5 (# 1831:20 Single)
&rst
ixpk= 1831, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 923, 924, 925, 927, 928, 929, 414, 415, 416, 418,
419, 420, 371, 372, 373,
igr2= 970, 971,
&end
#
# 0 AMB 20-2:1832 0 AMB 20-1:1832 5.5 (# 1832:20 Double)
&rst
ixpk= 1832, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49,
igr1= 923, 924, 925, 927, 928, 929, 849, 850, 851,
igr2= 899, 900, 899, 900,
&end
#
# 64 MET HB2 64 MET HG- 3.5 (# 1834:20 Unique)
&rst
ixpk= 1834, nxpk= 20, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 970, 971,
&end
#
# 0 AMB 20-2:1836 0 AMB 20-1:1836 5.5 (# 1836:20 Double)
&rst
ixpk= 1836, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.69, r4=11.19,
igr1= 130, 131, 132, 378, 379, 380, 631, 632, 633,
igr2= 970, 971, 970, 971, 970, 971,
&end
#
# 0 AMB 20-2:1837 0 AMB 20-1:1837 5.5 (# 1837:20 Double)
&rst
ixpk= 1837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49,
igr1= 923, 924, 925, 927, 928, 929, 849, 850, 851,
igr2= 899, 900, 899, 900,
&end
#
# 64 MET ME 64 MET HG+ 4.5 (# 1839:20 Unique)
&rst
ixpk= 1839, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 974, 975, 976,
igr2= 970, 971,
&end
#
# 64 MET HA 64 MET HG+ 4.5 (# 1840:20 Unique)
&rst
ixpk= 1840, nxpk= 20, iat= 965, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 970, 971,
&end
#
# 64 MET HA 64 MET HG- 5.5 (# 1841:20 Unique)
&rst
ixpk= 1841, nxpk= 20, iat= 965, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 970, 971,
&end
#
# 78 ARG HG+ 78 ARG HB- 5.5 (# 1850:20 Unique)
&rst
ixpk= 1850, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1150,1151,
igr2=1147,1148,
&end
#
# 0 AMB 20-2:1857 21 LYS HB3 5.5 (# 1857:20 Single)
&rst
ixpk= 1857, nxpk= 20, iat= -1, 292, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1= 856, 857, 858,1147,1148,
&end
#
# 104 ILE HN 101 GLN HG+ 5.5 (# 1858:20 Unique)
&rst
ixpk= 1858, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1513,1514,
&end
#
# 21 LYS HN 21 LYS HB2 5.5 (# 1860:20 Unique)
&rst
ixpk= 1860, nxpk= 20, iat= 287, 291, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:1861 21 LYS HB3 4.5 (# 1861:20 Single)
&rst
ixpk= 1861, nxpk= 20, iat= -1, 292, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1147,1148, 853, 854,
&end
#
# 19 VAL HN 19 VAL HB 3.5 (# 1863:20 Unique)
&rst
ixpk= 1863, nxpk= 20, iat= 251, 255, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1864 21 LYS HB3 5.5 (# 1864:20 Single)
&rst
ixpk= 1864, nxpk= 20, iat= -1, 292, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1= 856, 857, 858,1147,1148,
&end
#
# 20 PHE HN 19 VAL HB 5.5 (# 1865:20 Unique)
&rst
ixpk= 1865, nxpk= 20, iat= 267, 255, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 19 VAL HA 19 VAL HB 4.5 (# 1867:20 Unique)
&rst
ixpk= 1867, nxpk= 20, iat= 253, 255, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 19 VAL MG2 19 VAL HB 2.8 (# 1869:20 Unique)
&rst
ixpk= 1869, nxpk= 20, iat= -1, 255, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 261, 262, 263,
&end
#
# 78 ARG HB- 21 LYS HB3 4.5 (# 1871:20 Unique)
&rst
ixpk= 1871, nxpk= 20, iat= -1, 292, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1147,1148,
&end
#
# 0 AMB 20-2:1872 0 AMB 20-1:1872 2.8 (# 1872:20 Double)
&rst
ixpk= 1872, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35,
igr1= 257, 258, 259,1112,1113,1114,1116,1117,1118,
igr2= 255,1081,1082,
&end
#
# 101 GLN HE2- 101 GLN HG- 5.5 (# 1873:20 Unique)
&rst
ixpk= 1873, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1518,1519,
igr2=1513,1514,
&end
#
# 21 LYS HN 21 LYS HB2 5.5 (# 1879:20 Unique)
&rst
ixpk= 1879, nxpk= 20, iat= 287, 291, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 104 ILE HN 101 GLN HG- 5.5 (# 1880:20 Unique)
&rst
ixpk= 1880, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1513,1514,
&end
#
# 101 GLN HE2+ 101 GLN HG+ 5.5 (# 1882:20 Unique)
&rst
ixpk= 1882, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1518,1519,
igr2=1513,1514,
&end
#
# 104 ILE HN 101 GLN HG+ 5.5 (# 1883:20 Unique)
&rst
ixpk= 1883, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1513,1514,
&end
#
# 101 GLN HB- 101 GLN HG- 3.5 (# 1885:20 Unique)
&rst
ixpk= 1885, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1510,1511,
igr2=1513,1514,
&end
#
# 101 GLN HB+ 101 GLN HG- 2.8 (# 1886:20 Unique)
&rst
ixpk= 1886, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1510,1511,
igr2=1513,1514,
&end
#
# 0 AMB 20-2:1888 101 GLN HG- 5.5 (# 1888:20 Single)
&rst
ixpk= 1888, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1560,1561, 350, 351,
igr2=1513,1514,
&end
#
# 104 ILE HG1- 101 GLN HG- 4.5 (# 1889:20 Unique)
&rst
ixpk= 1889, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1560,1561,
igr2=1513,1514,
&end
#
# 101 GLN HA 101 GLN HG+ 3.5 (# 1890:20 Unique)
&rst
ixpk= 1890, nxpk= 20, iat=1508, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1513,1514,
&end
#
# 101 GLN HN 101 GLN HG- 4.5 (# 1891:20 Unique)
&rst
ixpk= 1891, nxpk= 20, iat=1506, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1513,1514,
&end
#
# 0 AMB 20-2:1893 101 GLN HG- 3.5 (# 1893:20 Single)
&rst
ixpk= 1893, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1563,1564,1565,1112,1113,1114,1116,1117,1118,
igr2=1513,1514,
&end
#
# 103 ALA MB 101 GLN HG+ 5.5 (# 1894:20 Unique)
&rst
ixpk= 1894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1544,1545,1546,
igr2=1513,1514,
&end
#
# 104 ILE HG1- 101 GLN HG+ 4.5 (# 1895:20 Unique)
&rst
ixpk= 1895, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1560,1561,
igr2=1513,1514,
&end
#
# 101 GLN HA 101 GLN HG- 3.5 (# 1896:20 Unique)
&rst
ixpk= 1896, nxpk= 20, iat=1508, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1513,1514,
&end
#
# 101 GLN HB+ 101 GLN HG+ 2.8 (# 1898:20 Unique)
&rst
ixpk= 1898, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1510,1511,
igr2=1513,1514,
&end
#
# 101 GLN HB- 101 GLN HG+ 2.8 (# 1900:20 Unique)
&rst
ixpk= 1900, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1510,1511,
igr2=1513,1514,
&end
#
# 103 ALA MB 101 GLN HG- 4.5 (# 1902:20 Unique)
&rst
ixpk= 1902, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1544,1545,1546,
igr2=1513,1514,
&end
#
# 101 GLN HN 101 GLN HG+ 3.5 (# 1903:20 Unique)
&rst
ixpk= 1903, nxpk= 20, iat=1506, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1513,1514,
&end
#
# 103 ALA MB 101 GLN HG+ 5.5 (# 1904:20 Unique)
&rst
ixpk= 1904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1544,1545,1546,
igr2=1513,1514,
&end
#
# 0 AMB 20-2:1905 0 AMB 20-1:1905 4.5 (# 1905:20 Double)
&rst
ixpk= 1905, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1=1563,1564,1565,1112,1113,1114,1116,1117,1118,
igr2=1513,1514,1513,1514,
&end
#
# 82 GLN HG+ 82 GLN HA 3.5 (# 1906:20)
&rst
ixpk= 1906, nxpk= 20, iat= -1,1216, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1221,1222,
&end
#
# 0 AMB 20-2:1907 0 AMB 20-1:1907 5.5 (# 1907:20 Double)
&rst
ixpk= 1907, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1=1560,1561, 350, 351,
igr2=1513,1514,1513,1514,
&end
#
# 26 ARG HB3 72 GLU HB+ 5.5 (# 1908:20 Unique)
&rst
ixpk= 1908, nxpk= 20, iat= 389, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1081,1082,
&end
#
# 74 LEU MDY 72 GLU HB+ 4.5 (# 1909:20 Unique)
&rst
ixpk= 1909, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1112,1113,1114,1116,1117,1118,
igr2=1081,1082,
&end
#
# 0 AMB 20-2:1912 0 AMB 20-1:1912 2.8 (# 1912:20 Double)
&rst
ixpk= 1912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1=1218,1219,1218,1219,1023,
igr2=1221,1222,1221,1222,1026,1027,
&end
#
# 0 AMB 20-2:1914 72 GLU HB- 2.8 (# 1914:20 Single)
&rst
ixpk= 1914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1=1084,1085,1084,1085,
igr2=1081,1082,
&end
#
# 72 GLU HA 72 GLU HB- 3.5 (# 1915:20 Unique)
&rst
ixpk= 1915, nxpk= 20, iat=1079, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1081,1082,
&end
#
# 72 GLU HN 72 GLU HB- 4.5 (# 1916:20 Unique)
&rst
ixpk= 1916, nxpk= 20, iat=1077, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1081,1082,
&end
#
# 26 ARG HN 72 GLU HB- 5.5 (# 1918:20 Unique)
&rst
ixpk= 1918, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1081,1082,
&end
#
# 0 AMB 20-2:1920 0 AMB 20-1:1920 2.8 (# 1920:20 Double)
&rst
ixpk= 1920, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1084,1085,1084,1085,
igr2=1081,1082,1081,1082,
&end
#
# 82 GLN HN 82 GLN HG+ 5.5 (# 1921:20 Unique)
&rst
ixpk= 1921, nxpk= 20, iat=1214, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1221,1222,
&end
#
# 72 GLU HN 72 GLU HB+ 4.5 (# 1922:20 Unique)
&rst
ixpk= 1922, nxpk= 20, iat=1077, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1081,1082,
&end
#
# 72 GLU HA 72 GLU HB+ 3.5 (# 1924:20 Unique)
&rst
ixpk= 1924, nxpk= 20, iat=1079, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1081,1082,
&end
#
# 41 LYS HN 27 VAL HB 5.5 (# 1925:20 Unique)
&rst
ixpk= 1925, nxpk= 20, iat= 588, 412, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 82 GLN HE2+ 82 GLN HG+ 5.5 (# 1926:20 Unique)
&rst
ixpk= 1926, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1226,1227,
igr2=1221,1222,
&end
#
# 67 GLN HE2- 67 GLN HG+ 3.5 (# 1927:20 Unique)
&rst
ixpk= 1927, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1031,1032,
igr2=1026,1027,
&end
#
# 0 AMB 20-2:1928 0 AMB 20-1:1928 5.5 (# 1928:20 Double)
&rst
ixpk= 1928, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84,
igr1= 130, 131, 132, 123, 124, 125,
igr2=1026,1027,1026,1027,
&end
#
# 66 LYS HN 67 GLN HG+ 5.5 (# 1929:20 Unique)
&rst
ixpk= 1929, nxpk= 20, iat= 997, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1026,1027,
&end
#
# 67 GLN HA 67 GLN HG+ 2.8 (# 1930:20 Unique)
&rst
ixpk= 1930, nxpk= 20, iat=1021, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1026,1027,
&end
#
# 67 GLN HN 67 GLN HG+ 2.8 (# 1931:20 Unique)
&rst
ixpk= 1931, nxpk= 20, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1026,1027,
&end
#
# 0 AMB 20-2:1932 0 AMB 20-1:1932 4.5 (# 1932:20 Double)
&rst
ixpk= 1932, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 51, 52, 53, 25, 26, 27,
igr2=1026,1027,1026,1027,
&end
#
# 67 GLN HG+ 68 GLY HA+ 5.5 (# 1933:20)
&rst
ixpk= 1933, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1026,1027,
igr2=1038,1039,
&end
#
# 82 GLN HE2- 82 GLN HG+ 4.5 (# 1935:20 Unique)
&rst
ixpk= 1935, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1226,1227,
igr2=1221,1222,
&end
#
# 67 GLN HG+ 64 MET HA 3.5 (# 1936:20)
&rst
ixpk= 1936, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1026,1027,
&end
#
# 0 AMB 20-2:1937 0 AMB 20-1:1937 5.5 (# 1937:20 Double)
&rst
ixpk= 1937, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56,
igr1= 391, 392, 371, 372, 373,
igr2=1081,1082,1081,1082,
&end
#
# 63 ASP HA 67 GLN HG+ 5.5 (# 1939:20 Unique)
&rst
ixpk= 1939, nxpk= 20, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1026,1027,
&end
#
# 67 GLN HE2+ 67 GLN HG+ 4.5 (# 1940:20 Unique)
&rst
ixpk= 1940, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1031,1032,
igr2=1026,1027,
&end
#
# 68 GLY HN 67 GLN HG+ 4.5 (# 1941:20 Unique)
&rst
ixpk= 1941, nxpk= 20, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1026,1027,
&end
#
# 26 ARG HN 72 GLU HB+ 5.5 (# 1947:20 Unique)
&rst
ixpk= 1947, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1081,1082,
&end
#
# 0 AMB 20-2:1949 27 VAL HB 4.5 (# 1949:20 Single)
&rst
ixpk= 1949, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 424,1077,
&end
#
# 0 AMB 20-2:1950 27 VAL HB 5.5 (# 1950:20 Single)
&rst
ixpk= 1950, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 595, 596, 635, 636,
&end
#
# 6 LEU MDY 27 VAL HB 4.5 (# 1951:20 Unique)
&rst
ixpk= 1951, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:1952 27 VAL HB 4.5 (# 1952:20 Single)
&rst
ixpk= 1952, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 631, 632, 633, 123, 124, 125,
&end
#
# 27 VAL HN 27 VAL HB 3.5 (# 1953:20 Unique)
&rst
ixpk= 1953, nxpk= 20, iat= 408, 412, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:1954 27 VAL HB 2.8 (# 1954:20 Single)
&rst
ixpk= 1954, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 414, 415, 416, 418, 419, 420, 371, 372, 373,
&end
#
# 65 GLN HB3 65 GLN HG- 2.8 (# 1955:20 Unique)
&rst
ixpk= 1955, nxpk= 20, iat= 985, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 987, 988,
&end
#
# 0 AMB 20-2:1956 27 VAL HB 5.5 (# 1956:20 Single)
&rst
ixpk= 1956, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 386, 426,
&end
#
# 27 VAL HA 27 VAL HB 3.5 (# 1958:20 Unique)
&rst
ixpk= 1958, nxpk= 20, iat= 410, 412, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 65 GLN HE2+ 65 GLN HG+ 5.5 (# 1960:20 Unique)
&rst
ixpk= 1960, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 992, 993,
igr2= 987, 988,
&end
#
# 65 GLN HN 65 GLN HG- 3.5 (# 1962:20 Unique)
&rst
ixpk= 1962, nxpk= 20, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 987, 988,
&end
#
# 65 GLN HN 65 GLN HG+ 3.5 (# 1964:20 Unique)
&rst
ixpk= 1964, nxpk= 20, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 987, 988,
&end
#
# 65 GLN HA 65 GLN HG+ 3.5 (# 1966:20 Unique)
&rst
ixpk= 1966, nxpk= 20, iat= 982, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 987, 988,
&end
#
# 65 GLN HB3 65 GLN HG+ 2.8 (# 1967:20 Unique)
&rst
ixpk= 1967, nxpk= 20, iat= 985, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 987, 988,
&end
#
# 71 CYS HB3 65 GLN HG+ 5.5 (# 1968:20 Unique)
&rst
ixpk= 1968, nxpk= 20, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 987, 988,
&end
#
# 65 GLN HA 65 GLN HG- 3.5 (# 1971:20 Unique)
&rst
ixpk= 1971, nxpk= 20, iat= 982, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 987, 988,
&end
#
# 0 AMB 20-2:1972 27 VAL HB 5.5 (# 1972:20 Single)
&rst
ixpk= 1972, nxpk= 20, iat= -1, 412, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 598, 599, 968,
&end
#
# 65 GLN HE2+ 65 GLN HG- 5.5 (# 1973:20 Unique)
&rst
ixpk= 1973, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 992, 993,
igr2= 987, 988,
&end
#
# 0 AMB 20-2:1974 65 GLN HG- 5.5 (# 1974:20 Single)
&rst
ixpk= 1974, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1048,1071,
igr2= 987, 988,
&end
#
# 80 SER HB- 89 HIS HB+ 5.5 (# 1977:20 Unique)
&rst
ixpk= 1977, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1190,1191,
igr2=1338,1339,
&end
#
# 89 HIS HA 89 HIS HB+ 4.5 (# 1979:20 Unique)
&rst
ixpk= 1979, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1338,1339,
&end
#
# 89 HIS HA 89 HIS HB- 3.5 (# 1981:20 Unique)
&rst
ixpk= 1981, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1338,1339,
&end
#
# 0 AMB 20-2:1983 45 ARG HB2 3.5 (# 1983:20 Single)
&rst
ixpk= 1983, nxpk= 20, iat= -1, 664, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 45 ARG HD- 45 ARG HB3 5.5 (# 1985:20 Unique)
&rst
ixpk= 1985, nxpk= 20, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 670, 671,
&end
#
# 80 SER HB+ 89 HIS HB+ 5.5 (# 1987:20 Unique)
&rst
ixpk= 1987, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1190,1191,
igr2=1338,1339,
&end
#
# 80 SER HB+ 89 HIS HB+ 4.5 (# 1990:20 Unique)
&rst
ixpk= 1990, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1190,1191,
igr2=1338,1339,
&end
#
# 45 ARG HG+ 45 ARG HB2 4.5 (# 1991:20 Unique)
&rst
ixpk= 1991, nxpk= 20, iat= -1, 664, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 667, 668,
&end
#
# 80 SER HB+ 89 HIS HB- 5.5 (# 1992:20 Unique)
&rst
ixpk= 1992, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1190,1191,
igr2=1338,1339,
&end
#
# 60 VAL MGY 45 ARG HB3 5.5 (# 1993:20 Unique)
&rst
ixpk= 1993, nxpk= 20, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 45 ARG HA 45 ARG HB2 5.5 (# 1994:20 Unique)
&rst
ixpk= 1994, nxpk= 20, iat= 662, 664, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 80 SER HB+ 89 HIS HB- 5.5 (# 1995:20 Unique)
&rst
ixpk= 1995, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1190,1191,
igr2=1338,1339,
&end
#
# 0 AMB 20-2:1996 45 ARG HB3 3.5 (# 1996:20 Single)
&rst
ixpk= 1996, nxpk= 20, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,
igr1= 849, 850, 851, 923, 924, 925, 927, 928, 929, 336,
337, 338, 340, 341, 342,
&end
#
# 47 TYR HE 45 ARG HB3 5.5 (# 1997:20 Unique)
&rst
ixpk= 1997, nxpk= 20, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 701, 706,
&end
#
# 60 VAL MGY 45 ARG HB2 5.5 (# 2000:20 Unique)
&rst
ixpk= 2000, nxpk= 20, iat= -1, 664, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 89 HIS HA 89 HIS HB+ 4.5 (# 2001:20 Unique)
&rst
ixpk= 2001, nxpk= 20, iat=1336, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1338,1339,
&end
#
# 45 ARG HN 45 ARG HB2 4.5 (# 2002:20 Unique)
&rst
ixpk= 2002, nxpk= 20, iat= 660, 664, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 45 ARG HA 45 ARG HB3 5.5 (# 2003:20 Unique)
&rst
ixpk= 2003, nxpk= 20, iat= 662, 665, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 ARG HG+ 45 ARG HB3 4.5 (# 2004:20 Unique)
&rst
ixpk= 2004, nxpk= 20, iat= -1, 665, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 667, 668,
&end
#
# 12 VAL HA 44 VAL HB 3.5 (# 2005:20 Unique)
&rst
ixpk= 2005, nxpk= 20, iat= 164, 648, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 13 ASP HN 44 VAL HB 5.5 (# 2006:20 Unique)
&rst
ixpk= 2006, nxpk= 20, iat= 178, 648, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 43 ILE HA 44 VAL HB 4.5 (# 2007:20 Unique)
&rst
ixpk= 2007, nxpk= 20, iat= 627, 648, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 44 VAL MGY 44 VAL HB 2.8 (# 2008:20 Unique)
&rst
ixpk= 2008, nxpk= 20, iat= -1, 648, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:2009 44 VAL HB 2.8 (# 2009:20 Single)
&rst
ixpk= 2009, nxpk= 20, iat= -1, 648, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654,
655, 656,
&end
#
# 44 VAL HA 44 VAL HB 5.5 (# 2010:20 Unique)
&rst
ixpk= 2010, nxpk= 20, iat= 646, 648, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 44 VAL HN 44 VAL HB 3.5 (# 2011:20 Unique)
&rst
ixpk= 2011, nxpk= 20, iat= 644, 648, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 12 VAL MGY 44 VAL HB 4.5 (# 2012:20 Unique)
&rst
ixpk= 2012, nxpk= 20, iat= -1, 648, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 168, 169, 170, 172, 173, 174,
&end
#
# 25 ILE HG1+ 23 VAL HB 4.5 (# 2013:20 Unique)
&rst
ixpk= 2013, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 375, 376,
&end
#
# 56 ILE HG1+ 23 VAL HB 5.5 (# 2014:20 Unique)
&rst
ixpk= 2014, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 853, 854,
&end
#
# 23 VAL HA 23 VAL HB 3.5 (# 2016:20 Unique)
&rst
ixpk= 2016, nxpk= 20, iat= 332, 334, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 24 LEU HN 23 VAL HB 3.5 (# 2017:20 Unique)
&rst
ixpk= 2017, nxpk= 20, iat= 346, 334, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:2018 23 VAL HB 2.8 (# 2018:20 Single)
&rst
ixpk= 2018, nxpk= 20, iat= -1, 334, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 41 LYS HG+ 41 LYS HB+ 4.5 (# 2019:20 Unique)
&rst
ixpk= 2019, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 595, 596,
igr2= 592, 593,
&end
#
# 41 LYS HG+ 41 LYS HB- 4.5 (# 2020:20 Unique)
&rst
ixpk= 2020, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 595, 596,
igr2= 592, 593,
&end
#
# 41 LYS HA 41 LYS HB- 3.5 (# 2021:20 Unique)
&rst
ixpk= 2021, nxpk= 20, iat= 590, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 592, 593,
&end
#
# 41 LYS HD+ 41 LYS HB+ 3.5 (# 2023:20 Unique)
&rst
ixpk= 2023, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 598, 599,
igr2= 592, 593,
&end
#
# 42 GLU HN 41 LYS HB- 3.5 (# 2024:20 Unique)
&rst
ixpk= 2024, nxpk= 20, iat= 610, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 592, 593,
&end
#
# 41 LYS HA 41 LYS HB+ 3.5 (# 2025:20 Unique)
&rst
ixpk= 2025, nxpk= 20, iat= 590, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 592, 593,
&end
#
# 42 GLU HN 41 LYS HB+ 3.5 (# 2026:20 Unique)
&rst
ixpk= 2026, nxpk= 20, iat= 610, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 592, 593,
&end
#
# 41 LYS HD- 41 LYS HB- 3.5 (# 2027:20 Unique)
&rst
ixpk= 2027, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 598, 599,
igr2= 592, 593,
&end
#
# 112 LYS HD+ 12 VAL HB 4.5 (# 2028:20 Unique)
&rst
ixpk= 2028, nxpk= 20, iat= -1, 166, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1692,1693,
&end
#
# 41 LYS HD- 41 LYS HB+ 4.5 (# 2029:20 Unique)
&rst
ixpk= 2029, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 598, 599,
igr2= 592, 593,
&end
#
# 0 AMB 20-2:2030 0 AMB 20-1:2030 3.5 (# 2030:20 Double)
&rst
ixpk= 2030, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 598, 599,1692,1693,
igr2= 592, 593, 166,
&end
#
# 0 AMB 20-2:2031 0 AMB 20-1:2031 2.8 (# 2031:20 Double)
&rst
ixpk= 2031, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72,
igr1=1689,1690, 78, 79, 80, 82, 83, 84, 168, 169,
170, 172, 173, 174,
igr2= 166, 592, 593,
&end
#
# 12 VAL HA 12 VAL HB 4.5 (# 2032:20 Unique)
&rst
ixpk= 2032, nxpk= 20, iat= 164, 166, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:2034 0 AMB 20-1:2034 2.8 (# 2034:20 Double)
&rst
ixpk= 2034, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1= 414, 415, 416, 418, 419, 420, 168, 169, 170, 172,
173, 174,
igr2= 592, 593, 166,
&end
#
# 12 VAL HN 12 VAL HB 3.5 (# 2035:20 Unique)
&rst
ixpk= 2035, nxpk= 20, iat= 162, 166, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 12 VAL HA 12 VAL HB 4.5 (# 2036:20 Unique)
&rst
ixpk= 2036, nxpk= 20, iat= 164, 166, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 104 ILE HA 107 GLU HG- 5.5 (# 2037:20 Unique)
&rst
ixpk= 2037, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1601,1602,
&end
#
# 107 GLU HN 107 GLU HG- 3.5 (# 2038:20 Unique)
&rst
ixpk= 2038, nxpk= 20, iat=1594, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1601,1602,
&end
#
# 107 GLU HA 107 GLU HG+ 3.5 (# 2039:20 Unique)
&rst
ixpk= 2039, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1601,1602,
&end
#
# 104 ILE HA 107 GLU HG+ 5.5 (# 2040:20 Unique)
&rst
ixpk= 2040, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1601,1602,
&end
#
# 107 GLU HB+ 107 GLU HG+ 2.8 (# 2044:20 Unique)
&rst
ixpk= 2044, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1598,1599,
igr2=1601,1602,
&end
#
# 107 GLU HA 107 GLU HG- 3.5 (# 2045:20 Unique)
&rst
ixpk= 2045, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1601,1602,
&end
#
# 107 GLU HN 107 GLU HG+ 3.5 (# 2046:20 Unique)
&rst
ixpk= 2046, nxpk= 20, iat=1594, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1601,1602,
&end
#
# 0 AMB 20-2:2047 107 GLU HG- 4.5 (# 2047:20 Single)
&rst
ixpk= 2047, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1660,1661,1657,1658,
igr2=1601,1602,
&end
#
# 110 LYS HB+ 107 GLU HG+ 5.5 (# 2049:20 Unique)
&rst
ixpk= 2049, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1654,1655,
igr2=1601,1602,
&end
#
# 51 GLU HA 51 GLU HG- 3.5 (# 2050:20 Unique)
&rst
ixpk= 2050, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 775, 776,
&end
#
# 0 AMB 20-2:2051 51 GLU HG- 5.5 (# 2051:20 Single)
&rst
ixpk= 2051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 736, 760,
igr2= 775, 776,
&end
#
# 52 TYR HD 51 GLU HG- 5.5 (# 2052:20 Unique)
&rst
ixpk= 2052, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 791, 800,
igr2= 775, 776,
&end
#
# 52 TYR HN 51 GLU HG- 5.5 (# 2053:20 Unique)
&rst
ixpk= 2053, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 775, 776,
&end
#
# 51 GLU HN 51 GLU HG- 4.5 (# 2054:20 Unique)
&rst
ixpk= 2054, nxpk= 20, iat= 768, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 775, 776,
&end
#
# 51 GLU HA 51 GLU HG+ 3.5 (# 2057:20 Unique)
&rst
ixpk= 2057, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 775, 776,
&end
#
# 51 GLU HN 51 GLU HG+ 4.5 (# 2059:20 Unique)
&rst
ixpk= 2059, nxpk= 20, iat= 768, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 775, 776,
&end
#
# 52 TYR HD 51 GLU HG+ 4.5 (# 2060:20 Unique)
&rst
ixpk= 2060, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 791, 800,
igr2= 775, 776,
&end
#
# 52 TYR HE 51 GLU HG+ 4.5 (# 2061:20 Unique)
&rst
ixpk= 2061, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 793, 798,
igr2= 775, 776,
&end
#
# 119 THR MG2 117 GLU HG- 3.5 (# 2066:20 Unique)
&rst
ixpk= 2066, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1809,1810,1811,
igr2=1779,1780,
&end
#
# 119 THR MG2 117 GLU HG+ 3.5 (# 2067:20 Unique)
&rst
ixpk= 2067, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1809,1810,1811,
igr2=1779,1780,
&end
#
# 118 VAL HN 117 GLU HG- 4.5 (# 2069:20 Unique)
&rst
ixpk= 2069, nxpk= 20, iat=1787, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1779,1780,
&end
#
# 6 LEU MDX 0 AMB 20-1:2070 4.5 (# 2070:20 Single)
&rst
ixpk= 2070, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 569, 570, 569, 570,
&end
#
# 117 GLU HA 117 GLU HG- 3.5 (# 2071:20 Unique)
&rst
ixpk= 2071, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1779,1780,
&end
#
# 117 GLU HA 117 GLU HG+ 3.5 (# 2072:20 Unique)
&rst
ixpk= 2072, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1779,1780,
&end
#
# 118 VAL HN 117 GLU HG+ 4.5 (# 2073:20 Unique)
&rst
ixpk= 2073, nxpk= 20, iat=1787, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1779,1780,
&end
#
# 0 AMB 20-2:2074 0 AMB 20-1:2074 2.8 (# 2074:20 Double)
&rst
ixpk= 2074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1776,1777, 566, 567,
igr2=1779,1780, 569, 570,
&end
#
# 6 LEU MDX 39 GLU HG+ 4.5 (# 2075:20 Unique)
&rst
ixpk= 2075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 569, 570,
&end
#
# 39 GLU HB- 39 GLU HG+ 2.8 (# 2076:20 Unique)
&rst
ixpk= 2076, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 566, 567,
igr2= 569, 570,
&end
#
# 0 AMB 20-2:2077 0 AMB 20-1:2077 4.5 (# 2077:20 Double)
&rst
ixpk= 2077, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 562, 552,
igr2= 569, 570, 569, 570, 569, 570,
&end
#
# 37 ALA MB 0 AMB 20-1:2078 5.5 (# 2078:20 Single)
&rst
ixpk= 2078, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 546, 547, 548,
igr2= 569, 570, 569, 570,
&end
#
# 0 AMB 20-2:2079 0 AMB 20-1:2079 2.8 (# 2079:20 Double)
&rst
ixpk= 2079, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1=1776,1777,1081,1082,1081,1082,
igr2=1779,1780,1084,1085,1084,1085,
&end
#
# 110 LYS HB- 117 GLU HG+ 4.5 (# 2081:20 Unique)
&rst
ixpk= 2081, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1654,1655,
igr2=1779,1780,
&end
#
# 39 GLU HA 0 AMB 20-1:2082 3.5 (# 2082:20 Single)
&rst
ixpk= 2082, nxpk= 20, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr2= 569, 570, 569, 570,
&end
#
# 39 GLU HA 39 GLU HG+ 3.5 (# 2083:20 Unique)
&rst
ixpk= 2083, nxpk= 20, iat= 564, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 569, 570,
&end
#
# 0 AMB 20-2:2084 0 AMB 20-1:2084 4.5 (# 2084:20 Double)
&rst
ixpk= 2084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1300,1301, 546, 547, 548,
igr2=1779,1780, 569, 570,
&end
#
# 39 GLU HB- 39 GLU HG- 2.8 (# 2085:20 Unique)
&rst
ixpk= 2085, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 566, 567,
igr2= 569, 570,
&end
#
# 38 ALA HN 39 GLU HG+ 4.5 (# 2086:20 Unique)
&rst
ixpk= 2086, nxpk= 20, iat= 552, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 569, 570,
&end
#
# 74 LEU MDY 0 AMB 20-1:2087 4.5 (# 2087:20 Single)
&rst
ixpk= 2087, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1=1112,1113,1114,1116,1117,1118,
igr2=1084,1085,1084,1085,
&end
#
# 72 GLU HA 72 GLU HG- 3.5 (# 2088:20 Unique)
&rst
ixpk= 2088, nxpk= 20, iat=1079, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1084,1085,
&end
#
# 0 AMB 20-2:2089 0 AMB 20-1:2089 2.8 (# 2089:20 Double)
&rst
ixpk= 2089, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1081,1082, 566, 567,
igr2=1084,1085, 569, 570,
&end
#
# 72 GLU HN 72 GLU HG+ 5.5 (# 2091:20 Unique)
&rst
ixpk= 2091, nxpk= 20, iat=1077, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1084,1085,
&end
#
# 72 GLU HN 0 AMB 20-1:2092 5.5 (# 2092:20 Single)
&rst
ixpk= 2092, nxpk= 20, iat=1077, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr2=1084,1085,1084,1085,
&end
#
# 72 GLU HA 72 GLU HG+ 3.5 (# 2093:20 Unique)
&rst
ixpk= 2093, nxpk= 20, iat=1079, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1084,1085,
&end
#
# 74 LEU MDY 72 GLU HG+ 4.5 (# 2094:20 Unique)
&rst
ixpk= 2094, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1112,1113,1114,1116,1117,1118,
igr2=1084,1085,
&end
#
# 89 HIS HE1 87 LYS HB- 7.0 (# 2095:20 Unique)
&rst
ixpk= 2095, nxpk= 20, iat=1344, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1297,1298,
&end
#
# 104 ILE HN 104 ILE HB 2.8 (# 2096:20 Unique)
&rst
ixpk= 2096, nxpk= 20, iat=1550,1554, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 105 SER HN 104 ILE HB 3.5 (# 2097:20 Unique)
&rst
ixpk= 2097, nxpk= 20, iat=1569,1554, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 104 ILE HA 104 ILE HB 4.5 (# 2098:20 Unique)
&rst
ixpk= 2098, nxpk= 20, iat=1552,1554, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:2099 104 ILE HB 2.8 (# 2099:20 Single)
&rst
ixpk= 2099, nxpk= 20, iat= -1,1554, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 355, 356, 357, 359, 360, 361,1556,1557,1558,1563,
1564,1565,
&end
#
# 104 ILE HG1+ 104 ILE HB 3.5 (# 2100:20 Unique)
&rst
ixpk= 2100, nxpk= 20, iat= -1,1554, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1560,1561,
&end
#
# 104 ILE HG1- 104 ILE HB 3.5 (# 2101:20 Unique)
&rst
ixpk= 2101, nxpk= 20, iat= -1,1554, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1560,1561,
&end
#
# 87 LYS HG- 87 LYS HB+ 3.5 (# 2102:20 Unique)
&rst
ixpk= 2102, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1300,1301,
igr2=1297,1298,
&end
#
# 87 LYS HB+ 117 GLU HB+ 5.5 (# 2103:20)
&rst
ixpk= 2103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1297,1298,
igr2=1776,1777,
&end
#
# 87 LYS HB- 117 GLU HB+ 4.5 (# 2104:20)
&rst
ixpk= 2104, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1297,1298,
igr2=1776,1777,
&end
#
# 87 LYS HG- 87 LYS HB- 3.5 (# 2105:20 Unique)
&rst
ixpk= 2105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1300,1301,
igr2=1297,1298,
&end
#
# 87 LYS HA 87 LYS HB+ 3.5 (# 2106:20 Unique)
&rst
ixpk= 2106, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1297,1298,
&end
#
# 87 LYS HD- 87 LYS HB+ 3.5 (# 2108:20 Unique)
&rst
ixpk= 2108, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1303,1304,
igr2=1297,1298,
&end
#
# 87 LYS HA 87 LYS HB- 4.5 (# 2109:20 Unique)
&rst
ixpk= 2109, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1297,1298,
&end
#
# 87 LYS HB- 117 GLU HG+ 4.5 (# 2113:20)
&rst
ixpk= 2113, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1297,1298,
igr2=1779,1780,
&end
#
# 43 ILE HN 42 GLU HG+ 5.5 (# 2117:20 Unique)
&rst
ixpk= 2117, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 617, 618,
&end
#
# 24 LEU MDY 42 GLU HG- 3.5 (# 2118:20 Unique)
&rst
ixpk= 2118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 355, 356, 357, 359, 360, 361,
igr2= 617, 618,
&end
#
# 26 ARG HA 42 GLU HG+ 5.5 (# 2119:20 Unique)
&rst
ixpk= 2119, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 617, 618,
&end
#
# 43 ILE HN 42 GLU HG- 5.5 (# 2121:20 Unique)
&rst
ixpk= 2121, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 617, 618,
&end
#
# 0 AMB 20-2:2125 0 AMB 20-1:2125 4.5 (# 2125:20 Double)
&rst
ixpk= 2125, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1388,1865,
igr2=1371,1372,1371,1372,
&end
#
# 91 TYR HA 91 TYR HB+ 4.5 (# 2126:20 Unique)
&rst
ixpk= 2126, nxpk= 20, iat=1369, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1371,1372,
&end
#
# 42 GLU HN 42 GLU HG+ 4.5 (# 2127:20 Unique)
&rst
ixpk= 2127, nxpk= 20, iat= 610, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 617, 618,
&end
#
# 26 ARG HA 42 GLU HG- 4.5 (# 2128:20 Unique)
&rst
ixpk= 2128, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 617, 618,
&end
#
# 0 AMB 20-2:2129 42 GLU HG- 4.5 (# 2129:20 Single)
&rst
ixpk= 2129, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 389,1108,
igr2= 617, 618,
&end
#
# 0 AMB 20-2:2130 0 AMB 20-1:2130 2.8 (# 2130:20 Double)
&rst
ixpk= 2130, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.93, r4= 6.43,
igr1= 355, 356, 357, 359, 360, 361,1563,1564,1565,1112,
1113,1114,1116,1117,1118,
igr2= 617, 618, 617, 618, 617, 618,
&end
#
# 42 GLU HA 42 GLU HG+ 4.5 (# 2131:20 Unique)
&rst
ixpk= 2131, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 617, 618,
&end
#
# 91 TYR HA 91 TYR HB+ 4.5 (# 2132:20 Unique)
&rst
ixpk= 2132, nxpk= 20, iat=1369, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1371,1372,
&end
#
# 42 GLU HB- 42 GLU HG- 2.8 (# 2134:20 Unique)
&rst
ixpk= 2134, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 614, 615,
igr2= 617, 618,
&end
#
# 42 GLU HA 42 GLU HG- 3.5 (# 2135:20 Unique)
&rst
ixpk= 2135, nxpk= 20, iat= 612, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 617, 618,
&end
#
# 91 TYR HD 91 TYR HB+ 3.5 (# 2136:20 Unique)
&rst
ixpk= 2136, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1375,1384,
igr2=1371,1372,
&end
#
# 91 TYR HA 91 TYR HB- 3.5 (# 2138:20 Unique)
&rst
ixpk= 2138, nxpk= 20, iat=1369, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1371,1372,
&end
#
# 91 TYR HD 91 TYR HB- 4.5 (# 2139:20 Unique)
&rst
ixpk= 2139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1375,1384,
igr2=1371,1372,
&end
#
# 121 ALA MB 91 TYR HB- 5.5 (# 2140:20 Unique)
&rst
ixpk= 2140, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1845,1846,1847,
igr2=1371,1372,
&end
#
# 0 AMB 20-2:2141 0 AMB 20-1:2141 4.5 (# 2141:20 Double)
&rst
ixpk= 2141, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1388,1865,
igr2=1371,1372,1371,1372,
&end
#
# 26 ARG HG+ 42 GLU HG- 4.5 (# 2142:20 Unique)
&rst
ixpk= 2142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 391, 392,
igr2= 617, 618,
&end
#
# 92 GLY HN 91 TYR HB- 3.5 (# 2144:20 Unique)
&rst
ixpk= 2144, nxpk= 20, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1371,1372,
&end
#
# 26 ARG HG+ 42 GLU HG+ 4.5 (# 2145:20 Unique)
&rst
ixpk= 2145, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 391, 392,
igr2= 617, 618,
&end
#
# 121 ALA HN 91 TYR HB- 5.5 (# 2146:20 Unique)
&rst
ixpk= 2146, nxpk= 20, iat=1841, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1371,1372,
&end
#
# 0 AMB 20-2:2147 0 AMB 20-1:2147 7.0 (# 2147:20 Double)
&rst
ixpk= 2147, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.90, r4=10.40,
igr1= 408, 384,
igr2= 617, 618, 617, 618,
&end
#
# 0 AMB 20-2:2148 42 GLU HG- 5.5 (# 2148:20 Single)
&rst
ixpk= 2148, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 408, 384,
igr2= 617, 618,
&end
#
# 42 GLU HB- 42 GLU HG+ 2.8 (# 2149:20 Unique)
&rst
ixpk= 2149, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 614, 615,
igr2= 617, 618,
&end
#
# 121 ALA MB 91 TYR HB+ 4.5 (# 2150:20 Unique)
&rst
ixpk= 2150, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1845,1846,1847,
igr2=1371,1372,
&end
#
# 109 ILE HG1- 109 ILE HB 4.5 (# 2154:20 Unique)
&rst
ixpk= 2154, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1641,1642,
&end
#
# 0 AMB 20-2:2155 57 TYR HB2 3.5 (# 2155:20 Single)
&rst
ixpk= 2155, nxpk= 20, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 58 ASP HN 57 TYR HB3 4.5 (# 2156:20 Unique)
&rst
ixpk= 2156, nxpk= 20, iat= 883, 867, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HN 109 ILE HB 4.5 (# 2157:20 Unique)
&rst
ixpk= 2157, nxpk= 20, iat=1650,1635, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 109 ILE HG1- 109 ILE HB 7.0 (# 2158:20 Unique)
&rst
ixpk= 2158, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1641,1642,
&end
#
# 0 AMB 20-2:2159 57 TYR HB3 3.5 (# 2159:20 Single)
&rst
ixpk= 2159, nxpk= 20, iat= -1, 867, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 109 ILE HG1+ 109 ILE HB 4.5 (# 2160:20 Unique)
&rst
ixpk= 2160, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1641,1642,
&end
#
# 57 TYR HD 57 TYR HB2 3.5 (# 2162:20 Unique)
&rst
ixpk= 2162, nxpk= 20, iat= -1, 866, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 870, 879,
&end
#
# 58 ASP HN 57 TYR HB2 4.5 (# 2166:20 Unique)
&rst
ixpk= 2166, nxpk= 20, iat= 883, 866, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 57 TYR HD 57 TYR HB3 3.5 (# 2167:20 Unique)
&rst
ixpk= 2167, nxpk= 20, iat= -1, 867, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 870, 879,
&end
#
# 57 TYR HA 57 TYR HB3 4.5 (# 2168:20 Unique)
&rst
ixpk= 2168, nxpk= 20, iat= 864, 867, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 57 TYR HA 57 TYR HB2 3.5 (# 2170:20 Unique)
&rst
ixpk= 2170, nxpk= 20, iat= 864, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 57 TYR HN 57 TYR HB3 3.5 (# 2171:20 Unique)
&rst
ixpk= 2171, nxpk= 20, iat= 862, 867, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:2173 109 ILE HB 3.5 (# 2173:20 Single)
&rst
ixpk= 2173, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1582,1633,
&end
#
# 0 AMB 20-2:2174 109 ILE HB 3.5 (# 2174:20 Single)
&rst
ixpk= 2174, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
&end
#
# 57 TYR HN 57 TYR HB2 3.5 (# 2176:20 Unique)
&rst
ixpk= 2176, nxpk= 20, iat= 862, 866, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 109 ILE HG1+ 109 ILE HB 4.5 (# 2177:20 Unique)
&rst
ixpk= 2177, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1641,1642,
&end
#
# 109 ILE QD1 109 ILE HB 3.5 (# 2178:20 Unique)
&rst
ixpk= 2178, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1644,1645,1646,
&end
#
# 109 ILE HN 109 ILE HB 3.5 (# 2180:20 Unique)
&rst
ixpk= 2180, nxpk= 20, iat=1631,1635, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 54 ALA MB 57 TYR HB3 5.5 (# 2181:20 Unique)
&rst
ixpk= 2181, nxpk= 20, iat= -1, 867, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 825, 826, 827,
&end
#
# 109 ILE QG2 109 ILE HB 3.5 (# 2182:20 Unique)
&rst
ixpk= 2182, nxpk= 20, iat= -1,1635, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1637,1638,1639,
&end
#
# 122 ASN HD2- 122 ASN HB+ 4.5 (# 2184:20 Unique)
&rst
ixpk= 2184, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1860,1861,
igr2=1855,1856,
&end
#
# 54 ALA HA 57 TYR HB3 4.5 (# 2185:20 Unique)
&rst
ixpk= 2185, nxpk= 20, iat= 823, 867, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 54 ALA HA 57 TYR HB2 4.5 (# 2186:20 Unique)
&rst
ixpk= 2186, nxpk= 20, iat= 823, 866, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 122 ASN HA 122 ASN HB- 3.5 (# 2187:20 Unique)
&rst
ixpk= 2187, nxpk= 20, iat=1853, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1855,1856,
&end
#
# 122 ASN HD2+ 122 ASN HB- 4.5 (# 2192:20 Unique)
&rst
ixpk= 2192, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1860,1861,
igr2=1855,1856,
&end
#
# 122 ASN HD2- 122 ASN HB- 3.5 (# 2193:20 Unique)
&rst
ixpk= 2193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1860,1861,
igr2=1855,1856,
&end
#
# 122 ASN HN 122 ASN HB+ 4.5 (# 2196:20 Unique)
&rst
ixpk= 2196, nxpk= 20, iat=1851, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1855,1856,
&end
#
# 122 ASN HN 122 ASN HB- 3.5 (# 2197:20 Unique)
&rst
ixpk= 2197, nxpk= 20, iat=1851, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1855,1856,
&end
#
# 122 ASN HA 122 ASN HB+ 3.5 (# 2198:20 Unique)
&rst
ixpk= 2198, nxpk= 20, iat=1853, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1855,1856,
&end
#
# 120 TRP HB- 122 ASN HB- 5.5 (# 2200:20 Unique)
&rst
ixpk= 2200, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1821,1822,
igr2=1855,1856,
&end
#
# 123 ASP HN 122 ASN HB- 5.5 (# 2201:20 Unique)
&rst
ixpk= 2201, nxpk= 20, iat=1865, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1855,1856,
&end
#
# 56 ILE HG1- 56 ILE HB 3.5 (# 2202:20 Unique)
&rst
ixpk= 2202, nxpk= 20, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 853, 854,
&end
#
# 123 ASP HB+ 122 ASN HB+ 5.5 (# 2203:20 Unique)
&rst
ixpk= 2203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1869,1870,
igr2=1855,1856,
&end
#
# 56 ILE HN 56 ILE HB 3.5 (# 2204:20 Unique)
&rst
ixpk= 2204, nxpk= 20, iat= 843, 847, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 57 TYR HN 56 ILE HB 3.5 (# 2205:20 Unique)
&rst
ixpk= 2205, nxpk= 20, iat= 862, 847, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:2206 56 ILE HB 2.8 (# 2206:20 Single)
&rst
ixpk= 2206, nxpk= 20, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 336, 337, 338, 340, 341, 342, 856, 857, 858,
&end
#
# 0 AMB 20-2:2207 56 ILE HB 2.8 (# 2207:20 Single)
&rst
ixpk= 2207, nxpk= 20, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1= 849, 850, 851, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
&end
#
# 56 ILE HG1+ 56 ILE HB 4.5 (# 2208:20 Unique)
&rst
ixpk= 2208, nxpk= 20, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 853, 854,
&end
#
# 56 ILE HA 56 ILE HB 4.5 (# 2210:20 Unique)
&rst
ixpk= 2210, nxpk= 20, iat= 845, 847, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 6 LEU HA 9 ILE HB 4.5 (# 2215:20 Unique)
&rst
ixpk= 2215, nxpk= 20, iat= 71, 121, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 41 LYS HE- 9 ILE HB 4.5 (# 2219:20 Unique)
&rst
ixpk= 2219, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 601, 602,
&end
#
# 0 AMB 20-2:2221 9 ILE HB 2.8 (# 2221:20 Single)
&rst
ixpk= 2221, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 123, 124, 125, 130, 131, 132,
&end
#
# 9 ILE HA 9 ILE HB 4.5 (# 2223:20 Unique)
&rst
ixpk= 2223, nxpk= 20, iat= 119, 121, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 9 ILE HN 9 ILE HB 2.8 (# 2224:20 Unique)
&rst
ixpk= 2224, nxpk= 20, iat= 117, 121, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:2225 9 ILE HB 3.5 (# 2225:20 Single)
&rst
ixpk= 2225, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 127, 128, 598, 599,
&end
#
# 9 ILE HG1+ 9 ILE HB 3.5 (# 2226:20 Unique)
&rst
ixpk= 2226, nxpk= 20, iat= -1, 121, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 127, 128,
&end
#
# 54 ALA HN 52 TYR HB+ 5.5 (# 2234:20 Unique)
&rst
ixpk= 2234, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 787, 788,
&end
#
# 54 ALA MB 52 TYR HB+ 4.5 (# 2240:20 Unique)
&rst
ixpk= 2240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 825, 826, 827,
igr2= 787, 788,
&end
#
# 52 TYR HN 52 TYR HB+ 3.5 (# 2241:20 Unique)
&rst
ixpk= 2241, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 787, 788,
&end
#
# 54 ALA HN 52 TYR HB- 5.5 (# 2242:20 Unique)
&rst
ixpk= 2242, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 787, 788,
&end
#
# 55 ASP HN 52 TYR HB+ 4.5 (# 2243:20 Unique)
&rst
ixpk= 2243, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 787, 788,
&end
#
# 52 TYR HN 52 TYR HB- 5.5 (# 2246:20 Unique)
&rst
ixpk= 2246, nxpk= 20, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 787, 788,
&end
#
# 54 ALA HN 52 TYR HB+ 5.5 (# 2249:20 Unique)
&rst
ixpk= 2249, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 787, 788,
&end
#
# 52 TYR HD 52 TYR HB+ 3.5 (# 2250:20 Unique)
&rst
ixpk= 2250, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 791, 800,
igr2= 787, 788,
&end
#
# 54 ALA MB 52 TYR HB- 4.5 (# 2253:20 Unique)
&rst
ixpk= 2253, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 825, 826, 827,
igr2= 787, 788,
&end
#
# 52 TYR HD 52 TYR HB- 3.5 (# 2255:20 Unique)
&rst
ixpk= 2255, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 791, 800,
igr2= 787, 788,
&end
#
# 55 ASP HN 52 TYR HB- 4.5 (# 2256:20 Unique)
&rst
ixpk= 2256, nxpk= 20, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 787, 788,
&end
#
# 52 TYR HA 52 TYR HB+ 4.5 (# 2258:20 Unique)
&rst
ixpk= 2258, nxpk= 20, iat= 785, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 787, 788,
&end
#
# 54 ALA HN 52 TYR HB- 5.5 (# 2261:20 Unique)
&rst
ixpk= 2261, nxpk= 20, iat= 821, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 787, 788,
&end
#
# 52 TYR HA 52 TYR HB- 3.5 (# 2264:20 Unique)
&rst
ixpk= 2264, nxpk= 20, iat= 785, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 787, 788,
&end
#
# 67 GLN HG+ 63 ASP HB2 5.5 (# 2265:20 Unique)
&rst
ixpk= 2265, nxpk= 20, iat= -1, 955, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1026,1027,
&end
#
# 47 TYR HD 20 PHE HB- 7.0 (# 2268:20 Unique)
&rst
ixpk= 2268, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 699, 708,
igr2= 271, 272,
&end
#
# 99 PRO HB- 93 TYR HB- 5.5 (# 2269:20 Unique)
&rst
ixpk= 2269, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1489,1490,
igr2=1399,1400,
&end
#
# 0 AMB 20-2:2275 93 TYR HB- 5.5 (# 2275:20 Single)
&rst
ixpk= 2275, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1403,1412,1860,1861,
igr2=1399,1400,
&end
#
# 0 AMB 20-2:2276 63 ASP HB2 4.5 (# 2276:20 Single)
&rst
ixpk= 2276, nxpk= 20, iat= -1, 955, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 919, 946, 947,
&end
#
# 93 TYR HA 93 TYR HB+ 5.5 (# 2282:20 Unique)
&rst
ixpk= 2282, nxpk= 20, iat=1397, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1399,1400,
&end
#
# 93 TYR HA 93 TYR HB- 5.5 (# 2283:20 Unique)
&rst
ixpk= 2283, nxpk= 20, iat=1397, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1399,1400,
&end
#
# 94 SER HN 93 TYR HB- 5.5 (# 2284:20 Unique)
&rst
ixpk= 2284, nxpk= 20, iat=1416, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1399,1400,
&end
#
# 0 AMB 20-2:2285 0 AMB 20-1:2285 4.5 (# 2285:20 Double)
&rst
ixpk= 2285, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1403,1412,1860,1861,
igr2=1399,1400,1399,1400,
&end
#
# 66 LYS HE+ 63 ASP HB3 4.5 (# 2286:20 Unique)
&rst
ixpk= 2286, nxpk= 20, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1010,1011,
&end
#
# 64 MET ME 63 ASP HB3 5.5 (# 2287:20 Unique)
&rst
ixpk= 2287, nxpk= 20, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 974, 975, 976,
&end
#
# 64 MET ME 63 ASP HB3 5.5 (# 2288:20 Unique)
&rst
ixpk= 2288, nxpk= 20, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 974, 975, 976,
&end
#
# 63 ASP HA 63 ASP HB3 3.5 (# 2289:20 Unique)
&rst
ixpk= 2289, nxpk= 20, iat= 953, 956, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 21 LYS HN 20 PHE HB- 5.5 (# 2291:20 Unique)
&rst
ixpk= 2291, nxpk= 20, iat= 287, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 271, 272,
&end
#
# 63 ASP HA 63 ASP HB2 2.8 (# 2292:20 Unique)
&rst
ixpk= 2292, nxpk= 20, iat= 953, 955, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 60 VAL HA 63 ASP HB2 4.5 (# 2293:20 Unique)
&rst
ixpk= 2293, nxpk= 20, iat= 919, 955, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 63 ASP HN 63 ASP HB3 2.8 (# 2294:20 Unique)
&rst
ixpk= 2294, nxpk= 20, iat= 951, 956, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 64 MET HG- 63 ASP HB3 5.5 (# 2295:20 Unique)
&rst
ixpk= 2295, nxpk= 20, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 970, 971,
&end
#
# 64 MET ME 63 ASP HB2 4.5 (# 2297:20 Unique)
&rst
ixpk= 2297, nxpk= 20, iat= -1, 955, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 974, 975, 976,
&end
#
# 60 VAL HA 63 ASP HB3 3.5 (# 2298:20 Unique)
&rst
ixpk= 2298, nxpk= 20, iat= 919, 956, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 20 PHE HA 20 PHE HB- 4.5 (# 2299:20 Unique)
&rst
ixpk= 2299, nxpk= 20, iat= 269, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 271, 272,
&end
#
# 64 MET HN 63 ASP HB3 3.5 (# 2300:20 Unique)
&rst
ixpk= 2300, nxpk= 20, iat= 963, 956, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 63 ASP HN 63 ASP HB2 3.5 (# 2301:20 Unique)
&rst
ixpk= 2301, nxpk= 20, iat= 951, 955, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HN 63 ASP HB2 4.5 (# 2302:20 Unique)
&rst
ixpk= 2302, nxpk= 20, iat= 963, 955, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 60 VAL MGX 63 ASP HB3 5.5 (# 2308:20 Unique)
&rst
ixpk= 2308, nxpk= 20, iat= -1, 956, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 51 GLU HA 20 PHE HB+ 5.5 (# 2311:20 Unique)
&rst
ixpk= 2311, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 271, 272,
&end
#
# 51 GLU HA 20 PHE HB+ 5.5 (# 2312:20 Unique)
&rst
ixpk= 2312, nxpk= 20, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 271, 272,
&end
#
# 58 ASP HA 58 ASP HB+ 3.5 (# 2313:20 Unique)
&rst
ixpk= 2313, nxpk= 20, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 887, 888,
&end
#
# 58 ASP HA 58 ASP HB- 2.8 (# 2314:20 Unique)
&rst
ixpk= 2314, nxpk= 20, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 887, 888,
&end
#
# 58 ASP HN 58 ASP HB+ 2.8 (# 2315:20 Unique)
&rst
ixpk= 2315, nxpk= 20, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 887, 888,
&end
#
# 55 ASP HA 58 ASP HB+ 4.5 (# 2316:20 Unique)
&rst
ixpk= 2316, nxpk= 20, iat= 833, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 887, 888,
&end
#
# 20 PHE HA 20 PHE HB+ 5.5 (# 2317:20 Unique)
&rst
ixpk= 2317, nxpk= 20, iat= 269, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 271, 272,
&end
#
# 59 LYS HN 58 ASP HB+ 3.5 (# 2320:20 Unique)
&rst
ixpk= 2320, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 887, 888,
&end
#
# 59 LYS HN 58 ASP HB- 3.5 (# 2321:20 Unique)
&rst
ixpk= 2321, nxpk= 20, iat= 895, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 887, 888,
&end
#
# 58 ASP HN 58 ASP HB- 3.5 (# 2322:20 Unique)
&rst
ixpk= 2322, nxpk= 20, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 887, 888,
&end
#
# 0 AMB 20-2:2326 125 TYR HB- 4.5 (# 2326:20 Single)
&rst
ixpk= 2326, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1390,1391,1886,
igr2=1888,1889,
&end
#
# 0 AMB 20-2:2327 0 AMB 20-1:2327 4.5 (# 2327:20 Double)
&rst
ixpk= 2327, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1390,1391,1886,
igr2=1888,1889,1888,1889,
&end
#
# 125 TYR HD 125 TYR HB+ 4.5 (# 2328:20 Unique)
&rst
ixpk= 2328, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1892,1901,
igr2=1888,1889,
&end
#
# 125 TYR HD 125 TYR HB- 4.5 (# 2329:20 Unique)
&rst
ixpk= 2329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1892,1901,
igr2=1888,1889,
&end
#
# 93 TYR HE 125 TYR HB- 5.5 (# 2332:20 Unique)
&rst
ixpk= 2332, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1405,1410,
igr2=1888,1889,
&end
#
# 125 TYR HN 125 TYR HB- 5.5 (# 2333:20 Unique)
&rst
ixpk= 2333, nxpk= 20, iat=1884, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1888,1889,
&end
#
# 0 AMB 20-2:2342 0 AMB 20-1:2342 5.5 (# 2342:20 Double)
&rst
ixpk= 2342, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1=1124,1125,1390,1391,
igr2=1458,1459,1888,1889,
&end
#
# 75 GLY HA+ 97 TYR HB+ 5.5 (# 2344:20 Unique)
&rst
ixpk= 2344, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1124,1125,
igr2=1458,1459,
&end
#
# 97 TYR HD 97 TYR HB+ 3.5 (# 2348:20 Unique)
&rst
ixpk= 2348, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1462,1471,
igr2=1458,1459,
&end
#
# 0 AMB 20-2:2349 0 AMB 20-1:2349 4.5 (# 2349:20 Double)
&rst
ixpk= 2349, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1454,1129,
igr2=1458,1459,1458,1459,
&end
#
# 74 LEU HN 74 LEU HB3 4.5 (# 2350:20 Unique)
&rst
ixpk= 2350, nxpk= 20, iat=1103,1108, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 75 GLY HA- 97 TYR HB- 3.5 (# 2351:20 Unique)
&rst
ixpk= 2351, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1124,1125,
igr2=1458,1459,
&end
#
# 97 TYR HA 97 TYR HB- 5.5 (# 2352:20 Unique)
&rst
ixpk= 2352, nxpk= 20, iat=1456, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1458,1459,
&end
#
# 97 TYR HD 97 TYR HB- 3.5 (# 2353:20 Unique)
&rst
ixpk= 2353, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1462,1471,
igr2=1458,1459,
&end
#
# 0 AMB 20-2:2354 97 TYR HB- 4.5 (# 2354:20 Single)
&rst
ixpk= 2354, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1454,1129,
igr2=1458,1459,
&end
#
# 74 LEU HA 74 LEU HB2 4.5 (# 2355:20 Unique)
&rst
ixpk= 2355, nxpk= 20, iat=1105,1107, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 74 LEU MDY 74 LEU HB3 3.5 (# 2357:20 Unique)
&rst
ixpk= 2357, nxpk= 20, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 0 AMB 20-2:2358 74 LEU HB3 5.5 (# 2358:20 Single)
&rst
ixpk= 2358, nxpk= 20, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1510,1511, 617, 618,1081,1082,
&end
#
# 74 LEU HA 74 LEU HB3 3.5 (# 2359:20 Unique)
&rst
ixpk= 2359, nxpk= 20, iat=1105,1108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU HG 74 LEU HB2 3.5 (# 2360:20 Unique)
&rst
ixpk= 2360, nxpk= 20, iat=1110,1107, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU HG 74 LEU HB3 3.5 (# 2361:20 Unique)
&rst
ixpk= 2361, nxpk= 20, iat=1110,1108, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 97 TYR HA 97 TYR HB+ 3.5 (# 2364:20 Unique)
&rst
ixpk= 2364, nxpk= 20, iat=1456, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1458,1459,
&end
#
# 74 LEU HN 74 LEU HB2 4.5 (# 2365:20 Unique)
&rst
ixpk= 2365, nxpk= 20, iat=1103,1107, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 74 LEU MDX 74 LEU HB3 2.8 (# 2366:20 Unique)
&rst
ixpk= 2366, nxpk= 20, iat= -1,1108, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 0 AMB 20-2:2367 74 LEU HB2 2.8 (# 2367:20 Single)
&rst
ixpk= 2367, nxpk= 20, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359,
360, 361,
&end
#
# 45 ARG HE 43 ILE HB 4.5 (# 2368:20 Unique)
&rst
ixpk= 2368, nxpk= 20, iat= 673, 629, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:2371 43 ILE HB 5.5 (# 2371:20 Single)
&rst
ixpk= 2371, nxpk= 20, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 667, 668, 369,
&end
#
# 0 AMB 20-2:2372 0 AMB 20-1:2372 4.5 (# 2372:20 Double)
&rst
ixpk= 2372, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1110, 598, 599,
igr2=1107, 74,
&end
#
# 43 ILE QD1 43 ILE HB 3.5 (# 2373:20 Unique)
&rst
ixpk= 2373, nxpk= 20, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 638, 639, 640,
&end
#
# 11 ASP HA 43 ILE HB 4.5 (# 2376:20 Unique)
&rst
ixpk= 2376, nxpk= 20, iat= 152, 629, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 43 ILE HA 43 ILE HB 3.5 (# 2377:20 Unique)
&rst
ixpk= 2377, nxpk= 20, iat= 627, 629, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 43 ILE QG2 43 ILE HB 2.8 (# 2378:20 Unique)
&rst
ixpk= 2378, nxpk= 20, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 631, 632, 633,
&end
#
# 44 VAL HN 43 ILE HB 3.5 (# 2379:20 Unique)
&rst
ixpk= 2379, nxpk= 20, iat= 644, 629, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 43 ILE HG1+ 43 ILE HB 4.5 (# 2381:20 Unique)
&rst
ixpk= 2381, nxpk= 20, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 635, 636,
&end
#
# 43 ILE HG1- 43 ILE HB 3.5 (# 2382:20 Unique)
&rst
ixpk= 2382, nxpk= 20, iat= -1, 629, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 635, 636,
&end
#
# 41 LYS HG- 6 LEU HB3 5.5 (# 2383:20 Unique)
&rst
ixpk= 2383, nxpk= 20, iat= -1, 74, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 595, 596,
&end
#
# 8 LEU HN 5 ASP HB+ 5.5 (# 2384:20 Unique)
&rst
ixpk= 2384, nxpk= 20, iat= 98, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 61, 62,
&end
#
# 6 LEU MDY 6 LEU HB3 3.5 (# 2385:20 Unique)
&rst
ixpk= 2385, nxpk= 20, iat= -1, 74, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 5 ASP HN 5 ASP HB+ 3.5 (# 2386:20 Unique)
&rst
ixpk= 2386, nxpk= 20, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 61, 62,
&end
#
# 4 ALA HA 5 ASP HB- 5.5 (# 2387:20 Unique)
&rst
ixpk= 2387, nxpk= 20, iat= 49, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 61, 62,
&end
#
# 0 AMB 20-2:2389 6 LEU HB3 4.5 (# 2389:20 Single)
&rst
ixpk= 2389, nxpk= 20, iat= -1, 74, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 130, 131, 132, 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 20-2:2390 0 AMB 20-1:2390 4.5 (# 2390:20 Double)
&rst
ixpk= 2390, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1619,1620,1614,
igr2= 154, 155, 154, 155,
&end
#
# 11 ASP HA 11 ASP HB+ 3.5 (# 2391:20 Unique)
&rst
ixpk= 2391, nxpk= 20, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 154, 155,
&end
#
# 79 ILE HN 79 ILE HB 4.5 (# 2392:20 Unique)
&rst
ixpk= 2392, nxpk= 20, iat=1167,1171, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 11 ASP HA 11 ASP HB- 3.5 (# 2394:20 Unique)
&rst
ixpk= 2394, nxpk= 20, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 154, 155,
&end
#
# 12 VAL HN 11 ASP HB+ 4.5 (# 2395:20 Unique)
&rst
ixpk= 2395, nxpk= 20, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 154, 155,
&end
#
# 0 AMB 20-2:2396 0 AMB 20-1:2396 3.5 (# 2396:20 Double)
&rst
ixpk= 2396, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1619,1620, 105,
igr2= 154, 155, 61, 62,
&end
#
# 12 VAL MGX 11 ASP HB- 3.5 (# 2399:20 Unique)
&rst
ixpk= 2399, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 168, 169, 170, 172, 173, 174,
igr2= 154, 155,
&end
#
# 108 LYS HD- 11 ASP HB- 5.5 (# 2400:20 Unique)
&rst
ixpk= 2400, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1619,1620,
igr2= 154, 155,
&end
#
# 8 LEU MDX 5 ASP HB+ 3.5 (# 2402:20 Unique)
&rst
ixpk= 2402, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 61, 62,
&end
#
# 5 ASP HN 5 ASP HB- 3.5 (# 2404:20 Unique)
&rst
ixpk= 2404, nxpk= 20, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 61, 62,
&end
#
# 12 VAL MGX 11 ASP HB+ 3.5 (# 2405:20 Unique)
&rst
ixpk= 2405, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 168, 169, 170, 172, 173, 174,
igr2= 154, 155,
&end
#
# 5 ASP HA 5 ASP HB- 2.8 (# 2406:20 Unique)
&rst
ixpk= 2406, nxpk= 20, iat= 59, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 61, 62,
&end
#
# 5 ASP HA 5 ASP HB+ 3.5 (# 2407:20 Unique)
&rst
ixpk= 2407, nxpk= 20, iat= 59, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 61, 62,
&end
#
# 12 VAL HN 11 ASP HB+ 5.5 (# 2408:20 Unique)
&rst
ixpk= 2408, nxpk= 20, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 154, 155,
&end
#
# 79 ILE HG1- 79 ILE HB 5.5 (# 2410:20 Unique)
&rst
ixpk= 2410, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1177,1178,
&end
#
# 0 AMB 20-2:2412 0 AMB 20-1:2412 4.5 (# 2412:20 Double)
&rst
ixpk= 2412, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1619,1620,1614,
igr2= 154, 155, 154, 155,
&end
#
# 6 LEU HN 5 ASP HB- 5.5 (# 2413:20 Unique)
&rst
ixpk= 2413, nxpk= 20, iat= 69, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 61, 62,
&end
#
# 79 ILE QD1 79 ILE HB 4.5 (# 2414:20 Unique)
&rst
ixpk= 2414, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1180,1181,1182,
&end
#
# 8 LEU HG 5 ASP HB+ 3.5 (# 2416:20 Unique)
&rst
ixpk= 2416, nxpk= 20, iat= 105, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 61, 62,
&end
#
# 50 ALA HA 55 ASP HB2 5.5 (# 2418:20 Unique)
&rst
ixpk= 2418, nxpk= 20, iat= 760, 835, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:2419 0 AMB 20-1:2419 4.5 (# 2419:20 Double)
&rst
ixpk= 2419, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.02, r4= 8.52,
igr1= 107, 108, 109, 111, 112, 113, 595, 596,
igr2= 61, 62, 154, 155,
&end
#
# 6 LEU HN 6 LEU HB3 4.5 (# 2421:20 Unique)
&rst
ixpk= 2421, nxpk= 20, iat= 69, 74, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 6 LEU MDX 6 LEU HB2 2.8 (# 2422:20 Unique)
&rst
ixpk= 2422, nxpk= 20, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HA 6 LEU HB3 3.5 (# 2423:20 Unique)
&rst
ixpk= 2423, nxpk= 20, iat= 71, 74, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU HN 6 LEU HB2 4.5 (# 2424:20 Unique)
&rst
ixpk= 2424, nxpk= 20, iat= 69, 73, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 50 ALA MB 55 ASP HB3 3.5 (# 2426:20 Unique)
&rst
ixpk= 2426, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 762, 763, 764,
&end
#
# 6 LEU HA 6 LEU HB2 3.5 (# 2427:20 Unique)
&rst
ixpk= 2427, nxpk= 20, iat= 71, 73, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 12 VAL HN 11 ASP HB- 5.5 (# 2428:20 Unique)
&rst
ixpk= 2428, nxpk= 20, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 154, 155,
&end
#
# 6 LEU MDY 6 LEU HB2 4.5 (# 2430:20 Unique)
&rst
ixpk= 2430, nxpk= 20, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 20-2:2431 79 ILE HB 3.5 (# 2431:20 Single)
&rst
ixpk= 2431, nxpk= 20, iat= -1,1171, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1=1177,1178,1173,1174,1175,
&end
#
# 41 LYS HG+ 6 LEU HB2 5.5 (# 2432:20 Unique)
&rst
ixpk= 2432, nxpk= 20, iat= -1, 73, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 595, 596,
&end
#
# 0 AMB 20-2:2435 55 ASP HB3 4.5 (# 2435:20 Single)
&rst
ixpk= 2435, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 751, 793, 798,
&end
#
# 52 TYR HE 55 ASP HB2 3.5 (# 2437:20 Unique)
&rst
ixpk= 2437, nxpk= 20, iat= -1, 835, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 793, 798,
&end
#
# 55 ASP HA 55 ASP HB3 4.5 (# 2438:20 Unique)
&rst
ixpk= 2438, nxpk= 20, iat= 833, 836, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 6 LEU HN 6 LEU HB2 4.5 (# 2439:20 Unique)
&rst
ixpk= 2439, nxpk= 20, iat= 69, 73, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 51 GLU HN 55 ASP HB3 5.5 (# 2441:20 Unique)
&rst
ixpk= 2441, nxpk= 20, iat= 768, 836, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 8 LEU MDY 5 ASP HB- 4.5 (# 2442:20 Unique)
&rst
ixpk= 2442, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 61, 62,
&end
#
# 0 AMB 20-2:2444 55 ASP HB3 3.5 (# 2444:20 Single)
&rst
ixpk= 2444, nxpk= 20, iat= -1, 836, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 843, 831,
&end
#
# 50 ALA MB 55 ASP HB2 3.5 (# 2448:20 Unique)
&rst
ixpk= 2448, nxpk= 20, iat= -1, 835, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 762, 763, 764,
&end
#
# 55 ASP HN 55 ASP HB2 3.5 (# 2449:20 Unique)
&rst
ixpk= 2449, nxpk= 20, iat= 831, 835, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 7 ALA HN 6 LEU HB2 5.5 (# 2450:20 Unique)
&rst
ixpk= 2450, nxpk= 20, iat= 88, 73, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 55 ASP HA 55 ASP HB2 3.5 (# 2451:20 Unique)
&rst
ixpk= 2451, nxpk= 20, iat= 833, 835, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 5 ASP HB+ 8 LEU HB+ 5.5 (# 2452:20 Unique)
&rst
ixpk= 2452, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 61, 62,
igr2= 102, 103,
&end
#
# 7 ALA HN 6 LEU HB2 5.5 (# 2453:20 Unique)
&rst
ixpk= 2453, nxpk= 20, iat= 88, 73, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:2454 6 LEU HB3 5.5 (# 2454:20 Single)
&rst
ixpk= 2454, nxpk= 20, iat= -1, 74, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 601, 602, 61, 62,
&end
#
# 9 ILE HG1- 8 LEU HB+ 4.5 (# 2455:20 Unique)
&rst
ixpk= 2455, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 127, 128,
igr2= 102, 103,
&end
#
# 8 LEU MDY 8 LEU HB- 3.5 (# 2458:20 Unique)
&rst
ixpk= 2458, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 102, 103,
&end
#
# 0 AMB 20-2:2460 8 LEU HB- 3.5 (# 2460:20 Single)
&rst
ixpk= 2460, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 98, 117,
igr2= 102, 103,
&end
#
# 8 LEU MDX 8 LEU HB+ 2.8 (# 2461:20 Unique)
&rst
ixpk= 2461, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 102, 103,
&end
#
# 8 LEU MDX 8 LEU HB- 2.8 (# 2462:20 Unique)
&rst
ixpk= 2462, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 102, 103,
&end
#
# 8 LEU HA 8 LEU HB- 3.5 (# 2463:20 Unique)
&rst
ixpk= 2463, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 102, 103,
&end
#
# 0 AMB 20-2:2464 0 AMB 20-1:2464 2.8 (# 2464:20 Double)
&rst
ixpk= 2464, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 98, 117,
igr2= 102, 103, 102, 103,
&end
#
# 8 LEU HA 8 LEU HB+ 3.5 (# 2465:20 Unique)
&rst
ixpk= 2465, nxpk= 20, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 102, 103,
&end
#
# 8 LEU MDY 8 LEU HB+ 3.5 (# 2466:20 Unique)
&rst
ixpk= 2466, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 107, 108, 109, 111, 112, 113,
igr2= 102, 103,
&end
#
# 59 LYS HB+ 59 LYS HE+ 4.5 (# 2473:20 Unique)
&rst
ixpk= 2473, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 899, 900,
igr2= 908, 909,
&end
#
# 13 ASP HA 13 ASP HB2 2.8 (# 2474:20 Unique)
&rst
ixpk= 2474, nxpk= 20, iat= 180, 182, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 45 ARG HD+ 13 ASP HB2 4.5 (# 2475:20 Unique)
&rst
ixpk= 2475, nxpk= 20, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 670, 671,
&end
#
# 49 TRP HZ2 59 LYS HE+ 5.5 (# 2476:20 Unique)
&rst
ixpk= 2476, nxpk= 20, iat= 747, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 908, 909,
&end
#
# 45 ARG HD+ 13 ASP HB3 4.5 (# 2479:20 Unique)
&rst
ixpk= 2479, nxpk= 20, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 670, 671,
&end
#
# 13 ASP HN 13 ASP HB3 5.5 (# 2482:20 Unique)
&rst
ixpk= 2482, nxpk= 20, iat= 178, 183, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 ARG HD- 13 ASP HB3 5.5 (# 2483:20 Unique)
&rst
ixpk= 2483, nxpk= 20, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 670, 671,
&end
#
# 45 ARG HD- 13 ASP HB2 5.5 (# 2485:20 Unique)
&rst
ixpk= 2485, nxpk= 20, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 670, 671,
&end
#
# 87 LYS HG- 87 LYS HE+ 3.5 (# 2487:20 Unique)
&rst
ixpk= 2487, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1300,1301,
igr2=1306,1307,
&end
#
# 0 AMB 20-2:2488 13 ASP HB2 4.5 (# 2488:20 Single)
&rst
ixpk= 2488, nxpk= 20, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 190, 162,
&end
#
# 0 AMB 20-2:2489 0 AMB 20-1:2489 2.8 (# 2489:20 Double)
&rst
ixpk= 2489, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1303,1304,1303,1304,
igr2=1306,1307,1306,1307,
&end
#
# 13 ASP HN 13 ASP HB2 4.5 (# 2491:20 Unique)
&rst
ixpk= 2491, nxpk= 20, iat= 178, 182, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 59 LYS HG+ 59 LYS HE+ 2.8 (# 2492:20 Unique)
&rst
ixpk= 2492, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 902, 903,
igr2= 908, 909,
&end
#
# 87 LYS HG+ 87 LYS HE+ 3.5 (# 2493:20 Unique)
&rst
ixpk= 2493, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1300,1301,
igr2=1306,1307,
&end
#
# 0 AMB 20-2:2495 0 AMB 20-1:2495 2.8 (# 2495:20 Double)
&rst
ixpk= 2495, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1007,1008,1004,1005,
igr2=1010,1011,1010,1011,
&end
#
# 41 LYS HG+ 41 LYS HE+ 4.5 (# 2497:20 Unique)
&rst
ixpk= 2497, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 595, 596,
igr2= 601, 602,
&end
#
# 9 ILE HB 41 LYS HE+ 4.5 (# 2498:20 Unique)
&rst
ixpk= 2498, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 601, 602,
&end
#
# 59 LYS HD+ 59 LYS HE+ 2.8 (# 2500:20 Unique)
&rst
ixpk= 2500, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 905, 906,
igr2= 908, 909,
&end
#
# 0 AMB 20-2:2501 110 LYS HE- 3.5 (# 2501:20 Single)
&rst
ixpk= 2501, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1791,1776,1777,
igr2=1663,1664,
&end
#
# 63 ASP HA 66 LYS HE+ 4.5 (# 2502:20 Unique)
&rst
ixpk= 2502, nxpk= 20, iat= 953, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1010,1011,
&end
#
# 41 LYS HG- 41 LYS HE+ 3.5 (# 2505:20 Unique)
&rst
ixpk= 2505, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 595, 596,
igr2= 601, 602,
&end
#
# 0 AMB 20-2:2506 0 AMB 20-1:2506 5.5 (# 2506:20 Double)
&rst
ixpk= 2506, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 999, 897,
igr2=1010,1011,1010,1011,
&end
#
# 0 AMB 20-2:2507 0 AMB 20-1:2507 4.5 (# 2507:20 Double)
&rst
ixpk= 2507, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1001,1002,1791,
igr2=1010,1011,1663,1664,
&end
#
# 0 AMB 20-2:2508 41 LYS HE- 4.5 (# 2508:20 Single)
&rst
ixpk= 2508, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 74, 635, 636,
igr2= 601, 602,
&end
#
# 41 LYS HG+ 41 LYS HE- 4.5 (# 2509:20 Unique)
&rst
ixpk= 2509, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 595, 596,
igr2= 601, 602,
&end
#
# 0 AMB 20-2:2510 41 LYS HE- 3.5 (# 2510:20 Single)
&rst
ixpk= 2510, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 631, 632, 633, 123, 124, 125,
igr2= 601, 602,
&end
#
# 27 VAL MGY 41 LYS HE- 3.5 (# 2511:20 Unique)
&rst
ixpk= 2511, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 414, 415, 416, 418, 419, 420,
igr2= 601, 602,
&end
#
# 41 LYS HD+ 41 LYS HE+ 4.5 (# 2512:20 Unique)
&rst
ixpk= 2512, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 598, 599,
igr2= 601, 602,
&end
#
# 0 AMB 20-2:2515 0 AMB 20-1:2515 2.8 (# 2515:20 Double)
&rst
ixpk= 2515, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1004,1005, 614, 615,
igr2=1010,1011,1622,1623,
&end
#
# 9 ILE HB 41 LYS HE- 3.5 (# 2517:20 Unique)
&rst
ixpk= 2517, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 601, 602,
&end
#
# 0 AMB 20-2:2518 13 ASP HB3 5.5 (# 2518:20 Single)
&rst
ixpk= 2518, nxpk= 20, iat= -1, 183, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 190, 162,
&end
#
# 0 AMB 20-2:2520 0 AMB 20-1:2520 3.5 (# 2520:20 Double)
&rst
ixpk= 2520, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1654,1655,1660,1661,
igr2=1663,1664,1663,1664,
&end
#
# 0 AMB 20-2:2521 0 AMB 20-1:2521 3.5 (# 2521:20 Double)
&rst
ixpk= 2521, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1=1657,1658,1616,1617,1619,1620,1660,1661,
igr2=1663,1664,1622,1623,1622,1623,
&end
#
# 110 LYS HB- 110 LYS HE+ 5.5 (# 2522:20 Unique)
&rst
ixpk= 2522, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1654,1655,
igr2=1663,1664,
&end
#
# 9 ILE HB 41 LYS HE+ 5.5 (# 2523:20 Unique)
&rst
ixpk= 2523, nxpk= 20, iat= 121, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 601, 602,
&end
#
# 0 AMB 20-2:2524 0 AMB 20-1:2524 4.5 (# 2524:20 Double)
&rst
ixpk= 2524, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1791,1776,1777,
igr2=1663,1664,1663,1664,
&end
#
# 0 AMB 20-2:2525 0 AMB 20-1:2525 4.5 (# 2525:20 Double)
&rst
ixpk= 2525, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1=1657,1658,1004,1005,
igr2=1663,1664,1010,1011,
&end
#
# 41 LYS HD- 41 LYS HE+ 4.5 (# 2526:20 Unique)
&rst
ixpk= 2526, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 598, 599,
igr2= 601, 602,
&end
#
# 0 AMB 20-2:2527 0 AMB 20-1:2527 3.5 (# 2527:20 Double)
&rst
ixpk= 2527, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 631, 632, 633, 123, 124, 125,
igr2= 601, 602, 601, 602,
&end
#
# 0 AMB 20-2:2528 0 AMB 20-1:2528 2.8 (# 2528:20 Double)
&rst
ixpk= 2528, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1657,1658,1660,1661,
igr2=1663,1664,1663,1664,
&end
#
# 110 LYS HG- 110 LYS HE+ 3.5 (# 2529:20 Unique)
&rst
ixpk= 2529, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1657,1658,
igr2=1663,1664,
&end
#
# 0 AMB 20-2:2530 0 AMB 20-1:2530 3.5 (# 2530:20 Double)
&rst
ixpk= 2530, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1=1654,1655,1660,1661, 614, 615,
igr2=1663,1664,1622,1623,
&end
#
# 0 AMB 20-2:2533 0 AMB 20-1:2533 5.5 (# 2533:20 Double)
&rst
ixpk= 2533, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84,
igr1= 770, 897,1684,1611,
igr2= 300, 301, 908, 909,1695,1696,
&end
#
# 110 LYS HD+ 110 LYS HE- 3.5 (# 2534:20 Unique)
&rst
ixpk= 2534, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1660,1661,
igr2=1663,1664,
&end
#
# 12 VAL HB 112 LYS HE+ 5.5 (# 2535:20 Unique)
&rst
ixpk= 2535, nxpk= 20, iat= 166, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1695,1696,
&end
#
# 117 GLU HA 110 LYS HE+ 5.5 (# 2536:20 Unique)
&rst
ixpk= 2536, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1663,1664,
&end
#
# 117 GLU HA 110 LYS HE- 5.5 (# 2537:20 Unique)
&rst
ixpk= 2537, nxpk= 20, iat=1774, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1663,1664,
&end
#
# 0 AMB 20-2:2538 0 AMB 20-1:2538 5.5 (# 2538:20 Double)
&rst
ixpk= 2538, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.59, r4=13.09,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799, 168, 169, 170, 172, 173, 174, 355, 356,
357, 359, 360, 361,
igr2=1663,1664,1622,1623,1622,1623,
&end
#
# 0 AMB 20-2:2539 110 LYS HE- 5.5 (# 2539:20 Single)
&rst
ixpk= 2539, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1586,1587,1588,1809,1810,1811,
igr2=1663,1664,
&end
#
# 104 ILE QG2 108 LYS HE+ 3.5 (# 2540:20 Unique)
&rst
ixpk= 2540, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1556,1557,1558,
igr2=1622,1623,
&end
#
# 0 AMB 20-2:2541 0 AMB 20-1:2541 5.5 (# 2541:20 Double)
&rst
ixpk= 2541, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=12.59, r4=13.09,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799, 168, 169, 170, 172, 173, 174, 355, 356,
357, 359, 360, 361,
igr2=1663,1664,1622,1623,1622,1623,
&end
#
# 108 LYS HD- 108 LYS HE+ 3.5 (# 2542:20 Unique)
&rst
ixpk= 2542, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1619,1620,
igr2=1622,1623,
&end
#
# 12 VAL MGY 112 LYS HE+ 5.5 (# 2544:20 Unique)
&rst
ixpk= 2544, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1695,1696,
&end
#
# 0 AMB 20-2:2546 0 AMB 20-1:2546 3.5 (# 2546:20 Double)
&rst
ixpk= 2546, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 614, 615, 775, 776,1613, 617, 618, 772, 773,
igr2=1622,1623, 300, 301,
&end
#
# 0 AMB 20-2:2548 0 AMB 20-1:2548 3.5 (# 2548:20 Double)
&rst
ixpk= 2548, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1556,1557,1558, 168, 169, 170, 172, 173, 174,
igr2=1622,1623,1695,1696,
&end
#
# 42 GLU HN 108 LYS HE+ 5.5 (# 2549:20 Unique)
&rst
ixpk= 2549, nxpk= 20, iat= 610, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1622,1623,
&end
#
# 0 AMB 20-2:2552 0 AMB 20-1:2552 3.5 (# 2552:20 Double)
&rst
ixpk= 2552, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1692,1693, 297, 298,1300,1301,
igr2=1695,1696, 300, 301,1306,1307,
&end
#
# 0 AMB 20-2:2553 0 AMB 20-1:2553 5.5 (# 2553:20 Double)
&rst
ixpk= 2553, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1= 154, 155,1153,1154,
igr2=1695,1696, 300, 301,
&end
#
# 0 AMB 20-2:2554 0 AMB 20-1:2554 3.5 (# 2554:20 Double)
&rst
ixpk= 2554, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1619,1620,1692,1693, 297, 298,
igr2=1622,1623,1695,1696, 300, 301,
&end
#
# 0 AMB 20-2:2555 112 LYS HE- 2.8 (# 2555:20 Single)
&rst
ixpk= 2555, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1=1689,1690, 168, 169, 170, 172, 173, 174,
igr2=1695,1696,
&end
#
# 0 AMB 20-2:2556 0 AMB 20-1:2556 3.5 (# 2556:20 Double)
&rst
ixpk= 2556, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1692,1693, 297, 298,
igr2=1695,1696, 300, 301,
&end
#
# 0 AMB 20-2:2557 0 AMB 20-1:2557 3.5 (# 2557:20 Double)
&rst
ixpk= 2557, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1692,1693, 297, 298,
igr2=1695,1696, 300, 301,
&end
#
# 0 AMB 20-2:2562 0 AMB 20-1:2562 2.8 (# 2562:20 Double)
&rst
ixpk= 2562, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49,
igr1=1689,1690, 168, 169, 170, 172, 173, 174,
igr2=1695,1696,1695,1696,
&end
#
# 0 AMB 20-2:2564 0 AMB 20-1:2564 3.5 (# 2564:20 Double)
&rst
ixpk= 2564, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27,
igr1=1147,1148, 257, 258, 259,
igr2=1153,1154,1153,1154,
&end
#
# 78 ARG HG+ 78 ARG HD+ 4.5 (# 2565:20 Unique)
&rst
ixpk= 2565, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1150,1151,
igr2=1153,1154,
&end
#
# 21 LYS HA 78 ARG HD+ 5.5 (# 2566:20 Unique)
&rst
ixpk= 2566, nxpk= 20, iat= 289, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1153,1154,
&end
#
# 0 AMB 20-2:2568 78 ARG HD- 2.8 (# 2568:20 Single)
&rst
ixpk= 2568, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61,
igr1=1147,1148, 257, 258, 259,
igr2=1153,1154,
&end
#
# 0 AMB 20-2:2571 0 AMB 20-1:2571 3.5 (# 2571:20 Double)
&rst
ixpk= 2571, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1=1150,1151,1150,1151,
igr2=1153,1154, 300, 301,
&end
#
# 78 ARG HD- 21 LYS HA 7.0 (# 2572:20)
&rst
ixpk= 2572, nxpk= 20, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1153,1154,
&end
#
# 78 ARG HB- 78 ARG HD+ 5.5 (# 2573:20 Unique)
&rst
ixpk= 2573, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1147,1148,
igr2=1153,1154,
&end
#
# 78 ARG HG+ 78 ARG HD+ 4.5 (# 2574:20 Unique)
&rst
ixpk= 2574, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1150,1151,
igr2=1153,1154,
&end
#
# 78 ARG HG+ 78 ARG HD+ 4.5 (# 2575:20 Unique)
&rst
ixpk= 2575, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1150,1151,
igr2=1153,1154,
&end
#
# 124 GLY HA- 123 ASP HB+ 5.5 (# 2576:20 Unique)
&rst
ixpk= 2576, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1879,1880,
igr2=1869,1870,
&end
#
# 97 TYR HB+ 75 GLY HA+ 5.5 (# 2577:20 Unique)
&rst
ixpk= 2577, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1458,1459,
igr2=1124,1125,
&end
#
# 14 ILE QG2 14 ILE HB 2.8 (# 2580:20 Unique)
&rst
ixpk= 2580, nxpk= 20, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 196, 197, 198,
&end
#
# 123 ASP HA 123 ASP HB+ 2.8 (# 2581:20 Unique)
&rst
ixpk= 2581, nxpk= 20, iat=1867, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1869,1870,
&end
#
# 14 ILE HA 14 ILE HB 4.5 (# 2582:20 Unique)
&rst
ixpk= 2582, nxpk= 20, iat= 192, 194, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 14 ILE HA 14 ILE HB 4.5 (# 2583:20 Unique)
&rst
ixpk= 2583, nxpk= 20, iat= 192, 194, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 24 LEU HA 25 ILE HB 5.5 (# 2586:20 Unique)
&rst
ixpk= 2586, nxpk= 20, iat= 348, 369, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 123 ASP HN 123 ASP HB+ 3.5 (# 2587:20 Unique)
&rst
ixpk= 2587, nxpk= 20, iat=1865, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1869,1870,
&end
#
# 124 GLY HN 123 ASP HB+ 2.8 (# 2589:20 Unique)
&rst
ixpk= 2589, nxpk= 20, iat=1877, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1869,1870,
&end
#
# 76 GLY HN 75 GLY HA+ 4.5 (# 2590:20 Unique)
&rst
ixpk= 2590, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1124,1125,
&end
#
# 121 ALA MB 123 ASP HB+ 3.5 (# 2591:20 Unique)
&rst
ixpk= 2591, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1845,1846,1847,
igr2=1869,1870,
&end
#
# 100 ALA HA 75 GLY HA- 4.5 (# 2592:20 Unique)
&rst
ixpk= 2592, nxpk= 20, iat=1498, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1124,1125,
&end
#
# 76 GLY HN 75 GLY HA- 4.5 (# 2593:20 Unique)
&rst
ixpk= 2593, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1124,1125,
&end
#
# 75 GLY HN 75 GLY HA+ 3.5 (# 2597:20 Unique)
&rst
ixpk= 2597, nxpk= 20, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1124,1125,
&end
#
# 75 GLY HN 75 GLY HA- 4.5 (# 2598:20 Unique)
&rst
ixpk= 2598, nxpk= 20, iat=1122, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1124,1125,
&end
#
# 100 ALA MB 75 GLY HA+ 3.5 (# 2599:20 Unique)
&rst
ixpk= 2599, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1500,1501,1502,
igr2=1124,1125,
&end
#
# 76 GLY HN 75 GLY HA+ 4.5 (# 2600:20 Unique)
&rst
ixpk= 2600, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1124,1125,
&end
#
# 76 GLY HN 75 GLY HA- 4.5 (# 2602:20 Unique)
&rst
ixpk= 2602, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1124,1125,
&end
#
# 100 ALA MB 75 GLY HA- 5.5 (# 2603:20 Unique)
&rst
ixpk= 2603, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1500,1501,1502,
igr2=1124,1125,
&end
#
# 97 TYR HB- 75 GLY HA- 5.5 (# 2604:20 Unique)
&rst
ixpk= 2604, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1458,1459,
igr2=1124,1125,
&end
#
# 25 ILE HA 25 ILE HB 4.5 (# 2605:20 Unique)
&rst
ixpk= 2605, nxpk= 20, iat= 367, 369, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 97 TYR HB+ 75 GLY HA- 3.5 (# 2606:20 Unique)
&rst
ixpk= 2606, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1458,1459,
igr2=1124,1125,
&end
#
# 100 ALA HA 75 GLY HA+ 3.5 (# 2607:20 Unique)
&rst
ixpk= 2607, nxpk= 20, iat=1498, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1124,1125,
&end
#
# 43 ILE HG1+ 25 ILE HB 3.5 (# 2608:20 Unique)
&rst
ixpk= 2608, nxpk= 20, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 635, 636,
&end
#
# 14 ILE HG1- 14 ILE HB 4.5 (# 2609:20 Unique)
&rst
ixpk= 2609, nxpk= 20, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 200, 201,
&end
#
# 100 ALA HA 75 GLY HA- 5.5 (# 2610:20 Unique)
&rst
ixpk= 2610, nxpk= 20, iat=1498, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1124,1125,
&end
#
# 100 ALA HN 75 GLY HA+ 5.5 (# 2612:20 Unique)
&rst
ixpk= 2612, nxpk= 20, iat=1496, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1124,1125,
&end
#
# 43 ILE HG1- 25 ILE HB 3.5 (# 2613:20 Unique)
&rst
ixpk= 2613, nxpk= 20, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 635, 636,
&end
#
# 43 ILE QD1 25 ILE HB 3.5 (# 2614:20 Unique)
&rst
ixpk= 2614, nxpk= 20, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 638, 639, 640,
&end
#
# 25 ILE HN 25 ILE HB 3.5 (# 2615:20 Unique)
&rst
ixpk= 2615, nxpk= 20, iat= 365, 369, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:2616 25 ILE HB 2.8 (# 2616:20 Single)
&rst
ixpk= 2616, nxpk= 20, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 371, 372, 373, 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 20-2:2617 25 ILE HB 5.5 (# 2617:20 Single)
&rst
ixpk= 2617, nxpk= 20, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 629, 614, 615, 974, 975, 976,
&end
#
# 43 ILE HN 25 ILE HB 4.5 (# 2619:20 Unique)
&rst
ixpk= 2619, nxpk= 20, iat= 625, 369, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:2620 0 AMB 20-1:2620 4.5 (# 2620:20 Double)
&rst
ixpk= 2620, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 480, 481, 388, 8, 9,
igr2= 486, 487, 394, 395, 486, 487,
&end
#
# 100 ALA HA 75 GLY HA- 5.5 (# 2622:20 Unique)
&rst
ixpk= 2622, nxpk= 20, iat=1498, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1124,1125,
&end
#
# 26 ARG HG+ 26 ARG HD+ 4.5 (# 2624:20 Unique)
&rst
ixpk= 2624, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 391, 392,
igr2= 394, 395,
&end
#
# 0 AMB 20-2:2627 0 AMB 20-1:2627 4.5 (# 2627:20 Double)
&rst
ixpk= 2627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 480, 481, 389,
igr2= 486, 487, 394, 395,
&end
#
# 26 ARG HG- 26 ARG HD+ 3.5 (# 2628:20 Unique)
&rst
ixpk= 2628, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 391, 392,
igr2= 394, 395,
&end
#
# 32 ARG HG+ 32 ARG HD+ 3.5 (# 2630:20 Unique)
&rst
ixpk= 2630, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 483, 484,
igr2= 486, 487,
&end
#
# 28 HIS HE1 26 ARG HD+ 4.5 (# 2632:20 Unique)
&rst
ixpk= 2632, nxpk= 20, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 394, 395,
&end
#
# 26 ARG HE 26 ARG HD+ 4.5 (# 2638:20 Unique)
&rst
ixpk= 2638, nxpk= 20, iat= 397, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 394, 395,
&end
#
# 28 HIS HD2 70 ASP HB- 5.5 (# 2643:20 Unique)
&rst
ixpk= 2643, nxpk= 20, iat= 437, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1058,1059,
&end
#
# 70 ASP HA 70 ASP HB+ 2.8 (# 2645:20 Unique)
&rst
ixpk= 2645, nxpk= 20, iat=1056, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1058,1059,
&end
#
# 71 CYS HN 70 ASP HB+ 4.5 (# 2650:20 Unique)
&rst
ixpk= 2650, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1058,1059,
&end
#
# 28 HIS HN 70 ASP HB- 5.5 (# 2652:20 Unique)
&rst
ixpk= 2652, nxpk= 20, iat= 424, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1058,1059,
&end
#
# 28 HIS HB3 70 ASP HB- 5.5 (# 2656:20 Unique)
&rst
ixpk= 2656, nxpk= 20, iat= 429, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1058,1059,
&end
#
# 28 HIS HD2 70 ASP HB+ 4.5 (# 2662:20 Unique)
&rst
ixpk= 2662, nxpk= 20, iat= 437, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1058,1059,
&end
#
# 45 ARG HE 45 ARG HD+ 4.5 (# 2665:20 Unique)
&rst
ixpk= 2665, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 47 TYR HE 45 ARG HD- 5.5 (# 2667:20 Unique)
&rst
ixpk= 2667, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 701, 706,
igr2= 670, 671,
&end
#
# 28 HIS HB2 70 ASP HB- 4.5 (# 2668:20 Unique)
&rst
ixpk= 2668, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1058,1059,
&end
#
# 70 ASP HN 70 ASP HB+ 4.5 (# 2669:20 Unique)
&rst
ixpk= 2669, nxpk= 20, iat=1054, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1058,1059,
&end
#
# 28 HIS HB2 70 ASP HB+ 4.5 (# 2670:20 Unique)
&rst
ixpk= 2670, nxpk= 20, iat= 428, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1058,1059,
&end
#
# 70 ASP HN 70 ASP HB- 3.5 (# 2671:20 Unique)
&rst
ixpk= 2671, nxpk= 20, iat=1054, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1058,1059,
&end
#
# 31 PRO HA 70 ASP HB+ 7.0 (# 2672:20 Unique)
&rst
ixpk= 2672, nxpk= 20, iat= 472, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1058,1059,
&end
#
# 70 ASP HA 70 ASP HB- 3.5 (# 2673:20 Unique)
&rst
ixpk= 2673, nxpk= 20, iat=1056, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1058,1059,
&end
#
# 13 ASP HB2 45 ARG HD- 5.5 (# 2674:20 Unique)
&rst
ixpk= 2674, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 670, 671,
&end
#
# 45 ARG HA 45 ARG HD- 4.5 (# 2682:20 Unique)
&rst
ixpk= 2682, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 45 ARG HA 45 ARG HD+ 4.5 (# 2683:20 Unique)
&rst
ixpk= 2683, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 45 ARG HG+ 45 ARG HD- 5.5 (# 2685:20 Unique)
&rst
ixpk= 2685, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 667, 668,
igr2= 670, 671,
&end
#
# 13 ASP HB3 45 ARG HD- 4.5 (# 2686:20 Unique)
&rst
ixpk= 2686, nxpk= 20, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 45 ARG HB3 45 ARG HD+ 4.5 (# 2689:20 Unique)
&rst
ixpk= 2689, nxpk= 20, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 13 ASP HB3 45 ARG HD+ 4.5 (# 2690:20 Unique)
&rst
ixpk= 2690, nxpk= 20, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 0 AMB 20-2:2691 45 ARG HD- 5.5 (# 2691:20 Single)
&rst
ixpk= 2691, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 667, 668, 665,
igr2= 670, 671,
&end
#
# 71 CYS HN 70 ASP HB- 5.5 (# 2693:20 Unique)
&rst
ixpk= 2693, nxpk= 20, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1058,1059,
&end
#
# 13 ASP HN 45 ARG HD- 5.5 (# 2694:20 Unique)
&rst
ixpk= 2694, nxpk= 20, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 670, 671,
&end
#
# 45 ARG HB3 45 ARG HD- 4.5 (# 2695:20 Unique)
&rst
ixpk= 2695, nxpk= 20, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 670, 671,
&end
#
# 13 ASP HB2 45 ARG HD+ 5.5 (# 2696:20 Unique)
&rst
ixpk= 2696, nxpk= 20, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 670, 671,
&end
#
# 45 ARG HE 45 ARG HD- 5.5 (# 2697:20 Unique)
&rst
ixpk= 2697, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 670, 671,
&end
#
# 45 ARG HE 45 ARG HD- 5.5 (# 2698:20 Unique)
&rst
ixpk= 2698, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 670, 671,
&end
#
# 99 PRO HD- 98 GLY HA- 3.5 (# 2708:20 Unique)
&rst
ixpk= 2708, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1483,1484,
igr2=1477,1478,
&end
#
# 99 PRO HD+ 98 GLY HA+ 3.5 (# 2709:20 Unique)
&rst
ixpk= 2709, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1483,1484,
igr2=1477,1478,
&end
#
# 98 GLY HN 98 GLY HA- 4.5 (# 2711:20 Unique)
&rst
ixpk= 2711, nxpk= 20, iat=1475, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1477,1478,
&end
#
# 99 PRO HD- 98 GLY HA+ 3.5 (# 2714:20 Unique)
&rst
ixpk= 2714, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1483,1484,
igr2=1477,1478,
&end
#
# 99 PRO HD+ 98 GLY HA- 3.5 (# 2717:20 Unique)
&rst
ixpk= 2717, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1483,1484,
igr2=1477,1478,
&end
#
# 98 GLY HN 98 GLY HA+ 4.5 (# 2718:20 Unique)
&rst
ixpk= 2718, nxpk= 20, iat=1475, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1477,1478,
&end
#
# 94 SER HB- 76 GLY HA- 4.5 (# 2720:20 Unique)
&rst
ixpk= 2720, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1420,1421,
igr2=1131,1132,
&end
#
# 94 SER HB- 76 GLY HA+ 5.5 (# 2721:20 Unique)
&rst
ixpk= 2721, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1420,1421,
igr2=1131,1132,
&end
#
# 23 VAL HA 76 GLY HA+ 3.5 (# 2726:20 Unique)
&rst
ixpk= 2726, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1131,1132,
&end
#
# 22 TYR HD 22 TYR HB+ 5.5 (# 2727:20 Unique)
&rst
ixpk= 2727, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 317, 326,
igr2= 313, 314,
&end
#
# 100 ALA MB 76 GLY HA+ 5.5 (# 2728:20 Unique)
&rst
ixpk= 2728, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1500,1501,1502,
igr2=1131,1132,
&end
#
# 79 ILE QD1 22 TYR HB+ 4.5 (# 2729:20 Unique)
&rst
ixpk= 2729, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1180,1181,1182,
igr2= 313, 314,
&end
#
# 0 AMB 20-2:2730 0 AMB 20-1:2730 3.5 (# 2730:20 Double)
&rst
ixpk= 2730, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
igr2=1131,1132,1131,1132,
&end
#
# 100 ALA MB 76 GLY HA- 5.5 (# 2731:20 Unique)
&rst
ixpk= 2731, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1500,1501,1502,
igr2=1131,1132,
&end
#
# 23 VAL HA 76 GLY HA- 3.5 (# 2732:20 Unique)
&rst
ixpk= 2732, nxpk= 20, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1131,1132,
&end
#
# 24 LEU HN 76 GLY HA- 5.5 (# 2737:20 Unique)
&rst
ixpk= 2737, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1131,1132,
&end
#
# 0 AMB 20-2:2738 76 GLY HA- 4.5 (# 2738:20 Single)
&rst
ixpk= 2738, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
igr2=1131,1132,
&end
#
# 77 GLY HN 76 GLY HA+ 4.5 (# 2740:20 Unique)
&rst
ixpk= 2740, nxpk= 20, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1131,1132,
&end
#
# 76 GLY HN 76 GLY HA+ 4.5 (# 2742:20 Unique)
&rst
ixpk= 2742, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1131,1132,
&end
#
# 77 GLY HN 76 GLY HA+ 4.5 (# 2743:20 Unique)
&rst
ixpk= 2743, nxpk= 20, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1131,1132,
&end
#
# 22 TYR HA 22 TYR HB+ 3.5 (# 2746:20 Unique)
&rst
ixpk= 2746, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 313, 314,
&end
#
# 24 LEU HN 76 GLY HA+ 5.5 (# 2747:20 Unique)
&rst
ixpk= 2747, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1131,1132,
&end
#
# 22 TYR HE 76 GLY HA- 4.5 (# 2749:20 Unique)
&rst
ixpk= 2749, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 319, 324,
igr2=1131,1132,
&end
#
# 22 TYR HA 22 TYR HB- 3.5 (# 2751:20 Unique)
&rst
ixpk= 2751, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 313, 314,
&end
#
# 23 VAL HN 22 TYR HB- 5.5 (# 2752:20 Unique)
&rst
ixpk= 2752, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 313, 314,
&end
#
# 77 GLY HN 76 GLY HA- 4.5 (# 2753:20 Unique)
&rst
ixpk= 2753, nxpk= 20, iat=1136, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1131,1132,
&end
#
# 23 VAL HN 22 TYR HB+ 4.5 (# 2754:20 Unique)
&rst
ixpk= 2754, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 313, 314,
&end
#
# 79 ILE QD1 22 TYR HB+ 4.5 (# 2755:20 Unique)
&rst
ixpk= 2755, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1180,1181,1182,
igr2= 313, 314,
&end
#
# 102 HIS HD2 24 LEU HB- 5.5 (# 2756:20 Unique)
&rst
ixpk= 2756, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 350, 351,
&end
#
# 79 ILE HG1- 22 TYR HB- 5.5 (# 2757:20 Unique)
&rst
ixpk= 2757, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1177,1178,
igr2= 313, 314,
&end
#
# 79 ILE QD1 22 TYR HB- 4.5 (# 2758:20 Unique)
&rst
ixpk= 2758, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1180,1181,1182,
igr2= 313, 314,
&end
#
# 76 GLY HN 76 GLY HA- 5.5 (# 2759:20 Unique)
&rst
ixpk= 2759, nxpk= 20, iat=1129, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1131,1132,
&end
#
# 0 AMB 20-2:2760 0 AMB 20-1:2760 5.5 (# 2760:20 Double)
&rst
ixpk= 2760, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.99, r4=10.49,
igr1= 196, 197, 198, 650, 651, 652, 654, 655, 656,
igr2= 313, 314, 313, 314,
&end
#
# 23 VAL HN 22 TYR HB- 5.5 (# 2761:20 Unique)
&rst
ixpk= 2761, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 313, 314,
&end
#
# 79 ILE HG1+ 22 TYR HB- 5.5 (# 2762:20 Unique)
&rst
ixpk= 2762, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1177,1178,
igr2= 313, 314,
&end
#
# 22 TYR HD 22 TYR HB+ 5.5 (# 2763:20 Unique)
&rst
ixpk= 2763, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 317, 326,
igr2= 313, 314,
&end
#
# 24 LEU HA 24 LEU HB- 4.5 (# 2765:20 Unique)
&rst
ixpk= 2765, nxpk= 20, iat= 348, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 350, 351,
&end
#
# 24 LEU HN 24 LEU HB+ 3.5 (# 2766:20 Unique)
&rst
ixpk= 2766, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 350, 351,
&end
#
# 102 HIS HD2 24 LEU HB+ 5.5 (# 2767:20 Unique)
&rst
ixpk= 2767, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 350, 351,
&end
#
# 46 GLY HA- 22 TYR HB+ 5.5 (# 2768:20 Unique)
&rst
ixpk= 2768, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 686, 687,
igr2= 313, 314,
&end
#
# 24 LEU HN 24 LEU HB- 4.5 (# 2769:20 Unique)
&rst
ixpk= 2769, nxpk= 20, iat= 346, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 350, 351,
&end
#
# 24 LEU HG 24 LEU HB- 3.5 (# 2771:20 Unique)
&rst
ixpk= 2771, nxpk= 20, iat= 353, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 350, 351,
&end
#
# 0 AMB 20-2:2774 24 LEU HB- 2.8 (# 2774:20 Single)
&rst
ixpk= 2774, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
igr2= 350, 351,
&end
#
# 0 AMB 20-2:2776 0 AMB 20-1:2776 2.8 (# 2776:20 Double)
&rst
ixpk= 2776, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361,
igr2= 350, 351, 350, 351,
&end
#
# 102 HIS HD2 24 LEU HB- 5.5 (# 2777:20 Unique)
&rst
ixpk= 2777, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 350, 351,
&end
#
# 24 LEU HA 24 LEU HB+ 4.5 (# 2779:20 Unique)
&rst
ixpk= 2779, nxpk= 20, iat= 348, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 350, 351,
&end
#
# 0 AMB 20-2:2780 0 AMB 20-1:2780 3.5 (# 2780:20 Double)
&rst
ixpk= 2780, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1=1107, 353,
igr2= 350, 351, 350, 351,
&end
#
# 35 ALA HN 34 GLY HA- 5.5 (# 2782:20 Unique)
&rst
ixpk= 2782, nxpk= 20, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 513, 514,
&end
#
# 35 ALA HN 34 GLY HA+ 5.5 (# 2789:20 Unique)
&rst
ixpk= 2789, nxpk= 20, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 513, 514,
&end
#
# 35 ALA HN 34 GLY HA+ 5.5 (# 2790:20 Unique)
&rst
ixpk= 2790, nxpk= 20, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 513, 514,
&end
#
# 122 ASN HD2- 124 GLY HA+ 5.5 (# 2792:20 Unique)
&rst
ixpk= 2792, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1860,1861,
igr2=1879,1880,
&end
#
# 91 TYR HD 124 GLY HA- 5.5 (# 2793:20 Unique)
&rst
ixpk= 2793, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1375,1384,
igr2=1879,1880,
&end
#
# 91 TYR HD 124 GLY HA+ 4.5 (# 2796:20 Unique)
&rst
ixpk= 2796, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1375,1384,
igr2=1879,1880,
&end
#
# 124 GLY HN 124 GLY HA- 2.8 (# 2798:20 Unique)
&rst
ixpk= 2798, nxpk= 20, iat=1877, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1879,1880,
&end
#
# 124 GLY HN 124 GLY HA+ 4.5 (# 2800:20 Unique)
&rst
ixpk= 2800, nxpk= 20, iat=1877, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1879,1880,
&end
#
# 125 TYR HN 124 GLY HA- 3.5 (# 2801:20 Unique)
&rst
ixpk= 2801, nxpk= 20, iat=1884, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1879,1880,
&end
#
# 125 TYR HN 124 GLY HA+ 4.5 (# 2804:20 Unique)
&rst
ixpk= 2804, nxpk= 20, iat=1884, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1879,1880,
&end
#
# 30 ALA MB 68 GLY HA- 5.5 (# 2805:20 Unique)
&rst
ixpk= 2805, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 456, 457, 458,
igr2=1038,1039,
&end
#
# 92 GLY HA- 77 GLY HA+ 3.5 (# 2806:20 Unique)
&rst
ixpk= 2806, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1390,1391,
igr2=1138,1139,
&end
#
# 93 TYR HN 92 GLY HA+ 3.5 (# 2809:20 Unique)
&rst
ixpk= 2809, nxpk= 20, iat=1395, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1390,1391,
&end
#
# 0 AMB 20-2:2811 0 AMB 20-1:2811 4.5 (# 2811:20 Double)
&rst
ixpk= 2811, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 456, 457, 458, 297, 298,
igr2=1038,1039,1138,1139,
&end
#
# 92 GLY HN 92 GLY HA- 4.5 (# 2812:20 Unique)
&rst
ixpk= 2812, nxpk= 20, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1390,1391,
&end
#
# 91 TYR HD 92 GLY HA- 5.5 (# 2816:20 Unique)
&rst
ixpk= 2816, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1375,1384,
igr2=1390,1391,
&end
#
# 68 GLY HN 68 GLY HA+ 3.5 (# 2817:20 Unique)
&rst
ixpk= 2817, nxpk= 20, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1038,1039,
&end
#
# 92 GLY HN 92 GLY HA+ 3.5 (# 2819:20 Unique)
&rst
ixpk= 2819, nxpk= 20, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1390,1391,
&end
#
# 91 TYR HD 92 GLY HA+ 5.5 (# 2820:20 Unique)
&rst
ixpk= 2820, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1375,1384,
igr2=1390,1391,
&end
#
# 92 GLY HN 92 GLY HA- 4.5 (# 2821:20 Unique)
&rst
ixpk= 2821, nxpk= 20, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1390,1391,
&end
#
# 102 HIS HD2 77 GLY HA- 5.5 (# 2823:20 Unique)
&rst
ixpk= 2823, nxpk= 20, iat=1536, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1138,1139,
&end
#
# 91 TYR HD 92 GLY HA- 5.5 (# 2824:20 Unique)
&rst
ixpk= 2824, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1375,1384,
igr2=1390,1391,
&end
#
# 68 GLY HN 68 GLY HA- 2.8 (# 2825:20 Unique)
&rst
ixpk= 2825, nxpk= 20, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1038,1039,
&end
#
# 93 TYR HN 77 GLY HA- 5.5 (# 2826:20 Unique)
&rst
ixpk= 2826, nxpk= 20, iat=1395, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1138,1139,
&end
#
# 93 TYR HN 92 GLY HA- 3.5 (# 2827:20 Unique)
&rst
ixpk= 2827, nxpk= 20, iat=1395, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1390,1391,
&end
#
# 93 TYR HN 77 GLY HA- 5.5 (# 2828:20 Unique)
&rst
ixpk= 2828, nxpk= 20, iat=1395, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1138,1139,
&end
#
# 78 ARG HN 92 GLY HA- 5.5 (# 2829:20 Unique)
&rst
ixpk= 2829, nxpk= 20, iat=1143, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1390,1391,
&end
#
# 67 GLN HN 68 GLY HA+ 5.5 (# 2830:20 Unique)
&rst
ixpk= 2830, nxpk= 20, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1038,1039,
&end
#
# 67 GLN HN 68 GLY HA- 5.5 (# 2831:20 Unique)
&rst
ixpk= 2831, nxpk= 20, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1038,1039,
&end
#
# 0 AMB 20-2:2833 0 AMB 20-1:2833 3.5 (# 2833:20 Double)
&rst
ixpk= 2833, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 319, 324,1533,
igr2=1138,1139,1138,1139,
&end
#
# 0 AMB 20-2:2834 77 GLY HA- 3.5 (# 2834:20 Single)
&rst
ixpk= 2834, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 319, 324,1533,
igr2=1138,1139,
&end
#
# 78 ARG HN 77 GLY HA- 3.5 (# 2835:20 Unique)
&rst
ixpk= 2835, nxpk= 20, iat=1143, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1138,1139,
&end
#
# 78 ARG HN 77 GLY HA+ 3.5 (# 2836:20 Unique)
&rst
ixpk= 2836, nxpk= 20, iat=1143, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1138,1139,
&end
#
# 65 GLN HB2 62 GLY HA- 4.5 (# 2837:20 Unique)
&rst
ixpk= 2837, nxpk= 20, iat= 984, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 946, 947,
&end
#
# 65 GLN HB3 62 GLY HA- 5.5 (# 2838:20 Unique)
&rst
ixpk= 2838, nxpk= 20, iat= 985, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 946, 947,
&end
#
# 65 GLN HB2 62 GLY HA+ 4.5 (# 2839:20 Unique)
&rst
ixpk= 2839, nxpk= 20, iat= 984, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 946, 947,
&end
#
# 62 GLY HN 62 GLY HA- 2.8 (# 2841:20 Unique)
&rst
ixpk= 2841, nxpk= 20, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 946, 947,
&end
#
# 62 GLY HN 62 GLY HA+ 2.8 (# 2845:20 Unique)
&rst
ixpk= 2845, nxpk= 20, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 946, 947,
&end
#
# 63 ASP HN 62 GLY HA+ 3.5 (# 2846:20 Unique)
&rst
ixpk= 2846, nxpk= 20, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 946, 947,
&end
#
# 63 ASP HN 62 GLY HA- 3.5 (# 2847:20 Unique)
&rst
ixpk= 2847, nxpk= 20, iat= 951, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 946, 947,
&end
#
# 22 TYR HD 46 GLY HA- 5.5 (# 2848:20 Unique)
&rst
ixpk= 2848, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 317, 326,
igr2= 686, 687,
&end
#
# 46 GLY HN 46 GLY HA- 5.5 (# 2849:20 Unique)
&rst
ixpk= 2849, nxpk= 20, iat= 684, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 686, 687,
&end
#
# 0 AMB 20-2:2850 46 GLY HA- 4.5 (# 2850:20 Single)
&rst
ixpk= 2850, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 691, 275, 283,
igr2= 686, 687,
&end
#
# 0 AMB 20-2:2851 46 GLY HA- 4.5 (# 2851:20 Single)
&rst
ixpk= 2851, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 762, 763, 764, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
igr2= 686, 687,
&end
#
# 56 ILE QD1 46 GLY HA- 3.5 (# 2852:20 Unique)
&rst
ixpk= 2852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 856, 857, 858,
igr2= 686, 687,
&end
#
# 0 AMB 20-2:2853 0 AMB 20-1:2853 3.5 (# 2853:20 Double)
&rst
ixpk= 2853, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 691, 275, 283,
igr2= 686, 687, 686, 687,
&end
#
# 22 TYR HA 46 GLY HA- 3.5 (# 2855:20 Unique)
&rst
ixpk= 2855, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 686, 687,
&end
#
# 22 TYR HA 46 GLY HA+ 3.5 (# 2857:20 Unique)
&rst
ixpk= 2857, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 686, 687,
&end
#
# 22 TYR HB+ 46 GLY HA+ 5.5 (# 2858:20 Unique)
&rst
ixpk= 2858, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 313, 314,
igr2= 686, 687,
&end
#
# 14 ILE QG2 46 GLY HA- 4.5 (# 2859:20 Unique)
&rst
ixpk= 2859, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 196, 197, 198,
igr2= 686, 687,
&end
#
# 56 ILE QD1 46 GLY HA+ 3.5 (# 2860:20 Unique)
&rst
ixpk= 2860, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 856, 857, 858,
igr2= 686, 687,
&end
#
# 22 TYR HB+ 46 GLY HA- 5.5 (# 2862:20 Unique)
&rst
ixpk= 2862, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 313, 314,
igr2= 686, 687,
&end
#
# 14 ILE QG2 46 GLY HA+ 5.5 (# 2864:20 Unique)
&rst
ixpk= 2864, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 196, 197, 198,
igr2= 686, 687,
&end
#
# 0 AMB 20-2:2866 0 AMB 20-1:2866 3.5 (# 2866:20 Double)
&rst
ixpk= 2866, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 313, 314,1486,1487,
igr2= 686, 687,1483,1484,
&end
#
# 99 PRO HB+ 99 PRO HD+ 5.5 (# 2869:20 Unique)
&rst
ixpk= 2869, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1489,1490,
igr2=1483,1484,
&end
#
# 98 GLY HA+ 99 PRO HD+ 3.5 (# 2870:20 Unique)
&rst
ixpk= 2870, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1477,1478,
igr2=1483,1484,
&end
#
# 98 GLY HA- 99 PRO HD- 3.5 (# 2872:20 Unique)
&rst
ixpk= 2872, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1477,1478,
igr2=1483,1484,
&end
#
# 99 PRO HG- 99 PRO HD- 3.5 (# 2873:20 Unique)
&rst
ixpk= 2873, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1486,1487,
igr2=1483,1484,
&end
#
# 99 PRO HG+ 99 PRO HD+ 3.5 (# 2874:20 Unique)
&rst
ixpk= 2874, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1486,1487,
igr2=1483,1484,
&end
#
# 99 PRO HG- 99 PRO HD+ 3.5 (# 2875:20 Unique)
&rst
ixpk= 2875, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1486,1487,
igr2=1483,1484,
&end
#
# 98 GLY HA- 99 PRO HD+ 3.5 (# 2876:20 Unique)
&rst
ixpk= 2876, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1477,1478,
igr2=1483,1484,
&end
#
# 35 ALA HN 36 PRO HD+ 5.5 (# 2896:20 Unique)
&rst
ixpk= 2896, nxpk= 20, iat= 518, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 529, 530,
&end
#
# 35 ALA HA 36 PRO HD+ 2.8 (# 2899:20 Unique)
&rst
ixpk= 2899, nxpk= 20, iat= 520, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 529, 530,
&end
#
# 37 ALA HN 0 AMB 20-1:2900 5.5 (# 2900:20 Single)
&rst
ixpk= 2900, nxpk= 20, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr2= 529, 530, 463, 464,
&end
#
# 0 AMB 20-2:2901 35 ALA HA 4.5 (# 2901:20 Single)
&rst
ixpk= 2901, nxpk= 20, iat= -1, 520, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 532, 533, 466, 467,
&end
#
# 0 AMB 20-2:2902 0 AMB 20-1:2902 2.8 (# 2902:20 Double)
&rst
ixpk= 2902, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 466, 467, 532, 533,
igr2= 463, 464, 529, 530,
&end
#
# 0 AMB 20-2:2904 0 AMB 20-1:2904 2.8 (# 2904:20 Double)
&rst
ixpk= 2904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 520, 454,
igr2= 529, 530, 463, 464,
&end
#
# 0 AMB 20-2:2906 0 AMB 20-1:2906 2.8 (# 2906:20 Double)
&rst
ixpk= 2906, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 466, 467, 532, 533,
igr2= 463, 464, 529, 530,
&end
#
# 33 SER HA 30 ALA HA 4.5 (# 2907:20 Unique)
&rst
ixpk= 2907, nxpk= 20, iat= 502, 454, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 35 ALA HN 35 ALA HA 4.5 (# 2910:20 Unique)
&rst
ixpk= 2910, nxpk= 20, iat= 518, 520, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 36 PRO HD+ 35 ALA HA 2.8 (# 2912:20 Unique)
&rst
ixpk= 2912, nxpk= 20, iat= -1, 520, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 529, 530,
&end
#
# 0 AMB 20-2:2913 0 AMB 20-1:2913 4.5 (# 2913:20 Double)
&rst
ixpk= 2913, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 472, 538,
igr2= 463, 464, 529, 530,
&end
#
# 0 AMB 20-2:2914 0 AMB 20-1:2914 4.5 (# 2914:20 Double)
&rst
ixpk= 2914, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 472, 538,
igr2= 463, 464, 529, 530,
&end
#
# 0 AMB 20-2:2916 0 AMB 20-1:2916 4.5 (# 2916:20 Double)
&rst
ixpk= 2916, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64,
igr1= 469, 470, 535, 536,
igr2= 463, 464, 529, 530,
&end
#
# 0 AMB 20-2:2917 30 ALA HA 5.5 (# 2917:20 Single)
&rst
ixpk= 2917, nxpk= 20, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 445, 446, 504, 505, 513, 514,
&end
#
# 0 AMB 20-2:2919 0 AMB 20-1:2919 3.5 (# 2919:20 Double)
&rst
ixpk= 2919, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 469, 470, 535, 536,
igr2= 463, 464, 529, 530,
&end
#
# 35 ALA MB 0 AMB 20-1:2921 2.8 (# 2921:20 Single)
&rst
ixpk= 2921, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 522, 523, 524,
igr2= 463, 464, 529, 530,
&end
#
# 100 ALA MB 100 ALA HA 2.8 (# 2922:20 Unique)
&rst
ixpk= 2922, nxpk= 20, iat= -1,1498, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1500,1501,1502,
&end
#
# 101 GLN HN 100 ALA HA 2.8 (# 2923:20 Unique)
&rst
ixpk= 2923, nxpk= 20, iat=1506,1498, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 75 GLY HA+ 100 ALA HA 3.5 (# 2925:20 Unique)
&rst
ixpk= 2925, nxpk= 20, iat= -1,1498, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1124,1125,
&end
#
# 75 GLY HA- 100 ALA HA 4.5 (# 2928:20 Unique)
&rst
ixpk= 2928, nxpk= 20, iat= -1,1498, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1124,1125,
&end
#
# 0 AMB 20-2:2930 0 AMB 20-1:2930 3.5 (# 2930:20 Double)
&rst
ixpk= 2930, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06,
igr1= 466, 467, 532, 533,
igr2= 463, 464, 529, 530,
&end
#
# 100 ALA HN 100 ALA HA 4.5 (# 2931:20 Unique)
&rst
ixpk= 2931, nxpk= 20, iat=1496,1498, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:2934 0 AMB 20-1:2934 5.5 (# 2934:20 Double)
&rst
ixpk= 2934, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1= 469, 470, 535, 536,
igr2= 463, 464, 529, 530,
&end
#
# 0 AMB 20-2:2939 0 AMB 20-1:2939 2.8 (# 2939:20 Double)
&rst
ixpk= 2939, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 529, 530, 463, 464,
igr2= 520, 454,
&end
#
# 31 PRO HD+ 30 ALA HA 3.5 (# 2940:20 Unique)
&rst
ixpk= 2940, nxpk= 20, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 463, 464,
&end
#
# 0 AMB 20-2:2941 35 ALA HA 5.5 (# 2941:20 Single)
&rst
ixpk= 2941, nxpk= 20, iat= -1, 520, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 513, 514, 445, 446,
&end
#
# 0 AMB 20-2:2946 0 AMB 20-1:2946 2.8 (# 2946:20 Double)
&rst
ixpk= 2946, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 520, 454,
igr2= 529, 530, 463, 464,
&end
#
# 35 ALA MB 35 ALA HA 2.8 (# 2951:20 Unique)
&rst
ixpk= 2951, nxpk= 20, iat= -1, 520, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 522, 523, 524,
&end
#
# 0 AMB 20-2:2952 30 ALA HA 2.8 (# 2952:20 Single)
&rst
ixpk= 2952, nxpk= 20, iat= -1, 454, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 456, 457, 458, 522, 523, 524,
&end
#
# 0 AMB 20-2:2955 0 AMB 20-1:2955 2.8 (# 2955:20 Double)
&rst
ixpk= 2955, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 466, 467, 532, 533,
igr2= 463, 464, 529, 530,
&end
#
# 35 ALA MB 0 AMB 20-1:2956 3.5 (# 2956:20 Single)
&rst
ixpk= 2956, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 522, 523, 524,
igr2= 463, 464, 529, 530,
&end
#
# 0 AMB 20-2:2959 0 AMB 20-1:2959 5.5 (# 2959:20 Double)
&rst
ixpk= 2959, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.73, r4= 9.23,
igr1= 469, 470, 535, 536,
igr2= 463, 464, 529, 530,
&end
#
# 36 PRO HD- 35 ALA HA 2.8 (# 2960:20 Unique)
&rst
ixpk= 2960, nxpk= 20, iat= -1, 520, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 529, 530,
&end
#
# 10 PRO HB- 10 PRO HD+ 5.5 (# 2961:20 Unique)
&rst
ixpk= 2961, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 143, 144,
igr2= 137, 138,
&end
#
# 10 PRO HA 10 PRO HD+ 5.5 (# 2963:20 Unique)
&rst
ixpk= 2963, nxpk= 20, iat= 146, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 137, 138,
&end
#
# 0 AMB 20-2:2964 10 PRO HD- 5.5 (# 2964:20 Single)
&rst
ixpk= 2964, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 117, 98,
igr2= 137, 138,
&end
#
# 9 ILE QG2 10 PRO HD- 3.5 (# 2965:20 Unique)
&rst
ixpk= 2965, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 123, 124, 125,
igr2= 137, 138,
&end
#
# 10 PRO HG+ 10 PRO HD+ 2.8 (# 2966:20 Unique)
&rst
ixpk= 2966, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 140, 141,
igr2= 137, 138,
&end
#
# 0 AMB 20-2:2968 0 AMB 20-1:2968 5.5 (# 2968:20 Double)
&rst
ixpk= 2968, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 117, 98,
igr2= 137, 138, 137, 138,
&end
#
# 10 PRO HB+ 10 PRO HD+ 4.5 (# 2969:20 Unique)
&rst
ixpk= 2969, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 143, 144,
igr2= 137, 138,
&end
#
# 10 PRO HG+ 10 PRO HD- 2.8 (# 2973:20 Unique)
&rst
ixpk= 2973, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 140, 141,
igr2= 137, 138,
&end
#
# 9 ILE HA 10 PRO HD- 2.8 (# 2974:20 Unique)
&rst
ixpk= 2974, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 137, 138,
&end
#
# 10 PRO HB- 10 PRO HD+ 5.5 (# 2975:20 Unique)
&rst
ixpk= 2975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 143, 144,
igr2= 137, 138,
&end
#
# 9 ILE HA 10 PRO HD+ 2.8 (# 2976:20 Unique)
&rst
ixpk= 2976, nxpk= 20, iat= 119, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2= 137, 138,
&end
#
# 9 ILE QG2 10 PRO HD+ 3.5 (# 2978:20 Unique)
&rst
ixpk= 2978, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 123, 124, 125,
igr2= 137, 138,
&end
#
# 10 PRO HA 10 PRO HD- 5.5 (# 2979:20 Unique)
&rst
ixpk= 2979, nxpk= 20, iat= 146, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 137, 138,
&end
#
# 10 PRO HB+ 10 PRO HD- 5.5 (# 2981:20 Unique)
&rst
ixpk= 2981, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 143, 144,
igr2= 137, 138,
&end
#
# 10 PRO HB- 10 PRO HD- 5.5 (# 2983:20 Unique)
&rst
ixpk= 2983, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 143, 144,
igr2= 137, 138,
&end
#
# 120 TRP HD1 121 ALA HA 7.0 (# 2993:20 Unique)
&rst
ixpk= 2993, nxpk= 20, iat=1825,1843, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 121 ALA MB 121 ALA HA 2.8 (# 2997:20 Unique)
&rst
ixpk= 2997, nxpk= 20, iat= -1,1843, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1845,1846,1847,
&end
#
# 0 AMB 20-2:2998 121 ALA HA 4.5 (# 2998:20 Single)
&rst
ixpk= 2998, nxpk= 20, iat= -1,1843, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1834,1344,1832,
&end
#
# 0 AMB 20-2:2999 121 ALA HA 2.8 (# 2999:20 Single)
&rst
ixpk= 2999, nxpk= 20, iat= -1,1843, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1851,1841,
&end
#
# 0 AMB 20-2:3000 121 ALA HA 5.5 (# 3000:20 Single)
&rst
ixpk= 3000, nxpk= 20, iat= -1,1843, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1855,1856,1371,1372,
&end
#
# 2 ALA HN 2 ALA HA 3.5 (# 3001:20 Unique)
&rst
ixpk= 3001, nxpk= 20, iat= 21, 23, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 37 ALA MB 37 ALA HA 2.8 (# 3002:20 Unique)
&rst
ixpk= 3002, nxpk= 20, iat= -1, 544, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 546, 547, 548,
&end
#
# 0 AMB 20-2:3006 0 AMB 20-1:3006 5.5 (# 3006:20 Double)
&rst
ixpk= 3006, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 569, 570, 569, 570, 535, 536,
igr2= 544, 554,
&end
#
# 0 AMB 20-2:3008 0 AMB 20-1:3008 4.5 (# 3008:20 Double)
&rst
ixpk= 3008, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 8, 9, 35, 566, 567,
igr2= 23, 554,
&end
#
# 3 VAL HN 2 ALA HA 2.8 (# 3009:20 Unique)
&rst
ixpk= 3009, nxpk= 20, iat= 31, 23, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3011 0 AMB 20-1:3011 5.5 (# 3011:20 Double)
&rst
ixpk= 3011, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 8, 9, 566, 567, 480, 481,
igr2= 23, 554,
&end
#
# 31 PRO HD+ 38 ALA HA 7.0 (# 3012:20 Unique)
&rst
ixpk= 3012, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1= 463, 464,
&end
#
# 0 AMB 20-2:3013 2 ALA HA 3.5 (# 3013:20 Single)
&rst
ixpk= 3013, nxpk= 20, iat= -1, 23, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41,
42, 43,
&end
#
# 55 ASP HB2 50 ALA HA 4.5 (# 3015:20 Unique)
&rst
ixpk= 3015, nxpk= 20, iat= 835, 760, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 49 TRP HE3 50 ALA HA 3.5 (# 3017:20 Unique)
&rst
ixpk= 3017, nxpk= 20, iat= 753, 760, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3018 50 ALA HA 4.5 (# 3018:20 Single)
&rst
ixpk= 3018, nxpk= 20, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 751, 793, 798,
&end
#
# 55 ASP HB3 50 ALA HA 4.5 (# 3019:20 Unique)
&rst
ixpk= 3019, nxpk= 20, iat= 836, 760, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3020 50 ALA HA 4.5 (# 3020:20 Single)
&rst
ixpk= 3020, nxpk= 20, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 775, 776, 772, 773,
&end
#
# 51 GLU HN 50 ALA HA 2.8 (# 3021:20 Unique)
&rst
ixpk= 3021, nxpk= 20, iat= 768, 760, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 50 ALA MB 50 ALA HA 2.8 (# 3022:20 Unique)
&rst
ixpk= 3022, nxpk= 20, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 762, 763, 764,
&end
#
# 0 AMB 20-2:3023 38 ALA HA 2.8 (# 3023:20 Single)
&rst
ixpk= 3023, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 552, 562,
&end
#
# 52 TYR HN 50 ALA HA 4.5 (# 3024:20 Unique)
&rst
ixpk= 3024, nxpk= 20, iat= 783, 760, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 51 GLU HA 50 ALA HA 5.5 (# 3025:20 Unique)
&rst
ixpk= 3025, nxpk= 20, iat= 770, 760, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 38 ALA MB 38 ALA HA 2.8 (# 3026:20 Unique)
&rst
ixpk= 3026, nxpk= 20, iat= -1, 554, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 556, 557, 558,
&end
#
# 45 ARG HB3 45 ARG HA 4.5 (# 3029:20 Unique)
&rst
ixpk= 3029, nxpk= 20, iat= 665, 662, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 50 ALA HN 50 ALA HA 3.5 (# 3030:20 Unique)
&rst
ixpk= 3030, nxpk= 20, iat= 758, 760, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 45 ARG HD- 45 ARG HA 4.5 (# 3031:20 Unique)
&rst
ixpk= 3031, nxpk= 20, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 670, 671,
&end
#
# 45 ARG HN 45 ARG HA 4.5 (# 3032:20 Unique)
&rst
ixpk= 3032, nxpk= 20, iat= 660, 662, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 46 GLY HN 45 ARG HA 3.5 (# 3033:20 Unique)
&rst
ixpk= 3033, nxpk= 20, iat= 684, 662, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3034 50 ALA HA 4.5 (# 3034:20 Single)
&rst
ixpk= 3034, nxpk= 20, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 775, 776, 772, 773,
&end
#
# 5 ASP HB+ 4 ALA HA 4.5 (# 3036:20 Unique)
&rst
ixpk= 3036, nxpk= 20, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 61, 62,
&end
#
# 45 ARG HD+ 45 ARG HA 3.5 (# 3037:20 Unique)
&rst
ixpk= 3037, nxpk= 20, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 670, 671,
&end
#
# 45 ARG HG+ 45 ARG HA 5.5 (# 3038:20 Unique)
&rst
ixpk= 3038, nxpk= 20, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 667, 668,
&end
#
# 45 ARG HB2 45 ARG HA 5.5 (# 3039:20 Unique)
&rst
ixpk= 3039, nxpk= 20, iat= 664, 662, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 14 ILE QG2 45 ARG HA 4.5 (# 3040:20 Unique)
&rst
ixpk= 3040, nxpk= 20, iat= -1, 662, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 196, 197, 198,
&end
#
# 13 ASP HN 45 ARG HA 4.5 (# 3041:20 Unique)
&rst
ixpk= 3041, nxpk= 20, iat= 178, 662, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3042 4 ALA HA 4.5 (# 3042:20 Single)
&rst
ixpk= 3042, nxpk= 20, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 107, 108, 109, 111, 112, 113, 37, 38, 39, 41,
42, 43,
&end
#
# 5 ASP HN 4 ALA HA 2.8 (# 3045:20 Unique)
&rst
ixpk= 3045, nxpk= 20, iat= 57, 49, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 4 ALA MB 4 ALA HA 2.8 (# 3046:20 Unique)
&rst
ixpk= 3046, nxpk= 20, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 51, 52, 53,
&end
#
# 5 ASP HB- 4 ALA HA 5.5 (# 3047:20 Unique)
&rst
ixpk= 3047, nxpk= 20, iat= -1, 49, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 61, 62,
&end
#
# 4 ALA HN 4 ALA HA 3.5 (# 3048:20 Unique)
&rst
ixpk= 3048, nxpk= 20, iat= 47, 49, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3049 122 ASN HA 4.5 (# 3049:20 Single)
&rst
ixpk= 3049, nxpk= 20, iat= -1,1853, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1851,1841,
&end
#
# 123 ASP HN 122 ASN HA 3.5 (# 3050:20 Unique)
&rst
ixpk= 3050, nxpk= 20, iat=1865,1853, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 122 ASN HA 120 TRP HE3 3.5 (# 3051:20)
&rst
ixpk= 3051, nxpk= 20, iat=1853,1836, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 122 ASN HB- 122 ASN HA 3.5 (# 3052:20 Unique)
&rst
ixpk= 3052, nxpk= 20, iat= -1,1853, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1855,1856,
&end
#
# 121 ALA MB 122 ASN HA 5.5 (# 3054:20 Unique)
&rst
ixpk= 3054, nxpk= 20, iat= -1,1853, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1845,1846,1847,
&end
#
# 0 AMB 20-2:3055 122 ASN HA 2.8 (# 3055:20 Single)
&rst
ixpk= 3055, nxpk= 20, iat= -1,1853, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1855,1856,1371,1372,
&end
#
# 102 HIS HD2 24 LEU HA 7.0 (# 3059:20 Unique)
&rst
ixpk= 3059, nxpk= 20, iat=1536, 348, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 0 AMB 20-2:3060 24 LEU HA 3.5 (# 3060:20 Single)
&rst
ixpk= 3060, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 350, 351, 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:3061 24 LEU HA 4.5 (# 3061:20 Single)
&rst
ixpk= 3061, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 353, 635, 636,
&end
#
# 24 LEU HN 24 LEU HA 4.5 (# 3062:20 Unique)
&rst
ixpk= 3062, nxpk= 20, iat= 346, 348, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 24 LEU HB+ 24 LEU HA 3.5 (# 3064:20 Unique)
&rst
ixpk= 3064, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 350, 351,
&end
#
# 25 ILE HN 24 LEU HA 2.8 (# 3065:20 Unique)
&rst
ixpk= 3065, nxpk= 20, iat= 365, 348, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 24 LEU MDY 24 LEU HA 2.8 (# 3066:20 Unique)
&rst
ixpk= 3066, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 355, 356, 357, 359, 360, 361,
&end
#
# 44 VAL HA 24 LEU HA 4.5 (# 3067:20 Unique)
&rst
ixpk= 3067, nxpk= 20, iat= 646, 348, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 24 LEU MDX 24 LEU HA 3.5 (# 3068:20 Unique)
&rst
ixpk= 3068, nxpk= 20, iat= -1, 348, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:3085 5 ASP HA 4.5 (# 3085:20 Single)
&rst
ixpk= 3085, nxpk= 20, iat= -1, 59, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 463, 464, 71,
&end
#
# 7 ALA HN 5 ASP HA 4.5 (# 3086:20 Unique)
&rst
ixpk= 3086, nxpk= 20, iat= 88, 59, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 5 ASP HB- 5 ASP HA 2.8 (# 3087:20 Unique)
&rst
ixpk= 3087, nxpk= 20, iat= -1, 59, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 61, 62,
&end
#
# 5 ASP HB+ 5 ASP HA 3.5 (# 3088:20 Unique)
&rst
ixpk= 3088, nxpk= 20, iat= -1, 59, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 61, 62,
&end
#
# 6 LEU HN 5 ASP HA 2.8 (# 3089:20 Unique)
&rst
ixpk= 3089, nxpk= 20, iat= 69, 59, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 5 ASP HN 5 ASP HA 3.5 (# 3090:20 Unique)
&rst
ixpk= 3090, nxpk= 20, iat= 57, 59, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 29 SER HB+ 5 ASP HA 5.5 (# 3093:20 Unique)
&rst
ixpk= 3093, nxpk= 20, iat= -1, 59, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 445, 446,
&end
#
# 31 PRO HB+ 5 ASP HA 4.5 (# 3096:20 Unique)
&rst
ixpk= 3096, nxpk= 20, iat= -1, 59, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 469, 470,
&end
#
# 75 GLY HN 74 LEU HA 4.5 (# 3100:20 Unique)
&rst
ixpk= 3100, nxpk= 20, iat=1122,1105, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 74 LEU MDY 74 LEU HA 2.8 (# 3101:20 Unique)
&rst
ixpk= 3101, nxpk= 20, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 74 LEU MDX 74 LEU HA 3.5 (# 3102:20 Unique)
&rst
ixpk= 3102, nxpk= 20, iat= -1,1105, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 74 LEU HG 74 LEU HA 3.5 (# 3103:20 Unique)
&rst
ixpk= 3103, nxpk= 20, iat=1110,1105, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU HB3 74 LEU HA 2.8 (# 3104:20 Unique)
&rst
ixpk= 3104, nxpk= 20, iat=1108,1105, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 21 LYS HE+ 20 PHE HA 5.5 (# 3105:20 Unique)
&rst
ixpk= 3105, nxpk= 20, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 300, 301,
&end
#
# 111 ALA MB 111 ALA HA 2.8 (# 3106:20 Unique)
&rst
ixpk= 3106, nxpk= 20, iat= -1,1674, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1676,1677,1678,
&end
#
# 74 LEU HB2 74 LEU HA 3.5 (# 3107:20 Unique)
&rst
ixpk= 3107, nxpk= 20, iat=1107,1105, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 7 ALA MB 7 ALA HA 2.8 (# 3108:20 Unique)
&rst
ixpk= 3108, nxpk= 20, iat= -1, 90, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 92, 93, 94,
&end
#
# 7 ALA HN 7 ALA HA 2.8 (# 3109:20 Unique)
&rst
ixpk= 3109, nxpk= 20, iat= 88, 90, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 74 LEU HN 74 LEU HA 4.5 (# 3110:20 Unique)
&rst
ixpk= 3110, nxpk= 20, iat=1103,1105, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 111 ALA HN 111 ALA HA 3.5 (# 3112:20 Unique)
&rst
ixpk= 3112, nxpk= 20, iat=1672,1674, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3114 7 ALA HA 3.5 (# 3114:20 Single)
&rst
ixpk= 3114, nxpk= 20, iat= -1, 90, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 98, 117,
&end
#
# 20 PHE HB- 20 PHE HA 3.5 (# 3116:20 Unique)
&rst
ixpk= 3116, nxpk= 20, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 271, 272,
&end
#
# 20 PHE HN 20 PHE HA 3.5 (# 3117:20 Unique)
&rst
ixpk= 3117, nxpk= 20, iat= 267, 269, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3118 0 AMB 20-1:3118 4.5 (# 3118:20 Double)
&rst
ixpk= 3118, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 598, 599, 105,1686,1687,
igr2= 90,1674,
&end
#
# 112 LYS HN 111 ALA HA 4.5 (# 3119:20 Unique)
&rst
ixpk= 3119, nxpk= 20, iat=1682,1674, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL MGY 89 HIS HA 4.5 (# 3120:20 Unique)
&rst
ixpk= 3120, nxpk= 20, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 21 LYS HN 20 PHE HA 3.5 (# 3121:20 Unique)
&rst
ixpk= 3121, nxpk= 20, iat= 287, 269, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3122 0 AMB 20-1:3122 5.5 (# 3122:20 Double)
&rst
ixpk= 3122, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1654,1655, 592, 593,
igr2=1674, 90,
&end
#
# 20 PHE HB+ 20 PHE HA 3.5 (# 3123:20 Unique)
&rst
ixpk= 3123, nxpk= 20, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 271, 272,
&end
#
# 90 VAL HN 89 HIS HA 2.8 (# 3124:20 Unique)
&rst
ixpk= 3124, nxpk= 20, iat=1351,1336, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 119 THR HN 89 HIS HA 3.5 (# 3125:20 Unique)
&rst
ixpk= 3125, nxpk= 20, iat=1803,1336, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3126 7 ALA HA 4.5 (# 3126:20 Single)
&rst
ixpk= 3126, nxpk= 20, iat= -1, 90, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 73, 102, 103,
&end
#
# 89 HIS HB- 89 HIS HA 3.5 (# 3127:20 Unique)
&rst
ixpk= 3127, nxpk= 20, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1338,1339,
&end
#
# 89 HIS HB+ 89 HIS HA 3.5 (# 3128:20 Unique)
&rst
ixpk= 3128, nxpk= 20, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1338,1339,
&end
#
# 19 VAL MG1 20 PHE HA 5.5 (# 3130:20 Unique)
&rst
ixpk= 3130, nxpk= 20, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 257, 258, 259,
&end
#
# 90 VAL MGY 89 HIS HA 5.5 (# 3131:20 Unique)
&rst
ixpk= 3131, nxpk= 20, iat= -1,1336, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 103 ALA HN 101 GLN HA 5.5 (# 3134:20 Unique)
&rst
ixpk= 3134, nxpk= 20, iat=1540,1508, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 101 GLN HN 101 GLN HA 3.5 (# 3135:20 Unique)
&rst
ixpk= 3135, nxpk= 20, iat=1506,1508, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 101 GLN HG+ 101 GLN HA 3.5 (# 3136:20 Unique)
&rst
ixpk= 3136, nxpk= 20, iat= -1,1508, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1513,1514,
&end
#
# 101 GLN HG- 101 GLN HA 3.5 (# 3137:20 Unique)
&rst
ixpk= 3137, nxpk= 20, iat= -1,1508, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1513,1514,
&end
#
# 102 HIS HN 101 GLN HA 3.5 (# 3139:20 Unique)
&rst
ixpk= 3139, nxpk= 20, iat=1523,1508, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 101 GLN HB- 101 GLN HA 2.8 (# 3140:20 Unique)
&rst
ixpk= 3140, nxpk= 20, iat= -1,1508, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1510,1511,
&end
#
# 101 GLN HB+ 101 GLN HA 2.8 (# 3141:20 Unique)
&rst
ixpk= 3141, nxpk= 20, iat= -1,1508, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1510,1511,
&end
#
# 0 AMB 20-2:3142 0 AMB 20-1:3142 5.5 (# 3142:20 Double)
&rst
ixpk= 3142, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 691, 275, 283,
igr2= 693, 311,
&end
#
# 6 LEU MDY 28 HIS HA 5.5 (# 3143:20 Unique)
&rst
ixpk= 3143, nxpk= 20, iat= -1, 426, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 28 HIS HB2 28 HIS HA 3.5 (# 3144:20 Unique)
&rst
ixpk= 3144, nxpk= 20, iat= 428, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 28 HIS HB3 28 HIS HA 3.5 (# 3145:20 Unique)
&rst
ixpk= 3145, nxpk= 20, iat= 429, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 40 SER HB3 28 HIS HA 4.5 (# 3146:20 Unique)
&rst
ixpk= 3146, nxpk= 20, iat= 582, 426, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 29 SER HB- 28 HIS HA 5.5 (# 3147:20 Unique)
&rst
ixpk= 3147, nxpk= 20, iat= -1, 426, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 445, 446,
&end
#
# 46 GLY HA+ 22 TYR HA 3.5 (# 3148:20 Unique)
&rst
ixpk= 3148, nxpk= 20, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 686, 687,
&end
#
# 29 SER HN 28 HIS HA 2.8 (# 3149:20 Unique)
&rst
ixpk= 3149, nxpk= 20, iat= 441, 426, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 28 HIS HN 28 HIS HA 3.5 (# 3150:20 Unique)
&rst
ixpk= 3150, nxpk= 20, iat= 424, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 100 ALA HA 101 GLN HA 5.5 (# 3151:20 Unique)
&rst
ixpk= 3151, nxpk= 20, iat=1498,1508, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 22 TYR HN 22 TYR HA 5.5 (# 3152:20 Unique)
&rst
ixpk= 3152, nxpk= 20, iat= 309, 311, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 79 ILE QD1 0 AMB 20-1:3153 5.5 (# 3153:20 Single)
&rst
ixpk= 3153, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1180,1181,1182,
igr2= 311, 693,
&end
#
# 22 TYR HB- 22 TYR HA 3.5 (# 3154:20 Unique)
&rst
ixpk= 3154, nxpk= 20, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 313, 314,
&end
#
# 46 GLY HA- 22 TYR HA 4.5 (# 3155:20 Unique)
&rst
ixpk= 3155, nxpk= 20, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 686, 687,
&end
#
# 0 AMB 20-2:3156 101 GLN HA 4.5 (# 3156:20 Single)
&rst
ixpk= 3156, nxpk= 20, iat= -1,1508, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1500,1501,1502,1563,1564,1565, 355, 356, 357, 359,
360, 361,
&end
#
# 8 LEU MDX 8 LEU HA 3.5 (# 3157:20 Unique)
&rst
ixpk= 3157, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 22 TYR HB+ 22 TYR HA 3.5 (# 3158:20 Unique)
&rst
ixpk= 3158, nxpk= 20, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 313, 314,
&end
#
# 8 LEU HB- 8 LEU HA 2.8 (# 3159:20 Unique)
&rst
ixpk= 3159, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 102, 103,
&end
#
# 8 LEU MDY 8 LEU HA 2.8 (# 3162:20 Unique)
&rst
ixpk= 3162, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 0 AMB 20-2:3163 8 LEU HA 2.8 (# 3163:20 Single)
&rst
ixpk= 3163, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 98, 117,
&end
#
# 23 VAL HN 22 TYR HA 3.5 (# 3164:20 Unique)
&rst
ixpk= 3164, nxpk= 20, iat= 330, 311, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 40 SER HB2 28 HIS HA 4.5 (# 3165:20 Unique)
&rst
ixpk= 3165, nxpk= 20, iat= 581, 426, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3168 28 HIS HA 5.5 (# 3168:20 Single)
&rst
ixpk= 3168, nxpk= 20, iat= -1, 426, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 456, 457, 458, 556, 557, 558,
&end
#
# 56 ILE QD1 22 TYR HA 3.5 (# 3169:20 Unique)
&rst
ixpk= 3169, nxpk= 20, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 856, 857, 858,
&end
#
# 40 SER HA 28 HIS HA 3.5 (# 3172:20 Unique)
&rst
ixpk= 3172, nxpk= 20, iat= 579, 426, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 106 THR HN 103 ALA HA 5.5 (# 3173:20 Unique)
&rst
ixpk= 3173, nxpk= 20, iat=1580,1542, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 6 LEU MDX 28 HIS HA 3.5 (# 3175:20 Unique)
&rst
ixpk= 3175, nxpk= 20, iat= -1, 426, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 7 ALA MB 8 LEU HA 5.5 (# 3176:20 Unique)
&rst
ixpk= 3176, nxpk= 20, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 92, 93, 94,
&end
#
# 41 LYS HN 28 HIS HA 4.5 (# 3179:20 Unique)
&rst
ixpk= 3179, nxpk= 20, iat= 588, 426, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 67 GLN HB2 67 GLN HA 3.5 (# 3181:20 Unique)
&rst
ixpk= 3181, nxpk= 20, iat=1023,1021, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 68 GLY HN 0 AMB 20-1:3182 3.5 (# 3182:20 Single)
&rst
ixpk= 3182, nxpk= 20, iat=1036, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1021, 478,
&end
#
# 0 AMB 20-2:3184 67 GLN HA 2.8 (# 3184:20 Single)
&rst
ixpk= 3184, nxpk= 20, iat= -1,1021, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1026,1027,1024,
&end
#
# 81 HIS HB+ 81 HIS HA 4.5 (# 3185:20 Unique)
&rst
ixpk= 3185, nxpk= 20, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1201,1202,
&end
#
# 67 GLN HN 67 GLN HA 3.5 (# 3187:20 Unique)
&rst
ixpk= 3187, nxpk= 20, iat=1019,1021, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 120 TRP HN 120 TRP HA 4.5 (# 3188:20 Unique)
&rst
ixpk= 3188, nxpk= 20, iat=1817,1819, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 81 HIS HB- 81 HIS HA 4.5 (# 3189:20 Unique)
&rst
ixpk= 3189, nxpk= 20, iat= -1,1199, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1201,1202,
&end
#
# 103 ALA HN 103 ALA HA 4.5 (# 3191:20 Unique)
&rst
ixpk= 3191, nxpk= 20, iat=1540,1542, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 120 TRP HD1 103 ALA HA 5.5 (# 3192:20 Unique)
&rst
ixpk= 3192, nxpk= 20, iat=1825,1542, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 104 ILE HN 103 ALA HA 5.5 (# 3193:20 Unique)
&rst
ixpk= 3193, nxpk= 20, iat=1550,1542, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HD1 120 TRP HA 7.0 (# 3194:20 Unique)
&rst
ixpk= 3194, nxpk= 20, iat=1825,1819, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 121 ALA HN 120 TRP HA 3.5 (# 3195:20 Unique)
&rst
ixpk= 3195, nxpk= 20, iat=1841,1819, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 90 VAL MGY 120 TRP HA 5.5 (# 3196:20 Unique)
&rst
ixpk= 3196, nxpk= 20, iat= -1,1819, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 120 TRP HD1 103 ALA HA 5.5 (# 3197:20 Unique)
&rst
ixpk= 3197, nxpk= 20, iat=1825,1542, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 89 HIS HE1 120 TRP HA 4.5 (# 3198:20 Unique)
&rst
ixpk= 3198, nxpk= 20, iat=1344,1819, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL HB 120 TRP HA 3.5 (# 3199:20 Unique)
&rst
ixpk= 3199, nxpk= 20, iat=1355,1819, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 103 ALA MB 103 ALA HA 2.8 (# 3201:20 Unique)
&rst
ixpk= 3201, nxpk= 20, iat= -1,1542, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1544,1545,1546,
&end
#
# 0 AMB 20-2:3202 120 TRP HA 2.8 (# 3202:20 Single)
&rst
ixpk= 3202, nxpk= 20, iat= -1,1819, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1821,1822,1821,1822,
&end
#
# 90 VAL HN 120 TRP HA 3.5 (# 3203:20 Unique)
&rst
ixpk= 3203, nxpk= 20, iat=1351,1819, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 90 VAL MGX 120 TRP HA 5.5 (# 3205:20 Unique)
&rst
ixpk= 3205, nxpk= 20, iat= -1,1819, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:3207 103 ALA HA 4.5 (# 3207:20 Single)
&rst
ixpk= 3207, nxpk= 20, iat= -1,1542, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1584,1525,1508,
&end
#
# 106 THR MG2 103 ALA HA 4.5 (# 3208:20 Unique)
&rst
ixpk= 3208, nxpk= 20, iat= -1,1542, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1586,1587,1588,
&end
#
# 87 LYS HG- 87 LYS HA 3.5 (# 3209:20 Unique)
&rst
ixpk= 3209, nxpk= 20, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1300,1301,
&end
#
# 106 THR MG2 120 TRP HA 5.5 (# 3212:20 Unique)
&rst
ixpk= 3212, nxpk= 20, iat= -1,1819, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1586,1587,1588,
&end
#
# 96 ALA MB 96 ALA HA 2.8 (# 3213:20 Unique)
&rst
ixpk= 3213, nxpk= 20, iat= -1,1446, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1448,1449,1450,
&end
#
# 88 ILE HN 87 LYS HA 3.5 (# 3214:20 Unique)
&rst
ixpk= 3214, nxpk= 20, iat=1315,1295, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 33 SER HN 32 ARG HA 5.5 (# 3216:20 Unique)
&rst
ixpk= 3216, nxpk= 20, iat= 500, 478, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 96 ALA HN 96 ALA HA 5.5 (# 3220:20 Unique)
&rst
ixpk= 3220, nxpk= 20, iat=1444,1446, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HE1 103 ALA HA 4.5 (# 3222:20 Unique)
&rst
ixpk= 3222, nxpk= 20, iat=1827,1542, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 87 LYS HB- 87 LYS HA 3.5 (# 3224:20 Unique)
&rst
ixpk= 3224, nxpk= 20, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1297,1298,
&end
#
# 32 ARG HB- 32 ARG HA 4.5 (# 3225:20 Unique)
&rst
ixpk= 3225, nxpk= 20, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 480, 481,
&end
#
# 87 LYS HB+ 87 LYS HA 3.5 (# 3226:20 Unique)
&rst
ixpk= 3226, nxpk= 20, iat= -1,1295, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1297,1298,
&end
#
# 32 ARG HB+ 32 ARG HA 4.5 (# 3227:20 Unique)
&rst
ixpk= 3227, nxpk= 20, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 480, 481,
&end
#
# 87 LYS HA 117 GLU HB+ 5.5 (# 3228:20)
&rst
ixpk= 3228, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1776,1777,
&end
#
# 32 ARG HG+ 32 ARG HA 4.5 (# 3229:20 Unique)
&rst
ixpk= 3229, nxpk= 20, iat= -1, 478, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 483, 484,
&end
#
# 0 AMB 20-2:3233 26 ARG HA 4.5 (# 3233:20 Single)
&rst
ixpk= 3233, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 617, 618, 388,
&end
#
# 0 AMB 20-2:3234 26 ARG HA 3.5 (# 3234:20 Single)
&rst
ixpk= 3234, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 617, 618, 388,
&end
#
# 72 GLU HB- 72 GLU HA 3.5 (# 3235:20 Unique)
&rst
ixpk= 3235, nxpk= 20, iat= -1,1079, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1081,1082,
&end
#
# 72 GLU HB+ 72 GLU HA 3.5 (# 3236:20 Unique)
&rst
ixpk= 3236, nxpk= 20, iat= -1,1079, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1081,1082,
&end
#
# 0 AMB 20-2:3237 72 GLU HA 3.5 (# 3237:20 Single)
&rst
ixpk= 3237, nxpk= 20, iat= -1,1079, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1084,1085,1084,1085,
&end
#
# 42 GLU HA 26 ARG HA 2.8 (# 3239:20 Unique)
&rst
ixpk= 3239, nxpk= 20, iat= 612, 386, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 72 GLU HN 72 GLU HA 4.5 (# 3240:20 Unique)
&rst
ixpk= 3240, nxpk= 20, iat=1077,1079, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 73 CYS HN 72 GLU HA 3.5 (# 3241:20 Unique)
&rst
ixpk= 3241, nxpk= 20, iat=1092,1079, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3242 26 ARG HA 2.8 (# 3242:20 Single)
&rst
ixpk= 3242, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 408, 384,
&end
#
# 43 ILE HN 26 ARG HA 5.5 (# 3243:20 Unique)
&rst
ixpk= 3243, nxpk= 20, iat= 625, 386, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3244 26 ARG HA 3.5 (# 3244:20 Single)
&rst
ixpk= 3244, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 391, 392, 414, 415, 416, 418, 419, 420,
&end
#
# 26 ARG HG+ 26 ARG HA 4.5 (# 3245:20 Unique)
&rst
ixpk= 3245, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 391, 392,
&end
#
# 26 ARG HB3 26 ARG HA 4.5 (# 3246:20 Unique)
&rst
ixpk= 3246, nxpk= 20, iat= 389, 386, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3247 26 ARG HA 4.5 (# 3247:20 Single)
&rst
ixpk= 3247, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57,
igr1=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359,
360, 361, 631, 632, 633,
&end
#
# 1 MET HB- 1 MET HA 4.5 (# 3249:20 Unique)
&rst
ixpk= 3249, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 8, 9,
&end
#
# 43 ILE HN 26 ARG HA 4.5 (# 3250:20 Unique)
&rst
ixpk= 3250, nxpk= 20, iat= 625, 386, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 42 GLU HG+ 26 ARG HA 5.5 (# 3251:20 Unique)
&rst
ixpk= 3251, nxpk= 20, iat= -1, 386, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 617, 618,
&end
#
# 1 MET HB+ 1 MET HA 3.5 (# 3252:20 Unique)
&rst
ixpk= 3252, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 8, 9,
&end
#
# 2 ALA HN 1 MET HA 4.5 (# 3253:20 Unique)
&rst
ixpk= 3253, nxpk= 20, iat= 21, 6, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3254 41 LYS HA 4.5 (# 3254:20 Single)
&rst
ixpk= 3254, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 598, 599, 614, 615,
&end
#
# 2 ALA MB 1 MET HA 5.5 (# 3256:20 Unique)
&rst
ixpk= 3256, nxpk= 20, iat= -1, 6, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 25, 26, 27,
&end
#
# 41 LYS HG+ 41 LYS HA 4.5 (# 3260:20 Unique)
&rst
ixpk= 3260, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 595, 596,
&end
#
# 6 LEU MDX 41 LYS HA 5.5 (# 3261:20 Unique)
&rst
ixpk= 3261, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 41 LYS HN 41 LYS HA 3.5 (# 3262:20 Unique)
&rst
ixpk= 3262, nxpk= 20, iat= 588, 590, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3263 41 LYS HA 2.8 (# 3263:20 Single)
&rst
ixpk= 3263, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 592, 593, 592, 593,
&end
#
# 0 AMB 20-2:3264 41 LYS HA 5.5 (# 3264:20 Single)
&rst
ixpk= 3264, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 612, 579,
&end
#
# 0 AMB 20-2:3265 41 LYS HA 5.5 (# 3265:20 Single)
&rst
ixpk= 3265, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 612, 579,
&end
#
# 42 GLU HN 41 LYS HA 2.8 (# 3266:20 Unique)
&rst
ixpk= 3266, nxpk= 20, iat= 610, 590, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 41 LYS HG- 41 LYS HA 4.5 (# 3267:20 Unique)
&rst
ixpk= 3267, nxpk= 20, iat= -1, 590, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 595, 596,
&end
#
# 0 AMB 20-2:3274 42 GLU HA 3.5 (# 3274:20 Single)
&rst
ixpk= 3274, nxpk= 20, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,
igr1= 631, 632, 633, 355, 356, 357, 359, 360, 361, 355,
356, 357, 359, 360, 361,
&end
#
# 0 AMB 20-2:3275 42 GLU HA 5.5 (# 3275:20 Single)
&rst
ixpk= 3275, nxpk= 20, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 595, 596, 635, 636,
&end
#
# 0 AMB 20-2:3276 42 GLU HA 5.5 (# 3276:20 Single)
&rst
ixpk= 3276, nxpk= 20, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 635, 636, 391, 392,
&end
#
# 42 GLU HB- 42 GLU HA 3.5 (# 3279:20 Unique)
&rst
ixpk= 3279, nxpk= 20, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 614, 615,
&end
#
# 43 ILE HN 42 GLU HA 2.8 (# 3280:20 Unique)
&rst
ixpk= 3280, nxpk= 20, iat= 625, 612, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3281 42 GLU HA 2.8 (# 3281:20 Single)
&rst
ixpk= 3281, nxpk= 20, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 614, 615, 617, 618,
&end
#
# 27 VAL HN 42 GLU HA 3.5 (# 3282:20 Unique)
&rst
ixpk= 3282, nxpk= 20, iat= 408, 612, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 42 GLU HG+ 42 GLU HA 4.5 (# 3284:20 Unique)
&rst
ixpk= 3284, nxpk= 20, iat= -1, 612, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 617, 618,
&end
#
# 121 ALA HN 91 TYR HA 4.5 (# 3285:20 Unique)
&rst
ixpk= 3285, nxpk= 20, iat=1841,1369, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 42 GLU HN 42 GLU HA 4.5 (# 3286:20 Unique)
&rst
ixpk= 3286, nxpk= 20, iat= 610, 612, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 91 TYR HB- 91 TYR HA 4.5 (# 3287:20 Unique)
&rst
ixpk= 3287, nxpk= 20, iat= -1,1369, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1371,1372,
&end
#
# 26 ARG HA 42 GLU HA 3.5 (# 3290:20 Unique)
&rst
ixpk= 3290, nxpk= 20, iat= 386, 612, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 92 GLY HN 91 TYR HA 4.5 (# 3291:20 Unique)
&rst
ixpk= 3291, nxpk= 20, iat=1388,1369, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 118 VAL MGY 117 GLU HA 5.5 (# 3293:20 Unique)
&rst
ixpk= 3293, nxpk= 20, iat= -1,1774, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 117 GLU HB+ 117 GLU HA 3.5 (# 3294:20 Unique)
&rst
ixpk= 3294, nxpk= 20, iat= -1,1774, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1776,1777,
&end
#
# 117 GLU HB- 117 GLU HA 3.5 (# 3296:20 Unique)
&rst
ixpk= 3296, nxpk= 20, iat= -1,1774, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1776,1777,
&end
#
# 118 VAL HN 117 GLU HA 2.8 (# 3298:20 Unique)
&rst
ixpk= 3298, nxpk= 20, iat=1787,1774, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 91 TYR HB+ 91 TYR HA 4.5 (# 3300:20 Unique)
&rst
ixpk= 3300, nxpk= 20, iat= -1,1369, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1371,1372,
&end
#
# 0 AMB 20-2:3301 39 GLU HA 4.5 (# 3301:20 Single)
&rst
ixpk= 3301, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 554, 544,
&end
#
# 91 TYR HA 91 TYR HD 5.5 (# 3302:20)
&rst
ixpk= 3302, nxpk= 20, iat=1369, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1375,1384,
&end
#
# 39 GLU HB+ 39 GLU HA 2.8 (# 3304:20 Unique)
&rst
ixpk= 3304, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 566, 567,
&end
#
# 39 GLU HB- 39 GLU HA 2.8 (# 3305:20 Unique)
&rst
ixpk= 3305, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 566, 567,
&end
#
# 40 SER HN 39 GLU HA 2.8 (# 3307:20 Unique)
&rst
ixpk= 3307, nxpk= 20, iat= 577, 564, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 118 VAL MGX 117 GLU HA 5.5 (# 3308:20 Unique)
&rst
ixpk= 3308, nxpk= 20, iat= -1,1774, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:3310 39 GLU HA 3.5 (# 3310:20 Single)
&rst
ixpk= 3310, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 569, 570, 569, 570,
&end
#
# 117 GLU HG- 117 GLU HA 4.5 (# 3311:20 Unique)
&rst
ixpk= 3311, nxpk= 20, iat= -1,1774, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1779,1780,
&end
#
# 117 GLU HG+ 117 GLU HA 3.5 (# 3314:20 Unique)
&rst
ixpk= 3314, nxpk= 20, iat= -1,1774, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1779,1780,
&end
#
# 6 LEU MDX 39 GLU HA 4.5 (# 3317:20 Unique)
&rst
ixpk= 3317, nxpk= 20, iat= -1, 564, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 49 TRP HD1 49 TRP HA 4.5 (# 3321:20 Unique)
&rst
ixpk= 3321, nxpk= 20, iat= 742, 736, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 49 TRP HB+ 49 TRP HA 2.8 (# 3323:20 Unique)
&rst
ixpk= 3323, nxpk= 20, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 738, 739,
&end
#
# 49 TRP HB- 49 TRP HA 2.8 (# 3325:20 Unique)
&rst
ixpk= 3325, nxpk= 20, iat= -1, 736, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 738, 739,
&end
#
# 113 TYR HN 112 LYS HA 5.5 (# 3326:20 Unique)
&rst
ixpk= 3326, nxpk= 20, iat=1704,1684, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 112 LYS HD+ 112 LYS HA 4.5 (# 3327:20 Unique)
&rst
ixpk= 3327, nxpk= 20, iat= -1,1684, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1692,1693,
&end
#
# 112 LYS HG+ 112 LYS HA 2.8 (# 3328:20 Unique)
&rst
ixpk= 3328, nxpk= 20, iat= -1,1684, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1689,1690,
&end
#
# 113 TYR HN 112 LYS HA 5.5 (# 3329:20 Unique)
&rst
ixpk= 3329, nxpk= 20, iat=1704,1684, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3330 112 LYS HA 2.8 (# 3330:20 Single)
&rst
ixpk= 3330, nxpk= 20, iat= -1,1684, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1692,1693,1686,1687,
&end
#
# 49 TRP HE3 49 TRP HA 5.5 (# 3332:20 Unique)
&rst
ixpk= 3332, nxpk= 20, iat= 753, 736, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 111 ALA MB 112 LYS HA 4.5 (# 3333:20 Unique)
&rst
ixpk= 3333, nxpk= 20, iat= -1,1684, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1676,1677,1678,
&end
#
# 50 ALA HN 49 TRP HA 4.5 (# 3334:20 Unique)
&rst
ixpk= 3334, nxpk= 20, iat= 758, 736, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 112 LYS HB- 112 LYS HA 2.8 (# 3336:20 Unique)
&rst
ixpk= 3336, nxpk= 20, iat= -1,1684, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1686,1687,
&end
#
# 112 LYS HN 112 LYS HA 3.5 (# 3338:20 Unique)
&rst
ixpk= 3338, nxpk= 20, iat=1682,1684, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3339 93 TYR HA 5.5 (# 3339:20 Single)
&rst
ixpk= 3339, nxpk= 20, iat= -1,1397, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1395,1129,
&end
#
# 100 ALA HN 93 TYR HA 5.5 (# 3342:20 Unique)
&rst
ixpk= 3342, nxpk= 20, iat=1496,1397, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 93 TYR HB- 93 TYR HA 4.5 (# 3343:20 Unique)
&rst
ixpk= 3343, nxpk= 20, iat= -1,1397, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1399,1400,
&end
#
# 94 SER HN 93 TYR HA 4.5 (# 3346:20 Unique)
&rst
ixpk= 3346, nxpk= 20, iat=1416,1397, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 93 TYR HB+ 93 TYR HA 5.5 (# 3350:20 Unique)
&rst
ixpk= 3350, nxpk= 20, iat= -1,1397, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1399,1400,
&end
#
# 67 GLN HE2- 64 MET HA 5.5 (# 3353:20 Unique)
&rst
ixpk= 3353, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1031,1032,
&end
#
# 0 AMB 20-2:3354 64 MET HA 5.5 (# 3354:20 Single)
&rst
ixpk= 3354, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 997, 992, 993,
&end
#
# 64 MET HG- 64 MET HA 3.5 (# 3355:20 Unique)
&rst
ixpk= 3355, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 970, 971,
&end
#
# 67 GLN HN 64 MET HA 4.5 (# 3356:20 Unique)
&rst
ixpk= 3356, nxpk= 20, iat=1019, 965, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 65 GLN HN 64 MET HA 4.5 (# 3358:20 Unique)
&rst
ixpk= 3358, nxpk= 20, iat= 980, 965, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 64 MET HG+ 64 MET HA 3.5 (# 3359:20 Unique)
&rst
ixpk= 3359, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 970, 971,
&end
#
# 64 MET HN 64 MET HA 3.5 (# 3360:20 Unique)
&rst
ixpk= 3360, nxpk= 20, iat= 963, 965, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 67 GLN HB2 64 MET HA 3.5 (# 3361:20 Unique)
&rst
ixpk= 3361, nxpk= 20, iat=1023, 965, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3362 64 MET HA 2.8 (# 3362:20 Single)
&rst
ixpk= 3362, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1047,1026,1027,
&end
#
# 0 AMB 20-2:3363 6 LEU HA 5.5 (# 3363:20 Single)
&rst
ixpk= 3363, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1= 601, 602, 61, 62,1048,
&end
#
# 64 MET HB3 64 MET HA 3.5 (# 3364:20 Unique)
&rst
ixpk= 3364, nxpk= 20, iat= 968, 965, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3366 6 LEU HA 5.5 (# 3366:20 Single)
&rst
ixpk= 3366, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 595, 596, 107, 108, 109, 111, 112, 113,
&end
#
# 52 TYR HB+ 52 TYR HA 4.5 (# 3367:20 Unique)
&rst
ixpk= 3367, nxpk= 20, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 787, 788,
&end
#
# 64 MET ME 64 MET HA 3.5 (# 3368:20 Unique)
&rst
ixpk= 3368, nxpk= 20, iat= -1, 965, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 974, 975, 976,
&end
#
# 53 HIS HN 52 TYR HA 4.5 (# 3369:20 Unique)
&rst
ixpk= 3369, nxpk= 20, iat= 804, 785, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 7 ALA HN 6 LEU HA 4.5 (# 3370:20 Unique)
&rst
ixpk= 3370, nxpk= 20, iat= 88, 71, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3371 40 SER HA 5.5 (# 3371:20 Single)
&rst
ixpk= 3371, nxpk= 20, iat= -1, 579, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 429, 394, 395,
&end
#
# 9 ILE QD1 6 LEU HA 2.8 (# 3372:20 Unique)
&rst
ixpk= 3372, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 130, 131, 132,
&end
#
# 52 TYR HD 52 TYR HA 3.5 (# 3373:20 Unique)
&rst
ixpk= 3373, nxpk= 20, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 791, 800,
&end
#
# 52 TYR HB- 52 TYR HA 3.5 (# 3375:20 Unique)
&rst
ixpk= 3375, nxpk= 20, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 787, 788,
&end
#
# 6 LEU HG 6 LEU HA 3.5 (# 3377:20 Unique)
&rst
ixpk= 3377, nxpk= 20, iat= 76, 71, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HB2 64 MET HA 3.5 (# 3378:20 Unique)
&rst
ixpk= 3378, nxpk= 20, iat= 967, 965, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 28 HIS HA 40 SER HA 3.5 (# 3379:20 Unique)
&rst
ixpk= 3379, nxpk= 20, iat= 426, 579, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU MDY 6 LEU HA 2.8 (# 3381:20 Unique)
&rst
ixpk= 3381, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HB2 6 LEU HA 3.5 (# 3382:20 Unique)
&rst
ixpk= 3382, nxpk= 20, iat= 73, 71, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3384 6 LEU HA 3.5 (# 3384:20 Single)
&rst
ixpk= 3384, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 117, 98,
&end
#
# 6 LEU HN 6 LEU HA 3.5 (# 3385:20 Unique)
&rst
ixpk= 3385, nxpk= 20, iat= 69, 71, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU HB3 6 LEU HA 2.8 (# 3386:20 Unique)
&rst
ixpk= 3386, nxpk= 20, iat= 74, 71, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 40 SER HN 40 SER HA 4.5 (# 3388:20 Unique)
&rst
ixpk= 3388, nxpk= 20, iat= 577, 579, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 40 SER HB3 40 SER HA 3.5 (# 3389:20 Unique)
&rst
ixpk= 3389, nxpk= 20, iat= 582, 579, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 41 LYS HN 40 SER HA 2.8 (# 3390:20 Unique)
&rst
ixpk= 3390, nxpk= 20, iat= 588, 579, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 9 ILE HG1+ 6 LEU HA 4.5 (# 3391:20 Unique)
&rst
ixpk= 3391, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 127, 128,
&end
#
# 0 AMB 20-2:3392 6 LEU HA 4.5 (# 3392:20 Single)
&rst
ixpk= 3392, nxpk= 20, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 127, 128, 598, 599,
&end
#
# 40 SER HB2 40 SER HA 3.5 (# 3393:20 Unique)
&rst
ixpk= 3393, nxpk= 20, iat= 581, 579, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 29 SER HN 40 SER HA 4.5 (# 3394:20 Unique)
&rst
ixpk= 3394, nxpk= 20, iat= 441, 579, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 6 LEU MDX 40 SER HA 3.5 (# 3395:20 Unique)
&rst
ixpk= 3395, nxpk= 20, iat= -1, 579, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 62 GLY HN 63 ASP HA 5.5 (# 3396:20 Unique)
&rst
ixpk= 3396, nxpk= 20, iat= 944, 953, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3397 0 AMB 20-1:3397 3.5 (# 3397:20 Double)
&rst
ixpk= 3397, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27,
igr1= 200, 201, 391, 392, 414, 415, 416, 418, 419, 420,
igr2= 192, 579,
&end
#
# 0 AMB 20-2:3399 0 AMB 20-1:3399 5.5 (# 3399:20 Double)
&rst
ixpk= 3399, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 686, 687, 564, 443,
igr2= 192, 579,
&end
#
# 97 TYR HB+ 97 TYR HA 4.5 (# 3401:20 Unique)
&rst
ixpk= 3401, nxpk= 20, iat= -1,1456, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1458,1459,
&end
#
# 14 ILE HN 14 ILE HA 4.5 (# 3403:20 Unique)
&rst
ixpk= 3403, nxpk= 20, iat= 190, 192, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 97 TYR HD 97 TYR HA 3.5 (# 3404:20 Unique)
&rst
ixpk= 3404, nxpk= 20, iat= -1,1456, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1462,1471,
&end
#
# 0 AMB 20-2:3406 0 AMB 20-1:3406 2.8 (# 3406:20 Double)
&rst
ixpk= 3406, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 196, 197, 198, 78, 79, 80, 82, 83, 84,
igr2= 192, 579,
&end
#
# 97 TYR HB- 97 TYR HA 4.5 (# 3407:20 Unique)
&rst
ixpk= 3407, nxpk= 20, iat= -1,1456, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1458,1459,
&end
#
# 14 ILE HB 14 ILE HA 3.5 (# 3408:20 Unique)
&rst
ixpk= 3408, nxpk= 20, iat= 194, 192, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3412 0 AMB 20-1:3412 5.5 (# 3412:20 Double)
&rst
ixpk= 3412, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 200, 201, 76,
igr2= 192, 579,
&end
#
# 96 ALA MB 97 TYR HA 5.5 (# 3413:20 Unique)
&rst
ixpk= 3413, nxpk= 20, iat= -1,1456, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1448,1449,1450,
&end
#
# 54 ALA MB 55 ASP HA 5.5 (# 3415:20 Unique)
&rst
ixpk= 3415, nxpk= 20, iat= -1, 833, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 825, 826, 827,
&end
#
# 64 MET HN 63 ASP HA 4.5 (# 3416:20 Unique)
&rst
ixpk= 3416, nxpk= 20, iat= 963, 953, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3417 63 ASP HA 3.5 (# 3417:20 Single)
&rst
ixpk= 3417, nxpk= 20, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1004,1005,1007,1008,
&end
#
# 63 ASP HB2 63 ASP HA 2.8 (# 3418:20 Unique)
&rst
ixpk= 3418, nxpk= 20, iat= 955, 953, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 63 ASP HB3 63 ASP HA 3.5 (# 3419:20 Unique)
&rst
ixpk= 3419, nxpk= 20, iat= 956, 953, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 63 ASP HN 63 ASP HA 3.5 (# 3420:20 Unique)
&rst
ixpk= 3420, nxpk= 20, iat= 951, 953, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 97 TYR HN 97 TYR HA 4.5 (# 3421:20 Unique)
&rst
ixpk= 3421, nxpk= 20, iat=1454,1456, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 46 GLY HN 14 ILE HA 4.5 (# 3422:20 Unique)
&rst
ixpk= 3422, nxpk= 20, iat= 684, 192, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 66 LYS HG- 63 ASP HA 5.5 (# 3423:20 Unique)
&rst
ixpk= 3423, nxpk= 20, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1004,1005,
&end
#
# 66 LYS HN 63 ASP HA 4.5 (# 3426:20 Unique)
&rst
ixpk= 3426, nxpk= 20, iat= 997, 953, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 66 LYS HB+ 63 ASP HA 3.5 (# 3427:20 Unique)
&rst
ixpk= 3427, nxpk= 20, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1001,1002,
&end
#
# 0 AMB 20-2:3429 63 ASP HA 5.5 (# 3429:20 Single)
&rst
ixpk= 3429, nxpk= 20, iat= -1, 953, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 946, 947, 919,
&end
#
# 58 ASP HB+ 55 ASP HA 4.5 (# 3430:20 Unique)
&rst
ixpk= 3430, nxpk= 20, iat= -1, 833, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 887, 888,
&end
#
# 58 ASP HN 55 ASP HA 5.5 (# 3431:20 Unique)
&rst
ixpk= 3431, nxpk= 20, iat= 883, 833, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 79 ILE HB 21 LYS HA 5.5 (# 3432:20 Unique)
&rst
ixpk= 3432, nxpk= 20, iat=1171, 289, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 78 ARG HG+ 21 LYS HA 5.5 (# 3433:20 Unique)
&rst
ixpk= 3433, nxpk= 20, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1150,1151,
&end
#
# 58 ASP HB- 55 ASP HA 4.5 (# 3434:20 Unique)
&rst
ixpk= 3434, nxpk= 20, iat= -1, 833, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 887, 888,
&end
#
# 55 ASP HB3 55 ASP HA 3.5 (# 3435:20 Unique)
&rst
ixpk= 3435, nxpk= 20, iat= 836, 833, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3436 55 ASP HA 3.5 (# 3436:20 Single)
&rst
ixpk= 3436, nxpk= 20, iat= -1, 833, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 831, 843,
&end
#
# 55 ASP HB2 55 ASP HA 2.8 (# 3437:20 Unique)
&rst
ixpk= 3437, nxpk= 20, iat= 835, 833, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 22 TYR HN 21 LYS HA 3.5 (# 3440:20 Unique)
&rst
ixpk= 3440, nxpk= 20, iat= 309, 289, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 21 LYS HB3 21 LYS HA 4.5 (# 3441:20 Unique)
&rst
ixpk= 3441, nxpk= 20, iat= 292, 289, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 78 ARG HD+ 21 LYS HA 4.5 (# 3442:20 Unique)
&rst
ixpk= 3442, nxpk= 20, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1153,1154,
&end
#
# 0 AMB 20-2:3443 11 ASP HA 5.5 (# 3443:20 Single)
&rst
ixpk= 3443, nxpk= 20, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1619,1620, 598, 599,1616,1617,1614, 614, 615,
&end
#
# 71 CYS HB3 71 CYS HA 3.5 (# 3445:20 Unique)
&rst
ixpk= 3445, nxpk= 20, iat=1071,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 43 ILE QD1 11 ASP HA 5.5 (# 3446:20 Unique)
&rst
ixpk= 3446, nxpk= 20, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 638, 639, 640,
&end
#
# 27 VAL HA 71 CYS HA 3.5 (# 3447:20 Unique)
&rst
ixpk= 3447, nxpk= 20, iat= 410,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3448 21 LYS HA 5.5 (# 3448:20 Single)
&rst
ixpk= 3448, nxpk= 20, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1153,1154, 300, 301,
&end
#
# 71 CYS HB2 71 CYS HA 3.5 (# 3449:20 Unique)
&rst
ixpk= 3449, nxpk= 20, iat=1070,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 72 GLU HN 71 CYS HA 2.8 (# 3452:20 Unique)
&rst
ixpk= 3452, nxpk= 20, iat=1077,1068, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 11 ASP HB- 11 ASP HA 2.8 (# 3453:20 Unique)
&rst
ixpk= 3453, nxpk= 20, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 154, 155,
&end
#
# 78 ARG HB+ 21 LYS HA 5.5 (# 3454:20 Unique)
&rst
ixpk= 3454, nxpk= 20, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1147,1148,
&end
#
# 11 ASP HB+ 11 ASP HA 3.5 (# 3455:20 Unique)
&rst
ixpk= 3455, nxpk= 20, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 154, 155,
&end
#
# 28 HIS HD2 71 CYS HA 4.5 (# 3456:20 Unique)
&rst
ixpk= 3456, nxpk= 20, iat= 437,1068, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 71 CYS HN 71 CYS HA 3.5 (# 3457:20 Unique)
&rst
ixpk= 3457, nxpk= 20, iat=1066,1068, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 43 ILE QG2 11 ASP HA 2.8 (# 3458:20 Unique)
&rst
ixpk= 3458, nxpk= 20, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 631, 632, 633,
&end
#
# 12 VAL HN 11 ASP HA 4.5 (# 3459:20 Unique)
&rst
ixpk= 3459, nxpk= 20, iat= 162, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3460 71 CYS HA 3.5 (# 3460:20 Single)
&rst
ixpk= 3460, nxpk= 20, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 5.22, r4= 5.72,
igr1= 414, 415, 416, 418, 419, 420, 371, 372, 373, 391,
392,
&end
#
# 0 AMB 20-2:3461 0 AMB 20-1:3461 4.5 (# 3461:20 Double)
&rst
ixpk= 3461, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1616,1617, 297, 298,
igr2=1611, 770,
&end
#
# 21 LYS HB2 21 LYS HA 5.5 (# 3462:20 Unique)
&rst
ixpk= 3462, nxpk= 20, iat= 291, 289, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 44 VAL HN 11 ASP HA 4.5 (# 3465:20 Unique)
&rst
ixpk= 3465, nxpk= 20, iat= 644, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3466 11 ASP HA 4.5 (# 3466:20 Single)
&rst
ixpk= 3466, nxpk= 20, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654,
655, 656,
&end
#
# 43 ILE HA 11 ASP HA 4.5 (# 3467:20 Unique)
&rst
ixpk= 3467, nxpk= 20, iat= 627, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3469 51 GLU HA 4.5 (# 3469:20 Single)
&rst
ixpk= 3469, nxpk= 20, iat= -1, 770, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 760, 736, 289,
&end
#
# 108 LYS HN 108 LYS HA 3.5 (# 3474:20 Unique)
&rst
ixpk= 3474, nxpk= 20, iat=1609,1611, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 112 LYS HB+ 108 LYS HA 5.5 (# 3475:20 Unique)
&rst
ixpk= 3475, nxpk= 20, iat= -1,1611, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1686,1687,
&end
#
# 61 SER HN 58 ASP HA 5.5 (# 3476:20 Unique)
&rst
ixpk= 3476, nxpk= 20, iat= 933, 885, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3477 0 AMB 20-1:3477 2.8 (# 3477:20 Double)
&rst
ixpk= 3477, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.35, r4= 4.85,
igr1=1616,1617,1619,1620,1614, 297, 298,
igr2=1611, 770,
&end
#
# 0 AMB 20-2:3478 108 LYS HA 4.5 (# 3478:20 Single)
&rst
ixpk= 3478, nxpk= 20, iat= -1,1611, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 168, 169, 170, 172, 173, 174,1689,1690,
&end
#
# 0 AMB 20-2:3480 108 LYS HA 2.8 (# 3480:20 Single)
&rst
ixpk= 3480, nxpk= 20, iat= -1,1611, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16,
igr1=1619,1620,1676,1677,1678,
&end
#
# 111 ALA HN 108 LYS HA 4.5 (# 3481:20 Unique)
&rst
ixpk= 3481, nxpk= 20, iat=1672,1611, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 61 SER HB+ 58 ASP HA 4.5 (# 3482:20 Unique)
&rst
ixpk= 3482, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 937, 938,
&end
#
# 0 AMB 20-2:3483 0 AMB 20-1:3483 4.5 (# 3483:20 Double)
&rst
ixpk= 3483, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 783,1631,
igr2= 770,1611,
&end
#
# 0 AMB 20-2:3484 0 AMB 20-1:3484 2.8 (# 3484:20 Double)
&rst
ixpk= 3484, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61,
igr1= 775, 776, 772, 773,1613,
igr2= 770,1611,
&end
#
# 58 ASP HB+ 58 ASP HA 3.5 (# 3485:20 Unique)
&rst
ixpk= 3485, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 887, 888,
&end
#
# 0 AMB 20-2:3486 58 ASP HA 4.5 (# 3486:20 Single)
&rst
ixpk= 3486, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 937, 938, 867,
&end
#
# 58 ASP HB- 58 ASP HA 2.8 (# 3487:20 Unique)
&rst
ixpk= 3487, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 887, 888,
&end
#
# 105 SER HB2 102 HIS HA 4.5 (# 3488:20 Unique)
&rst
ixpk= 3488, nxpk= 20, iat=1573,1525, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 58 ASP HN 58 ASP HA 3.5 (# 3489:20 Unique)
&rst
ixpk= 3489, nxpk= 20, iat= 883, 885, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 90 VAL MGX 102 HIS HA 4.5 (# 3490:20 Unique)
&rst
ixpk= 3490, nxpk= 20, iat= -1,1525, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 102 HIS HB3 102 HIS HA 3.5 (# 3492:20 Unique)
&rst
ixpk= 3492, nxpk= 20, iat=1528,1525, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HN 102 HIS HA 3.5 (# 3493:20 Unique)
&rst
ixpk= 3493, nxpk= 20, iat=1569,1525, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 104 ILE HN 102 HIS HA 5.5 (# 3495:20 Unique)
&rst
ixpk= 3495, nxpk= 20, iat=1550,1525, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 62 GLY HN 58 ASP HA 5.5 (# 3496:20 Unique)
&rst
ixpk= 3496, nxpk= 20, iat= 944, 885, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3497 102 HIS HA 4.5 (# 3497:20 Single)
&rst
ixpk= 3497, nxpk= 20, iat= -1,1525, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 355, 356, 357, 359, 360, 361,1500,1501,1502,
&end
#
# 102 HIS HB2 102 HIS HA 3.5 (# 3498:20 Unique)
&rst
ixpk= 3498, nxpk= 20, iat=1527,1525, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HB3 102 HIS HA 5.5 (# 3499:20 Unique)
&rst
ixpk= 3499, nxpk= 20, iat=1574,1525, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 102 HIS HN 102 HIS HA 3.5 (# 3500:20 Unique)
&rst
ixpk= 3500, nxpk= 20, iat=1523,1525, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 9 ILE HG1+ 9 ILE HA 3.5 (# 3501:20 Unique)
&rst
ixpk= 3501, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 127, 128,
&end
#
# 9 ILE QG2 9 ILE HA 2.8 (# 3503:20 Unique)
&rst
ixpk= 3503, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 123, 124, 125,
&end
#
# 10 PRO HD+ 9 ILE HA 2.8 (# 3504:20 Unique)
&rst
ixpk= 3504, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 137, 138,
&end
#
# 9 ILE HG1- 9 ILE HA 3.5 (# 3505:20 Unique)
&rst
ixpk= 3505, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 127, 128,
&end
#
# 10 PRO HD- 9 ILE HA 2.8 (# 3506:20 Unique)
&rst
ixpk= 3506, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 137, 138,
&end
#
# 9 ILE HN 9 ILE HA 3.5 (# 3508:20 Unique)
&rst
ixpk= 3508, nxpk= 20, iat= 117, 119, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3509 102 HIS HA 5.5 (# 3509:20 Single)
&rst
ixpk= 3509, nxpk= 20, iat= -1,1525, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1=1821,1822,1821,1822,1542,
&end
#
# 0 AMB 20-2:3510 58 ASP HA 3.5 (# 3510:20 Single)
&rst
ixpk= 3510, nxpk= 20, iat= -1, 885, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 895, 870, 879,
&end
#
# 10 PRO HG+ 9 ILE HA 4.5 (# 3511:20 Unique)
&rst
ixpk= 3511, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 140, 141,
&end
#
# 0 AMB 20-2:3513 9 ILE HA 5.5 (# 3513:20 Single)
&rst
ixpk= 3513, nxpk= 20, iat= -1, 119, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 102, 103, 143, 144,
&end
#
# 0 AMB 20-2:3514 51 GLU HA 2.8 (# 3514:20 Single)
&rst
ixpk= 3514, nxpk= 20, iat= -1, 770, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 775, 776, 772, 773,
&end
#
# 29 SER HB+ 29 SER HA 3.5 (# 3515:20 Unique)
&rst
ixpk= 3515, nxpk= 20, iat= -1, 443, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 445, 446,
&end
#
# 6 LEU MDY 29 SER HA 4.5 (# 3516:20 Unique)
&rst
ixpk= 3516, nxpk= 20, iat= -1, 443, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 29 SER HB- 29 SER HA 3.5 (# 3517:20 Unique)
&rst
ixpk= 3517, nxpk= 20, iat= -1, 443, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 445, 446,
&end
#
# 9 ILE HB 9 ILE HA 3.5 (# 3519:20 Unique)
&rst
ixpk= 3519, nxpk= 20, iat= 121, 119, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3522 29 SER HA 5.5 (# 3522:20 Single)
&rst
ixpk= 3522, nxpk= 20, iat= -1, 443, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 51, 52, 53, 74,
&end
#
# 29 SER HN 29 SER HA 3.5 (# 3524:20 Unique)
&rst
ixpk= 3524, nxpk= 20, iat= 441, 443, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 30 ALA HN 29 SER HA 2.8 (# 3525:20 Unique)
&rst
ixpk= 3525, nxpk= 20, iat= 452, 443, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 74 LEU HN 73 CYS HA 2.8 (# 3528:20 Unique)
&rst
ixpk= 3528, nxpk= 20, iat=1103,1094, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 73 CYS HA 74 LEU HA 5.5 (# 3529:20)
&rst
ixpk= 3529, nxpk= 20, iat=1094,1105, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 75 GLY HN 73 CYS HA 5.5 (# 3531:20 Unique)
&rst
ixpk= 3531, nxpk= 20, iat=1122,1094, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3532 73 CYS HA 3.5 (# 3532:20 Single)
&rst
ixpk= 3532, nxpk= 20, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 371, 372, 373, 336, 337, 338, 340, 341, 342,
&end
#
# 26 ARG HN 73 CYS HA 4.5 (# 3535:20 Unique)
&rst
ixpk= 3535, nxpk= 20, iat= 384,1094, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 57 TYR HE 73 CYS HA 5.5 (# 3536:20 Unique)
&rst
ixpk= 3536, nxpk= 20, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 872, 877,
&end
#
# 73 CYS HB- 73 CYS HA 4.5 (# 3538:20 Unique)
&rst
ixpk= 3538, nxpk= 20, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1096,1097,
&end
#
# 82 GLN HN 82 GLN HA 5.5 (# 3539:20 Unique)
&rst
ixpk= 3539, nxpk= 20, iat=1214,1216, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 57 TYR HE 73 CYS HA 5.5 (# 3540:20 Unique)
&rst
ixpk= 3540, nxpk= 20, iat= -1,1094, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 872, 877,
&end
#
# 82 GLN HN 82 GLN HA 4.5 (# 3541:20 Unique)
&rst
ixpk= 3541, nxpk= 20, iat=1214,1216, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3542 0 AMB 20-1:3542 2.8 (# 3542:20 Double)
&rst
ixpk= 3542, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1096,1097,1218,1219,1218,1219,
igr2=1094,1216,
&end
#
# 67 GLN HN 66 LYS HA 4.5 (# 3544:20 Unique)
&rst
ixpk= 3544, nxpk= 20, iat=1019, 999, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 82 GLN HG+ 82 GLN HA 4.5 (# 3545:20 Unique)
&rst
ixpk= 3545, nxpk= 20, iat= -1,1216, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1221,1222,
&end
#
# 43 ILE HG1- 43 ILE HA 5.5 (# 3546:20 Unique)
&rst
ixpk= 3546, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 635, 636,
&end
#
# 0 AMB 20-2:3547 66 LYS HA 5.5 (# 3547:20 Single)
&rst
ixpk= 3547, nxpk= 20, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1026,1027,1024,1047,
&end
#
# 68 GLY HN 66 LYS HA 5.5 (# 3548:20 Unique)
&rst
ixpk= 3548, nxpk= 20, iat=1036, 999, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 66 LYS HG+ 66 LYS HA 2.8 (# 3549:20 Unique)
&rst
ixpk= 3549, nxpk= 20, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1004,1005,
&end
#
# 75 GLY HN 73 CYS HA 4.5 (# 3550:20 Unique)
&rst
ixpk= 3550, nxpk= 20, iat=1122,1094, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3551 43 ILE HA 5.5 (# 3551:20 Single)
&rst
ixpk= 3551, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1= 121, 166, 592, 593, 412,
&end
#
# 66 LYS HN 66 LYS HA 3.5 (# 3552:20 Unique)
&rst
ixpk= 3552, nxpk= 20, iat= 997, 999, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 66 LYS HB+ 66 LYS HA 2.8 (# 3553:20 Unique)
&rst
ixpk= 3553, nxpk= 20, iat= -1, 999, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1001,1002,
&end
#
# 43 ILE QD1 43 ILE HA 5.5 (# 3554:20 Unique)
&rst
ixpk= 3554, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 638, 639, 640,
&end
#
# 33 SER HB+ 33 SER HA 3.5 (# 3555:20 Unique)
&rst
ixpk= 3555, nxpk= 20, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 504, 505,
&end
#
# 44 VAL MGX 43 ILE HA 5.5 (# 3556:20 Unique)
&rst
ixpk= 3556, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 44 VAL HN 43 ILE HA 2.8 (# 3557:20 Unique)
&rst
ixpk= 3557, nxpk= 20, iat= 644, 627, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 43 ILE QG2 43 ILE HA 2.8 (# 3558:20 Unique)
&rst
ixpk= 3558, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 631, 632, 633,
&end
#
# 43 ILE HB 43 ILE HA 2.8 (# 3559:20 Unique)
&rst
ixpk= 3559, nxpk= 20, iat= 629, 627, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3560 43 ILE HA 4.5 (# 3560:20 Single)
&rst
ixpk= 3560, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 650, 651, 652, 654, 655, 656, 595, 596,
&end
#
# 0 AMB 20-2:3561 43 ILE HA 5.5 (# 3561:20 Single)
&rst
ixpk= 3561, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1619,1620,1616,1617, 598, 599, 667, 668, 369,
&end
#
# 43 ILE HN 43 ILE HA 4.5 (# 3562:20 Unique)
&rst
ixpk= 3562, nxpk= 20, iat= 625, 627, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 11 ASP HA 43 ILE HA 4.5 (# 3563:20 Unique)
&rst
ixpk= 3563, nxpk= 20, iat= 152, 627, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HB- 110 LYS HA 3.5 (# 3565:20 Unique)
&rst
ixpk= 3565, nxpk= 20, iat= -1,1652, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1654,1655,
&end
#
# 100 ALA MB 23 VAL HA 5.5 (# 3566:20 Unique)
&rst
ixpk= 3566, nxpk= 20, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1500,1501,1502,
&end
#
# 0 AMB 20-2:3567 0 AMB 20-1:3567 7.0 (# 3567:20 Double)
&rst
ixpk= 3567, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.90, r4=10.40,
igr1=1001,1002, 466, 467,
igr2= 982, 502,
&end
#
# 0 AMB 20-2:3571 43 ILE HA 5.5 (# 3571:20 Single)
&rst
ixpk= 3571, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 635, 636, 595, 596,
&end
#
# 118 VAL MGY 110 LYS HA 3.5 (# 3572:20 Unique)
&rst
ixpk= 3572, nxpk= 20, iat= -1,1652, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 60 VAL HB 59 LYS HA 7.0 (# 3573:20 Unique)
&rst
ixpk= 3573, nxpk= 20, iat= 921, 897, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 65 GLN HE2- 65 GLN HA 5.5 (# 3574:20 Unique)
&rst
ixpk= 3574, nxpk= 20, iat= -1, 982, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 992, 993,
&end
#
# 76 GLY HA- 23 VAL HA 4.5 (# 3576:20 Unique)
&rst
ixpk= 3576, nxpk= 20, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1131,1132,
&end
#
# 77 GLY HN 23 VAL HA 4.5 (# 3578:20 Unique)
&rst
ixpk= 3578, nxpk= 20, iat=1136, 332, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HG- 110 LYS HA 4.5 (# 3579:20 Unique)
&rst
ixpk= 3579, nxpk= 20, iat= -1,1652, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1657,1658,
&end
#
# 67 GLN HN 65 GLN HA 5.5 (# 3582:20 Unique)
&rst
ixpk= 3582, nxpk= 20, iat=1019, 982, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 110 LYS HN 110 LYS HA 4.5 (# 3583:20 Unique)
&rst
ixpk= 3583, nxpk= 20, iat=1650,1652, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 95 MET HB- 95 MET HA 3.5 (# 3586:20 Unique)
&rst
ixpk= 3586, nxpk= 20, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1431,1432,
&end
#
# 95 MET HG- 95 MET HA 4.5 (# 3588:20 Unique)
&rst
ixpk= 3588, nxpk= 20, iat= -1,1429, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1434,1435,
&end
#
# 110 LYS HB+ 110 LYS HA 3.5 (# 3589:20 Unique)
&rst
ixpk= 3589, nxpk= 20, iat= -1,1652, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1654,1655,
&end
#
# 0 AMB 20-2:3590 23 VAL HA 2.8 (# 3590:20 Single)
&rst
ixpk= 3590, nxpk= 20, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 23 VAL HN 23 VAL HA 5.5 (# 3592:20 Unique)
&rst
ixpk= 3592, nxpk= 20, iat= 330, 332, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 65 GLN HB3 65 GLN HA 2.8 (# 3594:20 Unique)
&rst
ixpk= 3594, nxpk= 20, iat= 985, 982, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 66 LYS HN 65 GLN HA 4.5 (# 3595:20 Unique)
&rst
ixpk= 3595, nxpk= 20, iat= 997, 982, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 65 GLN HG+ 65 GLN HA 4.5 (# 3596:20 Unique)
&rst
ixpk= 3596, nxpk= 20, iat= -1, 982, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 987, 988,
&end
#
# 110 LYS HG+ 110 LYS HA 3.5 (# 3597:20 Unique)
&rst
ixpk= 3597, nxpk= 20, iat= -1,1652, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1657,1658,
&end
#
# 24 LEU HN 23 VAL HA 2.8 (# 3598:20 Unique)
&rst
ixpk= 3598, nxpk= 20, iat= 346, 332, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3599 0 AMB 20-1:3599 3.5 (# 3599:20 Double)
&rst
ixpk= 3599, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1=1431,1432, 987, 988,
igr2=1429, 982,
&end
#
# 23 VAL HB 23 VAL HA 3.5 (# 3600:20 Unique)
&rst
ixpk= 3600, nxpk= 20, iat= 334, 332, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3601 65 GLN HA 5.5 (# 3601:20 Single)
&rst
ixpk= 3601, nxpk= 20, iat= -1, 982, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 967,1023,
&end
#
# 69 CYS HN 65 GLN HA 3.5 (# 3602:20 Unique)
&rst
ixpk= 3602, nxpk= 20, iat=1043, 982, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 65 GLN HG- 65 GLN HA 3.5 (# 3603:20 Unique)
&rst
ixpk= 3603, nxpk= 20, iat= -1, 982, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 987, 988,
&end
#
# 76 GLY HA+ 23 VAL HA 3.5 (# 3604:20 Unique)
&rst
ixpk= 3604, nxpk= 20, iat= -1, 332, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1131,1132,
&end
#
# 65 GLN HN 65 GLN HA 2.8 (# 3605:20 Unique)
&rst
ixpk= 3605, nxpk= 20, iat= 980, 982, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3606 43 ILE HA 5.5 (# 3606:20 Single)
&rst
ixpk= 3606, nxpk= 20, iat= -1, 627, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1616,1617, 667, 668,
&end
#
# 62 GLY HN 59 LYS HA 4.5 (# 3608:20 Unique)
&rst
ixpk= 3608, nxpk= 20, iat= 944, 897, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 59 LYS HG+ 59 LYS HA 2.8 (# 3609:20 Unique)
&rst
ixpk= 3609, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 902, 903,
&end
#
# 110 LYS HN 110 LYS HA 5.5 (# 3611:20 Unique)
&rst
ixpk= 3611, nxpk= 20, iat=1650,1652, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 113 TYR HN 110 LYS HA 5.5 (# 3612:20 Unique)
&rst
ixpk= 3612, nxpk= 20, iat=1704,1652, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 83 SER HB+ 83 SER HA 2.8 (# 3613:20 Unique)
&rst
ixpk= 3613, nxpk= 20, iat= -1,1233, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1235,1236,
&end
#
# 59 LYS HB+ 59 LYS HA 2.8 (# 3615:20 Unique)
&rst
ixpk= 3615, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 899, 900,
&end
#
# 66 LYS HE+ 59 LYS HA 5.5 (# 3616:20 Unique)
&rst
ixpk= 3616, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1010,1011,
&end
#
# 90 VAL MGY 79 ILE HA 5.5 (# 3618:20 Unique)
&rst
ixpk= 3618, nxpk= 20, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 60 VAL HN 59 LYS HA 4.5 (# 3619:20 Unique)
&rst
ixpk= 3619, nxpk= 20, iat= 917, 897, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3620 59 LYS HA 5.5 (# 3620:20 Single)
&rst
ixpk= 3620, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 946, 947, 919, 845,
&end
#
# 59 LYS HN 59 LYS HA 3.5 (# 3621:20 Unique)
&rst
ixpk= 3621, nxpk= 20, iat= 895, 897, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 59 LYS HD+ 59 LYS HA 3.5 (# 3622:20 Unique)
&rst
ixpk= 3622, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 905, 906,
&end
#
# 79 ILE HG1- 79 ILE HA 4.5 (# 3624:20 Unique)
&rst
ixpk= 3624, nxpk= 20, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1177,1178,
&end
#
# 58 ASP HB- 59 LYS HA 5.5 (# 3625:20 Unique)
&rst
ixpk= 3625, nxpk= 20, iat= -1, 897, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 887, 888,
&end
#
# 80 SER HN 79 ILE HA 2.8 (# 3626:20 Unique)
&rst
ixpk= 3626, nxpk= 20, iat=1186,1169, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3627 79 ILE HA 2.8 (# 3627:20 Single)
&rst
ixpk= 3627, nxpk= 20, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 3.66, r4= 4.16,
igr1=1177,1178,1173,1174,1175,
&end
#
# 0 AMB 20-2:3628 79 ILE HA 4.5 (# 3628:20 Single)
&rst
ixpk= 3628, nxpk= 20, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72,
igr1=1171,1357,1358,1359,1361,1362,1363,
&end
#
# 79 ILE HN 79 ILE HA 4.5 (# 3629:20 Unique)
&rst
ixpk= 3629, nxpk= 20, iat=1167,1169, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 79 ILE QD1 79 ILE HA 4.5 (# 3632:20 Unique)
&rst
ixpk= 3632, nxpk= 20, iat= -1,1169, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1180,1181,1182,
&end
#
# 0 AMB 20-2:3639 107 GLU HA 3.5 (# 3639:20 Single)
&rst
ixpk= 3639, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1660,1661,1654,1655,
&end
#
# 107 GLU HB+ 107 GLU HA 2.8 (# 3640:20 Unique)
&rst
ixpk= 3640, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1598,1599,
&end
#
# 110 LYS HD- 107 GLU HA 3.5 (# 3642:20 Unique)
&rst
ixpk= 3642, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1660,1661,
&end
#
# 107 GLU HG+ 107 GLU HA 3.5 (# 3643:20 Unique)
&rst
ixpk= 3643, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1601,1602,
&end
#
# 110 LYS HB- 107 GLU HA 3.5 (# 3644:20 Unique)
&rst
ixpk= 3644, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1654,1655,
&end
#
# 107 GLU HN 107 GLU HA 3.5 (# 3645:20 Unique)
&rst
ixpk= 3645, nxpk= 20, iat=1594,1596, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 110 LYS HN 107 GLU HA 4.5 (# 3646:20 Unique)
&rst
ixpk= 3646, nxpk= 20, iat=1650,1596, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 107 GLU HG- 107 GLU HA 3.5 (# 3647:20 Unique)
&rst
ixpk= 3647, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1601,1602,
&end
#
# 0 AMB 20-2:3648 107 GLU HA 5.5 (# 3648:20 Single)
&rst
ixpk= 3648, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1=1657,1658,1676,1677,1678,
&end
#
# 106 THR MG2 107 GLU HA 5.5 (# 3649:20 Unique)
&rst
ixpk= 3649, nxpk= 20, iat= -1,1596, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1586,1587,1588,
&end
#
# 79 ILE QG2 88 ILE HA 4.5 (# 3650:20 Unique)
&rst
ixpk= 3650, nxpk= 20, iat= -1,1317, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1173,1174,1175,
&end
#
# 88 ILE QG2 88 ILE HA 3.5 (# 3653:20 Unique)
&rst
ixpk= 3653, nxpk= 20, iat= -1,1317, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1321,1322,1323,
&end
#
# 44 VAL MGX 105 SER HA 5.5 (# 3658:20 Unique)
&rst
ixpk= 3658, nxpk= 20, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 105 SER HN 105 SER HA 3.5 (# 3659:20 Unique)
&rst
ixpk= 3659, nxpk= 20, iat=1569,1571, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HB3 105 SER HA 3.5 (# 3661:20 Unique)
&rst
ixpk= 3661, nxpk= 20, iat=1574,1571, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HB2 105 SER HA 3.5 (# 3662:20 Unique)
&rst
ixpk= 3662, nxpk= 20, iat=1573,1571, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 44 VAL MGY 105 SER HA 3.5 (# 3663:20 Unique)
&rst
ixpk= 3663, nxpk= 20, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 108 LYS HB2 105 SER HA 5.5 (# 3664:20 Unique)
&rst
ixpk= 3664, nxpk= 20, iat=1613,1571, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 106 THR HN 105 SER HA 4.5 (# 3666:20 Unique)
&rst
ixpk= 3666, nxpk= 20, iat=1580,1571, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3667 105 SER HA 5.5 (# 3667:20 Single)
&rst
ixpk= 3667, nxpk= 20, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1609,1550,
&end
#
# 0 AMB 20-2:3668 105 SER HA 4.5 (# 3668:20 Single)
&rst
ixpk= 3668, nxpk= 20, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38,
igr1=1616,1617,1619,1620,1614,
&end
#
# 0 AMB 20-2:3669 105 SER HA 4.5 (# 3669:20 Single)
&rst
ixpk= 3669, nxpk= 20, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1556,1557,1558, 168, 169, 170, 172, 173, 174,
&end
#
# 24 LEU MDY 105 SER HA 4.5 (# 3670:20 Unique)
&rst
ixpk= 3670, nxpk= 20, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 355, 356, 357, 359, 360, 361,
&end
#
# 19 VAL HN 19 VAL HA 5.5 (# 3671:20 Unique)
&rst
ixpk= 3671, nxpk= 20, iat= 251, 253, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 19 VAL HB 19 VAL HA 4.5 (# 3673:20 Unique)
&rst
ixpk= 3673, nxpk= 20, iat= 255, 253, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 19 VAL HN 19 VAL HA 5.5 (# 3674:20 Unique)
&rst
ixpk= 3674, nxpk= 20, iat= 251, 253, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 19 VAL MG1 19 VAL HA 3.5 (# 3676:20 Unique)
&rst
ixpk= 3676, nxpk= 20, iat= -1, 253, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 257, 258, 259,
&end
#
# 19 VAL MG2 19 VAL HA 3.5 (# 3677:20 Unique)
&rst
ixpk= 3677, nxpk= 20, iat= -1, 253, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 261, 262, 263,
&end
#
# 20 PHE HN 19 VAL HA 2.8 (# 3678:20 Unique)
&rst
ixpk= 3678, nxpk= 20, iat= 267, 253, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 88 ILE HN 118 VAL HA 5.5 (# 3683:20 Unique)
&rst
ixpk= 3683, nxpk= 20, iat=1315,1789, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3684 118 VAL HA 5.5 (# 3684:20 Single)
&rst
ixpk= 3684, nxpk= 20, iat= -1,1789, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1809,1810,1811,1586,1587,1588,
&end
#
# 118 VAL HB 118 VAL HA 4.5 (# 3685:20 Unique)
&rst
ixpk= 3685, nxpk= 20, iat=1791,1789, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3686 118 VAL HA 2.8 (# 3686:20 Single)
&rst
ixpk= 3686, nxpk= 20, iat= -1,1789, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
&end
#
# 119 THR HN 118 VAL HA 2.8 (# 3687:20 Unique)
&rst
ixpk= 3687, nxpk= 20, iat=1803,1789, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3688 118 VAL HA 5.5 (# 3688:20 Single)
&rst
ixpk= 3688, nxpk= 20, iat= -1,1789, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1809,1810,1811,1586,1587,1588,
&end
#
# 125 TYR HN 125 TYR HA 4.5 (# 3689:20 Unique)
&rst
ixpk= 3689, nxpk= 20, iat=1884,1886, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 125 TYR HB- 125 TYR HA 4.5 (# 3690:20 Unique)
&rst
ixpk= 3690, nxpk= 20, iat= -1,1886, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1888,1889,
&end
#
# 125 TYR HD 125 TYR HA 4.5 (# 3692:20 Unique)
&rst
ixpk= 3692, nxpk= 20, iat= -1,1886, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1892,1901,
&end
#
# 118 VAL HN 118 VAL HA 3.5 (# 3693:20 Unique)
&rst
ixpk= 3693, nxpk= 20, iat=1787,1789, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 125 TYR HB+ 125 TYR HA 3.5 (# 3695:20 Unique)
&rst
ixpk= 3695, nxpk= 20, iat= -1,1886, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1888,1889,
&end
#
# 93 TYR HN 125 TYR HA 4.5 (# 3696:20 Unique)
&rst
ixpk= 3696, nxpk= 20, iat=1395,1886, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 45 ARG HE 12 VAL HA 4.5 (# 3698:20 Unique)
&rst
ixpk= 3698, nxpk= 20, iat= 673, 164, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 125 TYR HD 125 TYR HA 4.5 (# 3699:20 Unique)
&rst
ixpk= 3699, nxpk= 20, iat= -1,1886, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1892,1901,
&end
#
# 13 ASP HN 12 VAL HA 2.8 (# 3701:20 Unique)
&rst
ixpk= 3701, nxpk= 20, iat= 178, 164, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3702 12 VAL HA 2.8 (# 3702:20 Single)
&rst
ixpk= 3702, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 168, 169, 170, 172, 173, 174, 196, 197, 198,
&end
#
# 44 VAL MGY 12 VAL HA 4.5 (# 3704:20 Unique)
&rst
ixpk= 3704, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 44 VAL HB 12 VAL HA 2.8 (# 3705:20 Unique)
&rst
ixpk= 3705, nxpk= 20, iat= 648, 164, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 12 VAL MGY 12 VAL HA 2.8 (# 3706:20 Unique)
&rst
ixpk= 3706, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 20-2:3708 0 AMB 20-1:3708 3.5 (# 3708:20 Double)
&rst
ixpk= 3708, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 162,1351,
igr2= 164,1353,
&end
#
# 0 AMB 20-2:3710 0 AMB 20-1:3710 3.5 (# 3710:20 Double)
&rst
ixpk= 3710, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 644,1186,
igr2= 164,1353,
&end
#
# 91 TYR HD 90 VAL HA 4.5 (# 3712:20 Unique)
&rst
ixpk= 3712, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1375,1384,
&end
#
# 105 SER HN 105 SER HB2 4.5 (# 3713:20 Unique)
&rst
ixpk= 3713, nxpk= 20, iat=1569,1573, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL HN 90 VAL HA 4.5 (# 3714:20 Unique)
&rst
ixpk= 3714, nxpk= 20, iat=1351,1353, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL MGX 90 VAL HA 3.5 (# 3715:20 Unique)
&rst
ixpk= 3715, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 105 SER HN 105 SER HB3 5.5 (# 3716:20 Unique)
&rst
ixpk= 3716, nxpk= 20, iat=1569,1574, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 105 SER HA 105 SER HB2 3.5 (# 3717:20 Unique)
&rst
ixpk= 3717, nxpk= 20, iat=1571,1573, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 44 VAL MGX 105 SER HB3 5.5 (# 3718:20 Unique)
&rst
ixpk= 3718, nxpk= 20, iat= -1,1574, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 44 VAL MGY 105 SER HB2 4.5 (# 3719:20 Unique)
&rst
ixpk= 3719, nxpk= 20, iat= -1,1573, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 105 SER HA 105 SER HB3 3.5 (# 3720:20 Unique)
&rst
ixpk= 3720, nxpk= 20, iat=1571,1574, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 106 THR HN 105 SER HB2 4.5 (# 3721:20 Unique)
&rst
ixpk= 3721, nxpk= 20, iat=1580,1573, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3722 105 SER HB3 4.5 (# 3722:20 Single)
&rst
ixpk= 3722, nxpk= 20, iat= -1,1574, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1357,1358,1359,1361,1362,1363,1641,1642,
&end
#
# 44 VAL MGY 105 SER HB2 5.5 (# 3724:20 Unique)
&rst
ixpk= 3724, nxpk= 20, iat= -1,1573, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 44 VAL MGX 105 SER HB3 5.5 (# 3725:20 Unique)
&rst
ixpk= 3725, nxpk= 20, iat= -1,1574, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 91 TYR HN 90 VAL HA 2.8 (# 3726:20 Unique)
&rst
ixpk= 3726, nxpk= 20, iat=1367,1353, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 20-2:3727 90 VAL HA 4.5 (# 3727:20 Single)
&rst
ixpk= 3727, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38,
igr1=1177,1178,1173,1174,1175,
&end
#
# 44 VAL MGY 105 SER HB3 4.5 (# 3728:20 Unique)
&rst
ixpk= 3728, nxpk= 20, iat= -1,1574, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 102 HIS HA 105 SER HB2 4.5 (# 3730:20 Unique)
&rst
ixpk= 3730, nxpk= 20, iat=1525,1573, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL MGX 105 SER HB2 5.5 (# 3731:20 Unique)
&rst
ixpk= 3731, nxpk= 20, iat= -1,1573, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 90 VAL MGX 105 SER HB2 5.5 (# 3735:20 Unique)
&rst
ixpk= 3735, nxpk= 20, iat= -1,1573, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:3737 105 SER HB3 5.5 (# 3737:20 Single)
&rst
ixpk= 3737, nxpk= 20, iat= -1,1574, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 355, 356, 357, 359, 360, 361,1793,1794,1795,1797,
1798,1799,
&end
#
# 106 THR HN 105 SER HB3 4.5 (# 3738:20 Unique)
&rst
ixpk= 3738, nxpk= 20, iat=1580,1574, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 90 VAL MGY 90 VAL HA 3.5 (# 3739:20 Unique)
&rst
ixpk= 3739, nxpk= 20, iat= -1,1353, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 109 ILE QD1 105 SER HB3 4.5 (# 3740:20 Unique)
&rst
ixpk= 3740, nxpk= 20, iat= -1,1574, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1644,1645,1646,
&end
#
# 102 HIS HA 105 SER HB3 4.5 (# 3741:20 Unique)
&rst
ixpk= 3741, nxpk= 20, iat=1525,1574, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 102 HIS HD2 105 SER HB3 5.5 (# 3742:20 Unique)
&rst
ixpk= 3742, nxpk= 20, iat=1536,1574, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3743 105 SER HB2 5.5 (# 3743:20 Single)
&rst
ixpk= 3743, nxpk= 20, iat= -1,1573, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1500,1501,1502,1556,1557,1558,1637,1638,1639,
&end
#
# 0 AMB 20-2:3747 61 SER HA 5.5 (# 3747:20 Single)
&rst
ixpk= 3747, nxpk= 20, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 970, 971, 987, 988,
&end
#
# 64 MET HN 61 SER HA 4.5 (# 3749:20 Unique)
&rst
ixpk= 3749, nxpk= 20, iat= 963, 935, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 61 SER HA 64 MET HB3 5.5 (# 3750:20)
&rst
ixpk= 3750, nxpk= 20, iat= 935, 968, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3752 3 VAL HA 4.5 (# 3752:20 Single)
&rst
ixpk= 3752, nxpk= 20, iat= -1, 33, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 51, 52, 53, 25, 26, 27,
&end
#
# 2 ALA HA 3 VAL HA 5.5 (# 3754:20 Unique)
&rst
ixpk= 3754, nxpk= 20, iat= 23, 33, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:3756 3 VAL HA 2.8 (# 3756:20 Single)
&rst
ixpk= 3756, nxpk= 20, iat= -1, 33, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41,
42, 43,
&end
#
# 4 ALA HN 3 VAL HA 2.8 (# 3757:20 Unique)
&rst
ixpk= 3757, nxpk= 20, iat= 47, 33, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 3 VAL HB 3 VAL HA 3.5 (# 3758:20 Unique)
&rst
ixpk= 3758, nxpk= 20, iat= 35, 33, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HB2 61 SER HA 3.5 (# 3759:20 Unique)
&rst
ixpk= 3759, nxpk= 20, iat= 967, 935, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3760 61 SER HA 5.5 (# 3760:20 Single)
&rst
ixpk= 3760, nxpk= 20, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 970, 971, 987, 988,
&end
#
# 3 VAL HN 3 VAL HA 4.5 (# 3761:20 Unique)
&rst
ixpk= 3761, nxpk= 20, iat= 31, 33, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 61 SER HN 61 SER HA 3.5 (# 3763:20 Unique)
&rst
ixpk= 3763, nxpk= 20, iat= 933, 935, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 71 CYS HB2 61 SER HA 5.5 (# 3766:20 Unique)
&rst
ixpk= 3766, nxpk= 20, iat=1070, 935, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 61 SER HB+ 61 SER HA 3.5 (# 3769:20 Unique)
&rst
ixpk= 3769, nxpk= 20, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 937, 938,
&end
#
# 61 SER HB- 61 SER HA 3.5 (# 3770:20 Unique)
&rst
ixpk= 3770, nxpk= 20, iat= -1, 935, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 937, 938,
&end
#
# 0 AMB 20-2:3772 61 SER HB- 3.5 (# 3772:20 Single)
&rst
ixpk= 3772, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 935, 885,
igr2= 937, 938,
&end
#
# 0 AMB 20-2:3773 0 AMB 20-1:3773 2.8 (# 3773:20 Double)
&rst
ixpk= 3773, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 935, 885,
igr2= 937, 938, 937, 938,
&end
#
# 62 GLY HN 61 SER HB+ 5.5 (# 3774:20 Unique)
&rst
ixpk= 3774, nxpk= 20, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 937, 938,
&end
#
# 62 GLY HN 61 SER HB- 5.5 (# 3776:20 Unique)
&rst
ixpk= 3776, nxpk= 20, iat= 944, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 937, 938,
&end
#
# 61 SER HN 61 SER HB- 3.5 (# 3778:20 Unique)
&rst
ixpk= 3778, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 937, 938,
&end
#
# 61 SER HN 61 SER HB+ 4.5 (# 3779:20 Unique)
&rst
ixpk= 3779, nxpk= 20, iat= 933, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 937, 938,
&end
#
# 71 CYS HB2 61 SER HB- 5.5 (# 3781:20 Unique)
&rst
ixpk= 3781, nxpk= 20, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 937, 938,
&end
#
# 71 CYS HB2 61 SER HB+ 5.5 (# 3783:20 Unique)
&rst
ixpk= 3783, nxpk= 20, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 937, 938,
&end
#
# 100 ALA HN 99 PRO HA 2.8 (# 3785:20 Unique)
&rst
ixpk= 3785, nxpk= 20, iat=1496,1492, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 99 PRO HB+ 99 PRO HA 3.5 (# 3787:20 Unique)
&rst
ixpk= 3787, nxpk= 20, iat= -1,1492, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1489,1490,
&end
#
# 99 PRO HB- 99 PRO HA 4.5 (# 3790:20 Unique)
&rst
ixpk= 3790, nxpk= 20, iat= -1,1492, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1489,1490,
&end
#
# 93 TYR HB+ 99 PRO HA 4.5 (# 3791:20 Unique)
&rst
ixpk= 3791, nxpk= 20, iat= -1,1492, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1399,1400,
&end
#
# 100 ALA MB 99 PRO HA 5.5 (# 3792:20 Unique)
&rst
ixpk= 3792, nxpk= 20, iat= -1,1492, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1500,1501,1502,
&end
#
# 93 TYR HA 99 PRO HA 3.5 (# 3794:20 Unique)
&rst
ixpk= 3794, nxpk= 20, iat=1397,1492, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3795 99 PRO HA 4.5 (# 3795:20 Single)
&rst
ixpk= 3795, nxpk= 20, iat= -1,1492, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1129,1395,
&end
#
# 10 PRO HD- 10 PRO HA 5.5 (# 3800:20 Unique)
&rst
ixpk= 3800, nxpk= 20, iat= -1, 146, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 137, 138,
&end
#
# 10 PRO HB- 10 PRO HA 2.8 (# 3804:20 Unique)
&rst
ixpk= 3804, nxpk= 20, iat= -1, 146, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 143, 144,
&end
#
# 10 PRO HA 10 PRO HB+ 7.0 (# 3805:20)
&rst
ixpk= 3805, nxpk= 20, iat= 146, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 143, 144,
&end
#
# 10 PRO HD+ 10 PRO HA 5.5 (# 3806:20 Unique)
&rst
ixpk= 3806, nxpk= 20, iat= -1, 146, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 137, 138,
&end
#
# 83 SER HA 83 SER HB+ 2.8 (# 3807:20 Unique)
&rst
ixpk= 3807, nxpk= 20, iat=1233, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1235,1236,
&end
#
# 57 TYR HE 57 TYR HA 5.5 (# 3810:20 Unique)
&rst
ixpk= 3810, nxpk= 20, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 872, 877,
&end
#
# 32 ARG HN 31 PRO HA 2.8 (# 3812:20 Unique)
&rst
ixpk= 3812, nxpk= 20, iat= 476, 472, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 60 VAL HB 57 TYR HA 3.5 (# 3813:20 Unique)
&rst
ixpk= 3813, nxpk= 20, iat= 921, 864, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3814 57 TYR HA 3.5 (# 3814:20 Single)
&rst
ixpk= 3814, nxpk= 20, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 867, 937, 938,
&end
#
# 57 TYR HB2 57 TYR HA 3.5 (# 3816:20 Unique)
&rst
ixpk= 3816, nxpk= 20, iat= 866, 864, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 60 VAL HN 57 TYR HA 5.5 (# 3817:20 Unique)
&rst
ixpk= 3817, nxpk= 20, iat= 917, 864, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 61 SER HN 57 TYR HA 4.5 (# 3818:20 Unique)
&rst
ixpk= 3818, nxpk= 20, iat= 933, 864, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 57 TYR HD 57 TYR HA 3.5 (# 3819:20 Unique)
&rst
ixpk= 3819, nxpk= 20, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 870, 879,
&end
#
# 0 AMB 20-2:3820 57 TYR HA 2.8 (# 3820:20 Single)
&rst
ixpk= 3820, nxpk= 20, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 378, 379, 380, 336, 337, 338, 340, 341, 342,
&end
#
# 0 AMB 20-2:3821 57 TYR HA 5.5 (# 3821:20 Single)
&rst
ixpk= 3821, nxpk= 20, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 847, 334,
&end
#
# 10 PRO HA 10 PRO HD- 7.0 (# 3822:20)
&rst
ixpk= 3822, nxpk= 20, iat= 146, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 137, 138,
&end
#
# 57 TYR HN 57 TYR HA 3.5 (# 3823:20 Unique)
&rst
ixpk= 3823, nxpk= 20, iat= 862, 864, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 58 ASP HN 57 TYR HA 4.5 (# 3825:20 Unique)
&rst
ixpk= 3825, nxpk= 20, iat= 883, 864, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 4 ALA HN 31 PRO HA 4.5 (# 3829:20 Unique)
&rst
ixpk= 3829, nxpk= 20, iat= 47, 472, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:3830 0 AMB 20-1:3830 3.5 (# 3830:20 Double)
&rst
ixpk= 3830, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 466, 467, 140, 141,
igr2= 472, 146,
&end
#
# 0 AMB 20-2:3832 0 AMB 20-1:3832 4.5 (# 3832:20 Double)
&rst
ixpk= 3832, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 463, 464, 529, 530,
igr2= 472, 538,
&end
#
# 60 VAL MGY 57 TYR HA 5.5 (# 3835:20 Unique)
&rst
ixpk= 3835, nxpk= 20, iat= -1, 864, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 20-2:3836 0 AMB 20-1:3836 2.8 (# 3836:20 Double)
&rst
ixpk= 3836, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 535, 536, 469, 470,
igr2= 538, 472,
&end
#
# 0 AMB 20-2:3837 0 AMB 20-1:3837 2.8 (# 3837:20 Double)
&rst
ixpk= 3837, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 535, 536, 469, 470,
igr2= 538, 472,
&end
#
# 37 ALA HN 36 PRO HA 3.5 (# 3838:20 Unique)
&rst
ixpk= 3838, nxpk= 20, iat= 542, 538, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3840 0 AMB 20-1:3840 4.5 (# 3840:20 Double)
&rst
ixpk= 3840, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 522, 523, 524, 456, 457, 458, 546, 547, 548,
igr2= 472, 538,
&end
#
# 0 AMB 20-2:3841 0 AMB 20-1:3841 4.5 (# 3841:20 Double)
&rst
ixpk= 3841, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 463, 464, 529, 530,
igr2= 472, 538,
&end
#
# 94 SER HN 94 SER HB+ 5.5 (# 3844:20 Unique)
&rst
ixpk= 3844, nxpk= 20, iat=1416, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1420,1421,
&end
#
# 37 ALA HN 36 PRO HA 3.5 (# 3845:20 Unique)
&rst
ixpk= 3845, nxpk= 20, iat= 542, 538, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:3847 94 SER HB- 5.5 (# 3847:20 Single)
&rst
ixpk= 3847, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.70, r4=10.20,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,1448,1449,1450,
igr2=1420,1421,
&end
#
# 80 SER HN 80 SER HB+ 5.5 (# 3848:20 Unique)
&rst
ixpk= 3848, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1190,1191,
&end
#
# 0 AMB 20-2:3850 80 SER HB- 4.5 (# 3850:20 Single)
&rst
ixpk= 3850, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1377,1382,1210,
igr2=1190,1191,
&end
#
# 107 GLU HG- 104 ILE HA 5.5 (# 3851:20 Unique)
&rst
ixpk= 3851, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1601,1602,
&end
#
# 89 HIS HB+ 80 SER HB- 5.5 (# 3852:20 Unique)
&rst
ixpk= 3852, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1338,1339,
igr2=1190,1191,
&end
#
# 19 VAL MG2 80 SER HB+ 5.5 (# 3853:20 Unique)
&rst
ixpk= 3853, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 261, 262, 263,
igr2=1190,1191,
&end
#
# 19 VAL MG2 80 SER HB- 4.5 (# 3854:20 Unique)
&rst
ixpk= 3854, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 261, 262, 263,
igr2=1190,1191,
&end
#
# 80 SER HN 80 SER HB+ 5.5 (# 3857:20 Unique)
&rst
ixpk= 3857, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1190,1191,
&end
#
# 94 SER HA 94 SER HB- 4.5 (# 3858:20 Unique)
&rst
ixpk= 3858, nxpk= 20, iat=1418, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1420,1421,
&end
#
# 107 GLU HB+ 104 ILE HA 3.5 (# 3860:20 Unique)
&rst
ixpk= 3860, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1598,1599,
&end
#
# 0 AMB 20-2:3864 104 ILE HA 4.5 (# 3864:20 Single)
&rst
ixpk= 3864, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1544,1545,1546, 355, 356, 357, 359, 360, 361,
&end
#
# 31 PRO HD- 29 SER HB+ 3.5 (# 3869:20 Unique)
&rst
ixpk= 3869, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 463, 464,
igr2= 445, 446,
&end
#
# 80 SER HN 80 SER HB- 4.5 (# 3871:20 Unique)
&rst
ixpk= 3871, nxpk= 20, iat=1186, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1190,1191,
&end
#
# 0 AMB 20-2:3872 104 ILE HA 2.8 (# 3872:20 Single)
&rst
ixpk= 3872, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1563,1564,1565,1556,1557,1558,
&end
#
# 0 AMB 20-2:3873 104 ILE HA 4.5 (# 3873:20 Single)
&rst
ixpk= 3873, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1594,1609,
&end
#
# 104 ILE HG1+ 104 ILE HA 3.5 (# 3875:20 Unique)
&rst
ixpk= 3875, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1560,1561,
&end
#
# 104 ILE HG1- 104 ILE HA 3.5 (# 3876:20 Unique)
&rst
ixpk= 3876, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1560,1561,
&end
#
# 104 ILE HN 104 ILE HA 3.5 (# 3877:20 Unique)
&rst
ixpk= 3877, nxpk= 20, iat=1550,1552, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 89 HIS HB+ 80 SER HB+ 4.5 (# 3878:20 Unique)
&rst
ixpk= 3878, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1338,1339,
igr2=1190,1191,
&end
#
# 104 ILE HB 104 ILE HA 3.5 (# 3879:20 Unique)
&rst
ixpk= 3879, nxpk= 20, iat=1554,1552, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HN 104 ILE HA 4.5 (# 3880:20 Unique)
&rst
ixpk= 3880, nxpk= 20, iat=1569,1552, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 97 TYR HB- 94 SER HB+ 5.5 (# 3884:20 Unique)
&rst
ixpk= 3884, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1458,1459,
igr2=1420,1421,
&end
#
# 0 AMB 20-2:3886 94 SER HB- 5.5 (# 3886:20 Single)
&rst
ixpk= 3886, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 806,1483,1484,
igr2=1420,1421,
&end
#
# 0 AMB 20-2:3888 94 SER HB- 5.5 (# 3888:20 Single)
&rst
ixpk= 3888, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1454,1129,
igr2=1420,1421,
&end
#
# 103 ALA MB 104 ILE HA 4.5 (# 3892:20 Unique)
&rst
ixpk= 3892, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1544,1545,1546,
&end
#
# 0 AMB 20-2:3894 0 AMB 20-1:3894 5.5 (# 3894:20 Double)
&rst
ixpk= 3894, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1377,1382,1210,
igr2=1190,1191,1190,1191,
&end
#
# 107 GLU HG+ 104 ILE HA 5.5 (# 3895:20 Unique)
&rst
ixpk= 3895, nxpk= 20, iat= -1,1552, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1601,1602,
&end
#
# 6 LEU HG 29 SER HB+ 5.5 (# 3896:20 Unique)
&rst
ixpk= 3896, nxpk= 20, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 445, 446,
&end
#
# 38 ALA HA 29 SER HB- 4.5 (# 3900:20 Unique)
&rst
ixpk= 3900, nxpk= 20, iat= 554, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 445, 446,
&end
#
# 0 AMB 20-2:3904 29 SER HB- 5.5 (# 3904:20 Single)
&rst
ixpk= 3904, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 566, 567, 469, 470,
igr2= 445, 446,
&end
#
# 29 SER HN 29 SER HB+ 4.5 (# 3907:20 Unique)
&rst
ixpk= 3907, nxpk= 20, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 445, 446,
&end
#
# 35 ALA MB 29 SER HB- 4.5 (# 3908:20 Unique)
&rst
ixpk= 3908, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 522, 523, 524,
igr2= 445, 446,
&end
#
# 29 SER HA 29 SER HB+ 3.5 (# 3909:20 Unique)
&rst
ixpk= 3909, nxpk= 20, iat= 443, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 445, 446,
&end
#
# 35 ALA MB 29 SER HB+ 5.5 (# 3910:20 Unique)
&rst
ixpk= 3910, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 522, 523, 524,
igr2= 445, 446,
&end
#
# 29 SER HA 29 SER HB- 3.5 (# 3911:20 Unique)
&rst
ixpk= 3911, nxpk= 20, iat= 443, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 445, 446,
&end
#
# 6 LEU MDY 29 SER HB+ 5.5 (# 3912:20 Unique)
&rst
ixpk= 3912, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 445, 446,
&end
#
# 30 ALA HN 29 SER HB+ 5.5 (# 3914:20 Unique)
&rst
ixpk= 3914, nxpk= 20, iat= 452, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 445, 446,
&end
#
# 6 LEU HG 29 SER HB- 4.5 (# 3915:20 Unique)
&rst
ixpk= 3915, nxpk= 20, iat= 76, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 445, 446,
&end
#
# 6 LEU MDX 29 SER HB+ 5.5 (# 3917:20 Unique)
&rst
ixpk= 3917, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 445, 446,
&end
#
# 6 LEU MDX 29 SER HB- 4.5 (# 3919:20 Unique)
&rst
ixpk= 3919, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 445, 446,
&end
#
# 6 LEU MDY 29 SER HB- 3.5 (# 3921:20 Unique)
&rst
ixpk= 3921, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 445, 446,
&end
#
# 38 ALA HA 29 SER HB+ 5.5 (# 3922:20 Unique)
&rst
ixpk= 3922, nxpk= 20, iat= 554, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 445, 446,
&end
#
# 30 ALA HN 29 SER HB- 5.5 (# 3928:20 Unique)
&rst
ixpk= 3928, nxpk= 20, iat= 452, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 445, 446,
&end
#
# 53 HIS HB- 53 HIS HA 3.5 (# 3929:20 Unique)
&rst
ixpk= 3929, nxpk= 20, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 808, 809,
&end
#
# 0 AMB 20-2:3935 53 HIS HA 3.5 (# 3935:20 Single)
&rst
ixpk= 3935, nxpk= 20, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 0 AMB 20-2:3937 53 HIS HA 4.5 (# 3937:20 Single)
&rst
ixpk= 3937, nxpk= 20, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 843, 831,
&end
#
# 53 HIS HB+ 53 HIS HA 4.5 (# 3938:20 Unique)
&rst
ixpk= 3938, nxpk= 20, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 808, 809,
&end
#
# 0 AMB 20-2:3940 53 HIS HA 5.5 (# 3940:20 Single)
&rst
ixpk= 3940, nxpk= 20, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 847,1420,1421, 334,
&end
#
# 56 ILE HG1+ 53 HIS HA 5.5 (# 3941:20 Unique)
&rst
ixpk= 3941, nxpk= 20, iat= -1, 806, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 853, 854,
&end
#
# 68 GLY HA+ 33 SER HB+ 5.5 (# 3943:20 Unique)
&rst
ixpk= 3943, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1038,1039,
igr2= 504, 505,
&end
#
# 68 GLY HA+ 33 SER HB- 5.5 (# 3945:20 Unique)
&rst
ixpk= 3945, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1038,1039,
igr2= 504, 505,
&end
#
# 33 SER HA 33 SER HB+ 3.5 (# 3946:20 Unique)
&rst
ixpk= 3946, nxpk= 20, iat= 502, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 504, 505,
&end
#
# 33 SER HA 33 SER HB- 4.5 (# 3947:20 Unique)
&rst
ixpk= 3947, nxpk= 20, iat= 502, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 504, 505,
&end
#
# 59 LYS HG+ 56 ILE HA 5.5 (# 3950:20 Unique)
&rst
ixpk= 3950, nxpk= 20, iat= -1, 845, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 902, 903,
&end
#
# 56 ILE HG1+ 56 ILE HA 3.5 (# 3951:20 Unique)
&rst
ixpk= 3951, nxpk= 20, iat= -1, 845, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 853, 854,
&end
#
# 0 AMB 20-2:3953 56 ILE HA 2.8 (# 3953:20 Single)
&rst
ixpk= 3953, nxpk= 20, iat= -1, 845, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 849, 850, 851, 923, 924, 925, 927, 928, 929,
&end
#
# 56 ILE HB 56 ILE HA 4.5 (# 3954:20 Unique)
&rst
ixpk= 3954, nxpk= 20, iat= 847, 845, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 56 ILE HN 56 ILE HA 3.5 (# 3955:20 Unique)
&rst
ixpk= 3955, nxpk= 20, iat= 843, 845, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 59 LYS HB+ 56 ILE HA 3.5 (# 3956:20 Unique)
&rst
ixpk= 3956, nxpk= 20, iat= -1, 845, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 899, 900,
&end
#
# 0 AMB 20-2:3957 56 ILE HA 4.5 (# 3957:20 Single)
&rst
ixpk= 3957, nxpk= 20, iat= -1, 845, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 856, 857, 858, 378, 379, 380,
&end
#
# 0 AMB 20-2:3958 56 ILE HA 3.5 (# 3958:20 Single)
&rst
ixpk= 3958, nxpk= 20, iat= -1, 845, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 853, 854, 905, 906,
&end
#
# 49 TRP HH2 56 ILE HA 3.5 (# 3959:20 Unique)
&rst
ixpk= 3959, nxpk= 20, iat= 749, 845, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 101 GLN HG+ 104 ILE QD1 5.5 (# 3974:20 Unique)
&rst
ixpk= 3974, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1513,1514,
igr2=1563,1564,1565,
&end
#
# 101 GLN HG- 104 ILE QD1 3.5 (# 3975:20 Unique)
&rst
ixpk= 3975, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1513,1514,
igr2=1563,1564,1565,
&end
#
# 24 LEU HG 104 ILE QD1 4.5 (# 3977:20 Unique)
&rst
ixpk= 3977, nxpk= 20, iat= 353, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1563,1564,1565,
&end
#
# 0 AMB 20-2:3979 104 ILE QD1 3.5 (# 3979:20 Single)
&rst
ixpk= 3979, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
igr1= 355, 356, 357, 359, 360, 361,1544,1545,1546,
igr2=1563,1564,1565,
&end
#
# 104 ILE HN 104 ILE QD1 3.5 (# 3980:20 Unique)
&rst
ixpk= 3980, nxpk= 20, iat=1550, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1563,1564,1565,
&end
#
# 101 GLN HE2- 104 ILE QD1 5.5 (# 3981:20 Unique)
&rst
ixpk= 3981, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1518,1519,
igr2=1563,1564,1565,
&end
#
# 0 AMB 20-2:3982 104 ILE QD1 4.5 (# 3982:20 Single)
&rst
ixpk= 3982, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 614, 615, 350, 351,
igr2=1563,1564,1565,
&end
#
# 0 AMB 20-2:3983 104 ILE QD1 2.8 (# 3983:20 Single)
&rst
ixpk= 3983, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1=1510,1511, 617, 618,1554,
igr2=1563,1564,1565,
&end
#
# 104 ILE HG1+ 104 ILE QD1 2.8 (# 3984:20 Unique)
&rst
ixpk= 3984, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1560,1561,
igr2=1563,1564,1565,
&end
#
# 104 ILE HA 104 ILE QD1 4.5 (# 3985:20 Unique)
&rst
ixpk= 3985, nxpk= 20, iat=1552, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1563,1564,1565,
&end
#
# 101 GLN HB- 104 ILE QD1 3.5 (# 3987:20 Unique)
&rst
ixpk= 3987, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1510,1511,
igr2=1563,1564,1565,
&end
#
# 104 ILE HG1- 104 ILE QD1 2.8 (# 3988:20 Unique)
&rst
ixpk= 3988, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1560,1561,
igr2=1563,1564,1565,
&end
#
# 105 SER HN 104 ILE QD1 5.5 (# 3989:20 Unique)
&rst
ixpk= 3989, nxpk= 20, iat=1569, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1563,1564,1565,
&end
#
# 25 ILE QD1 60 VAL HA 5.5 (# 3995:20 Unique)
&rst
ixpk= 3995, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 378, 379, 380,
&end
#
# 60 VAL HB 60 VAL HA 3.5 (# 3996:20 Unique)
&rst
ixpk= 3996, nxpk= 20, iat= 921, 919, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 60 VAL HN 60 VAL HA 3.5 (# 3997:20 Unique)
&rst
ixpk= 3997, nxpk= 20, iat= 917, 919, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 59 LYS HG+ 60 VAL HA 4.5 (# 3998:20 Unique)
&rst
ixpk= 3998, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 902, 903,
&end
#
# 63 ASP HN 60 VAL HA 3.5 (# 3999:20 Unique)
&rst
ixpk= 3999, nxpk= 20, iat= 951, 919, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:4000 60 VAL HA 3.5 (# 4000:20 Single)
&rst
ixpk= 4000, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 955, 970, 971,
&end
#
# 60 VAL MGX 60 VAL HA 2.8 (# 4001:20 Unique)
&rst
ixpk= 4001, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 60 VAL MGY 60 VAL HA 2.8 (# 4002:20 Unique)
&rst
ixpk= 4002, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 63 ASP HB3 60 VAL HA 3.5 (# 4004:20 Unique)
&rst
ixpk= 4004, nxpk= 20, iat= 956, 919, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 44 VAL HN 43 ILE QD1 5.5 (# 4005:20 Unique)
&rst
ixpk= 4005, nxpk= 20, iat= 644, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 638, 639, 640,
&end
#
# 45 ARG HE 43 ILE QD1 4.5 (# 4006:20 Unique)
&rst
ixpk= 4006, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 638, 639, 640,
&end
#
# 0 AMB 20-2:4007 60 VAL HA 4.5 (# 4007:20 Single)
&rst
ixpk= 4007, nxpk= 20, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38,
igr1= 667, 668, 905, 906, 968,
&end
#
# 61 SER HN 60 VAL HA 5.5 (# 4008:20 Unique)
&rst
ixpk= 4008, nxpk= 20, iat= 933, 919, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 43 ILE HN 43 ILE QD1 4.5 (# 4009:20 Unique)
&rst
ixpk= 4009, nxpk= 20, iat= 625, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 638, 639, 640,
&end
#
# 0 AMB 20-2:4010 43 ILE QD1 2.8 (# 4010:20 Single)
&rst
ixpk= 4010, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 631, 632, 633, 123, 124, 125,
igr2= 638, 639, 640,
&end
#
# 64 MET HN 60 VAL HA 5.5 (# 4011:20 Unique)
&rst
ixpk= 4011, nxpk= 20, iat= 963, 919, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:4013 43 ILE QD1 4.5 (# 4013:20 Single)
&rst
ixpk= 4013, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 412, 121,
igr2= 638, 639, 640,
&end
#
# 0 AMB 20-2:4014 43 ILE QD1 2.8 (# 4014:20 Single)
&rst
ixpk= 4014, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35,
igr1= 414, 415, 416, 418, 419, 420, 371, 372, 373,
igr2= 638, 639, 640,
&end
#
# 0 AMB 20-2:4015 43 ILE QD1 2.8 (# 4015:20 Single)
&rst
ixpk= 4015, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 629, 974, 975, 976,
igr2= 638, 639, 640,
&end
#
# 43 ILE HG1+ 43 ILE QD1 2.8 (# 4016:20 Unique)
&rst
ixpk= 4016, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 635, 636,
igr2= 638, 639, 640,
&end
#
# 43 ILE HG1- 43 ILE QD1 3.5 (# 4017:20 Unique)
&rst
ixpk= 4017, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 635, 636,
igr2= 638, 639, 640,
&end
#
# 43 ILE HA 43 ILE QD1 4.5 (# 4018:20 Unique)
&rst
ixpk= 4018, nxpk= 20, iat= 627, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 638, 639, 640,
&end
#
# 0 AMB 20-2:4019 43 ILE QD1 3.5 (# 4019:20 Single)
&rst
ixpk= 4019, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,
igr1= 369, 667, 668, 598, 599,
igr2= 638, 639, 640,
&end
#
# 0 AMB 20-2:4020 43 ILE QD1 5.5 (# 4020:20 Single)
&rst
ixpk= 4020, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 365, 408,
igr2= 638, 639, 640,
&end
#
# 109 ILE HN 109 ILE HA 4.5 (# 4023:20 Unique)
&rst
ixpk= 4023, nxpk= 20, iat=1631,1633, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 20-2:4024 109 ILE HA 3.5 (# 4024:20 Single)
&rst
ixpk= 4024, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1686,1687,1635,
&end
#
# 112 LYS HN 109 ILE HA 5.5 (# 4025:20 Unique)
&rst
ixpk= 4025, nxpk= 20, iat=1682,1633, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 109 ILE HG1- 109 ILE HA 3.5 (# 4027:20 Unique)
&rst
ixpk= 4027, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1641,1642,
&end
#
# 0 AMB 20-2:4028 109 ILE HA 2.8 (# 4028:20 Single)
&rst
ixpk= 4028, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 168, 169, 170, 172, 173, 174,1689,1690,
&end
#
# 0 AMB 20-2:4029 109 ILE HA 3.5 (# 4029:20 Single)
&rst
ixpk= 4029, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 168, 169, 170, 172, 173, 174,1793,1794,1795,1797,
1798,1799,
&end
#
# 109 ILE HG1+ 109 ILE HA 3.5 (# 4030:20 Unique)
&rst
ixpk= 4030, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1641,1642,
&end
#
# 26 ARG HD+ 40 SER HB2 5.5 (# 4032:20 Unique)
&rst
ixpk= 4032, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 394, 395,
&end
#
# 0 AMB 20-2:4033 79 ILE QD1 5.5 (# 4033:20 Single)
&rst
ixpk= 4033, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.25, r4=10.75,
igr1= 650, 651, 652, 654, 655, 656, 200, 201,1793,1794,
1795,1797,1798,1799,
igr2=1180,1181,1182,
&end
#
# 26 ARG HG- 40 SER HB2 5.5 (# 4035:20 Unique)
&rst
ixpk= 4035, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 26 ARG HG- 40 SER HB3 5.5 (# 4036:20 Unique)
&rst
ixpk= 4036, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 41 LYS HN 40 SER HB2 3.5 (# 4037:20 Unique)
&rst
ixpk= 4037, nxpk= 20, iat= 588, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 26 ARG HG+ 40 SER HB2 5.5 (# 4039:20 Unique)
&rst
ixpk= 4039, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 79 ILE HG1- 79 ILE QD1 2.8 (# 4042:20 Unique)
&rst
ixpk= 4042, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1177,1178,
igr2=1180,1181,1182,
&end
#
# 0 AMB 20-2:4045 79 ILE QD1 4.5 (# 4045:20 Single)
&rst
ixpk= 4045, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.98, r4= 9.48,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799, 168, 169, 170, 172, 173, 174, 856, 857,
858,
igr2=1180,1181,1182,
&end
#
# 41 LYS HN 40 SER HB3 3.5 (# 4046:20 Unique)
&rst
ixpk= 4046, nxpk= 20, iat= 588, 582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:4048 40 SER HB2 4.5 (# 4048:20 Single)
&rst
ixpk= 4048, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 426, 386,
&end
#
# 26 ARG HG- 40 SER HB2 4.5 (# 4049:20 Unique)
&rst
ixpk= 4049, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 391, 392,
&end
#
# 22 TYR HD 79 ILE QD1 4.5 (# 4050:20 Unique)
&rst
ixpk= 4050, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 317, 326,
igr2=1180,1181,1182,
&end
#
# 0 AMB 20-2:4051 79 ILE QD1 3.5 (# 4051:20 Single)
&rst
ixpk= 4051, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
igr1= 203, 204, 205,1357,1358,1359,1361,1362,1363,
igr2=1180,1181,1182,
&end
#
# 28 HIS HA 40 SER HB3 3.5 (# 4053:20 Unique)
&rst
ixpk= 4053, nxpk= 20, iat= 426, 582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 40 SER HA 40 SER HB3 3.5 (# 4054:20 Unique)
&rst
ixpk= 4054, nxpk= 20, iat= 579, 582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 40 SER HA 40 SER HB2 3.5 (# 4055:20 Unique)
&rst
ixpk= 4055, nxpk= 20, iat= 579, 581, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:4056 79 ILE QD1 2.8 (# 4056:20 Single)
&rst
ixpk= 4056, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1=1173,1174,1175,1177,1178,
igr2=1180,1181,1182,
&end
#
# 29 SER HN 40 SER HB3 5.5 (# 4057:20 Unique)
&rst
ixpk= 4057, nxpk= 20, iat= 441, 582, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 22 TYR HB- 79 ILE QD1 4.5 (# 4058:20 Unique)
&rst
ixpk= 4058, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 313, 314,
igr2=1180,1181,1182,
&end
#
# 40 SER HN 40 SER HB2 5.5 (# 4059:20 Unique)
&rst
ixpk= 4059, nxpk= 20, iat= 577, 581, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 26 ARG HG+ 40 SER HB3 5.5 (# 4060:20 Unique)
&rst
ixpk= 4060, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 0 AMB 20-2:4061 79 ILE QD1 4.5 (# 4061:20 Single)
&rst
ixpk= 4061, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 686, 687,1169,
igr2=1180,1181,1182,
&end
#
# 26 ARG HD+ 40 SER HB2 4.5 (# 4062:20 Unique)
&rst
ixpk= 4062, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 394, 395,
&end
#
# 109 ILE QD1 109 ILE HA 4.5 (# 4063:20 Unique)
&rst
ixpk= 4063, nxpk= 20, iat= -1,1633, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1644,1645,1646,
&end
#
# 22 TYR HB+ 79 ILE QD1 4.5 (# 4064:20 Unique)
&rst
ixpk= 4064, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 313, 314,
igr2=1180,1181,1182,
&end
#
# 26 ARG HD+ 40 SER HB3 3.5 (# 4065:20 Unique)
&rst
ixpk= 4065, nxpk= 20, iat= -1, 582, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 394, 395,
&end
#
# 40 SER HN 40 SER HB3 4.5 (# 4066:20 Unique)
&rst
ixpk= 4066, nxpk= 20, iat= 577, 582, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 79 ILE HN 79 ILE QD1 5.5 (# 4067:20 Unique)
&rst
ixpk= 4067, nxpk= 20, iat=1167, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1180,1181,1182,
&end
#
# 26 ARG HG+ 40 SER HB2 5.5 (# 4068:20 Unique)
&rst
ixpk= 4068, nxpk= 20, iat= -1, 581, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 0 AMB 20-2:4072 14 ILE QD1 4.5 (# 4072:20 Single)
&rst
ixpk= 4072, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 200, 201, 168, 169, 170, 172, 173, 174,
igr2= 203, 204, 205,
&end
#
# 109 ILE QG2 14 ILE QD1 3.5 (# 4073:20 Unique)
&rst
ixpk= 4073, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1637,1638,1639,
igr2= 203, 204, 205,
&end
#
# 14 ILE HG1+ 14 ILE QD1 4.5 (# 4074:20 Unique)
&rst
ixpk= 4074, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 200, 201,
igr2= 203, 204, 205,
&end
#
# 0 AMB 20-2:4075 14 ILE QD1 3.5 (# 4075:20 Single)
&rst
ixpk= 4075, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 200, 201, 168, 169, 170, 172, 173, 174,
igr2= 203, 204, 205,
&end
#
# 90 VAL MGY 106 THR HA 5.5 (# 4080:20 Unique)
&rst
ixpk= 4080, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 20-2:4081 106 THR HA 3.5 (# 4081:20 Single)
&rst
ixpk= 4081, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1=1635,1657,1658,1660,1661,
&end
#
# 109 ILE HN 106 THR HA 4.5 (# 4082:20 Unique)
&rst
ixpk= 4082, nxpk= 20, iat=1631,1582, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 106 THR HN 106 THR HA 3.5 (# 4083:20 Unique)
&rst
ixpk= 4083, nxpk= 20, iat=1580,1582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 109 ILE QD1 106 THR HA 4.5 (# 4084:20 Unique)
&rst
ixpk= 4084, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1644,1645,1646,
&end
#
# 106 THR MG2 106 THR HA 3.5 (# 4085:20 Unique)
&rst
ixpk= 4085, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1586,1587,1588,
&end
#
# 118 VAL MGX 106 THR HA 3.5 (# 4086:20 Unique)
&rst
ixpk= 4086, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 109 ILE HB 109 ILE QD1 3.5 (# 4087:20 Unique)
&rst
ixpk= 4087, nxpk= 20, iat=1635, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2=1644,1645,1646,
&end
#
# 0 AMB 20-2:4088 106 THR HA 5.5 (# 4088:20 Single)
&rst
ixpk= 4088, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1594,1609,
&end
#
# 106 THR HB 106 THR HA 3.5 (# 4091:20 Unique)
&rst
ixpk= 4091, nxpk= 20, iat=1584,1582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 20-2:4092 109 ILE QD1 3.5 (# 4092:20 Single)
&rst
ixpk= 4092, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
igr2=1644,1645,1646,
&end
#
# 0 AMB 20-2:4093 109 ILE QD1 2.8 (# 4093:20 Single)
&rst
ixpk= 4093, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.76, r4= 5.26,
igr1=1641,1642,1357,1358,1359,1361,1362,1363,
igr2=1644,1645,1646,
&end
#
# 79 ILE QD1 109 ILE QD1 3.5 (# 4094:20 Unique)
&rst
ixpk= 4094, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1180,1181,1182,
igr2=1644,1645,1646,
&end
#
# 109 ILE HG1+ 109 ILE QD1 2.8 (# 4095:20 Unique)
&rst
ixpk= 4095, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1641,1642,
igr2=1644,1645,1646,
&end
#
# 0 AMB 20-2:4096 106 THR HA 5.5 (# 4096:20 Single)
&rst
ixpk= 4096, nxpk= 20, iat= -1,1582, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1641,1642,1654,1655,
&end
#
# 0 AMB 20-2:4097 109 ILE QD1 3.5 (# 4097:20 Single)
&rst
ixpk= 4097, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1582,1633,
igr2=1644,1645,1646,
&end
#
# 109 ILE HN 109 ILE QD1 4.5 (# 4098:20 Unique)
&rst
ixpk= 4098, nxpk= 20, iat=1631, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2=1644,1645,1646,
&end
#
# 105 SER HB2 109 ILE QD1 5.5 (# 4099:20 Unique)
&rst
ixpk= 4099, nxpk= 20, iat=1573, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2=1644,1645,1646,
&end
#
# 0 AMB 20-2:4101 9 ILE QD1 4.5 (# 4101:20 Single)
&rst
ixpk= 4101, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1047,1024,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4102 9 ILE QD1 5.5 (# 4102:20 Single)
&rst
ixpk= 4102, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 601, 602,1048,
igr2= 130, 131, 132,
&end
#
# 6 LEU MDY 9 ILE QD1 2.8 (# 4103:20 Unique)
&rst
ixpk= 4103, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03,
igr1= 78, 79, 80, 82, 83, 84,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4104 9 ILE QD1 2.8 (# 4104:20 Single)
&rst
ixpk= 4104, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 127, 128, 598, 599,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4105 9 ILE QD1 3.5 (# 4105:20 Single)
&rst
ixpk= 4105, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 117, 98,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4106 9 ILE QD1 4.5 (# 4106:20 Single)
&rst
ixpk= 4106, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 119, 49,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4107 9 ILE QD1 2.8 (# 4107:20 Single)
&rst
ixpk= 4107, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 121, 412,
igr2= 130, 131, 132,
&end
#
# 9 ILE HG1+ 9 ILE QD1 2.8 (# 4108:20 Unique)
&rst
ixpk= 4108, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 127, 128,
igr2= 130, 131, 132,
&end
#
# 41 LYS HD+ 9 ILE QD1 3.5 (# 4109:20 Unique)
&rst
ixpk= 4109, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 598, 599,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4112 9 ILE QD1 4.5 (# 4112:20 Single)
&rst
ixpk= 4112, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 595, 596, 635, 636,
igr2= 130, 131, 132,
&end
#
# 6 LEU HA 9 ILE QD1 2.8 (# 4113:20 Unique)
&rst
ixpk= 4113, nxpk= 20, iat= 71, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 130, 131, 132,
&end
#
# 6 LEU HN 9 ILE QD1 5.5 (# 4114:20 Unique)
&rst
ixpk= 4114, nxpk= 20, iat= 69, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4116 9 ILE QD1 3.5 (# 4116:20 Single)
&rst
ixpk= 4116, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 51, 52, 53, 74,
igr2= 130, 131, 132,
&end
#
# 57 TYR HN 56 ILE QD1 5.5 (# 4118:20 Unique)
&rst
ixpk= 4118, nxpk= 20, iat= 862, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 856, 857, 858,
&end
#
# 46 GLY HA- 56 ILE QD1 4.5 (# 4119:20 Unique)
&rst
ixpk= 4119, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 686, 687,
igr2= 856, 857, 858,
&end
#
# 46 GLY HA+ 56 ILE QD1 3.5 (# 4120:20 Unique)
&rst
ixpk= 4120, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 686, 687,
igr2= 856, 857, 858,
&end
#
# 23 VAL HN 56 ILE QD1 4.5 (# 4121:20 Unique)
&rst
ixpk= 4121, nxpk= 20, iat= 330, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 856, 857, 858,
&end
#
# 47 TYR HN 56 ILE QD1 3.5 (# 4122:20 Unique)
&rst
ixpk= 4122, nxpk= 20, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 856, 857, 858,
&end
#
# 56 ILE HG1+ 56 ILE QD1 2.8 (# 4123:20 Unique)
&rst
ixpk= 4123, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 853, 854,
igr2= 856, 857, 858,
&end
#
# 107 GLU HN 106 THR HB 4.5 (# 4124:20 Unique)
&rst
ixpk= 4124, nxpk= 20, iat=1594,1584, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 22 TYR HA 56 ILE QD1 3.5 (# 4125:20 Unique)
&rst
ixpk= 4125, nxpk= 20, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 856, 857, 858,
&end
#
# 106 THR HN 106 THR HB 4.5 (# 4127:20 Unique)
&rst
ixpk= 4127, nxpk= 20, iat=1580,1584, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 47 TYR HD 56 ILE QD1 5.5 (# 4128:20 Unique)
&rst
ixpk= 4128, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 699, 708,
igr2= 856, 857, 858,
&end
#
# 106 THR HA 106 THR HB 4.5 (# 4129:20 Unique)
&rst
ixpk= 4129, nxpk= 20, iat=1582,1584, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 107 GLU HN 106 THR HB 4.5 (# 4130:20 Unique)
&rst
ixpk= 4130, nxpk= 20, iat=1594,1584, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HE+ 106 THR HB 4.5 (# 4132:20 Unique)
&rst
ixpk= 4132, nxpk= 20, iat= -1,1584, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1663,1664,
&end
#
# 106 THR MG2 106 THR HB 3.5 (# 4133:20 Unique)
&rst
ixpk= 4133, nxpk= 20, iat= -1,1584, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1586,1587,1588,
&end
#
# 118 VAL MGX 106 THR HB 3.5 (# 4134:20 Unique)
&rst
ixpk= 4134, nxpk= 20, iat= -1,1584, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 57 TYR HA 25 ILE QD1 2.8 (# 4135:20 Unique)
&rst
ixpk= 4135, nxpk= 20, iat= 864, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr2= 378, 379, 380,
&end
#
# 0 AMB 20-2:4138 25 ILE QD1 2.8 (# 4138:20 Single)
&rst
ixpk= 4138, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.40, r4= 4.90,
igr1= 375, 376, 369, 667, 668,
igr2= 378, 379, 380,
&end
#
# 0 AMB 20-2:4139 25 ILE QD1 4.5 (# 4139:20 Single)
&rst
ixpk= 4139, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 365,1092,
igr2= 378, 379, 380,
&end
#
# 60 VAL HB 25 ILE QD1 3.5 (# 4141:20 Unique)
&rst
ixpk= 4141, nxpk= 20, iat= 921, -1, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr2= 378, 379, 380,
&end
#
# 0 AMB 20-2:4143 25 ILE QD1 3.5 (# 4143:20 Single)
&rst
ixpk= 4143, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.94, r4= 6.44,
igr1= 923, 924, 925, 927, 928, 929, 635, 636,
igr2= 378, 379, 380,
&end
#
# 0 AMB 20-2:4144 25 ILE QD1 7.0 (# 4144:20 Single)
&rst
ixpk= 4144, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.10, r4=10.60,
igr1=1071, 970, 971,
igr2= 378, 379, 380,
&end
#
# 43 ILE QD1 25 ILE QD1 3.5 (# 4145:20 Unique)
&rst
ixpk= 4145, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 638, 639, 640,
igr2= 378, 379, 380,
&end
#
# 57 TYR HD 25 ILE QD1 3.5 (# 4146:20 Unique)
&rst
ixpk= 4146, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 870, 879,
igr2= 378, 379, 380,
&end
#
# 45 ARG HG+ 25 ILE QD1 4.5 (# 4147:20 Unique)
&rst
ixpk= 4147, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 667, 668,
igr2= 378, 379, 380,
&end
#
# 57 TYR HE 25 ILE QD1 4.5 (# 4148:20 Unique)
&rst
ixpk= 4148, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 872, 877,
igr2= 378, 379, 380,
&end
#
# 60 VAL HN 25 ILE QD1 5.5 (# 4149:20 Unique)
&rst
ixpk= 4149, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 378, 379, 380,
&end
#
# 52 TYR HN 52 TYR HA 4.5 (# 4160:20 Unique)
&rst
ixpk= 4160, nxpk= 20, iat= 783, 785, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 52 TYR HN 55 ASP HB2 7.0 (# 4161:20 Unique)
&rst
ixpk= 4161, nxpk= 20, iat= 783, 835, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 52 TYR HN 55 ASP HB3 7.0 (# 4162:20 Unique)
&rst
ixpk= 4162, nxpk= 20, iat= 783, 836, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 51 GLU HN 55 ASP HB2 7.0 (# 4163:20 Unique)
&rst
ixpk= 4163, nxpk= 20, iat= 768, 835, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 57 TYR HE 61 SER HB+ 7.0 (# 4164:20 Unique)
&rst
ixpk= 4164, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 872, 877,
igr2= 937, 938,
&end
#
# 57 TYR HE 61 SER HB- 7.0 (# 4165:20 Unique)
&rst
ixpk= 4165, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 872, 877,
igr2= 937, 938,
&end
#
# 0 AMB 20-2:4166 0 AMB 20-1:4166 7.0 (# 4166:20 Double)
&rst
ixpk= 4166, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.33, r4=11.83,
igr1=1066, 980, 917,
igr2= 937, 938, 937, 938, 937, 938,
&end
#
# 68 GLY HN 67 GLN HB3 7.0 (# 4167:20 Unique)
&rst
ixpk= 4167, nxpk= 20, iat=1036,1024, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 0 AMB 20-2:4168 69 CYS HB3 5.5 (# 4168:20 Single)
&rst
ixpk= 4168, nxpk= 20, iat= -1,1048, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 965, 982,
&end
#
# 78 ARG HG+ 78 ARG HB+ 5.5 (# 4170:20 Unique)
&rst
ixpk= 4170, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1150,1151,
igr2=1147,1148,
&end
#
# 90 VAL HN 89 HIS HB+ 7.0 (# 4171:20 Unique)
&rst
ixpk= 4171, nxpk= 20, iat=1351, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1338,1339,
&end
#
# 91 TYR HN 91 TYR HA 5.5 (# 4174:20 Unique)
&rst
ixpk= 4174, nxpk= 20, iat=1367,1369, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HE3 102 HIS HB3 5.5 (# 4177:20 Unique)
&rst
ixpk= 4177, nxpk= 20, iat=1836,1528, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HE3 102 HIS HB2 5.5 (# 4178:20 Unique)
&rst
ixpk= 4178, nxpk= 20, iat=1836,1527, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 102 HIS HD2 105 SER HB2 7.0 (# 4179:20 Unique)
&rst
ixpk= 4179, nxpk= 20, iat=1536,1573, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 0 AMB 20-2:4180 105 SER HB2 5.5 (# 4180:20 Single)
&rst
ixpk= 4180, nxpk= 20, iat= -1,1573, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 355, 356, 357, 359, 360, 361,1793,1794,1795,1797,
1798,1799,
&end
#
# 111 ALA HN 107 GLU HA 7.0 (# 4181:20 Unique)
&rst
ixpk= 4181, nxpk= 20, iat=1672,1596, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 111 ALA HN 110 LYS HA 7.0 (# 4182:20 Unique)
&rst
ixpk= 4182, nxpk= 20, iat=1672,1652, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 110 LYS HA 110 LYS HB+ 3.5 (# 4183:20 Unique)
&rst
ixpk= 4183, nxpk= 20, iat=1652, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1654,1655,
&end
#
# 107 GLU HA 110 LYS HB+ 4.5 (# 4184:20 Unique)
&rst
ixpk= 4184, nxpk= 20, iat=1596, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1654,1655,
&end
#
# 110 LYS HG- 110 LYS HB+ 3.5 (# 4185:20 Unique)
&rst
ixpk= 4185, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1657,1658,
igr2=1654,1655,
&end
#
# 125 TYR HN 125 TYR HB+ 7.0 (# 4186:20 Unique)
&rst
ixpk= 4186, nxpk= 20, iat=1884, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1888,1889,
&end
#
# 75 GLY HA- 97 TYR HB+ 3.5 (# 4187:20 Unique)
&rst
ixpk= 4187, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1124,1125,
igr2=1458,1459,
&end
#
# 0 AMB 20-2:4189 0 AMB 20-1:4189 2.8 (# 4189:20 Double)
&rst
ixpk= 4189, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 469, 470, 535, 536,
igr2= 466, 467, 532, 533,
&end
#
# 0 AMB 20-2:4190 0 AMB 20-1:4190 5.5 (# 4190:20 Double)
&rst
ixpk= 4190, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.34, r4= 9.84,
igr1= 130, 131, 132, 123, 124, 125,
igr2= 466, 467, 140, 141,
&end
#
# 118 VAL MGY 88 ILE HA 7.0 (# 4192:20 Unique)
&rst
ixpk= 4192, nxpk= 20, iat= -1,1317, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 43 ILE QD1 45 ARG HG- 7.0 (# 4193:20 Unique)
&rst
ixpk= 4193, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 638, 639, 640,
igr2= 667, 668,
&end
#
# 60 VAL MGX 45 ARG HG- 3.5 (# 4194:20 Unique)
&rst
ixpk= 4194, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 667, 668,
&end
#
# 25 ILE QD1 45 ARG HG- 4.5 (# 4195:20 Unique)
&rst
ixpk= 4195, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 378, 379, 380,
igr2= 667, 668,
&end
#
# 45 ARG HA 45 ARG HG- 5.5 (# 4196:20 Unique)
&rst
ixpk= 4196, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 667, 668,
&end
#
# 45 ARG HA 45 ARG HG+ 7.0 (# 4197:20 Unique)
&rst
ixpk= 4197, nxpk= 20, iat= 662, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 667, 668,
&end
#
# 45 ARG HE 45 ARG HG- 7.0 (# 4198:20 Unique)
&rst
ixpk= 4198, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 667, 668,
&end
#
# 45 ARG HE 45 ARG HG+ 5.5 (# 4199:20 Unique)
&rst
ixpk= 4199, nxpk= 20, iat= 673, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 667, 668,
&end
#
# 0 AMB 20-2:4200 9 ILE QD1 4.5 (# 4200:20 Single)
&rst
ixpk= 4200, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 466, 467, 466, 467,
igr2= 130, 131, 132,
&end
#
# 64 MET ME 9 ILE QD1 3.5 (# 4201:20 Unique)
&rst
ixpk= 4201, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 974, 975, 976,
igr2= 130, 131, 132,
&end
#
# 0 AMB 20-2:4202 56 ILE QD1 7.0 (# 4202:20 Single)
&rst
ixpk= 4202, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09,
igr1= 808, 809, 313, 314,
igr2= 856, 857, 858,
&end
#
# 0 AMB 20-2:4203 25 ILE QD1 4.5 (# 4203:20 Single)
&rst
ixpk= 4203, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 847, 334,
igr2= 378, 379, 380,
&end
#
# 0 AMB 20-2:4204 25 ILE QD1 7.0 (# 4204:20 Single)
&rst
ixpk= 4204, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 660, 963,
igr2= 378, 379, 380,
&end
#
# 26 ARG HN 25 ILE QD1 5.5 (# 4205:20 Unique)
&rst
ixpk= 4205, nxpk= 20, iat= 384, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 378, 379, 380,
&end
#
# 61 SER HB- 25 ILE QD1 7.0 (# 4206:20 Unique)
&rst
ixpk= 4206, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 937, 938,
igr2= 378, 379, 380,
&end
#
# 24 LEU MDY 44 VAL MGX 3.5 (# 4207:20 Unique)
&rst
ixpk= 4207, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 355, 356, 357, 359, 360, 361,
igr2= 650, 651, 652, 654, 655, 656,
&end
#
# 4 ALA HN 3 VAL MGY 4.5 (# 4208:20 Unique)
&rst
ixpk= 4208, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 0 AMB 20-2:4209 0 AMB 20-1:4209 4.5 (# 4209:20 Double)
&rst
ixpk= 4209, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.75, r4= 9.25,
igr1= 660, 963, 511,
igr2= 650, 651, 652, 654, 655, 656, 923, 924, 925, 927,
928, 929, 37, 38, 39, 41, 42, 43,
&end
#
# 4 ALA HN 3 VAL MGY 4.5 (# 4210:20 Unique)
&rst
ixpk= 4210, nxpk= 20, iat= 47, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 37, 38, 39, 41, 42, 43,
&end
#
# 60 VAL HN 60 VAL MGX 4.5 (# 4211:20 Unique)
&rst
ixpk= 4211, nxpk= 20, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr2= 923, 924, 925, 927, 928, 929,
&end
#
# 101 GLN HE2+ 101 GLN HG- 5.5 (# 4212:20 Unique)
&rst
ixpk= 4212, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1518,1519,
igr2=1513,1514,
&end
#
# 0 AMB 20-2:4214 118 VAL MGY 3.5 (# 4214:20 Single)
&rst
ixpk= 4214, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1635,1657,1658,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 110 LYS HG- 118 VAL MGY 4.5 (# 4215:20 Unique)
&rst
ixpk= 4215, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1657,1658,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 87 LYS HG+ 118 VAL MGX 4.5 (# 4216:20 Unique)
&rst
ixpk= 4216, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1300,1301,
igr2=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 20-2:4217 0 AMB 20-1:4217 3.5 (# 4217:20 Double)
&rst
ixpk= 4217, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.84, r4= 8.34,
igr1= 667, 668, 522, 523, 524,1616,1617,
igr2= 923, 924, 925, 927, 928, 929, 37, 38, 39, 41,
42, 43, 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 20-2:4218 0 AMB 20-1:4218 2.8 (# 4218:20 Double)
&rst
ixpk= 4218, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.09, r4= 5.59,
igr1= 921, 648,1613,
igr2= 923, 924, 925, 927, 928, 929, 650, 651, 652, 654,
655, 656,
&end
#
# 87 LYS HA 117 GLU HB+ 5.5 (# 4220:20 Unique)
&rst
ixpk= 4220, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1776,1777,
&end
#
# 87 LYS HA 117 GLU HB- 5.5 (# 4221:20 Unique)
&rst
ixpk= 4221, nxpk= 20, iat=1295, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1776,1777,
&end
#
# 87 LYS HB+ 117 GLU HB- 4.5 (# 4222:20 Unique)
&rst
ixpk= 4222, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1297,1298,
igr2=1776,1777,
&end
#
# 0 AMB 20-2:4225 0 AMB 20-1:4225 3.5 (# 4225:20 Double)
&rst
ixpk= 4225, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 466, 467, 140, 141,
igr2= 472, 146,
&end
#
# 5 ASP HB- 4 ALA MB 7.0 (# 4226:20 Unique)
&rst
ixpk= 4226, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 61, 62,
igr2= 51, 52, 53,
&end
#
# 0 AMB 20-2:4227 4 ALA MB 7.0 (# 4227:20 Single)
&rst
ixpk= 4227, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.10, r4=10.60,
igr1= 61, 62,1048,
igr2= 51, 52, 53,
&end
#
# 0 AMB 20-2:4228 4 ALA MB 4.5 (# 4228:20 Single)
&rst
ixpk= 4228, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 466, 467,1023,
igr2= 51, 52, 53,
&end
#
# 80 SER HB- 19 VAL MG2 3.5 (# 4232:20 Unique)
&rst
ixpk= 4232, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1190,1191,
igr2= 261, 262, 263,
&end
#
# 7 ALA MB 8 LEU MDX 4.5 (# 4236:20 Unique)
&rst
ixpk= 4236, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1= 92, 93, 94,
igr2= 107, 108, 109, 111, 112, 113,
&end
#
# 33 SER HA 30 ALA MB 4.5 (# 4238:20 Unique)
&rst
ixpk= 4238, nxpk= 20, iat= 502, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 456, 457, 458,
&end
#
# 45 ARG HG+ 43 ILE QD1 4.5 (# 4239:20 Unique)
&rst
ixpk= 4239, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 667, 668,
igr2= 638, 639, 640,
&end
#
# 41 LYS HD- 43 ILE QD1 7.0 (# 4240:20 Unique)
&rst
ixpk= 4240, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 598, 599,
igr2= 638, 639, 640,
&end
#
# 56 ILE HA 50 ALA MB 4.5 (# 4241:20 Unique)
&rst
ixpk= 4241, nxpk= 20, iat= 845, -1, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr2= 762, 763, 764,
&end
#
# 55 ASP HA 58 ASP HB- 5.5 (# 4242:20 Unique)
&rst
ixpk= 4242, nxpk= 20, iat= 833, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 887, 888,
&end
#
# 0 AMB 20-2:4243 0 AMB 20-1:4243 5.5 (# 4243:20 Double)
&rst
ixpk= 4243, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 919, 845,
igr2= 902, 903, 902, 903,
&end
#
# 69 CYS HA 70 ASP HB+ 5.5 (# 4244:20 Unique)
&rst
ixpk= 4244, nxpk= 20, iat=1045, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1058,1059,
&end
#
# 74 LEU HG 0 AMB 20-1:4245 2.8 (# 4245:20 Single)
&rst
ixpk= 4245, nxpk= 20, iat=1110, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr2=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359,
360, 361,
&end
#
# 0 AMB 20-2:4246 79 ILE QD1 2.8 (# 4246:20 Single)
&rst
ixpk= 4246, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35,
igr1= 196, 197, 198,1357,1358,1359,1361,1362,1363,
igr2=1180,1181,1182,
&end
#
# 94 SER HN 94 SER HB- 7.0 (# 4249:20 Unique)
&rst
ixpk= 4249, nxpk= 20, iat=1416, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1420,1421,
&end
#
# 100 ALA HN 99 PRO HB+ 7.0 (# 4253:20 Unique)
&rst
ixpk= 4253, nxpk= 20, iat=1496, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1489,1490,
&end
#
# 0 AMB 20-2:4255 109 ILE QD1 2.8 (# 4255:20 Single)
&rst
ixpk= 4255, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35,
igr1= 650, 651, 652, 654, 655, 656, 196, 197, 198,
igr2=1644,1645,1646,
&end
#
# 12 VAL MGY 112 LYS HD- 4.5 (# 4256:20 Unique)
&rst
ixpk= 4256, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 168, 169, 170, 172, 173, 174,
igr2=1692,1693,
&end
#
# 106 THR MG2 118 VAL HB 5.5 (# 4257:20 Unique)
&rst
ixpk= 4257, nxpk= 20, iat= -1,1791, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1586,1587,1588,
&end
#
# 120 TRP HN 120 TRP HB+ 7.0 (# 4258:20 Unique)
&rst
ixpk= 4258, nxpk= 20, iat=1817, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1821,1822,
&end
#
# 94 SER HN 93 TYR HB+ 5.5 (# 4261:20 Unique)
&rst
ixpk= 4261, nxpk= 20, iat=1416, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1399,1400,
&end
#
# 46 GLY HA- 22 TYR HB- 7.0 (# 4262:20 Unique)
&rst
ixpk= 4262, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 686, 687,
igr2= 313, 314,
&end
#
# 46 GLY HA+ 22 TYR HB- 7.0 (# 4263:20 Unique)
&rst
ixpk= 4263, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 686, 687,
igr2= 313, 314,
&end
#
# 46 GLY HA+ 22 TYR HB+ 7.0 (# 4264:20 Unique)
&rst
ixpk= 4264, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 686, 687,
igr2= 313, 314,
&end
#
# 22 TYR HD 22 TYR HB- 5.5 (# 4265:20 Unique)
&rst
ixpk= 4265, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 317, 326,
igr2= 313, 314,
&end
#
# 0 AMB 20-2:4266 22 TYR HB- 7.0 (# 4266:20 Single)
&rst
ixpk= 4266, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 275, 283, 691,
igr2= 313, 314,
&end
#
# 0 AMB 20-2:4267 0 AMB 20-1:4267 7.0 (# 4267:20 Double)
&rst
ixpk= 4267, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3=10.59, r4=11.09,
igr1= 275, 283, 691,
igr2= 313, 314, 313, 314,
&end
#
# 0 AMB 20-2:4270 103 ALA MB 4.5 (# 4270:20 Single)
&rst
ixpk= 4270, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1508,1525,
igr2=1544,1545,1546,
&end
#
# 37 ALA HN 35 ALA MB 5.5 (# 4274:20 Unique)
&rst
ixpk= 4274, nxpk= 20, iat= 542, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr2= 522, 523, 524,
&end
#
# 5 ASP HA 6 LEU HA 5.5 (# 4276:20 Unique)
&rst
ixpk= 4276, nxpk= 20, iat= 59, 71, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 20-2:4278 64 MET ME 4.5 (# 4278:20 Single)
&rst
ixpk= 4278, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 968, 667, 668,
igr2= 974, 975, 976,
&end
#
# 9 ILE HG1- 64 MET ME 4.5 (# 4279:20 Unique)
&rst
ixpk= 4279, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 127, 128,
igr2= 974, 975, 976,
&end
#
# 119 THR MG2 118 VAL HB 5.5 (# 4280:20)
&rst
ixpk= 4280, nxpk= 20, iat= -1,1791, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1809,1810,1811,
&end
#
# 87 LYS HD+ 119 THR MG2 5.5 (# 4281:20 Unique)
&rst
ixpk= 4281, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1303,1304,
igr2=1809,1810,1811,
&end
#
# 27 VAL MGY 29 SER HA 5.5 (# 4282:20 Unique)
&rst
ixpk= 4282, nxpk= 20, iat= -1, 443, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 121 ALA MB 91 TYR HA 7.0 (# 4290:20 Unique)
&rst
ixpk= 4290, nxpk= 20, iat= -1,1369, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr1=1845,1846,1847,
&end
#
# 99 PRO HA 93 TYR HA 3.5 (# 4292:20 Unique)
&rst
ixpk= 4292, nxpk= 20, iat=1492,1397, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 99 PRO HA 93 TYR HB+ 7.0 (# 4293:20 Unique)
&rst
ixpk= 4293, nxpk= 20, iat=1492, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1399,1400,
&end
#
# 99 PRO HA 93 TYR HB- 7.0 (# 4294:20 Unique)
&rst
ixpk= 4294, nxpk= 20, iat=1492, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2=1399,1400,
&end
#
# 0 AMB 20-2:4295 0 AMB 20-1:4295 7.0 (# 4295:20 Double)
&rst
ixpk= 4295, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.90, r4=10.40,
igr1=1454,1129,
igr2=1420,1421,1420,1421,
&end
#
# 43 ILE HB 11 ASP HA 4.5 (# 4301:20 Unique)
&rst
ixpk= 4301, nxpk= 20, iat= 629, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 70 ASP HB+ 31 PRO HA 7.0 (# 4302:20 Unique)
&rst
ixpk= 4302, nxpk= 20, iat= -1, 472, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1058,1059,
&end
#
# 21 LYS HN 21 LYS HA 7.0 (# 4303:20 Unique)
&rst
ixpk= 4303, nxpk= 20, iat= 287, 289, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 78 ARG HB- 21 LYS HA 7.0 (# 4304:20 Unique)
&rst
ixpk= 4304, nxpk= 20, iat= -1, 289, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1147,1148,
&end
#
# 32 ARG HN 32 ARG HG+ 7.0 (# 4305:20 Unique)
&rst
ixpk= 4305, nxpk= 20, iat= 476, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr2= 483, 484,
&end
#
# 57 TYR HE 25 ILE HG1+ 7.0 (# 4306:20 Unique)
&rst
ixpk= 4306, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 872, 877,
igr2= 375, 376,
&end
#
# 64 MET ME 64 MET HG- 4.5 (# 4307:20 Unique)
&rst
ixpk= 4307, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 974, 975, 976,
igr2= 970, 971,
&end
#
# 0 AMB 10-2:7 120 TRP HE1 5.5 (# 7:10 Single)
&rst
ixpk= 7, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
igr1=1832,1594,1834,
&end
#
# 120 TRP HD1 120 TRP HE1 2.8 (# 8:10 Unique)
&rst
ixpk= 8, nxpk= 10, iat=1825,1827, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 103 ALA HA 120 TRP HE1 3.5 (# 9:10 Unique)
&rst
ixpk= 9, nxpk= 10, iat=1542,1827, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 103 ALA MB 120 TRP HE1 3.5 (# 10:10 Unique)
&rst
ixpk= 10, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1544,1545,1546,
&end
#
# 106 THR MG2 120 TRP HE1 4.5 (# 11:10 Unique)
&rst
ixpk= 11, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1586,1587,1588,
&end
#
# 117 GLU HA 118 VAL HN 2.8 (# 14:10 Unique)
&rst
ixpk= 14, nxpk= 10, iat=1774,1787, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:15 118 VAL HN 3.5 (# 15:10 Single)
&rst
ixpk= 15, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1791,1776,1777,
&end
#
# 117 GLU HG- 118 VAL HN 5.5 (# 16:10 Unique)
&rst
ixpk= 16, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1779,1780,
&end
#
# 0 AMB 10-2:17 118 VAL HN 4.5 (# 17:10 Single)
&rst
ixpk= 17, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
&end
#
# 118 VAL HA 118 VAL HN 4.5 (# 18:10 Unique)
&rst
ixpk= 18, nxpk= 10, iat=1789,1787, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 117 GLU HG+ 118 VAL HN 4.5 (# 19:10 Unique)
&rst
ixpk= 19, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1779,1780,
&end
#
# 90 VAL HA 90 VAL HN 5.5 (# 21:10 Unique)
&rst
ixpk= 21, nxpk= 10, iat=1353,1351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 ARG HA 45 ARG HN 4.5 (# 24:10 Unique)
&rst
ixpk= 24, nxpk= 10, iat= 662, 660, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 45 ARG HB2 45 ARG HN 3.5 (# 26:10 Unique)
&rst
ixpk= 26, nxpk= 10, iat= 664, 660, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:27 45 ARG HN 4.5 (# 27:10 Single)
&rst
ixpk= 27, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 667, 668, 375, 376,
&end
#
# 45 ARG HG+ 45 ARG HN 4.5 (# 28:10 Unique)
&rst
ixpk= 28, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 667, 668,
&end
#
# 0 AMB 10-2:29 45 ARG HN 3.5 (# 29:10 Single)
&rst
ixpk= 29, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 650, 651, 652, 654, 655, 656, 375, 376,
&end
#
# 0 AMB 10-2:30 45 ARG HN 3.5 (# 30:10 Single)
&rst
ixpk= 30, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342, 355, 356, 357, 359, 360, 361, 856, 857,
858,
&end
#
# 44 VAL MGX 45 ARG HN 3.5 (# 31:10 Unique)
&rst
ixpk= 31, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 120 TRP HA 90 VAL HN 3.5 (# 34:10 Unique)
&rst
ixpk= 34, nxpk= 10, iat=1819,1351, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 89 HIS HA 90 VAL HN 2.8 (# 35:10 Unique)
&rst
ixpk= 35, nxpk= 10, iat=1336,1351, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 120 TRP HB+ 90 VAL HN 3.5 (# 36:10 Unique)
&rst
ixpk= 36, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1821,1822,
&end
#
# 90 VAL HB 90 VAL HN 3.5 (# 37:10 Unique)
&rst
ixpk= 37, nxpk= 10, iat=1355,1351, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 90 VAL MGX 90 VAL HN 3.5 (# 38:10 Unique)
&rst
ixpk= 38, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 90 VAL MGY 90 VAL HN 3.5 (# 39:10 Unique)
&rst
ixpk= 39, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 75 GLY HN 74 LEU HN 3.5 (# 40:10 Unique)
&rst
ixpk= 40, nxpk= 10, iat=1122,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU HB2 74 LEU HN 3.5 (# 41:10 Unique)
&rst
ixpk= 41, nxpk= 10, iat=1107,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU MDY 74 LEU HN 4.5 (# 42:10 Unique)
&rst
ixpk= 42, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 74 LEU HA 74 LEU HN 4.5 (# 44:10 Unique)
&rst
ixpk= 44, nxpk= 10, iat=1105,1103, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 73 CYS HA 74 LEU HN 2.8 (# 45:10 Unique)
&rst
ixpk= 45, nxpk= 10, iat=1094,1103, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:46 74 LEU HN 3.5 (# 46:10 Single)
&rst
ixpk= 46, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1108, 389,
&end
#
# 74 LEU HG 74 LEU HN 3.5 (# 47:10 Unique)
&rst
ixpk= 47, nxpk= 10, iat=1110,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:48 74 LEU HN 4.5 (# 48:10 Single)
&rst
ixpk= 48, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57,
igr1= 371, 372, 373, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
&end
#
# 0 AMB 10-2:49 74 LEU HN 3.5 (# 49:10 Single)
&rst
ixpk= 49, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1112,1113,1114,1116,1117,1118, 355, 356, 357, 359,
360, 361,
&end
#
# 26 ARG HN 74 LEU HN 4.5 (# 51:10 Unique)
&rst
ixpk= 51, nxpk= 10, iat= 384,1103, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 4 ALA HA 4 ALA HN 3.5 (# 57:10 Unique)
&rst
ixpk= 57, nxpk= 10, iat= 49, 47, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 3 VAL HA 4 ALA HN 2.8 (# 58:10 Unique)
&rst
ixpk= 58, nxpk= 10, iat= 33, 47, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 4 ALA MB 4 ALA HN 3.5 (# 59:10 Unique)
&rst
ixpk= 59, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 51, 52, 53,
&end
#
# 0 AMB 10-2:60 4 ALA HN 4.5 (# 60:10 Single)
&rst
ixpk= 60, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41,
42, 43,
&end
#
# 0 AMB 10-2:61 4 ALA HN 5.5 (# 61:10 Single)
&rst
ixpk= 61, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 31, 57,
&end
#
# 0 AMB 10-2:62 4 ALA HN 4.5 (# 62:10 Single)
&rst
ixpk= 62, nxpk= 10, iat= -1, 47, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 35, 466, 467,
&end
#
# 73 CYS HA 26 ARG HN 5.5 (# 70:10 Unique)
&rst
ixpk= 70, nxpk= 10, iat=1094, 384, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 26 ARG HB2 26 ARG HN 3.5 (# 71:10 Unique)
&rst
ixpk= 71, nxpk= 10, iat= 388, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU HG 26 ARG HN 3.5 (# 72:10 Unique)
&rst
ixpk= 72, nxpk= 10, iat=1110, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU HN 26 ARG HN 5.5 (# 74:10 Unique)
&rst
ixpk= 74, nxpk= 10, iat=1103, 384, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 72 GLU HN 26 ARG HN 3.5 (# 75:10 Unique)
&rst
ixpk= 75, nxpk= 10, iat=1077, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:77 26 ARG HN 3.5 (# 77:10 Single)
&rst
ixpk= 77, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1= 371, 372, 373, 391, 392,
&end
#
# 0 AMB 10-2:78 26 ARG HN 3.5 (# 78:10 Single)
&rst
ixpk= 78, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 355, 356, 357, 359, 360, 361,1112,1113,1114,1116,
1117,1118,
&end
#
# 26 ARG HA 26 ARG HN 4.5 (# 79:10 Unique)
&rst
ixpk= 79, nxpk= 10, iat= 386, 384, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 26 ARG HB3 26 ARG HN 3.5 (# 80:10 Unique)
&rst
ixpk= 80, nxpk= 10, iat= 389, 384, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 74 LEU MDY 26 ARG HN 4.5 (# 81:10 Unique)
&rst
ixpk= 81, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 51 GLU HA 51 GLU HN 3.5 (# 82:10 Unique)
&rst
ixpk= 82, nxpk= 10, iat= 770, 768, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:83 51 GLU HN 2.8 (# 83:10 Single)
&rst
ixpk= 83, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 775, 776, 772, 773,
&end
#
# 52 TYR HN 51 GLU HN 3.5 (# 85:10 Unique)
&rst
ixpk= 85, nxpk= 10, iat= 783, 768, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 50 ALA HA 51 GLU HN 2.8 (# 86:10 Unique)
&rst
ixpk= 86, nxpk= 10, iat= 760, 768, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:87 51 GLU HN 3.5 (# 87:10 Single)
&rst
ixpk= 87, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 775, 776, 772, 773,
&end
#
# 50 ALA MB 51 GLU HN 4.5 (# 88:10 Unique)
&rst
ixpk= 88, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 762, 763, 764,
&end
#
# 0 AMB 10-2:89 51 GLU HN 5.5 (# 89:10 Single)
&rst
ixpk= 89, nxpk= 10, iat= -1, 768, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 753, 831,
&end
#
# 43 ILE HG1+ 25 ILE HN 5.5 (# 90:10 Unique)
&rst
ixpk= 90, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 635, 636,
&end
#
# 41 LYS HN 27 VAL HN 3.5 (# 92:10 Unique)
&rst
ixpk= 92, nxpk= 10, iat= 588, 408, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:93 27 VAL HN 4.5 (# 93:10 Single)
&rst
ixpk= 93, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 592, 593, 617, 618,
&end
#
# 0 AMB 10-2:94 27 VAL HN 4.5 (# 94:10 Single)
&rst
ixpk= 94, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 631, 632, 633, 130, 131, 132,1112,1113,1114,1116,
1117,1118,
&end
#
# 42 GLU HA 27 VAL HN 3.5 (# 95:10 Unique)
&rst
ixpk= 95, nxpk= 10, iat= 612, 408, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 26 ARG HA 27 VAL HN 2.8 (# 96:10 Unique)
&rst
ixpk= 96, nxpk= 10, iat= 386, 408, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 27 VAL HA 27 VAL HN 4.5 (# 97:10 Unique)
&rst
ixpk= 97, nxpk= 10, iat= 410, 408, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:98 27 VAL HN 3.5 (# 98:10 Single)
&rst
ixpk= 98, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 412, 592, 593,
&end
#
# 26 ARG HG+ 27 VAL HN 3.5 (# 99:10 Unique)
&rst
ixpk= 99, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 391, 392,
&end
#
# 43 ILE HN 25 ILE HN 3.5 (# 101:10 Unique)
&rst
ixpk= 101, nxpk= 10, iat= 625, 365, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 24 LEU HA 25 ILE HN 2.8 (# 103:10 Unique)
&rst
ixpk= 103, nxpk= 10, iat= 348, 365, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:104 25 ILE HN 2.8 (# 104:10 Single)
&rst
ixpk= 104, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 369, 375, 376,
&end
#
# 43 ILE HG1- 25 ILE HN 3.5 (# 105:10 Unique)
&rst
ixpk= 105, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 635, 636,
&end
#
# 43 ILE HG1+ 25 ILE HN 4.5 (# 106:10 Unique)
&rst
ixpk= 106, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 635, 636,
&end
#
# 24 LEU MDY 25 ILE HN 2.8 (# 107:10 Unique)
&rst
ixpk= 107, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 355, 356, 357, 359, 360, 361,
&end
#
# 29 SER HA 30 ALA HN 2.8 (# 113:10 Unique)
&rst
ixpk= 113, nxpk= 10, iat= 443, 452, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 29 SER HB+ 30 ALA HN 5.5 (# 114:10 Unique)
&rst
ixpk= 114, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 445, 446,
&end
#
# 0 AMB 10-2:115 30 ALA HN 5.5 (# 115:10 Single)
&rst
ixpk= 115, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 441, 69,
&end
#
# 0 AMB 10-2:116 30 ALA HN 2.8 (# 116:10 Single)
&rst
ixpk= 116, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 456, 457, 458, 522, 523, 524,
&end
#
# 0 AMB 10-2:117 13 ASP HN 4.5 (# 117:10 Single)
&rst
ixpk= 117, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 190, 162,
&end
#
# 45 ARG HE 13 ASP HN 3.5 (# 119:10 Unique)
&rst
ixpk= 119, nxpk= 10, iat= 673, 178, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:120 13 ASP HN 4.5 (# 120:10 Single)
&rst
ixpk= 120, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 662, 192,
&end
#
# 13 ASP HA 13 ASP HN 4.5 (# 121:10 Unique)
&rst
ixpk= 121, nxpk= 10, iat= 180, 178, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 12 VAL HA 13 ASP HN 2.8 (# 122:10 Unique)
&rst
ixpk= 122, nxpk= 10, iat= 164, 178, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 13 ASP HB2 13 ASP HN 4.5 (# 123:10 Unique)
&rst
ixpk= 123, nxpk= 10, iat= 182, 178, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 44 VAL MGY 13 ASP HN 4.5 (# 124:10 Unique)
&rst
ixpk= 124, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 12 VAL MGY 13 ASP HN 3.5 (# 125:10 Unique)
&rst
ixpk= 125, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 10-2:126 13 ASP HN 3.5 (# 126:10 Single)
&rst
ixpk= 126, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 196, 197, 198, 168, 169, 170, 172, 173, 174,
&end
#
# 13 ASP HB3 13 ASP HN 4.5 (# 127:10 Unique)
&rst
ixpk= 127, nxpk= 10, iat= 183, 178, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 13 ASP HN 44 VAL HB 7.0 (# 128:10)
&rst
ixpk= 128, nxpk= 10, iat= 178, 648, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 102 HIS HE1 100 ALA HN 4.5 (# 131:10 Unique)
&rst
ixpk= 131, nxpk= 10, iat=1533,1496, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 99 PRO HA 100 ALA HN 3.5 (# 133:10 Unique)
&rst
ixpk= 133, nxpk= 10, iat=1492,1496, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 100 ALA HA 100 ALA HN 3.5 (# 134:10 Unique)
&rst
ixpk= 134, nxpk= 10, iat=1498,1496, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 100 ALA MB 100 ALA HN 2.8 (# 135:10 Unique)
&rst
ixpk= 135, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1500,1501,1502,
&end
#
# 76 GLY HN 100 ALA HN 4.5 (# 136:10 Unique)
&rst
ixpk= 136, nxpk= 10, iat=1129,1496, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 73 CYS HB- 73 CYS HN 4.5 (# 139:10 Unique)
&rst
ixpk= 139, nxpk= 10, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1096,1097,
&end
#
# 0 AMB 10-2:140 73 CYS HN 3.5 (# 140:10 Single)
&rst
ixpk= 140, nxpk= 10, iat= -1,1092, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1096,1097,1081,1082,
&end
#
# 24 LEU HA 24 LEU HN 4.5 (# 141:10 Unique)
&rst
ixpk= 141, nxpk= 10, iat= 348, 346, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 23 VAL HA 24 LEU HN 2.8 (# 143:10 Unique)
&rst
ixpk= 143, nxpk= 10, iat= 332, 346, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 76 GLY HA+ 24 LEU HN 4.5 (# 144:10 Unique)
&rst
ixpk= 144, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1131,1132,
&end
#
# 23 VAL HB 24 LEU HN 2.8 (# 145:10 Unique)
&rst
ixpk= 145, nxpk= 10, iat= 334, 346, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 24 LEU HB+ 24 LEU HN 3.5 (# 146:10 Unique)
&rst
ixpk= 146, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 350, 351,
&end
#
# 24 LEU HB- 24 LEU HN 3.5 (# 147:10 Unique)
&rst
ixpk= 147, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 350, 351,
&end
#
# 0 AMB 10-2:148 24 LEU HN 3.5 (# 148:10 Single)
&rst
ixpk= 148, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 0 AMB 10-2:149 24 LEU HN 3.5 (# 149:10 Single)
&rst
ixpk= 149, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 10-2:151 102 HIS HN 4.5 (# 151:10 Single)
&rst
ixpk= 151, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1533,1836, 319, 324,
&end
#
# 102 HIS HB3 102 HIS HN 4.5 (# 152:10 Unique)
&rst
ixpk= 152, nxpk= 10, iat=1528,1523, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:153 102 HIS HN 4.5 (# 153:10 Single)
&rst
ixpk= 153, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1510,1511,1554,
&end
#
# 103 ALA MB 102 HIS HN 5.5 (# 154:10 Unique)
&rst
ixpk= 154, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1544,1545,1546,
&end
#
# 0 AMB 10-2:155 102 HIS HN 4.5 (# 155:10 Single)
&rst
ixpk= 155, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 10-2:159 102 HIS HN 2.8 (# 159:10 Single)
&rst
ixpk= 159, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1525,1508,
&end
#
# 102 HIS HB2 102 HIS HN 3.5 (# 160:10 Unique)
&rst
ixpk= 160, nxpk= 10, iat=1527,1523, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 103 ALA HN 102 HIS HN 4.5 (# 161:10 Unique)
&rst
ixpk= 161, nxpk= 10, iat=1540,1523, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 7 ALA HN 6 LEU HN 3.5 (# 162:10 Unique)
&rst
ixpk= 162, nxpk= 10, iat= 88, 69, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 5 ASP HA 6 LEU HN 2.8 (# 164:10 Unique)
&rst
ixpk= 164, nxpk= 10, iat= 59, 69, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 6 LEU HA 6 LEU HN 3.5 (# 165:10 Unique)
&rst
ixpk= 165, nxpk= 10, iat= 71, 69, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU HB2 6 LEU HN 2.8 (# 166:10 Unique)
&rst
ixpk= 166, nxpk= 10, iat= 73, 69, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 6 LEU HG 6 LEU HN 2.8 (# 167:10 Unique)
&rst
ixpk= 167, nxpk= 10, iat= 76, 69, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 6 LEU HB3 6 LEU HN 3.5 (# 168:10 Unique)
&rst
ixpk= 168, nxpk= 10, iat= 74, 69, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 6 LEU MDY 6 LEU HN 4.5 (# 169:10 Unique)
&rst
ixpk= 169, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 5 ASP HB+ 6 LEU HN 5.5 (# 170:10 Unique)
&rst
ixpk= 170, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 61, 62,
&end
#
# 5 ASP HB- 6 LEU HN 5.5 (# 171:10 Unique)
&rst
ixpk= 171, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 61, 62,
&end
#
# 6 LEU MDX 6 LEU HN 4.5 (# 172:10 Unique)
&rst
ixpk= 172, nxpk= 10, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 52 TYR HA 53 HIS HN 4.5 (# 175:10 Unique)
&rst
ixpk= 175, nxpk= 10, iat= 785, 804, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 53 HIS HB- 53 HIS HN 7.0 (# 177:10 Unique)
&rst
ixpk= 177, nxpk= 10, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1= 808, 809,
&end
#
# 53 HIS HA 53 HIS HN 5.5 (# 178:10 Unique)
&rst
ixpk= 178, nxpk= 10, iat= 806, 804, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 34 GLY HA+ 35 ALA HN 4.5 (# 185:10 Unique)
&rst
ixpk= 185, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 513, 514,
&end
#
# 34 GLY HA- 35 ALA HN 4.5 (# 186:10 Unique)
&rst
ixpk= 186, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 513, 514,
&end
#
# 0 AMB 10-2:187 35 ALA HN 4.5 (# 187:10 Single)
&rst
ixpk= 187, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 529, 530, 463, 464,
&end
#
# 35 ALA MB 35 ALA HN 2.8 (# 188:10 Unique)
&rst
ixpk= 188, nxpk= 10, iat= -1, 518, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 522, 523, 524,
&end
#
# 0 AMB 10-2:193 38 ALA HN 3.5 (# 193:10 Single)
&rst
ixpk= 193, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 544, 554,
&end
#
# 38 ALA MB 38 ALA HN 3.5 (# 194:10 Unique)
&rst
ixpk= 194, nxpk= 10, iat= -1, 552, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 556, 557, 558,
&end
#
# 52 TYR HB+ 54 ALA HN 4.5 (# 200:10 Unique)
&rst
ixpk= 200, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 787, 788,
&end
#
# 53 HIS HB+ 54 ALA HN 4.5 (# 201:10 Unique)
&rst
ixpk= 201, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 808, 809,
&end
#
# 0 AMB 10-2:205 82 GLN HN 3.5 (# 205:10 Single)
&rst
ixpk= 205, nxpk= 10, iat= -1,1214, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1216,1199,
&end
#
# 82 GLN HG+ 82 GLN HN 4.5 (# 206:10 Unique)
&rst
ixpk= 206, nxpk= 10, iat= -1,1214, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1221,1222,
&end
#
# 0 AMB 10-2:207 82 GLN HN 2.8 (# 207:10 Single)
&rst
ixpk= 207, nxpk= 10, iat= -1,1214, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1218,1219,1218,1219,
&end
#
# 27 VAL HA 28 HIS HN 2.8 (# 209:10 Unique)
&rst
ixpk= 209, nxpk= 10, iat= 410, 424, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 28 HIS HB3 28 HIS HN 4.5 (# 210:10 Unique)
&rst
ixpk= 210, nxpk= 10, iat= 429, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 28 HIS HB2 28 HIS HN 3.5 (# 211:10 Unique)
&rst
ixpk= 211, nxpk= 10, iat= 428, 424, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 70 ASP HN 28 HIS HN 4.5 (# 213:10 Unique)
&rst
ixpk= 213, nxpk= 10, iat=1054, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 28 HIS HD2 28 HIS HN 5.5 (# 214:10 Unique)
&rst
ixpk= 214, nxpk= 10, iat= 437, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 71 CYS HA 28 HIS HN 5.5 (# 215:10 Unique)
&rst
ixpk= 215, nxpk= 10, iat=1068, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 28 HIS HA 28 HIS HN 4.5 (# 216:10 Unique)
&rst
ixpk= 216, nxpk= 10, iat= 426, 424, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 27 VAL MGY 28 HIS HN 3.5 (# 217:10 Unique)
&rst
ixpk= 217, nxpk= 10, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 64 MET HN 63 ASP HN 3.5 (# 218:10 Unique)
&rst
ixpk= 218, nxpk= 10, iat= 963, 951, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 62 GLY HN 63 ASP HN 3.5 (# 220:10 Unique)
&rst
ixpk= 220, nxpk= 10, iat= 944, 951, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 63 ASP HA 63 ASP HN 2.8 (# 221:10 Unique)
&rst
ixpk= 221, nxpk= 10, iat= 953, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 62 GLY HA+ 63 ASP HN 3.5 (# 222:10 Unique)
&rst
ixpk= 222, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 946, 947,
&end
#
# 0 AMB 10-2:223 63 ASP HN 3.5 (# 223:10 Single)
&rst
ixpk= 223, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 946, 947, 919,
&end
#
# 63 ASP HB3 63 ASP HN 2.8 (# 224:10 Unique)
&rst
ixpk= 224, nxpk= 10, iat= 956, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 63 ASP HB2 63 ASP HN 2.8 (# 225:10 Unique)
&rst
ixpk= 225, nxpk= 10, iat= 955, 951, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 55 ASP HN 54 ALA HN 4.5 (# 226:10 Unique)
&rst
ixpk= 226, nxpk= 10, iat= 831, 821, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 97 TYR HE 54 ALA HN 5.5 (# 227:10 Unique)
&rst
ixpk= 227, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1464,1469,
&end
#
# 54 ALA MB 54 ALA HN 2.8 (# 229:10 Unique)
&rst
ixpk= 229, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 825, 826, 827,
&end
#
# 0 AMB 10-2:230 54 ALA HN 4.5 (# 230:10 Single)
&rst
ixpk= 230, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78,
igr1=1448,1449,1450, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342, 762, 763, 764,
&end
#
# 52 TYR HB- 54 ALA HN 4.5 (# 232:10 Unique)
&rst
ixpk= 232, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 787, 788,
&end
#
# 53 HIS HB- 54 ALA HN 5.5 (# 233:10 Unique)
&rst
ixpk= 233, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 808, 809,
&end
#
# 94 SER HA 54 ALA HN 7.0 (# 234:10 Unique)
&rst
ixpk= 234, nxpk= 10, iat=1418, 821, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 96 ALA MB 96 ALA HN 4.5 (# 235:10 Unique)
&rst
ixpk= 235, nxpk= 10, iat= -1,1444, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1448,1449,1450,
&end
#
# 8 LEU HA 9 ILE HN 4.5 (# 242:10 Unique)
&rst
ixpk= 242, nxpk= 10, iat= 100, 117, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 9 ILE HA 9 ILE HN 3.5 (# 243:10 Unique)
&rst
ixpk= 243, nxpk= 10, iat= 119, 117, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:244 9 ILE HN 4.5 (# 244:10 Single)
&rst
ixpk= 244, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 90, 137, 138,
&end
#
# 6 LEU HA 9 ILE HN 5.5 (# 245:10 Unique)
&rst
ixpk= 245, nxpk= 10, iat= 71, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 9 ILE HB 9 ILE HN 2.8 (# 246:10 Unique)
&rst
ixpk= 246, nxpk= 10, iat= 121, 117, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:247 9 ILE HN 4.5 (# 247:10 Single)
&rst
ixpk= 247, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 102, 103, 598, 599,
&end
#
# 9 ILE HG1+ 9 ILE HN 3.5 (# 248:10 Unique)
&rst
ixpk= 248, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 127, 128,
&end
#
# 0 AMB 10-2:249 9 ILE HN 3.5 (# 249:10 Single)
&rst
ixpk= 249, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 130, 131, 132, 123, 124, 125, 107, 108, 109, 111,
112, 113,
&end
#
# 9 ILE HG1- 9 ILE HN 3.5 (# 251:10 Unique)
&rst
ixpk= 251, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 127, 128,
&end
#
# 0 AMB 10-2:253 50 ALA HN 3.5 (# 253:10 Single)
&rst
ixpk= 253, nxpk= 10, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 760, 736,
&end
#
# 56 ILE QD1 50 ALA HN 4.5 (# 255:10 Unique)
&rst
ixpk= 255, nxpk= 10, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 856, 857, 858,
&end
#
# 90 VAL MGY 91 TYR HN 5.5 (# 256:10 Unique)
&rst
ixpk= 256, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 10-2:257 91 TYR HN 5.5 (# 257:10 Single)
&rst
ixpk= 257, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1147,1148,1177,1178,
&end
#
# 78 ARG HN 91 TYR HN 3.5 (# 258:10 Unique)
&rst
ixpk= 258, nxpk= 10, iat=1143,1367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 66 LYS HN 65 GLN HN 3.5 (# 260:10 Unique)
&rst
ixpk= 260, nxpk= 10, iat= 997, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HB2 65 GLN HN 3.5 (# 261:10 Unique)
&rst
ixpk= 261, nxpk= 10, iat= 967, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 49 TRP HZ3 50 ALA HN 4.5 (# 267:10 Unique)
&rst
ixpk= 267, nxpk= 10, iat= 751, 758, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 91 TYR HE 91 TYR HN 4.5 (# 269:10 Unique)
&rst
ixpk= 269, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1377,1382,
&end
#
# 91 TYR HD 91 TYR HN 3.5 (# 271:10 Unique)
&rst
ixpk= 271, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1375,1384,
&end
#
# 90 VAL HA 91 TYR HN 2.8 (# 273:10 Unique)
&rst
ixpk= 273, nxpk= 10, iat=1353,1367, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 90 VAL MGX 91 TYR HN 3.5 (# 274:10 Unique)
&rst
ixpk= 274, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 64 MET HN 65 GLN HN 3.5 (# 276:10 Unique)
&rst
ixpk= 276, nxpk= 10, iat= 963, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:278 65 GLN HN 2.8 (# 278:10 Single)
&rst
ixpk= 278, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 982, 965,
&end
#
# 65 GLN HG+ 65 GLN HN 3.5 (# 279:10 Unique)
&rst
ixpk= 279, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 987, 988,
&end
#
# 0 AMB 10-2:280 65 GLN HN 4.5 (# 280:10 Single)
&rst
ixpk= 280, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1047,1026,1027,
&end
#
# 65 GLN HB2 65 GLN HN 3.5 (# 281:10 Unique)
&rst
ixpk= 281, nxpk= 10, iat= 984, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 65 GLN HG- 65 GLN HN 3.5 (# 282:10 Unique)
&rst
ixpk= 282, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 987, 988,
&end
#
# 64 MET HB3 65 GLN HN 4.5 (# 283:10 Unique)
&rst
ixpk= 283, nxpk= 10, iat= 968, 980, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 28 HIS HN 70 ASP HN 4.5 (# 284:10 Unique)
&rst
ixpk= 284, nxpk= 10, iat= 424,1054, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 70 ASP HA 70 ASP HN 3.5 (# 285:10 Unique)
&rst
ixpk= 285, nxpk= 10, iat=1056,1054, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 28 HIS HB2 70 ASP HN 4.5 (# 286:10 Unique)
&rst
ixpk= 286, nxpk= 10, iat= 428,1054, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 69 CYS HB3 70 ASP HN 3.5 (# 287:10 Unique)
&rst
ixpk= 287, nxpk= 10, iat=1048,1054, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 70 ASP HB- 70 ASP HN 3.5 (# 288:10 Unique)
&rst
ixpk= 288, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1058,1059,
&end
#
# 36 PRO HA 37 ALA HN 3.5 (# 291:10 Unique)
&rst
ixpk= 291, nxpk= 10, iat= 538, 542, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:292 37 ALA HN 3.5 (# 292:10 Single)
&rst
ixpk= 292, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 546, 547, 548, 522, 523, 524,
&end
#
# 107 GLU HA 107 GLU HN 2.8 (# 299:10 Unique)
&rst
ixpk= 299, nxpk= 10, iat=1596,1594, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:300 107 GLU HN 5.5 (# 300:10 Single)
&rst
ixpk= 300, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1660,1661,1616,1617,1657,1658,1619,1620,1635,
&end
#
# 106 THR HN 107 GLU HN 3.5 (# 301:10 Unique)
&rst
ixpk= 301, nxpk= 10, iat=1580,1594, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 104 ILE HA 107 GLU HN 4.5 (# 302:10 Unique)
&rst
ixpk= 302, nxpk= 10, iat=1552,1594, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 107 GLU HG+ 107 GLU HN 3.5 (# 303:10 Unique)
&rst
ixpk= 303, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1601,1602,
&end
#
# 107 GLU HG- 107 GLU HN 3.5 (# 304:10 Unique)
&rst
ixpk= 304, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1601,1602,
&end
#
# 107 GLU HB+ 107 GLU HN 2.8 (# 305:10 Unique)
&rst
ixpk= 305, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1598,1599,
&end
#
# 106 THR MG2 107 GLU HN 4.5 (# 306:10 Unique)
&rst
ixpk= 306, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1586,1587,1588,
&end
#
# 69 CYS HA 70 ASP HN 2.8 (# 308:10 Unique)
&rst
ixpk= 308, nxpk= 10, iat=1045,1054, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 70 ASP HB+ 70 ASP HN 3.5 (# 309:10 Unique)
&rst
ixpk= 309, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1058,1059,
&end
#
# 104 ILE HN 103 ALA HN 3.5 (# 310:10 Unique)
&rst
ixpk= 310, nxpk= 10, iat=1550,1540, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 102 HIS HN 103 ALA HN 4.5 (# 311:10 Unique)
&rst
ixpk= 311, nxpk= 10, iat=1523,1540, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:313 103 ALA HN 4.5 (# 313:10 Single)
&rst
ixpk= 313, nxpk= 10, iat= -1,1540, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1508,1525,
&end
#
# 103 ALA HA 103 ALA HN 3.5 (# 314:10 Unique)
&rst
ixpk= 314, nxpk= 10, iat=1542,1540, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 79 ILE HB 79 ILE HN 3.5 (# 318:10 Unique)
&rst
ixpk= 318, nxpk= 10, iat=1171,1167, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 78 ARG HG+ 79 ILE HN 3.5 (# 321:10 Unique)
&rst
ixpk= 321, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1150,1151,
&end
#
# 32 ARG HA 32 ARG HN 5.5 (# 328:10 Unique)
&rst
ixpk= 328, nxpk= 10, iat= 478, 476, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 31 PRO HA 32 ARG HN 3.5 (# 329:10 Unique)
&rst
ixpk= 329, nxpk= 10, iat= 472, 476, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 32 ARG HG+ 32 ARG HN 5.5 (# 330:10 Unique)
&rst
ixpk= 330, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 483, 484,
&end
#
# 0 AMB 10-2:331 32 ARG HN 4.5 (# 331:10 Single)
&rst
ixpk= 331, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 480, 481, 469, 470,
&end
#
# 32 ARG HB- 32 ARG HN 4.5 (# 332:10 Unique)
&rst
ixpk= 332, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 480, 481,
&end
#
# 20 PHE HA 20 PHE HN 3.5 (# 333:10 Unique)
&rst
ixpk= 333, nxpk= 10, iat= 269, 267, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 19 VAL MG1 20 PHE HN 3.5 (# 334:10 Unique)
&rst
ixpk= 334, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 257, 258, 259,
&end
#
# 79 ILE HN 20 PHE HN 3.5 (# 335:10 Unique)
&rst
ixpk= 335, nxpk= 10, iat=1167, 267, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 19 VAL HA 20 PHE HN 2.8 (# 337:10 Unique)
&rst
ixpk= 337, nxpk= 10, iat= 253, 267, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 124 GLY HA+ 125 TYR HN 3.5 (# 339:10 Unique)
&rst
ixpk= 339, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1879,1880,
&end
#
# 124 GLY HA+ 125 TYR HN 4.5 (# 344:10 Unique)
&rst
ixpk= 344, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1879,1880,
&end
#
# 91 TYR HE 125 TYR HN 4.5 (# 346:10 Unique)
&rst
ixpk= 346, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1377,1382,
&end
#
# 0 AMB 10-2:347 125 TYR HN 4.5 (# 347:10 Single)
&rst
ixpk= 347, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1886,1390,1391,
&end
#
# 124 GLY HA- 125 TYR HN 3.5 (# 348:10 Unique)
&rst
ixpk= 348, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1879,1880,
&end
#
# 125 TYR HB+ 125 TYR HN 4.5 (# 349:10 Unique)
&rst
ixpk= 349, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1888,1889,
&end
#
# 125 TYR HB- 125 TYR HN 4.5 (# 350:10 Unique)
&rst
ixpk= 350, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1888,1889,
&end
#
# 89 HIS HE1 121 ALA HN 5.5 (# 351:10 Unique)
&rst
ixpk= 351, nxpk= 10, iat=1344,1841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 91 TYR HA 121 ALA HN 4.5 (# 352:10 Unique)
&rst
ixpk= 352, nxpk= 10, iat=1369,1841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 120 TRP HB+ 121 ALA HN 2.8 (# 354:10 Unique)
&rst
ixpk= 354, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1821,1822,
&end
#
# 120 TRP HZ3 121 ALA HN 5.5 (# 355:10 Unique)
&rst
ixpk= 355, nxpk= 10, iat=1834,1841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HA 121 ALA HN 2.8 (# 356:10 Unique)
&rst
ixpk= 356, nxpk= 10, iat=1819,1841, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 121 ALA HA 121 ALA HN 4.5 (# 357:10 Unique)
&rst
ixpk= 357, nxpk= 10, iat=1843,1841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 121 ALA MB 121 ALA HN 3.5 (# 358:10 Unique)
&rst
ixpk= 358, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1845,1846,1847,
&end
#
# 43 ILE HG1- 44 VAL HN 5.5 (# 366:10 Unique)
&rst
ixpk= 366, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 635, 636,
&end
#
# 44 VAL MGY 44 VAL HN 3.5 (# 368:10 Unique)
&rst
ixpk= 368, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 10-2:369 44 VAL HN 3.5 (# 369:10 Single)
&rst
ixpk= 369, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 631, 632, 633, 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 10-2:370 44 VAL HN 4.5 (# 370:10 Single)
&rst
ixpk= 370, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 5.88, r4= 6.38,
igr1= 638, 639, 640,1641,1642,
&end
#
# 108 LYS HN 109 ILE HN 3.5 (# 372:10 Unique)
&rst
ixpk= 372, nxpk= 10, iat=1609,1631, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:373 109 ILE HN 2.8 (# 373:10 Single)
&rst
ixpk= 373, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1641,1642,1613,
&end
#
# 0 AMB 10-2:374 109 ILE HN 2.8 (# 374:10 Single)
&rst
ixpk= 374, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1635,1614,
&end
#
# 0 AMB 10-2:375 109 ILE HN 3.5 (# 375:10 Single)
&rst
ixpk= 375, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 168, 169, 170, 172, 173, 174,1793,1794,1795,1797,
1798,1799,1793,1794,1795,1797,1798,1799,
&end
#
# 109 ILE HG1- 109 ILE HN 3.5 (# 376:10 Unique)
&rst
ixpk= 376, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1641,1642,
&end
#
# 109 ILE QD1 109 ILE HN 3.5 (# 377:10 Unique)
&rst
ixpk= 377, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1644,1645,1646,
&end
#
# 110 LYS HN 109 ILE HN 3.5 (# 378:10 Unique)
&rst
ixpk= 378, nxpk= 10, iat=1650,1631, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:379 109 ILE HN 3.5 (# 379:10 Single)
&rst
ixpk= 379, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 168, 169, 170, 172, 173, 174, 650, 651, 652, 654,
655, 656,
&end
#
# 0 AMB 10-2:380 109 ILE HN 3.5 (# 380:10 Single)
&rst
ixpk= 380, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1633,1582,
&end
#
# 44 VAL MGY 109 ILE HN 5.5 (# 381:10 Unique)
&rst
ixpk= 381, nxpk= 10, iat= -1,1631, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 58 ASP HB+ 58 ASP HN 2.8 (# 384:10 Unique)
&rst
ixpk= 384, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 887, 888,
&end
#
# 57 TYR HN 58 ASP HN 3.5 (# 385:10 Unique)
&rst
ixpk= 385, nxpk= 10, iat= 862, 883, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:386 58 ASP HN 2.8 (# 386:10 Single)
&rst
ixpk= 386, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 895, 870, 879,
&end
#
# 55 ASP HA 58 ASP HN 5.5 (# 387:10 Unique)
&rst
ixpk= 387, nxpk= 10, iat= 833, 883, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 58 ASP HA 58 ASP HN 2.8 (# 388:10 Unique)
&rst
ixpk= 388, nxpk= 10, iat= 885, 883, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 57 TYR HA 58 ASP HN 4.5 (# 389:10 Unique)
&rst
ixpk= 389, nxpk= 10, iat= 864, 883, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 57 TYR HB3 58 ASP HN 3.5 (# 390:10 Unique)
&rst
ixpk= 390, nxpk= 10, iat= 867, 883, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 57 TYR HB2 58 ASP HN 4.5 (# 391:10 Unique)
&rst
ixpk= 391, nxpk= 10, iat= 866, 883, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 58 ASP HB- 58 ASP HN 3.5 (# 392:10 Unique)
&rst
ixpk= 392, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 887, 888,
&end
#
# 54 ALA MB 58 ASP HN 4.5 (# 393:10 Unique)
&rst
ixpk= 393, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 825, 826, 827,
&end
#
# 45 ARG HE 44 VAL HN 4.5 (# 394:10 Unique)
&rst
ixpk= 394, nxpk= 10, iat= 673, 644, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 43 ILE HA 44 VAL HN 2.8 (# 395:10 Unique)
&rst
ixpk= 395, nxpk= 10, iat= 627, 644, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:397 44 VAL HN 2.8 (# 397:10 Single)
&rst
ixpk= 397, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 648, 629,
&end
#
# 0 AMB 10-2:398 44 VAL HN 3.5 (# 398:10 Single)
&rst
ixpk= 398, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 164, 152,
&end
#
# 0 AMB 10-2:399 44 VAL HN 3.5 (# 399:10 Single)
&rst
ixpk= 399, nxpk= 10, iat= -1, 644, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 650, 651, 652, 654, 655, 656, 168, 169, 170, 172,
173, 174,
&end
#
# 20 PHE HB- 21 LYS HN 3.5 (# 400:10 Unique)
&rst
ixpk= 400, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 271, 272,
&end
#
# 20 PHE HA 21 LYS HN 2.8 (# 402:10 Unique)
&rst
ixpk= 402, nxpk= 10, iat= 269, 287, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 20 PHE HB+ 21 LYS HN 4.5 (# 403:10 Unique)
&rst
ixpk= 403, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 271, 272,
&end
#
# 21 LYS HB2 21 LYS HN 3.5 (# 405:10 Unique)
&rst
ixpk= 405, nxpk= 10, iat= 291, 287, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 79 ILE HB 21 LYS HN 7.0 (# 407:10 Unique)
&rst
ixpk= 407, nxpk= 10, iat=1171, 287, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 21 LYS HB3 21 LYS HN 3.5 (# 408:10 Unique)
&rst
ixpk= 408, nxpk= 10, iat= 292, 287, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 39 GLU HG+ 39 GLU HN 3.5 (# 409:10 Unique)
&rst
ixpk= 409, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 569, 570,
&end
#
# 39 GLU HA 39 GLU HN 3.5 (# 412:10 Unique)
&rst
ixpk= 412, nxpk= 10, iat= 564, 562, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:413 39 GLU HN 2.8 (# 413:10 Single)
&rst
ixpk= 413, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 554, 544,
&end
#
# 39 GLU HB+ 39 GLU HN 3.5 (# 414:10 Unique)
&rst
ixpk= 414, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 566, 567,
&end
#
# 39 GLU HB- 39 GLU HN 3.5 (# 415:10 Unique)
&rst
ixpk= 415, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 566, 567,
&end
#
# 38 ALA MB 39 GLU HN 4.5 (# 416:10 Unique)
&rst
ixpk= 416, nxpk= 10, iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 556, 557, 558,
&end
#
# 0 AMB 10-2:417 110 LYS HN 3.5 (# 417:10 Single)
&rst
ixpk= 417, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
&end
#
# 111 ALA HN 110 LYS HN 3.5 (# 418:10 Unique)
&rst
ixpk= 418, nxpk= 10, iat=1672,1650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 107 GLU HA 110 LYS HN 4.5 (# 419:10 Unique)
&rst
ixpk= 419, nxpk= 10, iat=1596,1650, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HA 110 LYS HN 3.5 (# 420:10 Unique)
&rst
ixpk= 420, nxpk= 10, iat=1652,1650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:421 110 LYS HN 4.5 (# 421:10 Single)
&rst
ixpk= 421, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1582,1633,
&end
#
# 110 LYS HB+ 110 LYS HN 2.8 (# 422:10 Unique)
&rst
ixpk= 422, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1654,1655,
&end
#
# 110 LYS HB- 110 LYS HN 2.8 (# 423:10 Unique)
&rst
ixpk= 423, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1654,1655,
&end
#
# 0 AMB 10-2:424 110 LYS HN 2.8 (# 424:10 Single)
&rst
ixpk= 424, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1657,1658,1635,
&end
#
# 109 ILE HN 110 LYS HN 3.5 (# 425:10 Unique)
&rst
ixpk= 425, nxpk= 10, iat=1631,1650, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 110 LYS HG- 110 LYS HN 3.5 (# 428:10 Unique)
&rst
ixpk= 428, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1657,1658,
&end
#
# 58 ASP HB- 59 LYS HN 3.5 (# 429:10 Unique)
&rst
ixpk= 429, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 887, 888,
&end
#
# 60 VAL HN 59 LYS HN 3.5 (# 430:10 Unique)
&rst
ixpk= 430, nxpk= 10, iat= 917, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 58 ASP HB+ 59 LYS HN 3.5 (# 431:10 Unique)
&rst
ixpk= 431, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 887, 888,
&end
#
# 19 VAL MG2 19 VAL HN 3.5 (# 432:10 Unique)
&rst
ixpk= 432, nxpk= 10, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 261, 262, 263,
&end
#
# 19 VAL MG1 19 VAL HN 4.5 (# 433:10 Unique)
&rst
ixpk= 433, nxpk= 10, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 257, 258, 259,
&end
#
# 19 VAL HA 19 VAL HN 4.5 (# 435:10 Unique)
&rst
ixpk= 435, nxpk= 10, iat= 253, 251, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 80 SER HB+ 19 VAL HN 5.5 (# 437:10 Unique)
&rst
ixpk= 437, nxpk= 10, iat= -1, 251, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1190,1191,
&end
#
# 19 VAL HB 19 VAL HN 2.8 (# 438:10 Unique)
&rst
ixpk= 438, nxpk= 10, iat= 255, 251, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 58 ASP HN 59 LYS HN 3.5 (# 439:10 Unique)
&rst
ixpk= 439, nxpk= 10, iat= 883, 895, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:441 59 LYS HN 2.8 (# 441:10 Single)
&rst
ixpk= 441, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 897, 885,
&end
#
# 59 LYS HB+ 59 LYS HN 2.8 (# 442:10 Unique)
&rst
ixpk= 442, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 899, 900,
&end
#
# 59 LYS HG+ 59 LYS HN 4.5 (# 443:10 Unique)
&rst
ixpk= 443, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 902, 903,
&end
#
# 6 LEU HN 7 ALA HN 3.5 (# 444:10 Unique)
&rst
ixpk= 444, nxpk= 10, iat= 69, 88, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 8 LEU HN 7 ALA HN 3.5 (# 446:10 Unique)
&rst
ixpk= 446, nxpk= 10, iat= 98, 88, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 5 ASP HA 7 ALA HN 4.5 (# 447:10 Unique)
&rst
ixpk= 447, nxpk= 10, iat= 59, 88, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 7 ALA HA 7 ALA HN 2.8 (# 448:10 Unique)
&rst
ixpk= 448, nxpk= 10, iat= 90, 88, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 6 LEU HA 7 ALA HN 5.5 (# 449:10 Unique)
&rst
ixpk= 449, nxpk= 10, iat= 71, 88, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 6 LEU HB2 7 ALA HN 3.5 (# 450:10 Unique)
&rst
ixpk= 450, nxpk= 10, iat= 73, 88, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:451 7 ALA HN 4.5 (# 451:10 Single)
&rst
ixpk= 451, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 127, 128, 598, 599,
&end
#
# 7 ALA MB 7 ALA HN 2.8 (# 452:10 Unique)
&rst
ixpk= 452, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 92, 93, 94,
&end
#
# 6 LEU HB3 7 ALA HN 4.5 (# 453:10 Unique)
&rst
ixpk= 453, nxpk= 10, iat= 74, 88, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 42 GLU HB- 42 GLU HN 3.5 (# 454:10 Unique)
&rst
ixpk= 454, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 614, 615,
&end
#
# 0 AMB 10-2:455 42 GLU HN 5.5 (# 455:10 Single)
&rst
ixpk= 455, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 8.64, r4= 9.14,
igr1= 631, 632, 633,1556,1557,1558, 78, 79, 80, 82,
83, 84,1563,1564,1565,
&end
#
# 42 GLU HA 42 GLU HN 3.5 (# 457:10 Unique)
&rst
ixpk= 457, nxpk= 10, iat= 612, 610, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 41 LYS HA 42 GLU HN 2.8 (# 458:10 Unique)
&rst
ixpk= 458, nxpk= 10, iat= 590, 610, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 42 GLU HG+ 42 GLU HN 4.5 (# 459:10 Unique)
&rst
ixpk= 459, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 617, 618,
&end
#
# 0 AMB 10-2:460 42 GLU HN 2.8 (# 460:10 Single)
&rst
ixpk= 460, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 614, 615, 617, 618,
&end
#
# 41 LYS HG- 42 GLU HN 4.5 (# 461:10 Unique)
&rst
ixpk= 461, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 595, 596,
&end
#
# 8 LEU MDX 5 ASP HN 5.5 (# 462:10 Unique)
&rst
ixpk= 462, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 5 ASP HA 5 ASP HN 3.5 (# 463:10 Unique)
&rst
ixpk= 463, nxpk= 10, iat= 59, 57, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 4 ALA HA 5 ASP HN 2.8 (# 464:10 Unique)
&rst
ixpk= 464, nxpk= 10, iat= 49, 57, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 5 ASP HB+ 5 ASP HN 3.5 (# 465:10 Unique)
&rst
ixpk= 465, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 61, 62,
&end
#
# 5 ASP HB- 5 ASP HN 3.5 (# 466:10 Unique)
&rst
ixpk= 466, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 61, 62,
&end
#
# 4 ALA MB 5 ASP HN 2.8 (# 467:10 Unique)
&rst
ixpk= 467, nxpk= 10, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 51, 52, 53,
&end
#
# 2 ALA HA 3 VAL HN 2.8 (# 472:10 Unique)
&rst
ixpk= 472, nxpk= 10, iat= 23, 31, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 3 VAL HA 3 VAL HN 3.5 (# 473:10 Unique)
&rst
ixpk= 473, nxpk= 10, iat= 33, 31, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 3 VAL HB 3 VAL HN 3.5 (# 474:10 Unique)
&rst
ixpk= 474, nxpk= 10, iat= 35, 31, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 2 ALA MB 3 VAL HN 3.5 (# 475:10 Unique)
&rst
ixpk= 475, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 25, 26, 27,
&end
#
# 0 AMB 10-2:476 3 VAL HN 2.8 (# 476:10 Single)
&rst
ixpk= 476, nxpk= 10, iat= -1, 31, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 37, 38, 39, 41, 42, 43, 37, 38, 39, 41,
42, 43,
&end
#
# 101 GLN HA 101 GLN HN 3.5 (# 478:10 Unique)
&rst
ixpk= 478, nxpk= 10, iat=1508,1506, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 101 GLN HG+ 101 GLN HN 4.5 (# 479:10 Unique)
&rst
ixpk= 479, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1513,1514,
&end
#
# 101 GLN HB- 101 GLN HN 2.8 (# 480:10 Unique)
&rst
ixpk= 480, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1510,1511,
&end
#
# 100 ALA MB 101 GLN HN 2.8 (# 481:10 Unique)
&rst
ixpk= 481, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1500,1501,1502,
&end
#
# 100 ALA HA 101 GLN HN 2.8 (# 482:10 Unique)
&rst
ixpk= 482, nxpk= 10, iat=1498,1506, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 101 GLN HG- 101 GLN HN 4.5 (# 483:10 Unique)
&rst
ixpk= 483, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1513,1514,
&end
#
# 101 GLN HB+ 101 GLN HN 3.5 (# 484:10 Unique)
&rst
ixpk= 484, nxpk= 10, iat= -1,1506, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1510,1511,
&end
#
# 118 VAL MGX 119 THR HN 3.5 (# 486:10 Unique)
&rst
ixpk= 486, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 89 HIS HA 119 THR HN 3.5 (# 487:10 Unique)
&rst
ixpk= 487, nxpk= 10, iat=1336,1803, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 118 VAL HA 119 THR HN 2.8 (# 488:10 Unique)
&rst
ixpk= 488, nxpk= 10, iat=1789,1803, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 119 THR HA 119 THR HN 4.5 (# 489:10 Unique)
&rst
ixpk= 489, nxpk= 10, iat=1805,1803, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:490 119 THR HN 3.5 (# 490:10 Single)
&rst
ixpk= 490, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1586,1587,1588,1809,1810,1811,
&end
#
# 65 GLN HN 64 MET HN 3.5 (# 491:10 Unique)
&rst
ixpk= 491, nxpk= 10, iat= 980, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HG- 64 MET HN 3.5 (# 492:10 Unique)
&rst
ixpk= 492, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 970, 971,
&end
#
# 63 ASP HN 64 MET HN 3.5 (# 494:10 Unique)
&rst
ixpk= 494, nxpk= 10, iat= 951, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HA 64 MET HN 3.5 (# 495:10 Unique)
&rst
ixpk= 495, nxpk= 10, iat= 965, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 61 SER HA 64 MET HN 4.5 (# 496:10 Unique)
&rst
ixpk= 496, nxpk= 10, iat= 935, 963, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 63 ASP HB3 64 MET HN 3.5 (# 497:10 Unique)
&rst
ixpk= 497, nxpk= 10, iat= 956, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HG+ 64 MET HN 2.8 (# 498:10 Unique)
&rst
ixpk= 498, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 970, 971,
&end
#
# 64 MET HB2 64 MET HN 3.5 (# 499:10 Unique)
&rst
ixpk= 499, nxpk= 10, iat= 967, 963, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET ME 64 MET HN 4.5 (# 500:10 Unique)
&rst
ixpk= 500, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 974, 975, 976,
&end
#
# 63 ASP HA 64 MET HN 4.5 (# 501:10 Unique)
&rst
ixpk= 501, nxpk= 10, iat= 953, 963, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:502 64 MET HN 4.5 (# 502:10 Single)
&rst
ixpk= 502, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1= 923, 924, 925, 927, 928, 929, 371, 372, 373,
&end
#
# 77 GLY HN 22 TYR HN 4.5 (# 503:10 Unique)
&rst
ixpk= 503, nxpk= 10, iat=1136, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 21 LYS HA 22 TYR HN 2.8 (# 504:10 Unique)
&rst
ixpk= 504, nxpk= 10, iat= 289, 309, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 22 TYR HE 22 TYR HN 5.5 (# 506:10 Unique)
&rst
ixpk= 506, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 319, 324,
&end
#
# 22 TYR HA 22 TYR HN 4.5 (# 507:10 Unique)
&rst
ixpk= 507, nxpk= 10, iat= 311, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 21 LYS HB3 22 TYR HN 4.5 (# 509:10 Unique)
&rst
ixpk= 509, nxpk= 10, iat= 292, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 65 GLN HB2 66 LYS HN 4.5 (# 512:10 Unique)
&rst
ixpk= 512, nxpk= 10, iat= 984, 997, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 66 LYS HB+ 66 LYS HN 2.8 (# 513:10 Unique)
&rst
ixpk= 513, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1001,1002,
&end
#
# 66 LYS HG+ 66 LYS HN 3.5 (# 514:10 Unique)
&rst
ixpk= 514, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1004,1005,
&end
#
# 65 GLN HN 66 LYS HN 3.5 (# 515:10 Unique)
&rst
ixpk= 515, nxpk= 10, iat= 980, 997, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 67 GLN HN 66 LYS HN 3.5 (# 516:10 Unique)
&rst
ixpk= 516, nxpk= 10, iat=1019, 997, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 63 ASP HA 66 LYS HN 5.5 (# 517:10 Unique)
&rst
ixpk= 517, nxpk= 10, iat= 953, 997, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:518 66 LYS HN 4.5 (# 518:10 Single)
&rst
ixpk= 518, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 982, 965,
&end
#
# 66 LYS HA 66 LYS HN 3.5 (# 519:10 Unique)
&rst
ixpk= 519, nxpk= 10, iat= 999, 997, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 65 GLN HB3 66 LYS HN 4.5 (# 520:10 Unique)
&rst
ixpk= 520, nxpk= 10, iat= 985, 997, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 66 LYS HG- 66 LYS HN 4.5 (# 521:10 Unique)
&rst
ixpk= 521, nxpk= 10, iat= -1, 997, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1004,1005,
&end
#
# 103 ALA HN 104 ILE HN 3.5 (# 522:10 Unique)
&rst
ixpk= 522, nxpk= 10, iat=1540,1550, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:524 104 ILE HN 5.5 (# 524:10 Single)
&rst
ixpk= 524, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1594,1609,1832,
&end
#
# 0 AMB 10-2:525 104 ILE HN 4.5 (# 525:10 Single)
&rst
ixpk= 525, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1525,1508,
&end
#
# 104 ILE HA 104 ILE HN 3.5 (# 526:10 Unique)
&rst
ixpk= 526, nxpk= 10, iat=1552,1550, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:527 104 ILE HN 2.8 (# 527:10 Single)
&rst
ixpk= 527, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1554,1510,1511,
&end
#
# 104 ILE HG1+ 104 ILE HN 3.5 (# 528:10 Unique)
&rst
ixpk= 528, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1560,1561,
&end
#
# 0 AMB 10-2:529 104 ILE HN 3.5 (# 529:10 Single)
&rst
ixpk= 529, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1563,1564,1565, 355, 356, 357, 359, 360, 361,1556,
1557,1558,
&end
#
# 105 SER HN 104 ILE HN 3.5 (# 530:10 Unique)
&rst
ixpk= 530, nxpk= 10, iat=1569,1550, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 104 ILE HG1- 104 ILE HN 3.5 (# 531:10 Unique)
&rst
ixpk= 531, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1560,1561,
&end
#
# 103 ALA MB 104 ILE HN 3.5 (# 532:10 Unique)
&rst
ixpk= 532, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1544,1545,1546,
&end
#
# 72 GLU HB+ 72 GLU HN 4.5 (# 534:10 Unique)
&rst
ixpk= 534, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1081,1082,
&end
#
# 71 CYS HA 72 GLU HN 2.8 (# 536:10 Unique)
&rst
ixpk= 536, nxpk= 10, iat=1068,1077, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 71 CYS HB2 72 GLU HN 4.5 (# 538:10 Unique)
&rst
ixpk= 538, nxpk= 10, iat=1070,1077, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 71 CYS HB3 72 GLU HN 3.5 (# 539:10 Unique)
&rst
ixpk= 539, nxpk= 10, iat=1071,1077, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 72 GLU HB- 72 GLU HN 3.5 (# 540:10 Unique)
&rst
ixpk= 540, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1081,1082,
&end
#
# 25 ILE QG2 72 GLU HN 3.5 (# 541:10 Unique)
&rst
ixpk= 541, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 371, 372, 373,
&end
#
# 26 ARG HN 72 GLU HN 3.5 (# 542:10 Unique)
&rst
ixpk= 542, nxpk= 10, iat= 384,1077, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:543 72 GLU HN 3.5 (# 543:10 Single)
&rst
ixpk= 543, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1084,1085,1084,1085,
&end
#
# 122 ASN HN 123 ASP HN 5.5 (# 544:10 Unique)
&rst
ixpk= 544, nxpk= 10, iat=1851,1865, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 122 ASN HA 123 ASP HN 3.5 (# 547:10 Unique)
&rst
ixpk= 547, nxpk= 10, iat=1853,1865, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 123 ASP HA 123 ASP HN 3.5 (# 548:10 Unique)
&rst
ixpk= 548, nxpk= 10, iat=1867,1865, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 123 ASP HB+ 123 ASP HN 3.5 (# 549:10 Unique)
&rst
ixpk= 549, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1869,1870,
&end
#
# 121 ALA MB 123 ASP HN 4.5 (# 550:10 Unique)
&rst
ixpk= 550, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1845,1846,1847,
&end
#
# 0 AMB 10-2:551 57 TYR HN 4.5 (# 551:10 Single)
&rst
ixpk= 551, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 895, 870, 879,
&end
#
# 54 ALA HA 57 TYR HN 4.5 (# 552:10 Unique)
&rst
ixpk= 552, nxpk= 10, iat= 823, 862, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 56 ILE HG1- 57 TYR HN 5.5 (# 553:10 Unique)
&rst
ixpk= 553, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 853, 854,
&end
#
# 57 TYR HA 57 TYR HN 3.5 (# 554:10 Unique)
&rst
ixpk= 554, nxpk= 10, iat= 864, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 122 ASN HN 123 ASP HN 4.5 (# 555:10 Unique)
&rst
ixpk= 555, nxpk= 10, iat=1851,1865, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 123 ASP HA 123 ASP HN 4.5 (# 557:10 Unique)
&rst
ixpk= 557, nxpk= 10, iat=1867,1865, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 122 ASN HA 123 ASP HN 3.5 (# 558:10 Unique)
&rst
ixpk= 558, nxpk= 10, iat=1853,1865, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:559 123 ASP HN 4.5 (# 559:10 Single)
&rst
ixpk= 559, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1371,1372,1855,1856,
&end
#
# 123 ASP HB+ 123 ASP HN 3.5 (# 560:10 Unique)
&rst
ixpk= 560, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1869,1870,
&end
#
# 121 ALA MB 123 ASP HN 3.5 (# 561:10 Unique)
&rst
ixpk= 561, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1845,1846,1847,
&end
#
# 61 SER HN 60 VAL HN 3.5 (# 562:10 Unique)
&rst
ixpk= 562, nxpk= 10, iat= 933, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 59 LYS HN 60 VAL HN 3.5 (# 564:10 Unique)
&rst
ixpk= 564, nxpk= 10, iat= 895, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:565 60 VAL HN 4.5 (# 565:10 Single)
&rst
ixpk= 565, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 897, 885,
&end
#
# 0 AMB 10-2:566 60 VAL HN 3.5 (# 566:10 Single)
&rst
ixpk= 566, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 919, 864,
&end
#
# 59 LYS HB+ 60 VAL HN 2.8 (# 567:10 Unique)
&rst
ixpk= 567, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 899, 900,
&end
#
# 60 VAL HB 60 VAL HN 3.5 (# 568:10 Unique)
&rst
ixpk= 568, nxpk= 10, iat= 921, 917, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 59 LYS HG+ 60 VAL HN 4.5 (# 569:10 Unique)
&rst
ixpk= 569, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 902, 903,
&end
#
# 60 VAL MGY 60 VAL HN 2.8 (# 570:10 Unique)
&rst
ixpk= 570, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 60 VAL MGX 60 VAL HN 3.5 (# 571:10 Unique)
&rst
ixpk= 571, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 10-2:572 60 VAL HN 5.5 (# 572:10 Single)
&rst
ixpk= 572, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 378, 379, 380, 336, 337, 338, 340, 341, 342,
&end
#
# 57 TYR HB3 57 TYR HN 3.5 (# 573:10 Unique)
&rst
ixpk= 573, nxpk= 10, iat= 867, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 58 ASP HN 57 TYR HN 3.5 (# 574:10 Unique)
&rst
ixpk= 574, nxpk= 10, iat= 883, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 56 ILE HN 57 TYR HN 2.8 (# 576:10 Unique)
&rst
ixpk= 576, nxpk= 10, iat= 843, 862, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 57 TYR HB2 57 TYR HN 2.8 (# 577:10 Unique)
&rst
ixpk= 577, nxpk= 10, iat= 866, 862, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 56 ILE HB 57 TYR HN 3.5 (# 578:10 Unique)
&rst
ixpk= 578, nxpk= 10, iat= 847, 862, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:579 57 TYR HN 3.5 (# 579:10 Single)
&rst
ixpk= 579, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 123 ASP HN 122 ASN HN 4.5 (# 580:10 Unique)
&rst
ixpk= 580, nxpk= 10, iat=1865,1851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 121 ALA HA 122 ASN HN 2.8 (# 582:10 Unique)
&rst
ixpk= 582, nxpk= 10, iat=1843,1851, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 122 ASN HB+ 122 ASN HN 3.5 (# 583:10 Unique)
&rst
ixpk= 583, nxpk= 10, iat= -1,1851, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1855,1856,
&end
#
# 122 ASN HB- 122 ASN HN 3.5 (# 584:10 Unique)
&rst
ixpk= 584, nxpk= 10, iat= -1,1851, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1855,1856,
&end
#
# 121 ALA MB 122 ASN HN 3.5 (# 585:10 Unique)
&rst
ixpk= 585, nxpk= 10, iat= -1,1851, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1845,1846,1847,
&end
#
# 122 ASN HA 122 ASN HN 4.5 (# 586:10 Unique)
&rst
ixpk= 586, nxpk= 10, iat=1853,1851, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 112 LYS HN 113 TYR HN 2.8 (# 588:10 Unique)
&rst
ixpk= 588, nxpk= 10, iat=1682,1704, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 112 LYS HB+ 113 TYR HN 3.5 (# 589:10 Unique)
&rst
ixpk= 589, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1686,1687,
&end
#
# 0 AMB 10-2:590 113 TYR HN 4.5 (# 590:10 Single)
&rst
ixpk= 590, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1684,1674,
&end
#
# 112 LYS HB- 113 TYR HN 4.5 (# 592:10 Unique)
&rst
ixpk= 592, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1686,1687,
&end
#
# 79 ILE HA 80 SER HN 2.8 (# 593:10 Unique)
&rst
ixpk= 593, nxpk= 10, iat=1169,1186, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 80 SER HB- 80 SER HN 4.5 (# 594:10 Unique)
&rst
ixpk= 594, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1190,1191,
&end
#
# 0 AMB 10-2:595 80 SER HN 5.5 (# 595:10 Single)
&rst
ixpk= 595, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57,
igr1=1321,1322,1323,1171,1357,1358,1359,1361,1362,1363,
&end
#
# 79 ILE QG2 80 SER HN 3.5 (# 596:10 Unique)
&rst
ixpk= 596, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1173,1174,1175,
&end
#
# 80 SER HB+ 80 SER HN 3.5 (# 597:10 Unique)
&rst
ixpk= 597, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1190,1191,
&end
#
# 113 TYR HN 112 LYS HN 2.8 (# 599:10 Unique)
&rst
ixpk= 599, nxpk= 10, iat=1704,1682, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 112 LYS HB+ 112 LYS HN 3.5 (# 601:10 Unique)
&rst
ixpk= 601, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1686,1687,
&end
#
# 112 LYS HB- 112 LYS HN 2.8 (# 602:10 Unique)
&rst
ixpk= 602, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1686,1687,
&end
#
# 111 ALA MB 112 LYS HN 3.5 (# 603:10 Unique)
&rst
ixpk= 603, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1676,1677,1678,
&end
#
# 111 ALA HN 112 LYS HN 3.5 (# 604:10 Unique)
&rst
ixpk= 604, nxpk= 10, iat=1672,1682, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:605 112 LYS HN 3.5 (# 605:10 Single)
&rst
ixpk= 605, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1684,1674,
&end
#
# 112 LYS HG+ 112 LYS HN 4.5 (# 606:10 Unique)
&rst
ixpk= 606, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1689,1690,
&end
#
# 68 GLY HA- 69 CYS HN 4.5 (# 612:10 Unique)
&rst
ixpk= 612, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1038,1039,
&end
#
# 69 CYS HB2 69 CYS HN 3.5 (# 613:10 Unique)
&rst
ixpk= 613, nxpk= 10, iat=1047,1043, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 64 MET HB3 69 CYS HN 4.5 (# 614:10 Unique)
&rst
ixpk= 614, nxpk= 10, iat= 968,1043, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 69 CYS HA 69 CYS HN 4.5 (# 616:10 Unique)
&rst
ixpk= 616, nxpk= 10, iat=1045,1043, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 65 GLN HA 69 CYS HN 3.5 (# 617:10 Unique)
&rst
ixpk= 617, nxpk= 10, iat= 982,1043, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 68 GLY HA+ 69 CYS HN 4.5 (# 618:10 Unique)
&rst
ixpk= 618, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1038,1039,
&end
#
# 69 CYS HB3 69 CYS HN 4.5 (# 619:10 Unique)
&rst
ixpk= 619, nxpk= 10, iat=1048,1043, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 110 LYS HB+ 111 ALA HN 3.5 (# 620:10 Unique)
&rst
ixpk= 620, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1654,1655,
&end
#
# 0 AMB 10-2:621 111 ALA HN 4.5 (# 621:10 Single)
&rst
ixpk= 621, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1657,1658,1686,1687,1660,1661,1614,1616,1617,
&end
#
# 110 LYS HN 111 ALA HN 3.5 (# 622:10 Unique)
&rst
ixpk= 622, nxpk= 10, iat=1650,1672, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 112 LYS HN 111 ALA HN 3.5 (# 623:10 Unique)
&rst
ixpk= 623, nxpk= 10, iat=1682,1672, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:625 111 ALA HN 2.8 (# 625:10 Single)
&rst
ixpk= 625, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1674,1611,
&end
#
# 110 LYS HB- 111 ALA HN 3.5 (# 626:10 Unique)
&rst
ixpk= 626, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1654,1655,
&end
#
# 111 ALA MB 111 ALA HN 2.8 (# 627:10 Unique)
&rst
ixpk= 627, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1676,1677,1678,
&end
#
# 0 AMB 10-2:628 41 LYS HN 4.5 (# 628:10 Single)
&rst
ixpk= 628, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 426, 386,
&end
#
# 50 ALA MB 52 TYR HN 3.5 (# 629:10 Unique)
&rst
ixpk= 629, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 762, 763, 764,
&end
#
# 52 TYR HD 52 TYR HN 3.5 (# 631:10 Unique)
&rst
ixpk= 631, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 791, 800,
&end
#
# 50 ALA HA 52 TYR HN 3.5 (# 632:10 Unique)
&rst
ixpk= 632, nxpk= 10, iat= 760, 783, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 51 GLU HN 52 TYR HN 2.8 (# 633:10 Unique)
&rst
ixpk= 633, nxpk= 10, iat= 768, 783, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 55 ASP HN 52 TYR HN 5.5 (# 634:10 Unique)
&rst
ixpk= 634, nxpk= 10, iat= 831, 783, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 51 GLU HA 52 TYR HN 4.5 (# 635:10 Unique)
&rst
ixpk= 635, nxpk= 10, iat= 770, 783, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 55 ASP HB3 52 TYR HN 3.5 (# 636:10 Unique)
&rst
ixpk= 636, nxpk= 10, iat= 836, 783, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 52 TYR HB+ 52 TYR HN 3.5 (# 637:10 Unique)
&rst
ixpk= 637, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 787, 788,
&end
#
# 0 AMB 10-2:638 52 TYR HN 3.5 (# 638:10 Single)
&rst
ixpk= 638, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 772, 773, 775, 776,
&end
#
# 0 AMB 10-2:639 52 TYR HN 3.5 (# 639:10 Single)
&rst
ixpk= 639, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 772, 773, 775, 776,
&end
#
# 52 TYR HA 52 TYR HN 4.5 (# 640:10 Unique)
&rst
ixpk= 640, nxpk= 10, iat= 785, 783, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 52 TYR HB- 52 TYR HN 3.5 (# 641:10 Unique)
&rst
ixpk= 641, nxpk= 10, iat= -1, 783, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 787, 788,
&end
#
# 14 ILE HA 14 ILE HN 4.5 (# 642:10 Unique)
&rst
ixpk= 642, nxpk= 10, iat= 192, 190, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 13 ASP HA 14 ILE HN 2.8 (# 643:10 Unique)
&rst
ixpk= 643, nxpk= 10, iat= 180, 190, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:644 0 AMB 10-1:644 2.8 (# 644:10 Double)
&rst
ixpk= 644, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 200, 201, 168, 169, 170, 172, 173, 174,
igr2= 190, 162,
&end
#
# 0 AMB 10-2:645 0 AMB 10-1:645 4.5 (# 645:10 Double)
&rst
ixpk= 645, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 143, 144, 182,
igr2= 162, 190,
&end
#
# 27 VAL HN 41 LYS HN 3.5 (# 647:10 Unique)
&rst
ixpk= 647, nxpk= 10, iat= 408, 588, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 40 SER HA 41 LYS HN 2.8 (# 649:10 Unique)
&rst
ixpk= 649, nxpk= 10, iat= 579, 588, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 41 LYS HA 41 LYS HN 4.5 (# 650:10 Unique)
&rst
ixpk= 650, nxpk= 10, iat= 590, 588, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 40 SER HB2 41 LYS HN 3.5 (# 651:10 Unique)
&rst
ixpk= 651, nxpk= 10, iat= 581, 588, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 41 LYS HB+ 41 LYS HN 4.5 (# 652:10 Unique)
&rst
ixpk= 652, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 592, 593,
&end
#
# 0 AMB 10-2:653 41 LYS HN 3.5 (# 653:10 Single)
&rst
ixpk= 653, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 391, 392, 414, 415, 416, 418, 419, 420,
&end
#
# 6 LEU MDX 41 LYS HN 3.5 (# 654:10 Unique)
&rst
ixpk= 654, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 40 SER HB3 41 LYS HN 3.5 (# 655:10 Unique)
&rst
ixpk= 655, nxpk= 10, iat= 582, 588, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 41 LYS HG+ 41 LYS HN 4.5 (# 656:10 Unique)
&rst
ixpk= 656, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 595, 596,
&end
#
# 11 ASP HB- 12 VAL HN 4.5 (# 658:10 Unique)
&rst
ixpk= 658, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 154, 155,
&end
#
# 0 AMB 10-2:659 0 AMB 10-1:659 2.8 (# 659:10 Double)
&rst
ixpk= 659, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 200, 201, 143, 144,
igr2= 190, 162,
&end
#
# 12 VAL HA 12 VAL HN 3.5 (# 661:10 Unique)
&rst
ixpk= 661, nxpk= 10, iat= 164, 162, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:662 12 VAL HN 3.5 (# 662:10 Single)
&rst
ixpk= 662, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 154, 155,1695,1696,
&end
#
# 10 PRO HB- 12 VAL HN 4.5 (# 663:10 Unique)
&rst
ixpk= 663, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 143, 144,
&end
#
# 12 VAL HB 12 VAL HN 2.8 (# 664:10 Unique)
&rst
ixpk= 664, nxpk= 10, iat= 166, 162, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:665 0 AMB 10-1:665 2.8 (# 665:10 Double)
&rst
ixpk= 665, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94,
igr1= 168, 169, 170, 172, 173, 174,1689,1690,
igr2= 162, 190,
&end
#
# 46 GLY HA+ 47 TYR HN 2.8 (# 668:10 Unique)
&rst
ixpk= 668, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 686, 687,
&end
#
# 46 GLY HA- 47 TYR HN 3.5 (# 669:10 Unique)
&rst
ixpk= 669, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 686, 687,
&end
#
# 56 ILE QD1 47 TYR HN 2.8 (# 670:10 Unique)
&rst
ixpk= 670, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 856, 857, 858,
&end
#
# 47 TYR HD 47 TYR HN 3.5 (# 671:10 Unique)
&rst
ixpk= 671, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 699, 708,
&end
#
# 0 AMB 10-2:672 47 TYR HN 4.5 (# 672:10 Single)
&rst
ixpk= 672, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 693, 311,
&end
#
# 0 AMB 10-2:673 47 TYR HN 3.5 (# 673:10 Single)
&rst
ixpk= 673, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 762, 763, 764, 849, 850, 851,
&end
#
# 71 CYS HA 71 CYS HN 4.5 (# 676:10 Unique)
&rst
ixpk= 676, nxpk= 10, iat=1068,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 70 ASP HA 71 CYS HN 2.8 (# 677:10 Unique)
&rst
ixpk= 677, nxpk= 10, iat=1056,1066, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:678 71 CYS HN 3.5 (# 678:10 Single)
&rst
ixpk= 678, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1058,1059, 987, 988,
&end
#
# 70 ASP HB- 71 CYS HN 4.5 (# 679:10 Unique)
&rst
ixpk= 679, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1058,1059,
&end
#
# 71 CYS HB2 71 CYS HN 3.5 (# 682:10 Unique)
&rst
ixpk= 682, nxpk= 10, iat=1070,1066, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 108 LYS HD- 108 LYS HN 4.5 (# 683:10 Unique)
&rst
ixpk= 683, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1619,1620,
&end
#
# 108 LYS HA 108 LYS HN 3.5 (# 684:10 Unique)
&rst
ixpk= 684, nxpk= 10, iat=1611,1609, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 107 GLU HB+ 108 LYS HN 3.5 (# 685:10 Unique)
&rst
ixpk= 685, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1598,1599,
&end
#
# 108 LYS HB2 108 LYS HN 3.5 (# 686:10 Unique)
&rst
ixpk= 686, nxpk= 10, iat=1613,1609, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 109 ILE HN 108 LYS HN 3.5 (# 687:10 Unique)
&rst
ixpk= 687, nxpk= 10, iat=1631,1609, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:688 0 AMB 10-1:688 2.8 (# 688:10 Double)
&rst
ixpk= 688, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 853, 854,1616,1617,
igr2= 843,1609,
&end
#
# 108 LYS HG+ 108 LYS HN 3.5 (# 689:10 Unique)
&rst
ixpk= 689, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1616,1617,
&end
#
# 57 TYR HN 56 ILE HN 3.5 (# 690:10 Unique)
&rst
ixpk= 690, nxpk= 10, iat= 862, 843, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 53 HIS HA 56 ILE HN 4.5 (# 692:10 Unique)
&rst
ixpk= 692, nxpk= 10, iat= 806, 843, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 55 ASP HB3 56 ILE HN 4.5 (# 693:10 Unique)
&rst
ixpk= 693, nxpk= 10, iat= 836, 843, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 56 ILE HB 56 ILE HN 3.5 (# 694:10 Unique)
&rst
ixpk= 694, nxpk= 10, iat= 847, 843, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:695 56 ILE HN 3.5 (# 695:10 Single)
&rst
ixpk= 695, nxpk= 10, iat= -1, 843, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 762, 763, 764, 849, 850, 851,
&end
#
# 56 ILE HG1+ 56 ILE HN 3.5 (# 696:10 Unique)
&rst
ixpk= 696, nxpk= 10, iat= -1, 843, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 853, 854,
&end
#
# 6 LEU MDY 29 SER HN 5.5 (# 697:10 Unique)
&rst
ixpk= 697, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 29 SER HB+ 29 SER HN 4.5 (# 698:10 Unique)
&rst
ixpk= 698, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 445, 446,
&end
#
# 29 SER HB- 29 SER HN 3.5 (# 699:10 Unique)
&rst
ixpk= 699, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 445, 446,
&end
#
# 28 HIS HB2 29 SER HN 5.5 (# 700:10 Unique)
&rst
ixpk= 700, nxpk= 10, iat= 428, 441, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 40 SER HA 29 SER HN 4.5 (# 702:10 Unique)
&rst
ixpk= 702, nxpk= 10, iat= 579, 441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 28 HIS HA 29 SER HN 2.8 (# 703:10 Unique)
&rst
ixpk= 703, nxpk= 10, iat= 426, 441, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 29 SER HA 29 SER HN 3.5 (# 704:10 Unique)
&rst
ixpk= 704, nxpk= 10, iat= 443, 441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 28 HIS HB3 29 SER HN 4.5 (# 705:10 Unique)
&rst
ixpk= 705, nxpk= 10, iat= 429, 441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 6 LEU MDX 29 SER HN 4.5 (# 706:10 Unique)
&rst
ixpk= 706, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 0 AMB 10-2:713 55 ASP HN 3.5 (# 713:10 Single)
&rst
ixpk= 713, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,
igr1= 762, 763, 764, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
&end
#
# 54 ALA HN 55 ASP HN 4.5 (# 714:10 Unique)
&rst
ixpk= 714, nxpk= 10, iat= 821, 831, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 52 TYR HN 55 ASP HN 5.5 (# 715:10 Unique)
&rst
ixpk= 715, nxpk= 10, iat= 783, 831, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 55 ASP HA 55 ASP HN 3.5 (# 716:10 Unique)
&rst
ixpk= 716, nxpk= 10, iat= 833, 831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 52 TYR HB- 55 ASP HN 3.5 (# 717:10 Unique)
&rst
ixpk= 717, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 787, 788,
&end
#
# 55 ASP HB3 55 ASP HN 3.5 (# 718:10 Unique)
&rst
ixpk= 718, nxpk= 10, iat= 836, 831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 52 TYR HB+ 55 ASP HN 3.5 (# 719:10 Unique)
&rst
ixpk= 719, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 787, 788,
&end
#
# 54 ALA MB 55 ASP HN 3.5 (# 720:10 Unique)
&rst
ixpk= 720, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 825, 826, 827,
&end
#
# 55 ASP HB2 55 ASP HN 3.5 (# 721:10 Unique)
&rst
ixpk= 721, nxpk= 10, iat= 835, 831, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 7 ALA MB 8 LEU HN 4.5 (# 724:10 Unique)
&rst
ixpk= 724, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 92, 93, 94,
&end
#
# 0 AMB 10-2:725 8 LEU HN 3.5 (# 725:10 Single)
&rst
ixpk= 725, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 107, 108, 109, 111, 112, 113, 130, 131, 132,
&end
#
# 7 ALA HN 8 LEU HN 3.5 (# 726:10 Unique)
&rst
ixpk= 726, nxpk= 10, iat= 88, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 8 LEU HA 8 LEU HN 3.5 (# 728:10 Unique)
&rst
ixpk= 728, nxpk= 10, iat= 100, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 8 LEU HB+ 8 LEU HN 2.8 (# 729:10 Unique)
&rst
ixpk= 729, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 102, 103,
&end
#
# 8 LEU HG 8 LEU HN 2.8 (# 730:10 Unique)
&rst
ixpk= 730, nxpk= 10, iat= 105, 98, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 8 LEU MDX 8 LEU HN 3.5 (# 731:10 Unique)
&rst
ixpk= 731, nxpk= 10, iat= -1, 98, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 39 GLU HA 40 SER HN 2.8 (# 734:10 Unique)
&rst
ixpk= 734, nxpk= 10, iat= 564, 577, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 40 SER HB3 40 SER HN 4.5 (# 735:10 Unique)
&rst
ixpk= 735, nxpk= 10, iat= 582, 577, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:736 40 SER HN 4.5 (# 736:10 Single)
&rst
ixpk= 736, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 569, 570, 569, 570,
&end
#
# 39 GLU HB+ 40 SER HN 3.5 (# 737:10 Unique)
&rst
ixpk= 737, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 566, 567,
&end
#
# 39 GLU HB- 40 SER HN 4.5 (# 738:10 Unique)
&rst
ixpk= 738, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 566, 567,
&end
#
# 6 LEU MDX 40 SER HN 4.5 (# 739:10 Unique)
&rst
ixpk= 739, nxpk= 10, iat= -1, 577, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 40 SER HA 40 SER HN 3.5 (# 740:10 Unique)
&rst
ixpk= 740, nxpk= 10, iat= 579, 577, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 67 GLN HA 67 GLN HN 3.5 (# 741:10 Unique)
&rst
ixpk= 741, nxpk= 10, iat=1021,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:742 67 GLN HN 4.5 (# 742:10 Single)
&rst
ixpk= 742, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1004,1005,1007,1008,
&end
#
# 0 AMB 10-2:743 67 GLN HN 3.5 (# 743:10 Single)
&rst
ixpk= 743, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 965, 982,
&end
#
# 68 GLY HN 67 GLN HN 2.8 (# 744:10 Unique)
&rst
ixpk= 744, nxpk= 10, iat=1036,1019, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 66 LYS HN 67 GLN HN 3.5 (# 745:10 Unique)
&rst
ixpk= 745, nxpk= 10, iat= 997,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:747 67 GLN HN 3.5 (# 747:10 Single)
&rst
ixpk= 747, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 999,1038,1039,
&end
#
# 67 GLN HG+ 67 GLN HN 2.8 (# 748:10 Unique)
&rst
ixpk= 748, nxpk= 10, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1026,1027,
&end
#
# 67 GLN HB2 67 GLN HN 3.5 (# 749:10 Unique)
&rst
ixpk= 749, nxpk= 10, iat=1023,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 60 VAL HN 61 SER HN 3.5 (# 751:10 Unique)
&rst
ixpk= 751, nxpk= 10, iat= 917, 933, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:753 61 SER HN 3.5 (# 753:10 Single)
&rst
ixpk= 753, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 864, 919,
&end
#
# 61 SER HB+ 61 SER HN 3.5 (# 754:10 Unique)
&rst
ixpk= 754, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 937, 938,
&end
#
# 61 SER HB- 61 SER HN 3.5 (# 755:10 Unique)
&rst
ixpk= 755, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 937, 938,
&end
#
# 60 VAL HB 61 SER HN 3.5 (# 756:10 Unique)
&rst
ixpk= 756, nxpk= 10, iat= 921, 933, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 60 VAL MGY 61 SER HN 3.5 (# 757:10 Unique)
&rst
ixpk= 757, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 25 ILE QD1 61 SER HN 4.5 (# 758:10 Unique)
&rst
ixpk= 758, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 378, 379, 380,
&end
#
# 62 GLY HN 61 SER HN 3.5 (# 759:10 Unique)
&rst
ixpk= 759, nxpk= 10, iat= 944, 933, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:760 61 SER HN 2.8 (# 760:10 Single)
&rst
ixpk= 760, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 935, 885,
&end
#
# 0 AMB 10-2:761 61 SER HN 3.5 (# 761:10 Single)
&rst
ixpk= 761, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 923, 924, 925, 927, 928, 929, 371, 372, 373,
&end
#
# 105 SER HB3 106 THR HN 4.5 (# 764:10 Unique)
&rst
ixpk= 764, nxpk= 10, iat=1574,1580, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 107 GLU HN 106 THR HN 3.5 (# 766:10 Unique)
&rst
ixpk= 766, nxpk= 10, iat=1594,1580, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:767 106 THR HN 3.5 (# 767:10 Single)
&rst
ixpk= 767, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1584,1525,
&end
#
# 0 AMB 10-2:768 106 THR HN 3.5 (# 768:10 Single)
&rst
ixpk= 768, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1=1542,1821,1822,1821,1822,
&end
#
# 105 SER HN 106 THR HN 3.5 (# 769:10 Unique)
&rst
ixpk= 769, nxpk= 10, iat=1569,1580, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 106 THR HA 106 THR HN 3.5 (# 770:10 Unique)
&rst
ixpk= 770, nxpk= 10, iat=1582,1580, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 106 THR MG2 106 THR HN 3.5 (# 771:10 Unique)
&rst
ixpk= 771, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1586,1587,1588,
&end
#
# 0 AMB 10-2:772 106 THR HN 4.5 (# 772:10 Single)
&rst
ixpk= 772, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1793,1794,1795,1797,1798,1799,1544,1545,1546,
&end
#
# 91 TYR HE 93 TYR HN 7.0 (# 773:10 Unique)
&rst
ixpk= 773, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1377,1382,
&end
#
# 92 GLY HA- 93 TYR HN 3.5 (# 774:10 Unique)
&rst
ixpk= 774, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1390,1391,
&end
#
# 0 AMB 10-2:777 93 TYR HN 4.5 (# 777:10 Single)
&rst
ixpk= 777, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1138,1139,1879,1880,
&end
#
# 0 AMB 10-2:778 93 TYR HN 2.8 (# 778:10 Single)
&rst
ixpk= 778, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1=1390,1391,1886,
&end
#
# 0 AMB 10-2:779 93 TYR HN 3.5 (# 779:10 Single)
&rst
ixpk= 779, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1138,1139,1879,1880,
&end
#
# 106 THR HN 105 SER HN 3.5 (# 780:10 Unique)
&rst
ixpk= 780, nxpk= 10, iat=1580,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 104 ILE HN 105 SER HN 2.8 (# 781:10 Unique)
&rst
ixpk= 781, nxpk= 10, iat=1550,1569, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 102 HIS HA 105 SER HN 3.5 (# 783:10 Unique)
&rst
ixpk= 783, nxpk= 10, iat=1525,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HA 105 SER HN 3.5 (# 784:10 Unique)
&rst
ixpk= 784, nxpk= 10, iat=1571,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 105 SER HB3 105 SER HN 3.5 (# 785:10 Unique)
&rst
ixpk= 785, nxpk= 10, iat=1574,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 104 ILE HB 105 SER HN 2.8 (# 786:10 Unique)
&rst
ixpk= 786, nxpk= 10, iat=1554,1569, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 44 VAL MGY 105 SER HN 5.5 (# 787:10 Unique)
&rst
ixpk= 787, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 105 SER HB2 105 SER HN 3.5 (# 789:10 Unique)
&rst
ixpk= 789, nxpk= 10, iat=1573,1569, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 22 TYR HB+ 23 VAL HN 3.5 (# 790:10 Unique)
&rst
ixpk= 790, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 313, 314,
&end
#
# 0 AMB 10-2:791 23 VAL HN 7.0 (# 791:10 Single)
&rst
ixpk= 791, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1= 691,1536,
&end
#
# 45 ARG HN 23 VAL HN 3.5 (# 793:10 Unique)
&rst
ixpk= 793, nxpk= 10, iat= 660, 330, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 22 TYR HA 23 VAL HN 2.8 (# 794:10 Unique)
&rst
ixpk= 794, nxpk= 10, iat= 311, 330, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 0 AMB 10-2:795 23 VAL HN 3.5 (# 795:10 Single)
&rst
ixpk= 795, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 332, 686, 687,
&end
#
# 22 TYR HB- 23 VAL HN 4.5 (# 796:10 Unique)
&rst
ixpk= 796, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 313, 314,
&end
#
# 0 AMB 10-2:797 23 VAL HN 2.8 (# 797:10 Single)
&rst
ixpk= 797, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 89 HIS HE1 120 TRP HN 5.5 (# 799:10 Unique)
&rst
ixpk= 799, nxpk= 10, iat=1344,1817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HD1 120 TRP HN 3.5 (# 800:10 Unique)
&rst
ixpk= 800, nxpk= 10, iat=1825,1817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 120 TRP HA 120 TRP HN 3.5 (# 801:10 Unique)
&rst
ixpk= 801, nxpk= 10, iat=1819,1817, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 119 THR HA 120 TRP HN 2.8 (# 802:10 Unique)
&rst
ixpk= 802, nxpk= 10, iat=1805,1817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 119 THR HB 120 TRP HN 2.8 (# 804:10 Unique)
&rst
ixpk= 804, nxpk= 10, iat=1807,1817, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 120 TRP HB+ 120 TRP HN 4.5 (# 805:10 Unique)
&rst
ixpk= 805, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1821,1822,
&end
#
# 0 AMB 10-2:806 120 TRP HN 3.5 (# 806:10 Single)
&rst
ixpk= 806, nxpk= 10, iat= -1,1817, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1=1586,1587,1588,1809,1810,1811,
&end
#
# 43 ILE HG1- 43 ILE HN 3.5 (# 807:10 Unique)
&rst
ixpk= 807, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 635, 636,
&end
#
# 25 ILE HN 43 ILE HN 3.5 (# 809:10 Unique)
&rst
ixpk= 809, nxpk= 10, iat= 365, 625, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 42 GLU HA 43 ILE HN 2.8 (# 810:10 Unique)
&rst
ixpk= 810, nxpk= 10, iat= 612, 625, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 26 ARG HA 43 ILE HN 4.5 (# 811:10 Unique)
&rst
ixpk= 811, nxpk= 10, iat= 386, 625, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:812 43 ILE HN 3.5 (# 812:10 Single)
&rst
ixpk= 812, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 614, 615, 629,
&end
#
# 0 AMB 10-2:813 43 ILE HN 3.5 (# 813:10 Single)
&rst
ixpk= 813, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 614, 615, 369,
&end
#
# 43 ILE HG1+ 43 ILE HN 3.5 (# 814:10 Unique)
&rst
ixpk= 814, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 635, 636,
&end
#
# 0 AMB 10-2:815 43 ILE HN 2.8 (# 815:10 Single)
&rst
ixpk= 815, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
igr1= 355, 356, 357, 359, 360, 361, 631, 632, 633,
&end
#
# 43 ILE QD1 43 ILE HN 4.5 (# 816:10 Unique)
&rst
ixpk= 816, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 638, 639, 640,
&end
#
# 82 GLN HG+ 82 GLN HE2- 4.5 (# 820:10 Unique)
&rst
ixpk= 820, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1221,1222,
igr2=1226,1227,
&end
#
# 96 ALA MB 97 TYR HN 4.5 (# 827:10 Unique)
&rst
ixpk= 827, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1448,1449,1450,
&end
#
# 122 ASN HB+ 122 ASN HD2- 4.5 (# 843:10 Unique)
&rst
ixpk= 843, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1855,1856,
igr2=1860,1861,
&end
#
# 122 ASN HB- 122 ASN HD2- 3.5 (# 844:10 Unique)
&rst
ixpk= 844, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1855,1856,
igr2=1860,1861,
&end
#
# 122 ASN HB+ 122 ASN HD2+ 4.5 (# 845:10 Unique)
&rst
ixpk= 845, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1855,1856,
igr2=1860,1861,
&end
#
# 122 ASN HB- 122 ASN HD2+ 3.5 (# 849:10 Unique)
&rst
ixpk= 849, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1855,1856,
igr2=1860,1861,
&end
#
# 84 GLN HG+ 84 GLN HE2+ 5.5 (# 858:10 Unique)
&rst
ixpk= 858, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1249,1250,
igr2=1254,1255,
&end
#
# 94 SER HB- 94 SER HN 4.5 (# 861:10 Unique)
&rst
ixpk= 861, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1420,1421,
&end
#
# 14 ILE QG2 46 GLY HN 3.5 (# 864:10 Unique)
&rst
ixpk= 864, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 196, 197, 198,
&end
#
# 0 AMB 10-2:865 46 GLY HN 2.8 (# 865:10 Single)
&rst
ixpk= 865, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 662, 192,
&end
#
# 0 AMB 10-2:866 46 GLY HN 4.5 (# 866:10 Single)
&rst
ixpk= 866, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 686, 687, 670, 671,
&end
#
# 0 AMB 10-2:868 94 SER HN 3.5 (# 868:10 Single)
&rst
ixpk= 868, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1129,1395,
&end
#
# 93 TYR HA 94 SER HN 3.5 (# 870:10 Unique)
&rst
ixpk= 870, nxpk= 10, iat=1397,1416, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 93 TYR HB- 94 SER HN 4.5 (# 871:10 Unique)
&rst
ixpk= 871, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1399,1400,
&end
#
# 0 AMB 10-2:872 94 SER HN 3.5 (# 872:10 Single)
&rst
ixpk= 872, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1420,1421,1399,1400,
&end
#
# 61 SER HN 62 GLY HN 3.5 (# 876:10 Unique)
&rst
ixpk= 876, nxpk= 10, iat= 933, 944, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 63 ASP HN 62 GLY HN 3.5 (# 877:10 Unique)
&rst
ixpk= 877, nxpk= 10, iat= 951, 944, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:879 62 GLY HN 3.5 (# 879:10 Single)
&rst
ixpk= 879, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 935, 897, 885,
&end
#
# 62 GLY HA+ 62 GLY HN 2.8 (# 880:10 Unique)
&rst
ixpk= 880, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 946, 947,
&end
#
# 62 GLY HA- 62 GLY HN 2.8 (# 881:10 Unique)
&rst
ixpk= 881, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1= 946, 947,
&end
#
# 61 SER HB- 62 GLY HN 5.5 (# 882:10 Unique)
&rst
ixpk= 882, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 937, 938,
&end
#
# 67 GLN HG+ 67 GLN HE2- 4.5 (# 884:10 Unique)
&rst
ixpk= 884, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1026,1027,
igr2=1031,1032,
&end
#
# 67 GLN HG+ 67 GLN HE2+ 5.5 (# 888:10 Unique)
&rst
ixpk= 888, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1026,1027,
igr2=1031,1032,
&end
#
# 98 GLY HA+ 98 GLY HN 3.5 (# 892:10 Unique)
&rst
ixpk= 892, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1477,1478,
&end
#
# 98 GLY HA- 98 GLY HN 3.5 (# 894:10 Unique)
&rst
ixpk= 894, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1477,1478,
&end
#
# 77 GLY HA+ 78 ARG HN 2.8 (# 896:10 Unique)
&rst
ixpk= 896, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1138,1139,
&end
#
# 77 GLY HA- 78 ARG HN 3.5 (# 897:10 Unique)
&rst
ixpk= 897, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1138,1139,
&end
#
# 47 TYR HD 49 TRP HE1 4.5 (# 898:10 Unique)
&rst
ixpk= 898, nxpk= 10, iat= -1, 744, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 699, 708,
&end
#
# 49 TRP HZ2 49 TRP HE1 3.5 (# 899:10 Unique)
&rst
ixpk= 899, nxpk= 10, iat= 747, 744, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 49 TRP HD1 49 TRP HE1 2.8 (# 901:10 Unique)
&rst
ixpk= 901, nxpk= 10, iat= 742, 744, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 123 ASP HB+ 124 GLY HN 2.8 (# 904:10 Unique)
&rst
ixpk= 904, nxpk= 10, iat= -1,1877, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1869,1870,
&end
#
# 123 ASP HA 124 GLY HN 3.5 (# 905:10 Unique)
&rst
ixpk= 905, nxpk= 10, iat=1867,1877, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 124 GLY HA+ 124 GLY HN 3.5 (# 907:10 Unique)
&rst
ixpk= 907, nxpk= 10, iat= -1,1877, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1879,1880,
&end
#
# 124 GLY HA- 124 GLY HN 2.8 (# 908:10 Unique)
&rst
ixpk= 908, nxpk= 10, iat= -1,1877, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1879,1880,
&end
#
# 92 GLY HA- 92 GLY HN 3.5 (# 912:10 Unique)
&rst
ixpk= 912, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1390,1391,
&end
#
# 0 AMB 10-2:913 92 GLY HN 3.5 (# 913:10 Single)
&rst
ixpk= 913, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1390,1391,1886,
&end
#
# 91 TYR HB- 92 GLY HN 3.5 (# 914:10 Unique)
&rst
ixpk= 914, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1371,1372,
&end
#
# 67 GLN HN 68 GLY HN 2.8 (# 918:10 Unique)
&rst
ixpk= 918, nxpk= 10, iat=1019,1036, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 65 GLN HA 68 GLY HN 3.5 (# 919:10 Unique)
&rst
ixpk= 919, nxpk= 10, iat= 982,1036, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 68 GLY HA- 68 GLY HN 2.8 (# 920:10 Unique)
&rst
ixpk= 920, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1038,1039,
&end
#
# 0 AMB 10-2:921 68 GLY HN 3.5 (# 921:10 Single)
&rst
ixpk= 921, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1024,1047,1026,1027,
&end
#
# 67 GLN HA 68 GLY HN 3.5 (# 922:10 Unique)
&rst
ixpk= 922, nxpk= 10, iat=1021,1036, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 68 GLY HA+ 68 GLY HN 2.8 (# 923:10 Unique)
&rst
ixpk= 923, nxpk= 10, iat= -1,1036, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr1=1038,1039,
&end
#
# 76 GLY HA+ 77 GLY HN 3.5 (# 924:10 Unique)
&rst
ixpk= 924, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1131,1132,
&end
#
# 77 GLY HA- 77 GLY HN 4.5 (# 925:10 Unique)
&rst
ixpk= 925, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1138,1139,
&end
#
# 76 GLY HA- 77 GLY HN 3.5 (# 926:10 Unique)
&rst
ixpk= 926, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1131,1132,
&end
#
# 74 LEU HN 75 GLY HN 3.5 (# 928:10 Unique)
&rst
ixpk= 928, nxpk= 10, iat=1103,1122, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:930 75 GLY HN 3.5 (# 930:10 Single)
&rst
ixpk= 930, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1105, 332,
&end
#
# 0 AMB 10-2:931 75 GLY HN 3.5 (# 931:10 Single)
&rst
ixpk= 931, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1124,1125,1094,
&end
#
# 75 GLY HA- 75 GLY HN 3.5 (# 932:10 Unique)
&rst
ixpk= 932, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1124,1125,
&end
#
# 0 AMB 10-2:933 75 GLY HN 4.5 (# 933:10 Single)
&rst
ixpk= 933, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1500,1501,1502, 355, 356, 357, 359, 360, 361,
&end
#
# 78 ARG HB+ 78 ARG HN 4.5 (# 936:10 Unique)
&rst
ixpk= 936, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1147,1148,
&end
#
# 0 AMB 10-2:937 78 ARG HN 4.5 (# 937:10 Single)
&rst
ixpk= 937, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 319, 324,1533,
&end
#
# 101 GLN HN 102 HIS HN 5.5 (# 938:10 Unique)
&rst
ixpk= 938, nxpk= 10, iat=1506,1523, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 52 TYR HB- 54 ALA HN 4.5 (# 939:10 Unique)
&rst
ixpk= 939, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 787, 788,
&end
#
# 52 TYR HA 54 ALA HN 5.5 (# 940:10 Unique)
&rst
ixpk= 940, nxpk= 10, iat= 785, 821, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 55 ASP HA 54 ALA HN 5.5 (# 941:10 Unique)
&rst
ixpk= 941, nxpk= 10, iat= 833, 821, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 97 TYR HE 54 ALA HN 5.5 (# 942:10 Unique)
&rst
ixpk= 942, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1464,1469,
&end
#
# 0 AMB 10-2:943 54 ALA HN 7.0 (# 943:10 Single)
&rst
ixpk= 943, nxpk= 10, iat= -1, 821, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1=1462,1471, 793, 798,
&end
#
# 53 HIS HN 54 ALA HN 4.5 (# 945:10 Unique)
&rst
ixpk= 945, nxpk= 10, iat= 804, 821, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:946 58 ASP HN 4.5 (# 946:10 Single)
&rst
ixpk= 946, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 7.64, r4= 8.14,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342, 923, 924, 925, 927, 928, 929, 849, 850,
851, 762, 763, 764,
&end
#
# 59 LYS HB+ 58 ASP HN 5.5 (# 947:10 Unique)
&rst
ixpk= 947, nxpk= 10, iat= -1, 883, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 899, 900,
&end
#
# 72 GLU HB+ 26 ARG HN 5.5 (# 948:10 Unique)
&rst
ixpk= 948, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1081,1082,
&end
#
# 26 ARG HB3 27 VAL HN 4.5 (# 949:10 Unique)
&rst
ixpk= 949, nxpk= 10, iat= 389, 408, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:950 27 VAL HN 5.5 (# 950:10 Single)
&rst
ixpk= 950, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 595, 596, 635, 636,
&end
#
# 0 AMB 10-2:951 27 VAL HN 2.8 (# 951:10 Single)
&rst
ixpk= 951, nxpk= 10, iat= -1, 408, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
igr1= 391, 392, 414, 415, 416, 418, 419, 420,
&end
#
# 43 ILE HN 27 VAL HN 5.5 (# 952:10 Unique)
&rst
ixpk= 952, nxpk= 10, iat= 625, 408, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:953 26 ARG HN 5.5 (# 953:10 Single)
&rst
ixpk= 953, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 391, 392, 635, 636,
&end
#
# 0 AMB 10-2:954 26 ARG HN 5.5 (# 954:10 Single)
&rst
ixpk= 954, nxpk= 10, iat= -1, 384, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 635, 636,1096,1097,
&end
#
# 73 CYS HA 73 CYS HN 5.5 (# 955:10 Unique)
&rst
ixpk= 955, nxpk= 10, iat=1094,1092, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:956 119 THR HN 5.5 (# 956:10 Single)
&rst
ixpk= 956, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1357,1358,1359,1361,1362,1363,1321,1322,1323,
&end
#
# 0 AMB 10-2:957 0 AMB 10-1:957 5.5 (# 957:10 Double)
&rst
ixpk= 957, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 478,1807,
igr2= 500,1803,
&end
#
# 90 VAL MGY 119 THR HN 5.5 (# 958:10 Unique)
&rst
ixpk= 958, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 10-2:959 119 THR HN 5.5 (# 959:10 Single)
&rst
ixpk= 959, nxpk= 10, iat= -1,1803, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1357,1358,1359,1361,1362,1363,1321,1322,1323,
&end
#
# 118 VAL HN 119 THR HN 5.5 (# 960:10 Unique)
&rst
ixpk= 960, nxpk= 10, iat=1787,1803, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 43 ILE QD1 25 ILE HN 5.5 (# 961:10 Unique)
&rst
ixpk= 961, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 638, 639, 640,
&end
#
# 0 AMB 10-2:962 25 ILE HN 5.5 (# 962:10 Single)
&rst
ixpk= 962, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 614, 615, 629,
&end
#
# 0 AMB 10-2:963 25 ILE HN 4.5 (# 963:10 Single)
&rst
ixpk= 963, nxpk= 10, iat= -1, 365, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 650, 651, 652, 654, 655, 656,1112,1113,1114,1116,
1117,1118,
&end
#
# 44 VAL MGX 23 VAL HN 4.5 (# 964:10 Unique)
&rst
ixpk= 964, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 0 AMB 10-2:965 23 VAL HN 5.5 (# 965:10 Single)
&rst
ixpk= 965, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 334, 847,
&end
#
# 46 GLY HA- 23 VAL HN 5.5 (# 966:10 Unique)
&rst
ixpk= 966, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 686, 687,
&end
#
# 22 TYR HD 23 VAL HN 4.5 (# 967:10 Unique)
&rst
ixpk= 967, nxpk= 10, iat= -1, 330, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 317, 326,
&end
#
# 0 AMB 10-2:968 74 LEU HN 5.5 (# 968:10 Single)
&rst
ixpk= 968, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1096,1097,1081,1082,
&end
#
# 25 ILE HG1- 74 LEU HN 5.5 (# 970:10 Unique)
&rst
ixpk= 970, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 375, 376,
&end
#
# 73 CYS HB- 74 LEU HN 5.5 (# 971:10 Unique)
&rst
ixpk= 971, nxpk= 10, iat= -1,1103, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1096,1097,
&end
#
# 55 ASP HB3 51 GLU HN 5.5 (# 972:10 Unique)
&rst
ixpk= 972, nxpk= 10, iat= 836, 768, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 90 VAL MGY 80 SER HN 5.5 (# 976:10 Unique)
&rst
ixpk= 976, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 10-2:977 80 SER HN 5.5 (# 977:10 Single)
&rst
ixpk= 977, nxpk= 10, iat= -1,1186, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1377,1382,1210,
&end
#
# 52 TYR HB- 53 HIS HN 5.5 (# 978:10 Unique)
&rst
ixpk= 978, nxpk= 10, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 787, 788,
&end
#
# 54 ALA HN 53 HIS HN 5.5 (# 979:10 Unique)
&rst
ixpk= 979, nxpk= 10, iat= 821, 804, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:980 53 HIS HN 5.5 (# 980:10 Single)
&rst
ixpk= 980, nxpk= 10, iat= -1, 804, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 787, 788,1434,1435,
&end
#
# 0 AMB 10-2:981 72 GLU HN 5.5 (# 981:10 Single)
&rst
ixpk= 981, nxpk= 10, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1112,1113,1114,1116,1117,1118, 378, 379, 380,
&end
#
# 26 ARG HB2 72 GLU HN 4.5 (# 982:10 Unique)
&rst
ixpk= 982, nxpk= 10, iat= 388,1077, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 27 VAL HA 72 GLU HN 4.5 (# 983:10 Unique)
&rst
ixpk= 983, nxpk= 10, iat= 410,1077, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 91 TYR HB- 121 ALA HN 4.5 (# 984:10 Unique)
&rst
ixpk= 984, nxpk= 10, iat= -1,1841, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1371,1372,
&end
#
# 91 TYR HA 121 ALA HN 4.5 (# 985:10 Unique)
&rst
ixpk= 985, nxpk= 10, iat=1369,1841, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 27 VAL HB 28 HIS HN 5.5 (# 987:10 Unique)
&rst
ixpk= 987, nxpk= 10, iat= 412, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 70 ASP HB- 28 HIS HN 5.5 (# 988:10 Unique)
&rst
ixpk= 988, nxpk= 10, iat= -1, 424, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1058,1059,
&end
#
# 0 AMB 10-2:989 110 LYS HN 5.5 (# 989:10 Single)
&rst
ixpk= 989, nxpk= 10, iat= -1,1650, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1637,1638,1639, 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 10-2:990 61 SER HN 5.5 (# 990:10 Single)
&rst
ixpk= 990, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 899, 900, 984,
&end
#
# 0 AMB 10-2:991 61 SER HN 5.5 (# 991:10 Single)
&rst
ixpk= 991, nxpk= 10, iat= -1, 933, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 870, 879, 895,
&end
#
# 50 ALA MB 21 LYS HN 5.5 (# 992:10 Unique)
&rst
ixpk= 992, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 762, 763, 764,
&end
#
# 21 LYS HA 21 LYS HN 4.5 (# 993:10 Unique)
&rst
ixpk= 993, nxpk= 10, iat= 289, 287, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 51 GLU HA 21 LYS HN 7.0 (# 994:10 Unique)
&rst
ixpk= 994, nxpk= 10, iat= 770, 287, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 0 AMB 10-2:995 118 VAL HN 4.5 (# 995:10 Single)
&rst
ixpk= 995, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1809,1810,1811,1586,1587,1588,
&end
#
# 0 AMB 10-2:996 118 VAL HN 5.5 (# 996:10 Single)
&rst
ixpk= 996, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1660,1661,1657,1658,
&end
#
# 0 AMB 10-2:997 118 VAL HN 3.5 (# 997:10 Single)
&rst
ixpk= 997, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1=1793,1794,1795,1797,1798,1799,1793,1794,1795,1797,
1798,1799,
&end
#
# 90 VAL HB 91 TYR HN 5.5 (# 999:10 Unique)
&rst
ixpk= 999, nxpk= 10, iat=1355,1367, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 91 TYR HB- 91 TYR HN 5.5 (# 1000:10 Unique)
&rst
ixpk= 1000, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1371,1372,
&end
#
# 91 TYR HB+ 91 TYR HN 5.5 (# 1001:10 Unique)
&rst
ixpk= 1001, nxpk= 10, iat= -1,1367, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1371,1372,
&end
#
# 91 TYR HA 91 TYR HN 4.5 (# 1002:10 Unique)
&rst
ixpk= 1002, nxpk= 10, iat=1369,1367, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 5 ASP HN 6 LEU HN 5.5 (# 1003:10 Unique)
&rst
ixpk= 1003, nxpk= 10, iat= 57, 69, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1004 64 MET HN 5.5 (# 1004:10 Single)
&rst
ixpk= 1004, nxpk= 10, iat= -1, 963, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 919, 946, 947,
&end
#
# 20 PHE HN 79 ILE HN 4.5 (# 1005:10 Unique)
&rst
ixpk= 1005, nxpk= 10, iat= 267,1167, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 22 TYR HN 79 ILE HN 5.5 (# 1006:10 Unique)
&rst
ixpk= 1006, nxpk= 10, iat= 309,1167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 79 ILE HA 79 ILE HN 5.5 (# 1007:10 Unique)
&rst
ixpk= 1007, nxpk= 10, iat=1169,1167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 21 LYS HA 79 ILE HN 5.5 (# 1008:10 Unique)
&rst
ixpk= 1008, nxpk= 10, iat= 289,1167, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 79 ILE HG1- 79 ILE HN 5.5 (# 1009:10 Unique)
&rst
ixpk= 1009, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1177,1178,
&end
#
# 78 ARG HB+ 79 ILE HN 4.5 (# 1010:10 Unique)
&rst
ixpk= 1010, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1147,1148,
&end
#
# 0 AMB 10-2:1011 79 ILE HN 3.5 (# 1011:10 Single)
&rst
ixpk= 1011, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1147,1148,1177,1178,
&end
#
# 78 ARG HB- 79 ILE HN 4.5 (# 1012:10 Unique)
&rst
ixpk= 1012, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1147,1148,
&end
#
# 79 ILE QD1 79 ILE HN 5.5 (# 1013:10 Unique)
&rst
ixpk= 1013, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1180,1181,1182,
&end
#
# 38 ALA MB 29 SER HN 5.5 (# 1014:10 Unique)
&rst
ixpk= 1014, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 556, 557, 558,
&end
#
# 0 AMB 10-2:1019 29 SER HN 4.5 (# 1019:10 Single)
&rst
ixpk= 1019, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 452,1054,
&end
#
# 0 AMB 10-2:1020 45 ARG HN 5.5 (# 1020:10 Single)
&rst
ixpk= 1020, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 648, 629,
&end
#
# 0 AMB 10-2:1021 45 ARG HN 5.5 (# 1021:10 Single)
&rst
ixpk= 1021, nxpk= 10, iat= -1, 660, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 635, 636, 923, 924, 925, 927, 928, 929,
&end
#
# 23 VAL HN 45 ARG HN 3.5 (# 1022:10 Unique)
&rst
ixpk= 1022, nxpk= 10, iat= 330, 660, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:1023 41 LYS HN 3.5 (# 1023:10 Single)
&rst
ixpk= 1023, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 592, 593, 412,
&end
#
# 6 LEU MDY 41 LYS HN 4.5 (# 1024:10 Unique)
&rst
ixpk= 1024, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 78, 79, 80, 82, 83, 84,
&end
#
# 6 LEU HB3 41 LYS HN 5.5 (# 1025:10 Unique)
&rst
ixpk= 1025, nxpk= 10, iat= 74, 588, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 90 VAL MGX 106 THR HN 5.5 (# 1026:10 Unique)
&rst
ixpk= 1026, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 0 AMB 10-2:1027 106 THR HN 5.5 (# 1027:10 Single)
&rst
ixpk= 1027, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1=1355,1554,1613,1660,1661,
&end
#
# 0 AMB 10-2:1028 106 THR HN 5.5 (# 1028:10 Single)
&rst
ixpk= 1028, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1571,1552,
&end
#
# 104 ILE HN 106 THR HN 5.5 (# 1029:10 Unique)
&rst
ixpk= 1029, nxpk= 10, iat=1550,1580, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 65 GLN HB3 65 GLN HN 3.5 (# 1030:10 Unique)
&rst
ixpk= 1030, nxpk= 10, iat= 985, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 10-2:1031 65 GLN HN 5.5 (# 1031:10 Single)
&rst
ixpk= 1031, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 935, 999,
&end
#
# 62 GLY HA- 65 GLN HN 5.5 (# 1032:10 Unique)
&rst
ixpk= 1032, nxpk= 10, iat= -1, 980, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 946, 947,
&end
#
# 71 CYS HB3 71 CYS HN 4.5 (# 1033:10 Unique)
&rst
ixpk= 1033, nxpk= 10, iat=1071,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:1034 71 CYS HN 5.5 (# 1034:10 Single)
&rst
ixpk= 1034, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 414, 415, 416, 418, 419, 420, 371, 372, 373,
&end
#
# 0 AMB 10-2:1035 71 CYS HN 5.5 (# 1035:10 Single)
&rst
ixpk= 1035, nxpk= 10, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1084,1085, 967,
&end
#
# 108 LYS HA 109 ILE HN 5.5 (# 1043:10 Unique)
&rst
ixpk= 1043, nxpk= 10, iat=1611,1631, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 106 THR MG2 90 VAL HN 5.5 (# 1048:10 Unique)
&rst
ixpk= 1048, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1586,1587,1588,
&end
#
# 89 HIS HB- 90 VAL HN 4.5 (# 1049:10 Unique)
&rst
ixpk= 1049, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1338,1339,
&end
#
# 0 AMB 10-2:1050 90 VAL HN 4.5 (# 1050:10 Single)
&rst
ixpk= 1050, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1338,1339,1528,
&end
#
# 90 VAL HA 90 VAL HN 5.5 (# 1051:10 Unique)
&rst
ixpk= 1051, nxpk= 10, iat=1353,1351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1052 90 VAL HN 4.5 (# 1052:10 Single)
&rst
ixpk= 1052, nxpk= 10, iat= -1,1351, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1841,1186,
&end
#
# 119 THR HN 90 VAL HN 5.5 (# 1053:10 Unique)
&rst
ixpk= 1053, nxpk= 10, iat=1803,1351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 13 ASP HN 0 AMB 10-1:1054 5.5 (# 1054:10 Single)
&rst
ixpk= 1054, nxpk= 10, iat= 178, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 190, 162,
&end
#
# 44 VAL HN 12 VAL HN 5.5 (# 1055:10 Unique)
&rst
ixpk= 1055, nxpk= 10, iat= 644, 162, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 2 ALA MB 2 ALA HN 5.5 (# 1057:10 Unique)
&rst
ixpk= 1057, nxpk= 10, iat= -1, 21, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 25, 26, 27,
&end
#
# 29 SER HB- 30 ALA HN 5.5 (# 1058:10 Unique)
&rst
ixpk= 1058, nxpk= 10, iat= -1, 452, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 445, 446,
&end
#
# 27 VAL MGY 70 ASP HN 5.5 (# 1061:10 Unique)
&rst
ixpk= 1061, nxpk= 10, iat= -1,1054, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 28 HIS HB3 70 ASP HN 5.5 (# 1062:10 Unique)
&rst
ixpk= 1062, nxpk= 10, iat= 429,1054, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 56 ILE QD1 22 TYR HN 4.5 (# 1063:10 Unique)
&rst
ixpk= 1063, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 856, 857, 858,
&end
#
# 0 AMB 10-2:1064 22 TYR HN 5.5 (# 1064:10 Single)
&rst
ixpk= 1064, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 0 AMB 10-2:1065 22 TYR HN 5.5 (# 1065:10 Single)
&rst
ixpk= 1065, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11,
igr1=1171,1357,1358,1359,1361,1362,1363,
&end
#
# 90 VAL MGY 22 TYR HN 5.5 (# 1067:10 Unique)
&rst
ixpk= 1067, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 21 LYS HB2 22 TYR HN 4.5 (# 1068:10 Unique)
&rst
ixpk= 1068, nxpk= 10, iat= 291, 309, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 22 TYR HB- 22 TYR HN 4.5 (# 1069:10 Unique)
&rst
ixpk= 1069, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 313, 314,
&end
#
# 22 TYR HB+ 22 TYR HN 5.5 (# 1070:10 Unique)
&rst
ixpk= 1070, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 313, 314,
&end
#
# 0 AMB 10-2:1071 22 TYR HN 5.5 (# 1071:10 Single)
&rst
ixpk= 1071, nxpk= 10, iat= -1, 309, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 275, 283, 691,
&end
#
# 79 ILE HN 22 TYR HN 5.5 (# 1072:10 Unique)
&rst
ixpk= 1072, nxpk= 10, iat=1167, 309, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 23 VAL HN 22 TYR HN 5.5 (# 1073:10 Unique)
&rst
ixpk= 1073, nxpk= 10, iat= 330, 309, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 31 PRO HB+ 32 ARG HN 5.5 (# 1075:10 Unique)
&rst
ixpk= 1075, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 469, 470,
&end
#
# 0 AMB 10-2:1076 32 ARG HN 5.5 (# 1076:10 Single)
&rst
ixpk= 1076, nxpk= 10, iat= -1, 476, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 456, 457, 458, 522, 523, 524,
&end
#
# 40 SER HB2 40 SER HN 4.5 (# 1080:10 Unique)
&rst
ixpk= 1080, nxpk= 10, iat= 581, 577, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 24 LEU MDX 103 ALA HN 5.5 (# 1081:10 Unique)
&rst
ixpk= 1081, nxpk= 10, iat= -1,1540, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 355, 356, 357, 359, 360, 361,
&end
#
# 19 VAL MG2 20 PHE HN 4.5 (# 1082:10 Unique)
&rst
ixpk= 1082, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 261, 262, 263,
&end
#
# 78 ARG HG+ 20 PHE HN 5.5 (# 1083:10 Unique)
&rst
ixpk= 1083, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1150,1151,
&end
#
# 102 HIS HB2 103 ALA HN 5.5 (# 1084:10 Unique)
&rst
ixpk= 1084, nxpk= 10, iat=1527,1540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 105 SER HN 103 ALA HN 5.5 (# 1085:10 Unique)
&rst
ixpk= 1085, nxpk= 10, iat=1569,1540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1086 42 GLU HN 4.5 (# 1086:10 Single)
&rst
ixpk= 1086, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 6.71, r4= 7.21,
igr1= 391, 392, 355, 356, 357, 359, 360, 361, 130, 131,
132,
&end
#
# 108 LYS HE+ 42 GLU HN 5.5 (# 1087:10 Unique)
&rst
ixpk= 1087, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1622,1623,
&end
#
# 41 LYS HG+ 42 GLU HN 5.5 (# 1088:10 Unique)
&rst
ixpk= 1088, nxpk= 10, iat= -1, 610, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 595, 596,
&end
#
# 93 TYR HA 93 TYR HN 5.5 (# 1089:10 Unique)
&rst
ixpk= 1089, nxpk= 10, iat=1397,1395, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 93 TYR HD 93 TYR HN 5.5 (# 1090:10 Unique)
&rst
ixpk= 1090, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1403,1412,
&end
#
# 0 AMB 10-2:1091 57 TYR HN 5.5 (# 1091:10 Single)
&rst
ixpk= 1091, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 825, 826, 827, 665, 902, 903,
&end
#
# 56 ILE HG1+ 57 TYR HN 5.5 (# 1092:10 Unique)
&rst
ixpk= 1092, nxpk= 10, iat= -1, 862, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 853, 854,
&end
#
# 97 TYR HB- 97 TYR HN 4.5 (# 1096:10 Unique)
&rst
ixpk= 1096, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1458,1459,
&end
#
# 97 TYR HB+ 97 TYR HN 5.5 (# 1097:10 Unique)
&rst
ixpk= 1097, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1458,1459,
&end
#
# 97 TYR HA 97 TYR HN 4.5 (# 1099:10 Unique)
&rst
ixpk= 1099, nxpk= 10, iat=1456,1454, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 94 SER HB+ 98 GLY HN 5.5 (# 1102:10 Unique)
&rst
ixpk= 1102, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1420,1421,
&end
#
# 94 SER HB- 98 GLY HN 7.0 (# 1103:10 Unique)
&rst
ixpk= 1103, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1420,1421,
&end
#
# 97 TYR HB- 98 GLY HN 5.5 (# 1104:10 Unique)
&rst
ixpk= 1104, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1458,1459,
&end
#
# 97 TYR HA 98 GLY HN 5.5 (# 1105:10 Unique)
&rst
ixpk= 1105, nxpk= 10, iat=1456,1475, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 122 ASN HB- 123 ASP HN 5.5 (# 1106:10 Unique)
&rst
ixpk= 1106, nxpk= 10, iat= -1,1865, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1855,1856,
&end
#
# 0 AMB 10-2:1108 63 ASP HN 7.0 (# 1108:10 Single)
&rst
ixpk= 1108, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr1= 905, 906, 968,
&end
#
# 60 VAL MGX 63 ASP HN 5.5 (# 1109:10 Unique)
&rst
ixpk= 1109, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 10-2:1110 63 ASP HN 4.5 (# 1110:10 Single)
&rst
ixpk= 1110, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 897, 935,
&end
#
# 0 AMB 10-2:1111 63 ASP HN 4.5 (# 1111:10 Single)
&rst
ixpk= 1111, nxpk= 10, iat= -1, 951, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 980, 917,
&end
#
# 0 AMB 10-2:1112 113 TYR HN 4.5 (# 1112:10 Single)
&rst
ixpk= 1112, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1689,1690, 168, 169, 170, 172, 173, 174,
&end
#
# 0 AMB 10-2:1114 113 TYR HN 5.5 (# 1114:10 Single)
&rst
ixpk= 1114, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1=1676,1677,1678,1657,1658,
&end
#
# 110 LYS HA 113 TYR HN 4.5 (# 1117:10 Unique)
&rst
ixpk= 1117, nxpk= 10, iat=1652,1704, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 111 ALA HN 113 TYR HN 5.5 (# 1119:10 Unique)
&rst
ixpk= 1119, nxpk= 10, iat=1672,1704, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 25 ILE HN 24 LEU HN 4.5 (# 1120:10 Unique)
&rst
ixpk= 1120, nxpk= 10, iat= 365, 346, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 76 GLY HA- 24 LEU HN 4.5 (# 1121:10 Unique)
&rst
ixpk= 1121, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1131,1132,
&end
#
# 91 TYR HD 125 TYR HN 5.5 (# 1124:10 Unique)
&rst
ixpk= 1124, nxpk= 10, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1375,1384,
&end
#
# 0 AMB 10-2:1131 69 CYS HN 5.5 (# 1131:10 Single)
&rst
ixpk= 1131, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1023, 466, 467,
&end
#
# 67 GLN HN 69 CYS HN 5.5 (# 1132:10 Unique)
&rst
ixpk= 1132, nxpk= 10, iat=1019,1043, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 61 SER HB+ 62 GLY HN 5.5 (# 1133:10 Unique)
&rst
ixpk= 1133, nxpk= 10, iat= -1, 944, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 937, 938,
&end
#
# 26 ARG HD+ 26 ARG HE 4.5 (# 1134:10 Unique)
&rst
ixpk= 1134, nxpk= 10, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 394, 395,
&end
#
# 26 ARG HG+ 26 ARG HE 5.5 (# 1135:10 Unique)
&rst
ixpk= 1135, nxpk= 10, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 74 LEU MDX 26 ARG HE 5.5 (# 1136:10 Unique)
&rst
ixpk= 1136, nxpk= 10, iat= -1, 397, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 44 VAL HN 13 ASP HN 5.5 (# 1137:10 Unique)
&rst
ixpk= 1137, nxpk= 10, iat= 644, 178, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 ARG HD+ 13 ASP HN 5.5 (# 1138:10 Unique)
&rst
ixpk= 1138, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 670, 671,
&end
#
# 45 ARG HD- 13 ASP HN 5.5 (# 1140:10 Unique)
&rst
ixpk= 1140, nxpk= 10, iat= -1, 178, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 670, 671,
&end
#
# 12 VAL HB 13 ASP HN 5.5 (# 1141:10 Unique)
&rst
ixpk= 1141, nxpk= 10, iat= 166, 178, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 103 ALA MB 101 GLN HE2- 5.5 (# 1142:10 Unique)
&rst
ixpk= 1142, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1544,1545,1546,
igr2=1518,1519,
&end
#
# 0 AMB 10-2:1143 101 GLN HE2- 5.5 (# 1143:10 Single)
&rst
ixpk= 1143, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1=1563,1564,1565,1112,1113,1114,1116,1117,1118,
igr2=1518,1519,
&end
#
# 7 ALA HN 9 ILE HN 5.5 (# 1145:10 Unique)
&rst
ixpk= 1145, nxpk= 10, iat= 88, 117, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 8 LEU MDX 9 ILE HN 5.5 (# 1146:10 Unique)
&rst
ixpk= 1146, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 107, 108, 109, 111, 112, 113,
&end
#
# 7 ALA HA 8 LEU HN 4.5 (# 1147:10 Unique)
&rst
ixpk= 1147, nxpk= 10, iat= 90, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 93 TYR HA 100 ALA HN 5.5 (# 1148:10 Unique)
&rst
ixpk= 1148, nxpk= 10, iat=1397,1496, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1149 100 ALA HN 5.5 (# 1149:10 Single)
&rst
ixpk= 1149, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1124,1125,1390,1391,
&end
#
# 0 AMB 10-2:1150 100 ALA HN 5.5 (# 1150:10 Single)
&rst
ixpk= 1150, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1124,1125,1131,1132,
&end
#
# 99 PRO HB+ 100 ALA HN 5.5 (# 1151:10 Unique)
&rst
ixpk= 1151, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1489,1490,
&end
#
# 99 PRO HB- 100 ALA HN 5.5 (# 1152:10 Unique)
&rst
ixpk= 1152, nxpk= 10, iat= -1,1496, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1489,1490,
&end
#
# 0 AMB 10-2:1154 0 AMB 10-1:1154 3.5 (# 1154:10 Double)
&rst
ixpk= 1154, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 856, 857, 858, 168, 169, 170, 172, 173, 174,
igr2= 843,1609,
&end
#
# 55 ASP HB2 56 ILE HN 5.5 (# 1155:10 Unique)
&rst
ixpk= 1155, nxpk= 10, iat= 835, 843, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 107 GLU HA 108 LYS HN 4.5 (# 1156:10 Unique)
&rst
ixpk= 1156, nxpk= 10, iat=1596,1609, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:1157 108 LYS HN 4.5 (# 1157:10 Single)
&rst
ixpk= 1157, nxpk= 10, iat= -1,1609, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
igr1=1556,1557,1558, 168, 169, 170, 172, 173, 174,
&end
#
# 104 ILE QG2 107 GLU HN 5.5 (# 1158:10 Unique)
&rst
ixpk= 1158, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1556,1557,1558,
&end
#
# 0 AMB 10-2:1159 107 GLU HN 5.5 (# 1159:10 Single)
&rst
ixpk= 1159, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1=1544,1545,1546,1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 10-2:1160 107 GLU HN 5.5 (# 1160:10 Single)
&rst
ixpk= 1160, nxpk= 10, iat= -1,1594, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1=1660,1661,1613,1654,1655,
&end
#
# 45 ARG HB3 46 GLY HN 5.5 (# 1161:10 Unique)
&rst
ixpk= 1161, nxpk= 10, iat= 665, 684, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1162 46 GLY HN 4.5 (# 1162:10 Single)
&rst
ixpk= 1162, nxpk= 10, iat= -1, 684, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57,
igr1= 849, 850, 851, 650, 651, 652, 654, 655, 656, 336,
337, 338, 340, 341, 342,
&end
#
# 0 AMB 10-2:1163 112 LYS HN 5.5 (# 1163:10 Single)
&rst
ixpk= 1163, nxpk= 10, iat= -1,1682, r1= 1.30, r2= 1.80, r3= 8.90, r4= 9.40,
igr1= 168, 169, 170, 172, 173, 174,1793,1794,1795,1797,
1798,1799,1793,1794,1795,1797,1798,1799,
&end
#
# 109 ILE HA 112 LYS HN 5.5 (# 1164:10 Unique)
&rst
ixpk= 1164, nxpk= 10, iat=1633,1682, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1165 105 SER HN 4.5 (# 1165:10 Single)
&rst
ixpk= 1165, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1560,1561,1619,1620,
&end
#
# 104 ILE HG1+ 105 SER HN 4.5 (# 1166:10 Unique)
&rst
ixpk= 1166, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1560,1561,
&end
#
# 24 LEU MDY 105 SER HN 4.5 (# 1167:10 Unique)
&rst
ixpk= 1167, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 355, 356, 357, 359, 360, 361,
&end
#
# 0 AMB 10-2:1168 105 SER HN 3.5 (# 1168:10 Single)
&rst
ixpk= 1168, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 355, 356, 357, 359, 360, 361,1556,1557,1558,
&end
#
# 90 VAL MGX 105 SER HN 4.5 (# 1169:10 Unique)
&rst
ixpk= 1169, nxpk= 10, iat= -1,1569, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 60 VAL MGY 59 LYS HN 5.5 (# 1170:10 Unique)
&rst
ixpk= 1170, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 923, 924, 925, 927, 928, 929,
&end
#
# 0 AMB 10-2:1171 59 LYS HN 5.5 (# 1171:10 Single)
&rst
ixpk= 1171, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 923, 924, 925, 927, 928, 929, 849, 850, 851,
&end
#
# 0 AMB 10-2:1172 59 LYS HN 5.5 (# 1172:10 Single)
&rst
ixpk= 1172, nxpk= 10, iat= -1, 895, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 905, 906, 853, 854,
&end
#
# 56 ILE HA 59 LYS HN 4.5 (# 1173:10 Unique)
&rst
ixpk= 1173, nxpk= 10, iat= 845, 895, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 101 GLN HB- 102 HIS HN 4.5 (# 1174:10 Unique)
&rst
ixpk= 1174, nxpk= 10, iat= -1,1523, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1510,1511,
&end
#
# 0 AMB 10-2:1175 111 ALA HN 4.5 (# 1175:10 Single)
&rst
ixpk= 1175, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1=1692,1693,1660,1661,1614,1635,1616,1617,
&end
#
# 0 AMB 10-2:1176 111 ALA HN 5.5 (# 1176:10 Single)
&rst
ixpk= 1176, nxpk= 10, iat= -1,1672, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1692,1693,1616,1617,
&end
#
# 110 LYS HA 111 ALA HN 4.5 (# 1177:10 Unique)
&rst
ixpk= 1177, nxpk= 10, iat=1652,1672, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 64 MET ME 67 GLN HE2+ 5.5 (# 1179:10 Unique)
&rst
ixpk= 1179, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 974, 975, 976,
igr2=1031,1032,
&end
#
# 9 ILE QG2 67 GLN HE2+ 5.5 (# 1181:10 Unique)
&rst
ixpk= 1181, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 123, 124, 125,
igr2=1031,1032,
&end
#
# 0 AMB 10-2:1183 0 AMB 10-1:1183 4.5 (# 1183:10 Double)
&rst
ixpk= 1183, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.18, r4= 8.68,
igr1=1563,1564,1565,1112,1113,1114,1116,1117,1118,
igr2=1518,1519,1518,1519,
&end
#
# 103 ALA MB 101 GLN HE2+ 5.5 (# 1184:10 Unique)
&rst
ixpk= 1184, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1544,1545,1546,
igr2=1518,1519,
&end
#
# 0 AMB 10-2:1185 47 TYR HN 4.5 (# 1185:10 Single)
&rst
ixpk= 1185, nxpk= 10, iat= -1, 691, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 853, 854, 292,
&end
#
# 50 ALA MB 50 ALA HN 2.8 (# 1186:10 Unique)
&rst
ixpk= 1186, nxpk= 10, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
igr1= 762, 763, 764,
&end
#
# 49 TRP HE3 50 ALA HN 5.5 (# 1187:10 Unique)
&rst
ixpk= 1187, nxpk= 10, iat= 753, 758, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 51 GLU HN 50 ALA HN 5.5 (# 1188:10 Unique)
&rst
ixpk= 1188, nxpk= 10, iat= 768, 758, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 99 PRO HA 94 SER HN 4.5 (# 1190:10 Unique)
&rst
ixpk= 1190, nxpk= 10, iat=1492,1416, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 78 ARG HG+ 78 ARG HN 5.5 (# 1193:10 Unique)
&rst
ixpk= 1193, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1150,1151,
&end
#
# 0 AMB 10-2:1194 78 ARG HN 5.5 (# 1194:10 Single)
&rst
ixpk= 1194, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1353, 289,
&end
#
# 92 GLY HA+ 78 ARG HN 5.5 (# 1195:10 Unique)
&rst
ixpk= 1195, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1390,1391,
&end
#
# 100 ALA MB 76 GLY HN 4.5 (# 1196:10 Unique)
&rst
ixpk= 1196, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1500,1501,1502,
&end
#
# 97 TYR HB- 76 GLY HN 5.5 (# 1198:10 Unique)
&rst
ixpk= 1198, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1458,1459,
&end
#
# 94 SER HB- 76 GLY HN 5.5 (# 1201:10 Unique)
&rst
ixpk= 1201, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1420,1421,
&end
#
# 100 ALA HA 76 GLY HN 4.5 (# 1202:10 Unique)
&rst
ixpk= 1202, nxpk= 10, iat=1498,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 99 PRO HA 76 GLY HN 5.5 (# 1204:10 Unique)
&rst
ixpk= 1204, nxpk= 10, iat=1492,1129, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 91 TYR HA 92 GLY HN 3.5 (# 1206:10 Unique)
&rst
ixpk= 1206, nxpk= 10, iat=1369,1388, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 67 GLN HB2 68 GLY HN 4.5 (# 1207:10 Unique)
&rst
ixpk= 1207, nxpk= 10, iat=1023,1036, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:1208 77 GLY HN 4.5 (# 1208:10 Single)
&rst
ixpk= 1208, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 77 GLY HA+ 77 GLY HN 4.5 (# 1209:10 Unique)
&rst
ixpk= 1209, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1138,1139,
&end
#
# 23 VAL HA 77 GLY HN 4.5 (# 1210:10 Unique)
&rst
ixpk= 1210, nxpk= 10, iat= 332,1136, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 22 TYR HN 77 GLY HN 5.5 (# 1211:10 Unique)
&rst
ixpk= 1211, nxpk= 10, iat= 309,1136, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1212 77 GLY HN 5.5 (# 1212:10 Single)
&rst
ixpk= 1212, nxpk= 10, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1129,1395,
&end
#
# 74 LEU HB2 75 GLY HN 4.5 (# 1213:10 Unique)
&rst
ixpk= 1213, nxpk= 10, iat=1107,1122, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:1214 75 GLY HN 5.5 (# 1214:10 Single)
&rst
ixpk= 1214, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,
&end
#
# 74 LEU HB3 75 GLY HN 5.5 (# 1215:10 Unique)
&rst
ixpk= 1215, nxpk= 10, iat=1108,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 74 LEU HG 75 GLY HN 5.5 (# 1216:10 Unique)
&rst
ixpk= 1216, nxpk= 10, iat=1110,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 24 LEU HB+ 75 GLY HN 5.5 (# 1217:10 Unique)
&rst
ixpk= 1217, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 350, 351,
&end
#
# 74 LEU MDY 75 GLY HN 5.5 (# 1218:10 Unique)
&rst
ixpk= 1218, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1112,1113,1114,1116,1117,1118,
&end
#
# 97 TYR HB- 75 GLY HN 5.5 (# 1219:10 Unique)
&rst
ixpk= 1219, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1458,1459,
&end
#
# 73 CYS HB+ 75 GLY HN 5.5 (# 1220:10 Unique)
&rst
ixpk= 1220, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1096,1097,
&end
#
# 97 TYR HB+ 75 GLY HN 5.5 (# 1221:10 Unique)
&rst
ixpk= 1221, nxpk= 10, iat= -1,1122, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1458,1459,
&end
#
# 76 GLY HN 75 GLY HN 5.5 (# 1223:10 Unique)
&rst
ixpk= 1223, nxpk= 10, iat=1129,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 24 LEU HN 75 GLY HN 5.5 (# 1224:10 Unique)
&rst
ixpk= 1224, nxpk= 10, iat= 346,1122, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 13 ASP HB3 0 AMB 10-1:1225 4.5 (# 1225:10 Single)
&rst
ixpk= 1225, nxpk= 10, iat= 183, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 190, 162,
&end
#
# 55 ASP HB2 52 TYR HN 5.5 (# 1226:10 Unique)
&rst
ixpk= 1226, nxpk= 10, iat= 835, 783, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 69 CYS HB3 28 HIS HN 5.5 (# 1228:10 Unique)
&rst
ixpk= 1228, nxpk= 10, iat=1048, 424, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 ARG HD+ 45 ARG HE 5.5 (# 1232:10 Unique)
&rst
ixpk= 1232, nxpk= 10, iat= -1, 673, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 670, 671,
&end
#
# 48 LYS HA 48 LYS HN 4.5 (# 1234:10 Unique)
&rst
ixpk= 1234, nxpk= 10, iat= 714, 712, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 14 ILE HB 48 LYS HN 7.0 (# 1235:10 Unique)
&rst
ixpk= 1235, nxpk= 10, iat= 194, 712, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 27 VAL MGY 69 CYS HN 5.5 (# 1251:10 Unique)
&rst
ixpk= 1251, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 10-2:1252 69 CYS HN 5.5 (# 1252:10 Single)
&rst
ixpk= 1252, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 987, 988, 970, 971,
&end
#
# 0 AMB 10-2:1253 69 CYS HN 5.5 (# 1253:10 Single)
&rst
ixpk= 1253, nxpk= 10, iat= -1,1043, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1054, 452,
&end
#
# 4 ALA HN 5 ASP HN 5.5 (# 1255:10 Unique)
&rst
ixpk= 1255, nxpk= 10, iat= 47, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 117 GLU HB+ 118 VAL HN 5.5 (# 1257:10 Unique)
&rst
ixpk= 1257, nxpk= 10, iat= -1,1787, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1776,1777,
&end
#
# 24 LEU HA 45 ARG HN 7.0 (# 1258:10 Unique)
&rst
ixpk= 1258, nxpk= 10, iat= 348, 660, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 0 AMB 10-2:1260 24 LEU HN 4.5 (# 1260:10 Single)
&rst
ixpk= 1260, nxpk= 10, iat= -1, 346, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1107, 353,
&end
#
# 7 ALA MB 9 ILE HN 5.5 (# 1261:10 Unique)
&rst
ixpk= 1261, nxpk= 10, iat= -1, 117, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 92, 93, 94,
&end
#
# 0 AMB 10-2:1264 37 ALA HN 4.5 (# 1264:10 Single)
&rst
ixpk= 1264, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 535, 536, 469, 470,
&end
#
# 36 PRO HG+ 37 ALA HN 5.5 (# 1265:10 Unique)
&rst
ixpk= 1265, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 532, 533,
&end
#
# 106 THR HA 107 GLU HN 5.5 (# 1267:10 Unique)
&rst
ixpk= 1267, nxpk= 10, iat=1582,1594, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 19 VAL HB 20 PHE HN 4.5 (# 1268:10 Unique)
&rst
ixpk= 1268, nxpk= 10, iat= 255, 267, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:1269 20 PHE HN 5.5 (# 1269:10 Single)
&rst
ixpk= 1269, nxpk= 10, iat= -1, 267, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1=1147,1148,1173,1174,1175,
&end
#
# 120 TRP HD1 121 ALA HN 7.0 (# 1270:10 Unique)
&rst
ixpk= 1270, nxpk= 10, iat=1825,1841, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 0 AMB 10-2:1273 7 ALA HN 4.5 (# 1273:10 Single)
&rst
ixpk= 1273, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 76, 102, 103,
&end
#
# 0 AMB 10-2:1274 7 ALA HN 5.5 (# 1274:10 Single)
&rst
ixpk= 1274, nxpk= 10, iat= -1, 88, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 105, 598, 599,
&end
#
# 106 THR HN 104 ILE HN 5.5 (# 1275:10 Unique)
&rst
ixpk= 1275, nxpk= 10, iat=1580,1550, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1276 104 ILE HN 5.5 (# 1276:10 Single)
&rst
ixpk= 1276, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1598,1599,1513,1514,
&end
#
# 101 GLN HB- 104 ILE HN 5.5 (# 1277:10 Unique)
&rst
ixpk= 1277, nxpk= 10, iat= -1,1550, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1510,1511,
&end
#
# 0 AMB 10-2:1278 60 VAL HN 5.5 (# 1278:10 Single)
&rst
ixpk= 1278, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 667, 668, 905, 906, 853, 854, 375, 376,
&end
#
# 45 ARG HG+ 60 VAL HN 5.5 (# 1279:10 Unique)
&rst
ixpk= 1279, nxpk= 10, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 667, 668,
&end
#
# 112 LYS HD+ 12 VAL HN 5.5 (# 1282:10 Unique)
&rst
ixpk= 1282, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1692,1693,
&end
#
# 105 SER HA 108 LYS HN 5.5 (# 1283:10 Unique)
&rst
ixpk= 1283, nxpk= 10, iat=1571,1609, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1284 0 AMB 10-1:1284 4.5 (# 1284:10 Double)
&rst
ixpk= 1284, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 845,1596,
igr2= 843,1609,
&end
#
# 40 SER HB2 29 SER HN 7.0 (# 1285:10 Unique)
&rst
ixpk= 1285, nxpk= 10, iat= 581, 441, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 27 VAL MGY 29 SER HN 5.5 (# 1286:10 Unique)
&rst
ixpk= 1286, nxpk= 10, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 414, 415, 416, 418, 419, 420,
&end
#
# 0 AMB 10-2:1288 0 AMB 10-1:1288 4.5 (# 1288:10 Double)
&rst
ixpk= 1288, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 853, 854, 968,
igr2= 831,1019,
&end
#
# 0 AMB 10-2:1289 106 THR HN 5.5 (# 1289:10 Single)
&rst
ixpk= 1289, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1793,1794,1795,1797,1798,1799, 355, 356, 357, 359,
360, 361,
&end
#
# 44 VAL MGX 106 THR HN 5.5 (# 1290:10 Unique)
&rst
ixpk= 1290, nxpk= 10, iat= -1,1580, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 650, 651, 652, 654, 655, 656,
&end
#
# 90 VAL HN 120 TRP HN 5.5 (# 1292:10 Unique)
&rst
ixpk= 1292, nxpk= 10, iat=1351,1817, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 44 VAL HN 43 ILE HN 5.5 (# 1295:10 Unique)
&rst
ixpk= 1295, nxpk= 10, iat= 644, 625, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 43 ILE HA 43 ILE HN 3.5 (# 1297:10 Unique)
&rst
ixpk= 1297, nxpk= 10, iat= 627, 625, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 24 LEU HA 43 ILE HN 5.5 (# 1298:10 Unique)
&rst
ixpk= 1298, nxpk= 10, iat= 348, 625, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 42 GLU HG+ 43 ILE HN 5.5 (# 1299:10 Unique)
&rst
ixpk= 1299, nxpk= 10, iat= -1, 625, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 617, 618,
&end
#
# 90 VAL MGY 79 ILE HN 5.5 (# 1302:10 Unique)
&rst
ixpk= 1302, nxpk= 10, iat= -1,1167, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 94 SER HB+ 97 TYR HN 5.5 (# 1303:10 Unique)
&rst
ixpk= 1303, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1420,1421,
&end
#
# 99 PRO HD- 98 GLY HN 7.0 (# 1304:10 Unique)
&rst
ixpk= 1304, nxpk= 10, iat= -1,1475, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1483,1484,
&end
#
# 118 VAL MGY 113 TYR HN 7.0 (# 1307:10 Unique)
&rst
ixpk= 1307, nxpk= 10, iat= -1,1704, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1=1793,1794,1795,1797,1798,1799,
&end
#
# 0 AMB 10-2:1310 37 ALA HN 7.0 (# 1310:10 Single)
&rst
ixpk= 1310, nxpk= 10, iat= -1, 542, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 535, 536, 469, 470, 569, 570,
&end
#
# 91 TYR HD 92 GLY HN 4.5 (# 1317:10 Unique)
&rst
ixpk= 1317, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1375,1384,
&end
#
# 91 TYR HB+ 92 GLY HN 3.5 (# 1319:10 Unique)
&rst
ixpk= 1319, nxpk= 10, iat= -1,1388, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1=1371,1372,
&end
#
# 100 ALA HN 76 GLY HN 4.5 (# 1320:10 Unique)
&rst
ixpk= 1320, nxpk= 10, iat=1496,1129, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 10-2:1321 76 GLY HN 3.5 (# 1321:10 Single)
&rst
ixpk= 1321, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1131,1132,1420,1421,
&end
#
# 75 GLY HA+ 76 GLY HN 4.5 (# 1322:10 Unique)
&rst
ixpk= 1322, nxpk= 10, iat= -1,1129, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1124,1125,
&end
#
# 118 VAL HB 109 ILE HN 5.5 (# 1323:10 Unique)
&rst
ixpk= 1323, nxpk= 10, iat=1791,1631, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 105 SER HN 103 ALA HN 5.5 (# 1324:10 Unique)
&rst
ixpk= 1324, nxpk= 10, iat=1569,1540, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 93 TYR HA 93 TYR HN 5.5 (# 1325:10 Unique)
&rst
ixpk= 1325, nxpk= 10, iat=1397,1395, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 97 TYR HD 97 TYR HN 5.5 (# 1326:10 Unique)
&rst
ixpk= 1326, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1462,1471,
&end
#
# 0 AMB 10-2:1330 21 LYS HN 4.5 (# 1330:10 Single)
&rst
ixpk= 1330, nxpk= 10, iat= -1, 287, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 856, 857, 858, 257, 258, 259,
&end
#
# 0 AMB 10-2:1331 0 AMB 10-1:1331 3.5 (# 1331:10 Double)
&rst
ixpk= 1331, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 853, 854,1616,1617,
igr2= 843,1609,
&end
#
# 26 ARG HG+ 41 LYS HN 5.5 (# 1334:10 Unique)
&rst
ixpk= 1334, nxpk= 10, iat= -1, 588, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 391, 392,
&end
#
# 64 MET HB2 61 SER HN 7.0 (# 1335:10 Unique)
&rst
ixpk= 1335, nxpk= 10, iat= 967, 933, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 78 ARG HB- 78 ARG HN 5.5 (# 1338:10 Unique)
&rst
ixpk= 1338, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1147,1148,
&end
#
# 0 AMB 10-2:1339 78 ARG HN 4.5 (# 1339:10 Single)
&rst
ixpk= 1339, nxpk= 10, iat= -1,1143, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1377,1382,1536,
&end
#
# 91 TYR HN 78 ARG HN 4.5 (# 1340:10 Unique)
&rst
ixpk= 1340, nxpk= 10, iat=1367,1143, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 12 VAL HA 45 ARG HE 5.5 (# 1341:10 Unique)
&rst
ixpk= 1341, nxpk= 10, iat= 164, 673, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 93 TYR HD 93 TYR HN 5.5 (# 1342:10 Unique)
&rst
ixpk= 1342, nxpk= 10, iat= -1,1395, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1403,1412,
&end
#
# 93 TYR HD 94 SER HN 5.5 (# 1344:10 Unique)
&rst
ixpk= 1344, nxpk= 10, iat= -1,1416, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1403,1412,
&end
#
# 52 TYR HD 55 ASP HN 5.5 (# 1345:10 Unique)
&rst
ixpk= 1345, nxpk= 10, iat= -1, 831, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 791, 800,
&end
#
# 96 ALA HA 97 TYR HN 7.0 (# 1349:10 Unique)
&rst
ixpk= 1349, nxpk= 10, iat=1446,1454, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 94 SER HB- 97 TYR HN 7.0 (# 1351:10 Unique)
&rst
ixpk= 1351, nxpk= 10, iat= -1,1454, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1420,1421,
&end
#
# 6 LEU HN 5 ASP HN 5.5 (# 1353:10 Unique)
&rst
ixpk= 1353, nxpk= 10, iat= 69, 57, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 10-2:1354 120 TRP HE1 7.0 (# 1354:10 Single)
&rst
ixpk= 1354, nxpk= 10, iat= -1,1827, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1584,1525,
&end
#
# 0 AMB 10-2:1355 67 GLN HE2- 5.5 (# 1355:10 Single)
&rst
ixpk= 1355, nxpk= 10, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 123, 124, 125, 130, 131, 132,
igr2=1031,1032,
&end
#
# 120 TRP HE1 120 TRP HZ2 3.5 (# 0:25 Unique)
&rst
ixpk= 0, nxpk= 25, iat=1827,1830, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#
# 120 TRP HE1 120 TRP HD1 2.8 (# 1:25 Unique)
&rst
ixpk= 1, nxpk= 25, iat=1827,1825, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 49 TRP HE1 49 TRP HD1 2.8 (# 2:25 Unique)
&rst
ixpk= 2, nxpk= 25, iat= 744, 742, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 49 TRP HE1 49 TRP HZ2 4.5 (# 3:25 Unique)
&rst
ixpk= 3, nxpk= 25, iat= 744, 747, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 25-2:4 28 HIS HD2 3.5 (# 4:25 Single)
&rst
ixpk= 4, nxpk= 25, iat= -1, 437, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 424,1077,
&end
#
# 91 TYR HN 91 TYR HD 3.5 (# 5:25 Unique)
&rst
ixpk= 5, nxpk= 25, iat=1367, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1375,1384,
&end
#
# 52 TYR HN 52 TYR HD 4.5 (# 6:25 Unique)
&rst
ixpk= 6, nxpk= 25, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 791, 800,
&end
#
# 120 TRP HN 120 TRP HD1 4.5 (# 7:25 Unique)
&rst
ixpk= 7, nxpk= 25, iat=1817,1825, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 25-2:9 97 TYR HD 4.5 (# 9:25 Single)
&rst
ixpk= 9, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1454,1129,
igr2=1462,1471,
&end
#
# 92 GLY HN 91 TYR HD 3.5 (# 10:25 Unique)
&rst
ixpk= 10, nxpk= 25, iat=1388, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2=1375,1384,
&end
#
# 52 TYR HD 52 TYR HE 2.8 (# 15:25 Unique)
&rst
ixpk= 15, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 791, 800,
igr2= 793, 798,
&end
#
# 120 TRP HZ2 120 TRP HH2 2.8 (# 20:25 Unique)
&rst
ixpk= 20, nxpk= 25, iat=1830,1832, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, &end
#
# 49 TRP HE3 49 TRP HZ3 4.5 (# 24:25 Unique)
&rst
ixpk= 24, nxpk= 25, iat= 753, 751, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 55 ASP HN 52 TYR HD 5.5 (# 26:25 Unique)
&rst
ixpk= 26, nxpk= 25, iat= 831, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 791, 800,
&end
#
# 100 ALA HN 102 HIS HE1 4.5 (# 27:25 Unique)
&rst
ixpk= 27, nxpk= 25, iat=1496,1533, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 49 TRP HH2 49 TRP HZ2 3.5 (# 42:25 Unique)
&rst
ixpk= 42, nxpk= 25, iat= 749, 747, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 93 TYR HD 93 TYR HE 2.8 (# 43:25 Unique)
&rst
ixpk= 43, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1403,1412,
igr2=1405,1410,
&end
#
# 57 TYR HD 57 TYR HE 2.8 (# 46:25 Unique)
&rst
ixpk= 46, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 870, 879,
igr2= 872, 877,
&end
#
# 52 TYR HE 52 TYR HD 2.8 (# 47:25 Unique)
&rst
ixpk= 47, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 793, 798,
igr2= 791, 800,
&end
#
# 49 TRP HZ3 49 TRP HE3 4.5 (# 48:25 Unique)
&rst
ixpk= 48, nxpk= 25, iat= 751, 753, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 97 TYR HD 97 TYR HE 2.8 (# 56:25 Unique)
&rst
ixpk= 56, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1462,1471,
igr2=1464,1469,
&end
#
# 93 TYR HE 93 TYR HD 2.8 (# 57:25 Unique)
&rst
ixpk= 57, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1405,1410,
igr2=1403,1412,
&end
#
# 47 TYR HD 47 TYR HE 2.8 (# 67:25 Unique)
&rst
ixpk= 67, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 699, 708,
igr2= 701, 706,
&end
#
# 125 TYR HE 125 TYR HD 2.8 (# 69:25 Unique)
&rst
ixpk= 69, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1894,1899,
igr2=1892,1901,
&end
#
# 57 TYR HE 57 TYR HD 2.8 (# 72:25 Unique)
&rst
ixpk= 72, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1= 872, 877,
igr2= 870, 879,
&end
#
# 97 TYR HE 97 TYR HD 2.8 (# 74:25 Unique)
&rst
ixpk= 74, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1464,1469,
igr2=1462,1471,
&end
#
# 47 TYR HE 47 TYR HD 3.5 (# 75:25 Unique)
&rst
ixpk= 75, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 701, 706,
igr2= 699, 708,
&end
#
# 102 HIS HD2 102 HIS HE1 4.5 (# 77:25 Unique)
&rst
ixpk= 77, nxpk= 25, iat=1536,1533, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 91 TYR HE 91 TYR HD 2.8 (# 78:25 Unique)
&rst
ixpk= 78, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1377,1382,
igr2=1375,1384,
&end
#
# 125 TYR HD 125 TYR HE 2.8 (# 79:25 Unique)
&rst
ixpk= 79, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
igr1=1892,1901,
igr2=1894,1899,
&end
#
# 122 ASN HA 120 TRP HE3 3.5 (# 87:25 Unique)
&rst
ixpk= 87, nxpk= 25, iat=1853,1836, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 20 PHE HA 20 PHE HD 4.5 (# 88:25 Unique)
&rst
ixpk= 88, nxpk= 25, iat= 269, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 275, 283,
&end
#
# 97 TYR HA 97 TYR HD 2.8 (# 103:25 Unique)
&rst
ixpk= 103, nxpk= 25, iat=1456, -1, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64,
igr2=1462,1471,
&end
#
# 52 TYR HA 52 TYR HD 3.5 (# 104:25 Unique)
&rst
ixpk= 104, nxpk= 25, iat= 785, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 791, 800,
&end
#
# 119 THR HB 89 HIS HE1 5.5 (# 105:25 Unique)
&rst
ixpk= 105, nxpk= 25, iat=1807,1344, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 25-2:106 93 TYR HE 5.5 (# 106:25 Single)
&rst
ixpk= 106, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1886,1429,
igr2=1405,1410,
&end
#
# 125 TYR HA 125 TYR HD 4.5 (# 108:25 Unique)
&rst
ixpk= 108, nxpk= 25, iat=1886, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1892,1901,
&end
#
# 77 GLY HA+ 102 HIS HE1 4.5 (# 109:25 Unique)
&rst
ixpk= 109, nxpk= 25, iat= -1,1533, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1138,1139,
&end
#
# 106 THR HB 120 TRP HD1 4.5 (# 110:25 Unique)
&rst
ixpk= 110, nxpk= 25, iat=1584,1825, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 52 TYR HB- 52 TYR HD 3.5 (# 111:25 Unique)
&rst
ixpk= 111, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 787, 788,
igr2= 791, 800,
&end
#
# 77 GLY HA- 102 HIS HE1 4.5 (# 112:25 Unique)
&rst
ixpk= 112, nxpk= 25, iat= -1,1533, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1138,1139,
&end
#
# 56 ILE HA 49 TRP HH2 5.5 (# 113:25 Unique)
&rst
ixpk= 113, nxpk= 25, iat= 845, 749, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 124 GLY HA- 91 TYR HE 3.5 (# 114:25 Unique)
&rst
ixpk= 114, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1879,1880,
igr2=1377,1382,
&end
#
# 57 TYR HA 57 TYR HD 3.5 (# 115:25 Unique)
&rst
ixpk= 115, nxpk= 25, iat= 864, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 870, 879,
&end
#
# 49 TRP HB+ 49 TRP HD1 4.5 (# 116:25 Unique)
&rst
ixpk= 116, nxpk= 25, iat= -1, 742, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 738, 739,
&end
#
# 93 TYR HB+ 93 TYR HD 4.5 (# 117:25 Unique)
&rst
ixpk= 117, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1399,1400,
igr2=1403,1412,
&end
#
# 94 SER HB+ 97 TYR HD 4.5 (# 118:25 Unique)
&rst
ixpk= 118, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1420,1421,
igr2=1462,1471,
&end
#
# 49 TRP HB- 49 TRP HD1 3.5 (# 119:25 Unique)
&rst
ixpk= 119, nxpk= 25, iat= -1, 742, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 738, 739,
&end
#
# 0 AMB 25-2:120 57 TYR HD 3.5 (# 120:25 Single)
&rst
ixpk= 120, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 867, 937, 938,
igr2= 870, 879,
&end
#
# 26 ARG HD+ 28 HIS HE1 3.5 (# 121:25 Unique)
&rst
ixpk= 121, nxpk= 25, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 394, 395,
&end
#
# 91 TYR HB+ 91 TYR HD 3.5 (# 122:25 Unique)
&rst
ixpk= 122, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1371,1372,
igr2=1375,1384,
&end
#
# 0 AMB 25-2:124 120 TRP HD1 3.5 (# 124:25 Single)
&rst
ixpk= 124, nxpk= 25, iat= -1,1825, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1=1821,1822,1821,1822,1542,
&end
#
# 97 TYR HB+ 97 TYR HD 3.5 (# 125:25 Unique)
&rst
ixpk= 125, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1458,1459,
igr2=1462,1471,
&end
#
# 125 TYR HB+ 125 TYR HD 4.5 (# 127:25 Unique)
&rst
ixpk= 127, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1888,1889,
igr2=1892,1901,
&end
#
# 57 TYR HB2 57 TYR HD 3.5 (# 129:25 Unique)
&rst
ixpk= 129, nxpk= 25, iat= 866, -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr2= 870, 879,
&end
#
# 52 TYR HB+ 52 TYR HD 3.5 (# 130:25 Unique)
&rst
ixpk= 130, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 787, 788,
igr2= 791, 800,
&end
#
# 71 CYS HB3 57 TYR HE 4.5 (# 131:25 Unique)
&rst
ixpk= 131, nxpk= 25, iat=1071, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 872, 877,
&end
#
# 91 TYR HB- 91 TYR HD 3.5 (# 133:25 Unique)
&rst
ixpk= 133, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1371,1372,
igr2=1375,1384,
&end
#
# 102 HIS HB2 120 TRP HE3 4.5 (# 134:25 Unique)
&rst
ixpk= 134, nxpk= 25, iat=1527,1836, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 125 TYR HB- 125 TYR HD 4.5 (# 136:25 Unique)
&rst
ixpk= 136, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1888,1889,
igr2=1892,1901,
&end
#
# 93 TYR HB- 93 TYR HD 3.5 (# 138:25 Unique)
&rst
ixpk= 138, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1399,1400,
igr2=1403,1412,
&end
#
# 59 LYS HB+ 49 TRP HH2 3.5 (# 139:25 Unique)
&rst
ixpk= 139, nxpk= 25, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 899, 900,
&end
#
# 0 AMB 25-2:140 52 TYR HD 3.5 (# 140:25 Single)
&rst
ixpk= 140, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 772, 773, 775, 776,
igr2= 791, 800,
&end
#
# 51 GLU HB- 52 TYR HE 4.5 (# 141:25 Unique)
&rst
ixpk= 141, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 772, 773,
igr2= 793, 798,
&end
#
# 97 TYR HB- 97 TYR HD 3.5 (# 142:25 Unique)
&rst
ixpk= 142, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1458,1459,
igr2=1462,1471,
&end
#
# 0 AMB 25-2:143 52 TYR HD 3.5 (# 143:25 Single)
&rst
ixpk= 143, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 772, 773, 775, 776,
igr2= 791, 800,
&end
#
# 51 GLU HB+ 52 TYR HE 3.5 (# 144:25 Unique)
&rst
ixpk= 144, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 772, 773,
igr2= 793, 798,
&end
#
# 0 AMB 25-2:145 89 HIS HE1 3.5 (# 145:25 Single)
&rst
ixpk= 145, nxpk= 25, iat= -1,1344, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1=1845,1846,1847,1303,1304,
&end
#
# 45 ARG HB3 47 TYR HE 4.5 (# 146:25 Unique)
&rst
ixpk= 146, nxpk= 25, iat= 665, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 701, 706,
&end
#
# 54 ALA MB 97 TYR HE 4.5 (# 147:25 Unique)
&rst
ixpk= 147, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 825, 826, 827,
igr2=1464,1469,
&end
#
# 106 THR MG2 120 TRP HD1 3.5 (# 148:25 Unique)
&rst
ixpk= 148, nxpk= 25, iat= -1,1825, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1586,1587,1588,
&end
#
# 103 ALA MB 120 TRP HZ2 3.5 (# 149:25 Unique)
&rst
ixpk= 149, nxpk= 25, iat= -1,1830, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1544,1545,1546,
&end
#
# 0 AMB 25-2:150 47 TYR HE 3.5 (# 150:25 Single)
&rst
ixpk= 150, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 849, 850, 851, 923, 924, 925, 927, 928, 929,
igr2= 701, 706,
&end
#
# 24 LEU MDY 22 TYR HE 3.5 (# 151:25 Unique)
&rst
ixpk= 151, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,
igr1= 355, 356, 357, 359, 360, 361,
igr2= 319, 324,
&end
#
# 25 ILE QD1 57 TYR HD 2.8 (# 152:25 Unique)
&rst
ixpk= 152, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1= 378, 379, 380,
igr2= 870, 879,
&end
#
# 0 AMB 25-2:153 97 TYR HD 3.5 (# 153:25 Single)
&rst
ixpk= 153, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 336, 337, 338, 340, 341, 342, 336, 337, 338, 340,
341, 342,1448,1449,1450,
igr2=1462,1471,
&end
#
# 25 ILE QD1 57 TYR HE 3.5 (# 154:25 Unique)
&rst
ixpk= 154, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 378, 379, 380,
igr2= 872, 877,
&end
#
# 0 AMB 25-2:155 97 TYR HE 2.8 (# 155:25 Single)
&rst
ixpk= 155, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44,
igr1=1448,1449,1450, 336, 337, 338, 340, 341, 342, 336,
337, 338, 340, 341, 342,
igr2=1464,1469,
&end
#
# 56 ILE QD1 47 TYR HD 3.5 (# 156:25 Unique)
&rst
ixpk= 156, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 856, 857, 858,
igr2= 699, 708,
&end
#
# 100 ALA MB 102 HIS HE1 3.5 (# 157:25 Unique)
&rst
ixpk= 157, nxpk= 25, iat= -1,1533, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1=1500,1501,1502,
&end
#
# 90 VAL MGX 102 HIS HD2 2.8 (# 158:25 Unique)
&rst
ixpk= 158, nxpk= 25, iat= -1,1536, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
igr1=1357,1358,1359,1361,1362,1363,
&end
#
# 120 TRP HZ3 120 TRP HE3 4.5 (# 160:25 Unique)
&rst
ixpk= 160, nxpk= 25, iat=1834,1836, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 23 VAL HA 22 TYR HE 5.5 (# 162:25 Unique)
&rst
ixpk= 162, nxpk= 25, iat= 332, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 319, 324,
&end
#
# 28 HIS HA 28 HIS HD2 5.5 (# 164:25 Unique)
&rst
ixpk= 164, nxpk= 25, iat= 426, 437, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 51 GLU HA 52 TYR HD 5.5 (# 165:25 Unique)
&rst
ixpk= 165, nxpk= 25, iat= 770, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 791, 800,
&end
#
# 73 CYS HA 57 TYR HD 4.5 (# 166:25 Unique)
&rst
ixpk= 166, nxpk= 25, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 870, 879,
&end
#
# 0 AMB 25-2:168 93 TYR HD 5.5 (# 168:25 Single)
&rst
ixpk= 168, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1=1390,1391,1886,
igr2=1403,1412,
&end
#
# 57 TYR HB3 57 TYR HE 4.5 (# 171:25 Unique)
&rst
ixpk= 171, nxpk= 25, iat= 867, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 872, 877,
&end
#
# 71 CYS HB2 57 TYR HE 5.5 (# 172:25 Unique)
&rst
ixpk= 172, nxpk= 25, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 872, 877,
&end
#
# 0 AMB 25-2:173 57 TYR HE 4.5 (# 173:25 Single)
&rst
ixpk= 173, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 375, 376, 369,
igr2= 872, 877,
&end
#
# 73 CYS HB- 57 TYR HE 5.5 (# 174:25 Unique)
&rst
ixpk= 174, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1096,1097,
igr2= 872, 877,
&end
#
# 73 CYS HA 57 TYR HE 4.5 (# 175:25 Unique)
&rst
ixpk= 175, nxpk= 25, iat=1094, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 872, 877,
&end
#
# 57 TYR HA 57 TYR HE 5.5 (# 176:25 Unique)
&rst
ixpk= 176, nxpk= 25, iat= 864, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 872, 877,
&end
#
# 125 TYR HB- 125 TYR HE 4.5 (# 177:25 Unique)
&rst
ixpk= 177, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1888,1889,
igr2=1894,1899,
&end
#
# 125 TYR HB+ 125 TYR HE 5.5 (# 178:25 Unique)
&rst
ixpk= 178, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1888,1889,
igr2=1894,1899,
&end
#
# 102 HIS HB3 120 TRP HE3 5.5 (# 179:25 Unique)
&rst
ixpk= 179, nxpk= 25, iat=1528,1836, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 25-2:182 49 TRP HH2 4.5 (# 182:25 Single)
&rst
ixpk= 182, nxpk= 25, iat= -1, 749, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 665, 667, 668,
&end
#
# 52 TYR HB+ 52 TYR HE 5.5 (# 184:25 Unique)
&rst
ixpk= 184, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 787, 788,
igr2= 793, 798,
&end
#
# 73 CYS HB+ 57 TYR HD 4.5 (# 185:25 Unique)
&rst
ixpk= 185, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1096,1097,
igr2= 870, 879,
&end
#
# 25 ILE HG1+ 57 TYR HD 4.5 (# 186:25 Unique)
&rst
ixpk= 186, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 375, 376,
igr2= 870, 879,
&end
#
# 60 VAL MGY 47 TYR HE 4.5 (# 187:25 Unique)
&rst
ixpk= 187, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 923, 924, 925, 927, 928, 929,
igr2= 701, 706,
&end
#
# 103 ALA MB 120 TRP HD1 5.5 (# 188:25 Unique)
&rst
ixpk= 188, nxpk= 25, iat= -1,1825, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1544,1545,1546,
&end
#
# 0 AMB 25-2:189 57 TYR HE 7.0 (# 189:25 Single)
&rst
ixpk= 189, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.90, r4=10.40,
igr1=1096,1097,1081,1082,
igr2= 872, 877,
&end
#
# 73 CYS HB- 57 TYR HD 5.5 (# 190:25 Unique)
&rst
ixpk= 190, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1096,1097,
igr2= 870, 879,
&end
#
# 95 MET HG+ 97 TYR HD 7.0 (# 191:25 Unique)
&rst
ixpk= 191, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1=1434,1435,
igr2=1462,1471,
&end
#
# 120 TRP HA 89 HIS HE1 5.5 (# 192:25 Unique)
&rst
ixpk= 192, nxpk= 25, iat=1819,1344, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 89 HIS HE1 121 ALA HN 5.5 (# 193:25)
&rst
ixpk= 193, nxpk= 25, iat=1344,1841, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 49 TRP HA 49 TRP HD1 5.5 (# 194:25 Unique)
&rst
ixpk= 194, nxpk= 25, iat= 736, 742, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 94 SER HN 93 TYR HD 5.5 (# 196:25 Unique)
&rst
ixpk= 196, nxpk= 25, iat=1416, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1403,1412,
&end
#
# 52 TYR HN 52 TYR HD 4.5 (# 200:25 Unique)
&rst
ixpk= 200, nxpk= 25, iat= 783, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 791, 800,
&end
#
# 71 CYS HA 28 HIS HD2 4.5 (# 206:25 Unique)
&rst
ixpk= 206, nxpk= 25, iat=1068, 437, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 25-2:208 91 TYR HD 5.5 (# 208:25 Single)
&rst
ixpk= 208, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1369,1853,
igr2=1375,1384,
&end
#
# 0 AMB 25-2:209 47 TYR HD 5.5 (# 209:25 Single)
&rst
ixpk= 209, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 760, 736,
igr2= 699, 708,
&end
#
# 78 ARG HN 102 HIS HE1 5.5 (# 213:25 Unique)
&rst
ixpk= 213, nxpk= 25, iat=1143,1533, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 58 ASP HN 57 TYR HD 5.5 (# 214:25 Unique)
&rst
ixpk= 214, nxpk= 25, iat= 883, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 870, 879,
&end
#
# 103 ALA MB 120 TRP HH2 5.5 (# 215:25 Unique)
&rst
ixpk= 215, nxpk= 25, iat= -1,1832, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1544,1545,1546,
&end
#
# 50 ALA HA 49 TRP HE3 5.5 (# 216:25 Unique)
&rst
ixpk= 216, nxpk= 25, iat= 760, 753, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 120 TRP HE3 120 TRP HZ3 5.5 (# 217:25 Unique)
&rst
ixpk= 217, nxpk= 25, iat=1836,1834, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 122 ASN HN 120 TRP HZ3 5.5 (# 218:25 Unique)
&rst
ixpk= 218, nxpk= 25, iat=1851,1834, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 125 TYR HB+ 93 TYR HE 5.5 (# 220:25 Unique)
&rst
ixpk= 220, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1888,1889,
igr2=1405,1410,
&end
#
# 52 TYR HB- 52 TYR HE 4.5 (# 223:25 Unique)
&rst
ixpk= 223, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 787, 788,
igr2= 793, 798,
&end
#
# 76 GLY HA- 22 TYR HE 5.5 (# 224:25 Unique)
&rst
ixpk= 224, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1=1131,1132,
igr2= 319, 324,
&end
#
# 0 AMB 25-2:225 102 HIS HD2 5.5 (# 225:25 Single)
&rst
ixpk= 225, nxpk= 25, iat= -1,1536, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 319, 324,1533,
&end
#
# 0 AMB 25-2:226 97 TYR HE 7.0 (# 226:25 Single)
&rst
ixpk= 226, nxpk= 25, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1= 862,1129,
igr2=1464,1469,
&end
#
# 59 LYS HD+ 49 TRP HZ2 4.5 (# 227:25 Unique)
&rst
ixpk= 227, nxpk= 25, iat= -1, 747, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 905, 906,
&end
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