NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
489882 |
2ktf   |
cing | 1-original | 2 | AMBER | distance | NOE | ambi |
#
# 44 ILE QG2 68 HIS HE1 5.50 (# 0:65 Unique 5.22, 6.83 A)
&rst
ixpk= 0, nxpk= 65, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
igr1= 706, 707, 708,
&end
#
# 66 THR QG2 68 HIS HE1 4.50 (# 1:65 Unique 3.87, 5.02 A)
&rst
ixpk= 1, nxpk= 65, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1=1053,1054,1055,
&end
#
# 6 LYS HB+ 68 HIS HE1 5.50 (# 2:65 Unique 2.70, 4.03 A)
&rst
ixpk= 2, nxpk= 65, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 97, 98,
&end
#
# 0 AMB 65-3:3 68 HIS HE1 5.50 (# 3:65 Single Ambig)
&rst
ixpk= 3, nxpk= 65, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 103, 104, 103, 104,
&end
#
# 68 HIS HB- 68 HIS HE1 5.50 (# 6:65 Unique 4.72, 5.10 A)
&rst
ixpk= 6, nxpk= 65, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1084,1085,
&end
#
# 0 AMB 65-3:7 68 HIS HE1 5.50 (# 7:65 Single Ambig)
&rst
ixpk= 7, nxpk= 65, iat= -1,1089, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 106, 107, 106, 107,
&end
#
# 8 LEU HA 68 HIS HE1 7.00 (# 8:65 Unique 5.52, 5.68 A)
&rst
ixpk= 8, nxpk= 65, iat= 131,1089, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 68 HIS HD2 68 HIS HE1 5.50 (# 9:65 Unique 4.24, 4.24 A)
&rst
ixpk= 9, nxpk= 65, iat=1093,1089, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 65-3:10 68 HIS HD2 4.50 (# 10:65 Single Ambig)
&rst
ixpk= 10, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 706, 707, 708, 713, 714, 715,
&end
#
# 70 VAL QG- 68 HIS HD2 4.50 (# 11:65 Unique 3.90, 5.95 A)
&rst
ixpk= 11, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1=1122,1123,1124,1126,1127,1128,
&end
#
# 0 AMB 65-3:12 68 HIS HD2 5.50 (# 12:65 Single Ambig)
&rst
ixpk= 12, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
igr1= 97, 98, 710, 711, 100, 101,
&end
#
# 0 AMB 65-3:13 68 HIS HD2 5.50 (# 13:65 Single Ambig)
&rst
ixpk= 13, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 97, 98,1101,1102, 103, 104, 103, 104,
&end
#
# 8 LEU HG 68 HIS HD2 5.50 (# 14:65 Unique 2.72, 3.68 A)
&rst
ixpk= 14, nxpk= 65, iat= 136,1093, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 68 HIS HB- 68 HIS HD2 5.50 (# 15:65 Unique 2.69, 3.23 A)
&rst
ixpk= 15, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1084,1085,
&end
#
# 68 HIS HB+ 68 HIS HD2 4.50 (# 16:65 Unique 2.69, 3.23 A)
&rst
ixpk= 16, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1084,1085,
&end
#
# 68 HIS HA 68 HIS HD2 4.50 (# 17:65 Unique 3.12, 3.96 A)
&rst
ixpk= 17, nxpk= 65, iat=1082,1093, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 69 LEU HN 68 HIS HD2 5.50 (# 18:65 Unique 3.25, 4.50 A)
&rst
ixpk= 18, nxpk= 65, iat=1097,1093, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 0 AMB 65-3:19 68 HIS HD2 5.50 (# 19:65 Single Ambig)
&rst
ixpk= 19, nxpk= 65, iat= -1,1093, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 129,1080,
&end
#
# 50 LEU QD- 0 AMB 65-1:20 4.50 (# 20:65 Single Ambig)
&rst
ixpk= 20, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 804, 805, 806, 808, 809, 810,
igr2= 943, 938,
&end
#
# 23 ILE QD1 59 TYR HE1 3.50 (# 21:65 Unique 2.28, 3.13 A)
&rst
ixpk= 21, nxpk= 65, iat= -1, 938, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 367, 368, 369,
&end
#
# 0 AMB 65-3:22 59 TYR HE1 5.50 (# 22:65 Single Ambig)
&rst
ixpk= 22, nxpk= 65, iat= -1, 938, r1= 1.30, r2= 1.80, r3= 7.93, r4= 8.43,
igr1= 360, 361, 362, 895, 896, 897, 899, 900, 901,
&end
#
# 50 LEU HB- 59 TYR HE1 4.50 (# 23:65 Unique 2.52, 3.43 A)
&rst
ixpk= 23, nxpk= 65, iat= -1, 938, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 799, 800,
&end
#
# 23 ILE HG1- 59 TYR HE1 4.50 (# 24:65 Unique 2.10, 2.27 A)
&rst
ixpk= 24, nxpk= 65, iat= -1, 938, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 364, 365,
&end
#
# 0 AMB 65-3:25 59 TYR HE2 3.50 (# 25:65 Single Ambig)
&rst
ixpk= 25, nxpk= 65, iat= -1, 943, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08,
igr1= 763, 764, 763, 764, 802,
&end
#
# 0 AMB 65-3:26 59 TYR HE2 3.50 (# 26:65 Single Ambig)
&rst
ixpk= 26, nxpk= 65, iat= -1, 943, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 766, 767, 766, 767, 760, 761, 760, 761,
&end
#
# 54 ARG HB- 59 TYR HE1 3.50 (# 27:65 Unique 1.90, 2.12 A)
&rst
ixpk= 27, nxpk= 65, iat= -1, 938, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 852, 853,
&end
#
# 54 ARG HB+ 59 TYR HE1 3.50 (# 28:65 Unique 1.90, 2.12 A)
&rst
ixpk= 28, nxpk= 65, iat= -1, 938, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
igr1= 852, 853,
&end
#
# 0 AMB 65-3:29 0 AMB 65-1:29 4.50 (# 29:65 Double Ambig)
&rst
ixpk= 29, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 358, 932, 933, 932, 933,
igr2= 938, 943,
&end
#
# 54 ARG HD- 0 AMB 65-1:30 4.50 (# 30:65 Single Ambig)
&rst
ixpk= 30, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 858, 859,
igr2= 938, 943,
&end
#
# 59 TYR HB- 0 AMB 65-1:31 5.50 (# 31:65 Single Ambig)
&rst
ixpk= 31, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 932, 933,
igr2= 938, 943,
&end
#
# 50 LEU HA 0 AMB 65-1:32 4.50 (# 32:65 Single Ambig)
&rst
ixpk= 32, nxpk= 65, iat= 797, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 943, 938,
&end
#
# 0 AMB 65-3:33 0 AMB 65-1:33 4.50 (# 33:65 Double Ambig)
&rst
ixpk= 33, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 850, 930,
igr2= 938, 943,
&end
#
# 51 GLU HN 59 TYR HE1 3.50 (# 34:65 Unique 2.75, 2.89 A)
&rst
ixpk= 34, nxpk= 65, iat= 814, 938, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 55 THR HN 59 TYR HE1 5.50 (# 35:65 Unique 3.44, 3.53 A)
&rst
ixpk= 35, nxpk= 65, iat= 872, 938, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 50 LEU QD- 0 AMB 65-1:36 4.50 (# 36:65 Single Ambig)
&rst
ixpk= 36, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 804, 805, 806, 808, 809, 810,
igr2= 936, 945,
&end
#
# 0 AMB 65-3:37 0 AMB 65-1:37 3.50 (# 37:65 Double Ambig)
&rst
ixpk= 37, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 367, 368, 369, 804, 805, 806, 808, 809, 810, 804,
805, 806, 808, 809, 810,
igr2= 936, 945,
&end
#
# 0 AMB 65-3:38 0 AMB 65-1:38 5.50 (# 38:65 Double Ambig)
&rst
ixpk= 38, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 973, 974, 973, 974,
igr2= 936, 945,
&end
#
# 23 ILE HG1- 59 TYR HD1 7.00 (# 39:65 Unique 3.81, 4.00 A)
&rst
ixpk= 39, nxpk= 65, iat= -1, 936, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1= 364, 365,
&end
#
# 0 AMB 65-3:40 59 TYR HD2 5.50 (# 40:65 Single Ambig)
&rst
ixpk= 40, nxpk= 65, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 7.19, r4= 7.69,
igr1= 763, 764, 763, 764, 802,
&end
#
# 0 AMB 65-3:41 59 TYR HD2 4.50 (# 41:65 Single Ambig)
&rst
ixpk= 41, nxpk= 65, iat= -1, 945, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 766, 767, 766, 767,
&end
#
# 54 ARG HB- 59 TYR HD1 5.50 (# 42:65 Unique 3.67, 3.98 A)
&rst
ixpk= 42, nxpk= 65, iat= -1, 936, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 852, 853,
&end
#
# 54 ARG HB+ 59 TYR HD1 5.50 (# 43:65 Unique 3.67, 3.98 A)
&rst
ixpk= 43, nxpk= 65, iat= -1, 936, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 852, 853,
&end
#
# 0 AMB 65-3:44 0 AMB 65-1:44 3.50 (# 44:65 Double Ambig)
&rst
ixpk= 44, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 932, 933, 932, 933,
igr2= 936, 945,
&end
#
# 0 AMB 65-3:45 0 AMB 65-1:45 5.50 (# 45:65 Double Ambig)
&rst
ixpk= 45, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 920, 921, 858, 859,
igr2= 936, 945,
&end
#
# 59 TYR HB- 0 AMB 65-1:46 3.50 (# 46:65 Single Ambig)
&rst
ixpk= 46, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 932, 933,
igr2= 936, 945,
&end
#
# 0 AMB 65-3:47 0 AMB 65-1:47 4.50 (# 47:65 Double Ambig)
&rst
ixpk= 47, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 888, 797,
igr2= 936, 945,
&end
#
# 59 TYR HA 59 TYR HD2 3.50 (# 48:65 Unique 2.65, 2.71 A)
&rst
ixpk= 48, nxpk= 65, iat= 930, 945, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 0 AMB 65-3:49 0 AMB 65-1:49 3.50 (# 49:65 Double Ambig)
&rst
ixpk= 49, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 943, 938,
igr2= 945, 936,
&end
#
# 0 AMB 65-3:50 0 AMB 65-1:50 5.50 (# 50:65 Double Ambig)
&rst
ixpk= 50, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 886, 949,
igr2= 936, 945,
&end
#
# 23 ILE HN 59 TYR HD1 5.50 (# 51:65 Unique 5.19, 5.30 A)
&rst
ixpk= 51, nxpk= 65, iat= 354, 936, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 66 THR QG2 4 PHE HD1 5.50 (# 53:65 Unique 3.85, 4.71 A)
&rst
ixpk= 53, nxpk= 65, iat= -1, 65, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1=1053,1054,1055,
&end
#
# 12 THR QG2 0 AMB 65-1:54 4.50 (# 54:65 Single Ambig)
&rst
ixpk= 54, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 197, 198, 199,
igr2= 73, 65,
&end
#
# 0 AMB 65-3:55 0 AMB 65-1:55 5.50 (# 55:65 Double Ambig)
&rst
ixpk= 55, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 28, 29,1028,1029,1028,1029,
igr2= 73, 65,
&end
#
# 0 AMB 65-3:56 0 AMB 65-1:56 5.50 (# 56:65 Double Ambig)
&rst
ixpk= 56, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1=1025,1026,1025,1026,
igr2= 65, 73,
&end
#
# 0 AMB 65-3:57 0 AMB 65-1:57 3.50 (# 57:65 Double Ambig)
&rst
ixpk= 57, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 61, 62, 61, 62,
igr2= 65, 73,
&end
#
# 4 PHE HB- 0 AMB 65-1:58 3.50 (# 58:65 Single Ambig)
&rst
ixpk= 58, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 61, 62,
igr2= 65, 73,
&end
#
# 64 GLU HA 0 AMB 65-1:59 4.50 (# 59:65 Single Ambig)
&rst
ixpk= 59, nxpk= 65, iat=1023, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 65, 73,
&end
#
# 66 THR HB 4 PHE HD1 4.50 (# 60:65 Unique 4.00, 4.26 A)
&rst
ixpk= 60, nxpk= 65, iat=1051, 65, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 14 THR HA 4 PHE HD2 4.50 (# 61:65 Unique 2.95, 3.08 A)
&rst
ixpk= 61, nxpk= 65, iat= 226, 73, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 66 THR HA 4 PHE HD1 4.50 (# 62:65 Unique 2.81, 3.04 A)
&rst
ixpk= 62, nxpk= 65, iat=1049, 65, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 4 PHE HA 4 PHE HD2 3.50 (# 63:65 Unique 2.51, 2.57 A)
&rst
ixpk= 63, nxpk= 65, iat= 59, 73, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 4 PHE HN 0 AMB 65-1:64 4.50 (# 64:65 Single Ambig)
&rst
ixpk= 64, nxpk= 65, iat= 57, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2= 65, 73,
&end
#
# 0 AMB 65-3:65 0 AMB 65-1:65 5.50 (# 65:65 Double Ambig)
&rst
ixpk= 65, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 77,1061,
igr2= 73, 65,
&end
#
# 14 THR QG2 4 PHE HE1 5.50 (# 66:65 Unique 6.06, 6.66 A)
&rst
ixpk= 66, nxpk= 65, iat= -1, 67, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 230, 231, 232,
&end
#
# 0 AMB 65-3:67 4 PHE HE1 3.50 (# 67:65 Single Ambig)
&rst
ixpk= 67, nxpk= 65, iat= -1, 67, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1028,1029,1028,1029,
&end
#
# 64 GLU HB+ 4 PHE HE1 4.50 (# 68:65 Unique 2.41, 3.24 A)
&rst
ixpk= 68, nxpk= 65, iat= -1, 67, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1025,1026,
&end
#
# 64 GLU HA 4 PHE HE1 4.50 (# 69:65 Unique 3.23, 3.26 A)
&rst
ixpk= 69, nxpk= 65, iat=1023, 67, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 2 GLN HE2- 4 PHE HE1 5.50 (# 70:65 Unique 5.86, 6.07 A)
&rst
ixpk= 70, nxpk= 65, iat= -1, 67, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 33, 34,
&end
#
# 65 SER HN 4 PHE HE1 5.50 (# 71:65 Unique 4.43, 4.52 A)
&rst
ixpk= 71, nxpk= 65, iat=1036, 67, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 64 GLU HN 4 PHE HE1 5.50 (# 72:65 Unique 5.43, 5.46 A)
&rst
ixpk= 72, nxpk= 65, iat=1021, 67, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 50 LEU QD- 0 AMB 65-1:73 5.50 (# 73:65 Single Ambig)
&rst
ixpk= 73, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 804, 805, 806, 808, 809, 810,
igr2= 735, 727,
&end
#
# 61 ILE QD1 0 AMB 65-1:74 4.50 (# 74:65 Single Ambig)
&rst
ixpk= 74, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 976, 977, 978,
igr2= 735, 727,
&end
#
# 0 AMB 65-3:75 45 PHE HD1 4.50 (# 75:65 Single Ambig)
&rst
ixpk= 75, nxpk= 65, iat= -1, 727, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1070,1071,1072,1074,1075,1076,1070,1071,1072,1074,
1075,1076,
&end
#
# 0 AMB 65-3:76 0 AMB 65-1:76 4.50 (# 76:65 Double Ambig)
&rst
ixpk= 76, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1= 743, 744, 745,1053,1054,1055,
igr2= 735, 727,
&end
#
# 0 AMB 65-3:77 0 AMB 65-1:77 5.50 (# 77:65 Double Ambig)
&rst
ixpk= 77, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 973, 974, 973, 974,
igr2= 735, 727,
&end
#
# 67 LEU HG 45 PHE HD1 5.50 (# 78:65 Unique 3.75, 4.00 A)
&rst
ixpk= 78, nxpk= 65, iat=1068, 727, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 PHE HB- 0 AMB 65-1:79 4.50 (# 79:65 Single Ambig)
&rst
ixpk= 79, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1= 723, 724,
igr2= 735, 727,
&end
#
# 0 AMB 65-3:80 0 AMB 65-1:80 4.50 (# 80:65 Double Ambig)
&rst
ixpk= 80, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
igr1= 723, 724, 723, 724,
igr2= 735, 727,
&end
#
# 0 AMB 65-3:81 45 PHE HD2 5.50 (# 81:65 Single Ambig)
&rst
ixpk= 81, nxpk= 65, iat= -1, 735, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
igr1= 953, 954, 965,
&end
#
# 59 TYR HB- 45 PHE HD2 5.50 (# 82:65 Unique 2.28, 3.20 A)
&rst
ixpk= 82, nxpk= 65, iat= -1, 735, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 932, 933,
&end
#
# 67 LEU HA 45 PHE HD1 4.50 (# 83:65 Unique 2.18, 2.28 A)
&rst
ixpk= 83, nxpk= 65, iat=1063, 727, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 45 PHE HA 45 PHE HD1 4.50 (# 84:65 Unique 2.10, 2.19 A)
&rst
ixpk= 84, nxpk= 65, iat= 721, 727, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 65-3:85 0 AMB 65-1:85 5.50 (# 85:65 Double Ambig)
&rst
ixpk= 85, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 739, 719,
igr2= 727, 735,
&end
#
# 61 ILE HG1- 45 PHE HZ 5.50 (# 86:65 Unique 3.56, 3.82 A)
&rst
ixpk= 86, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 973, 974,
&end
#
# 0 AMB 65-3:87 45 PHE HZ 4.50 (# 87:65 Single Ambig)
&rst
ixpk= 87, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 976, 977, 978, 969, 970, 971,
&end
#
# 0 AMB 65-3:88 45 PHE HZ 5.50 (# 88:65 Single Ambig)
&rst
ixpk= 88, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1=1070,1071,1072,1074,1075,1076,1070,1071,1072,1074,
1075,1076,
&end
#
# 0 AMB 65-3:89 45 PHE HZ 4.50 (# 89:65 Single Ambig)
&rst
ixpk= 89, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
igr1= 743, 744, 745,1053,1054,1055,
&end
#
# 61 ILE HG1+ 45 PHE HZ 5.50 (# 90:65 Unique 3.56, 3.82 A)
&rst
ixpk= 90, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 973, 974,
&end
#
# 60 ASN HB- 45 PHE HZ 5.50 (# 91:65 Unique 3.99, 4.68 A)
&rst
ixpk= 91, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 953, 954,
&end
#
# 0 AMB 65-3:92 45 PHE HZ 4.50 (# 92:65 Single Ambig)
&rst
ixpk= 92, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
igr1= 965, 953, 954,
&end
#
# 65 SER HB- 45 PHE HZ 5.50 (# 93:65 Unique 4.26, 4.96 A)
&rst
ixpk= 93, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1040,1041,
&end
#
# 65 SER HB+ 45 PHE HZ 4.50 (# 94:65 Unique 4.26, 4.96 A)
&rst
ixpk= 94, nxpk= 65, iat= -1, 731, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1040,1041,
&end
#
# 0 AMB 65-3:95 0 AMB 65-1:95 5.50 (# 95:65 Double Ambig)
&rst
ixpk= 95, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 976, 977, 978, 969, 970, 971,
igr2= 733, 729,
&end
#
# 0 AMB 65-3:96 45 PHE HE1 4.50 (# 96:65 Single Ambig)
&rst
ixpk= 96, nxpk= 65, iat= -1, 729, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1070,1071,1072,1074,1075,1076,1070,1071,1072,1074,
1075,1076,
&end
#
# 0 AMB 65-3:97 0 AMB 65-1:97 5.50 (# 97:65 Double Ambig)
&rst
ixpk= 97, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
igr1= 743, 744, 745,1053,1054,1055,
igr2= 733, 729,
&end
#
# 0 AMB 65-3:98 0 AMB 65-1:98 5.50 (# 98:65 Double Ambig)
&rst
ixpk= 98, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 973, 974, 973, 974,
igr2= 733, 729,
&end
#
# 0 AMB 65-3:99 0 AMB 65-1:99 7.00 (# 99:65 Double Ambig)
&rst
ixpk= 99, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1=1068, 42,
igr2= 729, 733,
&end
#
# 45 PHE HB- 0 AMB 65-1:100 5.50 (# 100:65 Single Ambig)
&rst
ixpk= 100, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
igr1= 723, 724,
igr2= 733, 729,
&end
#
# 0 AMB 65-3:101 0 AMB 65-1:101 5.50 (# 101:65 Double Ambig)
&rst
ixpk= 101, nxpk= 65, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.78, r4= 8.28,
igr1= 723, 724, 723, 724,
igr2= 733, 729,
&end
#
# 60 ASN HB+ 45 PHE HE2 5.50 (# 102:65 Unique 2.43, 3.11 A)
&rst
ixpk= 102, nxpk= 65, iat= -1, 733, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 953, 954,
&end
#
# 65 SER HB- 45 PHE HE1 5.50 (# 103:65 Unique 3.50, 4.46 A)
&rst
ixpk= 103, nxpk= 65, iat= -1, 729, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1=1040,1041,
&end
#
# 65 SER HB+ 45 PHE HE1 4.50 (# 104:65 Unique 3.50, 4.46 A)
&rst
ixpk= 104, nxpk= 65, iat= -1, 729, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1040,1041,
&end
#
# 67 LEU HA 45 PHE HE1 5.50 (# 105:65 Unique 3.67, 3.85 A)
&rst
ixpk= 105, nxpk= 65, iat=1063, 729, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 45 PHE HA 0 AMB 65-1:106 5.50 (# 106:65 Single Ambig)
&rst
ixpk= 106, nxpk= 65, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2= 729, 733,
&end
#
# 66 THR HN 45 PHE HE1 5.50 (# 107:65 Unique 2.04, 2.79 A)
&rst
ixpk= 107, nxpk= 65, iat=1047, 729, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 14 THR QG2 4 PHE HE2 3.50 (# 108:65 Unique 2.15, 3.05 A)
&rst
ixpk= 108, nxpk= 65, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
igr1= 230, 231, 232,
&end
#
# 2 GLN HG- 4 PHE HE2 5.50 (# 109:65 Unique 2.88, 3.04 A)
&rst
ixpk= 109, nxpk= 65, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 28, 29,
&end
#
# 0 AMB 65-3:110 4 PHE HE2 3.50 (# 110:65 Single Ambig)
&rst
ixpk= 110, nxpk= 65, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
igr1= 28, 29,1028,1029,1028,1029,
&end
#
# 64 GLU HB+ 4 PHE HE2 4.50 (# 111:65 Unique 4.64, 5.44 A)
&rst
ixpk= 111, nxpk= 65, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1025,1026,
&end
#
# 4 PHE HB- 4 PHE HE2 5.50 (# 112:65 Unique 4.83, 5.15 A)
&rst
ixpk= 112, nxpk= 65, iat= -1, 71, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 61, 62,
&end
#
# 64 GLU HA 4 PHE HE2 4.50 (# 113:65 Unique 3.68, 3.79 A)
&rst
ixpk= 113, nxpk= 65, iat=1023, 71, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 4 PHE HA 4 PHE HE2 5.50 (# 114:65 Unique 4.87, 4.92 A)
&rst
ixpk= 114, nxpk= 65, iat= 59, 71, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 65 SER HN 4 PHE HE2 5.50 (# 115:65 Unique 5.62, 5.69 A)
&rst
ixpk= 115, nxpk= 65, iat=1036, 71, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 64 GLU HN 4 PHE HE2 5.50 (# 116:65 Unique 5.32, 5.45 A)
&rst
ixpk= 116, nxpk= 65, iat=1021, 71, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end
#
# 12 THR QG2 4 PHE HZ 7.00 (# 117:65 Unique 7.00, 7.74 A)
&rst
ixpk= 117, nxpk= 65, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr1= 197, 198, 199,
&end
#
# 4 PHE HB- 4 PHE HZ 5.50 (# 118:65 Unique 5.78, 5.79 A)
&rst
ixpk= 118, nxpk= 65, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr1= 61, 62,
&end
#
# 0 AMB 65-3:119 4 PHE HZ 4.50 (# 119:65 Single Ambig)
&rst
ixpk= 119, nxpk= 65, iat= -1, 69, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1= 73, 65,
&end
#
# 4 PHE HN 4 PHE HZ 7.00 (# 120:65 Unique 5.29, 5.37 A)
&rst
ixpk= 120, nxpk= 65, iat= 57, 69, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
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