NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
280891 |
2kdv   |
cing | 1-original | 2 | AMBER | distance | NOE | ambi |
#
# 0 AMB 20-2:4 51 TYR HD 4.50 (# 4:20 Single Ambig)
&rst
ixpk= 4, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
rk2=20.0, rk3=20.0, ir6=1, ialtd=1,
igr1= 767, 723,
igr2= 773, 782,
&end
#
# 51 TYR HE 51 TYR HD 4.50 (# 7:20 Unique 2.46, 3.69 A)
&rst
ixpk= 7, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1= 775, 780,
igr2= 773, 782,
&end
#
# 7 TYR HE 7 TYR HD 3.50 (# 10:20 Unique 2.46, 3.69 A)
&rst
ixpk= 10, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 93, 98,
igr2= 91, 100,
&end
#
# 7 TYR HB- 7 TYR HD 5.50 (# 13:20 Unique 2.31, 3.05 A)
&rst
ixpk= 13, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 87, 88,
igr2= 91, 100,
&end
#
# 7 TYR HB+ 7 TYR HD 5.50 (# 14:20 Unique 2.31, 3.05 A)
&rst
ixpk= 14, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 87, 88,
igr2= 91, 100,
&end
#
# 0 AMB 20-2:15 7 TYR HD 5.50 (# 15:20 Single Ambig)
&rst
ixpk= 15, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82,
igr1=1530,1531,1532,1527,1528,
igr2= 91, 100,
&end
#
# 0 AMB 20-2:16 7 TYR HD 5.50 (# 16:20 Single Ambig)
&rst
ixpk= 16, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53,
igr1=1547,1548,1251,1252,
igr2= 91, 100,
&end
#
# 127 VAL MGY 131 TYR HD 4.50 (# 18:20 Unique 1.98, 5.26 A)
&rst
ixpk= 18, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1=2073,2074,2075,2077,2078,2079,
igr2=2147,2156,
&end
#
# 127 VAL MGX 131 TYR HD 4.50 (# 19:20 Unique 1.98, 5.26 A)
&rst
ixpk= 19, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1=2073,2074,2075,2077,2078,2079,
igr2=2147,2156,
&end
#
# 131 TYR HB+ 131 TYR HD 4.50 (# 20:20 Unique 2.30, 3.06 A)
&rst
ixpk= 20, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=2143,2144,
igr2=2147,2156,
&end
#
# 131 TYR HA 131 TYR HD 5.50 (# 21:20 Unique 2.06, 3.43 A)
&rst
ixpk= 21, nxpk= 20, iat=2141, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=2147,2156,
&end
#
# 127 VAL HB 131 TYR HD 5.50 (# 22:20 Unique 1.96, 3.77 A)
&rst
ixpk= 22, nxpk= 20, iat=2071, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=2147,2156,
&end
#
# 0 AMB 20-2:27 0 AMB 20-1:27 4.50 (# 27:20 Double Ambig)
&rst
ixpk= 27, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93,
igr1= 442, 443, 555, 556, 871, 872,
igr2= 446, 454, 559, 567, 852, 860,
&end
#
# 0 AMB 20-2:28 0 AMB 20-1:28 5.50 (# 28:20 Double Ambig)
&rst
ixpk= 28, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48,
igr1= 796, 797,1980,1981,
igr2= 852, 860, 446, 454,
&end
#
# 28 PHE HB+ 28 PHE HD 5.50 (# 29:20 Unique 2.28, 3.04 A)
&rst
ixpk= 29, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 442, 443,
igr2= 446, 454,
&end
#
# 28 PHE HE 28 PHE HD 2.80 (# 30:20 Unique 2.46, 3.69 A)
&rst
ixpk= 30, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1= 448, 452,
igr2= 446, 454,
&end
#
# 0 AMB 20-2:31 28 PHE HD 5.50 (# 31:20 Single Ambig)
&rst
ixpk= 31, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 438,1941,
igr2= 446, 454,
&end
#
# 0 AMB 20-2:32 144 TYR HD 5.50 (# 32:20 Single Ambig)
&rst
ixpk= 32, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48,
igr1=2358,2359,2360,2362,2363,2364,2167,2168,
igr2=2376,2385,
&end
#
# 144 TYR HA 144 TYR HD 5.50 (# 33:20 Unique 1.95, 3.29 A)
&rst
ixpk= 33, nxpk= 20, iat=2370, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=2376,2385,
&end
#
# 27 ARG HB+ 121 PHE HE 5.50 (# 38:20 Unique 2.06, 4.33 A)
&rst
ixpk= 38, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 418, 419,
igr2=1966,1970,
&end
#
# 0 AMB 20-2:39 121 PHE HE 5.50 (# 39:20 Single Ambig)
&rst
ixpk= 39, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53,
igr1=1867,1868, 592, 593,
igr2=1966,1970,
&end
#
# 84 VAL MGX 86 TRP HD1 5.50 (# 41:20 Unique 4.90, 6.66 A)
&rst
ixpk= 41, nxpk= 20, iat= -1,1412, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16,
igr1=1370,1371,1372,1374,1375,1376,
&end
#
# 86 TRP HB- 86 TRP HD1 4.50 (# 42:20 Unique 2.73, 3.30 A)
&rst
ixpk= 42, nxpk= 20, iat= -1,1412, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1408,1409,
&end
#
# 86 TRP HB+ 86 TRP HD1 4.50 (# 43:20 Unique 2.73, 3.30 A)
&rst
ixpk= 43, nxpk= 20, iat= -1,1412, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1408,1409,
&end
#
# 85 ARG HA 86 TRP HD1 5.50 (# 44:20 Unique 3.59, 3.68 A)
&rst
ixpk= 44, nxpk= 20, iat=1382,1412, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 0 AMB 20-2:45 86 TRP HD1 5.50 (# 45:20 Single Ambig)
&rst
ixpk= 45, nxpk= 20, iat= -1,1412, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1406,1323,
&end
#
# 86 TRP HN 86 TRP HD1 4.50 (# 46:20 Unique 2.13, 2.19 A)
&rst
ixpk= 46, nxpk= 20, iat=1404,1412, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 86 TRP HE1 86 TRP HD1 3.50 (# 47:20 Unique 2.57, 2.57 A)
&rst
ixpk= 47, nxpk= 20, iat=1414,1412, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 130 TRP HE1 130 TRP HD1 3.50 (# 48:20 Unique 2.57, 2.57 A)
&rst
ixpk= 48, nxpk= 20, iat=2125,2123, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 126 TRP HE1 126 TRP HD1 4.50 (# 51:20 Unique 2.57, 2.57 A)
&rst
ixpk= 51, nxpk= 20, iat=2053,2051, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 126 TRP HB+ 126 TRP HD1 3.50 (# 52:20 Unique 3.25, 3.60 A)
&rst
ixpk= 52, nxpk= 20, iat= -1,2051, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr1=2047,2048,
&end
#
# 126 TRP HN 126 TRP HD1 5.50 (# 53:20 Unique 2.87, 3.32 A)
&rst
ixpk= 53, nxpk= 20, iat=2043,2051, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 74 TRP HN 74 TRP HD1 4.50 (# 54:20 Unique 1.92, 2.10 A)
&rst
ixpk= 54, nxpk= 20, iat=1156,1164, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 74 TRP HE1 74 TRP HD1 3.50 (# 55:20 Unique 2.57, 2.57 A)
&rst
ixpk= 55, nxpk= 20, iat=1166,1164, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 73 ASN HA 74 TRP HD1 5.50 (# 56:20 Unique 2.86, 3.36 A)
&rst
ixpk= 56, nxpk= 20, iat=1144,1164, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 74 TRP HB+ 74 TRP HD1 5.50 (# 57:20 Unique 2.56, 3.34 A)
&rst
ixpk= 57, nxpk= 20, iat= -1,1164, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1160,1161,
&end
#
# 33 TRP HE1 33 TRP HD1 4.50 (# 58:20 Unique 2.57, 2.57 A)
&rst
ixpk= 58, nxpk= 20, iat= 520, 518, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 33 TRP HN 33 TRP HD1 4.50 (# 59:20 Unique 1.91, 2.54 A)
&rst
ixpk= 59, nxpk= 20, iat= 510, 518, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 0 AMB 20-2:60 33 TRP HD1 5.50 (# 60:20 Single Ambig)
&rst
ixpk= 60, nxpk= 20, iat= -1, 518, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr1= 514, 515, 392,
&end
#
# 127 VAL MGY 24 TRP HD1 5.50 (# 61:20 Unique 1.98, 4.29 A)
&rst
ixpk= 61, nxpk= 20, iat= -1, 364, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16,
igr1=2073,2074,2075,2077,2078,2079,
&end
#
# 24 TRP HE1 24 TRP HD1 5.50 (# 63:20 Unique 2.57, 2.57 A)
&rst
ixpk= 63, nxpk= 20, iat= 366, 364, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 0 AMB 20-2:64 0 AMB 20-1:64 5.50 (# 64:20 Double Ambig)
&rst
ixpk= 64, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65,
igr1= 629, 630, 631,2180,2181,2182,2184,2185,2186,
igr2=1171,2130,
&end
#
# 0 AMB 20-2:65 130 TRP HH2 4.50 (# 65:20 Single Ambig)
&rst
ixpk= 65, nxpk= 20, iat= -1,2130, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63,
igr1=2477,2478,2531,2532,2533,
&end
#
# 0 AMB 20-2:66 0 AMB 20-1:66 3.50 (# 66:20 Double Ambig)
&rst
ixpk= 66, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1169,2128,
igr2=1171,2130,
&end
#
# 130 TRP HD1 129 TYR HE 4.50 (# 67:20 Unique 2.00, 4.84 A)
&rst
ixpk= 67, nxpk= 20, iat=2123, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=2104,2109,
&end
#
# 99 TRP HB- 99 TRP HD1 5.50 (# 71:20 Unique 2.55, 3.13 A)
&rst
ixpk= 71, nxpk= 20, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1625,1626,
&end
#
# 33 TRP HZ2 33 TRP HH2 4.50 (# 73:20 Unique 2.46, 2.46 A)
&rst
ixpk= 73, nxpk= 20, iat= 523, 525, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 86 TRP HZ3 86 TRP HE3 4.50 (# 76:20 Unique 2.46, 2.46 A)
&rst
ixpk= 76, nxpk= 20, iat=1421,1423, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 86 TRP HE3 86 TRP HZ3 4.50 (# 77:20 Unique 2.46, 2.46 A)
&rst
ixpk= 77, nxpk= 20, iat=1423,1421, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 0 AMB 20-2:80 139 PHE HD 4.50 (# 80:20 Single Ambig)
&rst
ixpk= 80, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39,
igr1=1354,1355,1356,1358,1359,1360,1354,1355,1356,1358,
1359,1360,
igr2=2282,2290,
&end
#
# 139 PHE HB- 139 PHE HD 4.50 (# 81:20 Unique 2.28, 3.04 A)
&rst
ixpk= 81, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=2278,2279,
igr2=2282,2290,
&end
#
# 139 PHE HN 139 PHE HD 4.50 (# 82:20 Unique 2.32, 3.61 A)
&rst
ixpk= 82, nxpk= 20, iat=2274, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=2282,2290,
&end
#
# 91 VAL MGX 86 TRP HE3 5.50 (# 84:20 Unique 2.69, 4.30 A)
&rst
ixpk= 84, nxpk= 20, iat= -1,1423, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16,
igr1=1496,1497,1498,1500,1501,1502,
&end
#
# 86 TRP HB- 86 TRP HE3 5.50 (# 85:20 Unique 2.47, 3.26 A)
&rst
ixpk= 85, nxpk= 20, iat= -1,1423, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1408,1409,
&end
#
# 86 TRP HB+ 86 TRP HE3 5.50 (# 86:20 Unique 2.47, 3.26 A)
&rst
ixpk= 86, nxpk= 20, iat= -1,1423, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1408,1409,
&end
#
# 86 TRP HA 86 TRP HE3 5.50 (# 87:20 Unique 3.40, 3.46 A)
&rst
ixpk= 87, nxpk= 20, iat=1406,1423, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 31 HIS HA 31 HIS HD2 5.50 (# 90:20 Unique 2.19, 3.17 A)
&rst
ixpk= 90, nxpk= 20, iat= 484, 495, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 31 HIS HN 31 HIS HD2 5.50 (# 92:20 Unique 2.08, 3.67 A)
&rst
ixpk= 92, nxpk= 20, iat= 482, 495, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 143 VAL MGY 77 TYR HE 4.50 (# 94:20 Unique 3.49, 7.47 A)
&rst
ixpk= 94, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1=2358,2359,2360,2362,2363,2364,
igr2=1233,1238,
&end
#
# 0 AMB 20-2:95 77 TYR HE 4.50 (# 95:20 Single Ambig)
&rst
ixpk= 95, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89,
igr1=2301,2302,1275,1276,1277,1279,1280,1281,
igr2=1233,1238,
&end
#
# 24 TRP HE1 0 AMB 20-1:97 5.50 (# 97:20 Single Ambig)
&rst
ixpk= 97, nxpk= 20, iat= 366, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr2= 369,2149,2154,
&end
#
# 0 AMB 20-2:98 0 AMB 20-1:98 5.50 (# 98:20 Double Ambig)
&rst
ixpk= 98, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09,
igr1=1203,1204,1251,1252,1564,1565,
igr2= 93, 98,1231,1240,
&end
#
# 0 AMB 20-2:99 0 AMB 20-1:99 5.50 (# 99:20 Double Ambig)
&rst
ixpk= 99, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48,
igr1=1203,1204,2304,2305,
igr2= 93, 98,1231,1240,
&end
#
# 0 AMB 20-2:100 0 AMB 20-1:100 5.50 (# 100:20 Double Ambig)
&rst
ixpk= 100, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53,
igr1=1223,1517,
igr2=1231,1240, 93, 98,
&end
#
# 135 GLN HN 0 AMB 20-1:101 5.50 (# 101:20 Single Ambig)
&rst
ixpk= 101, nxpk= 20, iat=2214, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr2=2149,2154, 369,
&end
#
# 0 AMB 20-2:102 51 TYR HE 4.50 (# 102:20 Single Ambig)
&rst
ixpk= 102, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.84, r4= 8.59,
igr1=1011,1012,1013,1015,1016,1017,1011,1012,1013,1015,
1016,1017, 954, 955,
igr2= 775, 780,
&end
#
# 0 AMB 20-2:103 51 TYR HE 5.50 (# 103:20 Single Ambig)
&rst
ixpk= 103, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07,
igr1= 752, 753, 954, 955, 189, 190,
igr2= 775, 780,
&end
#
# 47 GLU HG+ 51 TYR HE 5.50 (# 104:20 Unique 2.02, 3.84 A)
&rst
ixpk= 104, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 713, 714,
igr2= 775, 780,
&end
#
# 62 ARG HA 51 TYR HE 5.50 (# 105:20 Unique 2.60, 4.71 A)
&rst
ixpk= 105, nxpk= 20, iat= 949, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2= 775, 780,
&end
#
# 51 TYR HD 51 TYR HE 4.50 (# 106:20 Unique 2.46, 3.69 A)
&rst
ixpk= 106, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1= 773, 782,
igr2= 775, 780,
&end
#
# 130 TRP HE1 130 TRP HZ2 4.50 (# 107:20 Unique 2.82, 2.82 A)
&rst
ixpk= 107, nxpk= 20, iat=2125,2128, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 126 TRP HE1 126 TRP HZ2 5.50 (# 108:20 Unique 2.82, 2.82 A)
&rst
ixpk= 108, nxpk= 20, iat=2053,2056, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 130 TRP HH2 130 TRP HZ2 3.50 (# 109:20 Unique 2.46, 2.46 A)
&rst
ixpk= 109, nxpk= 20, iat=2130,2128, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 0 AMB 20-2:110 0 AMB 20-1:110 5.50 (# 110:20 Double Ambig)
&rst
ixpk= 110, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=2472, 896,
igr2=2128,2056,
&end
#
# 0 AMB 20-2:111 130 TRP HZ2 4.50 (# 111:20 Single Ambig)
&rst
ixpk= 111, nxpk= 20, iat= -1,2128, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97,
igr1=2531,2532,2533,2396,2397,2477,2478,
&end
#
# 0 AMB 20-2:112 0 AMB 20-1:112 4.50 (# 112:20 Double Ambig)
&rst
ixpk= 112, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39,
igr1=1729,1730,1731,1733,1734,1735,2180,2181,2182,2184,
2185,2186,
igr2=2056,2128,
&end
#
# 86 TRP HE1 86 TRP HZ2 4.50 (# 113:20 Unique 2.82, 2.82 A)
&rst
ixpk= 113, nxpk= 20, iat=1414,1417, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 33 TRP HE1 33 TRP HZ2 5.50 (# 120:20 Unique 2.82, 2.82 A)
&rst
ixpk= 120, nxpk= 20, iat= 520, 523, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 0 AMB 20-2:122 0 AMB 20-1:122 5.50 (# 122:20 Double Ambig)
&rst
ixpk= 122, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16,
igr1=2058,2104,2109,
igr2=2056,2128,
&end
#
# 103 GLN HA 126 TRP HH2 5.50 (# 124:20 Unique 7.06, 8.65 A)
&rst
ixpk= 124, nxpk= 20, iat=1705,2058, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 130 TRP HB+ 130 TRP HD1 5.50 (# 125:20 Unique 2.69, 3.42 A)
&rst
ixpk= 125, nxpk= 20, iat= -1,2123, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=2119,2120,
&end
#
# 130 TRP HN 130 TRP HD1 5.50 (# 126:20 Unique 2.20, 3.53 A)
&rst
ixpk= 126, nxpk= 20, iat=2115,2123, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 99 TRP HE1 99 TRP HD1 5.50 (# 128:20 Unique 2.57, 2.57 A)
&rst
ixpk= 128, nxpk= 20, iat=1631,1629, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 33 TRP HH2 33 TRP HZ2 4.50 (# 129:20 Unique 2.46, 2.46 A)
&rst
ixpk= 129, nxpk= 20, iat= 525, 523, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 0 AMB 20-2:130 35 PHE HD 5.50 (# 130:20 Single Ambig)
&rst
ixpk= 130, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53,
igr1=2372,2373, 237, 238,
igr2= 559, 567,
&end
#
# 28 PHE HD 28 PHE HE 4.50 (# 131:20 Unique 2.46, 3.69 A)
&rst
ixpk= 131, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1= 446, 454,
igr2= 448, 452,
&end
#
# 47 GLU HB+ 51 TYR HD 5.50 (# 132:20 Unique 4.35, 6.07 A)
&rst
ixpk= 132, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 710, 711,
igr2= 773, 782,
&end
#
# 51 TYR HB+ 51 TYR HD 5.50 (# 133:20 Unique 2.30, 3.06 A)
&rst
ixpk= 133, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 769, 770,
igr2= 773, 782,
&end
#
# 55 PHE HB+ 55 PHE HD 5.50 (# 134:20 Unique 2.31, 3.03 A)
&rst
ixpk= 134, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 848, 849,
igr2= 852, 860,
&end
#
# 0 AMB 20-2:135 51 TYR HD 5.50 (# 135:20 Single Ambig)
&rst
ixpk= 135, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48,
igr1= 954, 955,1011,1012,1013,1015,1016,1017,
igr2= 773, 782,
&end
#
# 131 TYR HD 0 AMB 20-1:137 3.50 (# 137:20 Single Ambig)
&rst
ixpk= 137, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1=2147,2156,
igr2=2149,2154, 369,
&end
#
# 127 VAL MGY 0 AMB 20-1:138 5.50 (# 138:20 Single Ambig)
&rst
ixpk= 138, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65,
igr1=2073,2074,2075,2077,2078,2079,
igr2= 369,2149,2154,
&end
#
# 139 PHE HB+ 139 PHE HD 5.50 (# 139:20 Unique 2.28, 3.04 A)
&rst
ixpk= 139, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=2278,2279,
igr2=2282,2290,
&end
#
# 126 TRP HE1 126 TRP HH2 5.50 (# 143:20 Unique 4.96, 4.97 A)
&rst
ixpk= 143, nxpk= 20, iat=2053,2058, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 144 TYR HN 144 TYR HD 5.50 (# 144:20 Unique 2.44, 3.94 A)
&rst
ixpk= 144, nxpk= 20, iat=2368, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=2376,2385,
&end
#
# 144 TYR HE 144 TYR HD 5.50 (# 145:20 Unique 2.46, 3.69 A)
&rst
ixpk= 145, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=2378,2383,
igr2=2376,2385,
&end
#
# 139 PHE HD 77 TYR HE 4.50 (# 147:20 Unique 4.42, 9.16 A)
&rst
ixpk= 147, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=2282,2290,
igr2=1233,1238,
&end
#
# 22 VAL MGY 129 TYR HD 4.50 (# 148:20 Unique 2.44, 6.68 A)
&rst
ixpk= 148, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1= 329, 330, 331, 333, 334, 335,
igr2=2102,2111,
&end
#
# 129 TYR HN 129 TYR HD 5.50 (# 149:20 Unique 2.05, 3.45 A)
&rst
ixpk= 149, nxpk= 20, iat=2094, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=2102,2111,
&end
#
# 7 TYR HD 7 TYR HE 3.50 (# 150:20 Unique 2.46, 3.69 A)
&rst
ixpk= 150, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 91, 100,
igr2= 93, 98,
&end
#
# 0 AMB 20-2:152 7 TYR HD 5.50 (# 152:20 Single Ambig)
&rst
ixpk= 152, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 85, 66,
igr2= 91, 100,
&end
#
# 0 AMB 20-2:153 0 AMB 20-1:153 5.50 (# 153:20 Double Ambig)
&rst
ixpk= 153, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.80, r4=10.55,
igr1=1203,1204,1251,1252,2304,2305,1251,1252,
igr2= 93, 98,1231,1240,
&end
#
# 0 AMB 20-2:154 7 TYR HE 4.50 (# 154:20 Single Ambig)
&rst
ixpk= 154, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr1=1527,1528,1530,1531,1532,
igr2= 93, 98,
&end
#
# 99 TRP HB+ 99 TRP HE3 5.50 (# 156:20 Unique 2.59, 3.51 A)
&rst
ixpk= 156, nxpk= 20, iat= -1,1640, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1625,1626,
&end
#
# 108 ASP HB+ 126 TRP HD1 4.50 (# 159:20 Unique 6.36, 7.27 A)
&rst
ixpk= 159, nxpk= 20, iat= -1,2051, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1777,1778,
&end
#
# 0 AMB 20-2:160 126 TRP HZ2 5.50 (# 160:20 Single Ambig)
&rst
ixpk= 160, nxpk= 20, iat= -1,2056, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=1777,1778, 248, 249,
&end
#
# 125 ARG HD- 33 TRP HH2 5.50 (# 162:20 Unique 2.03, 3.48 A)
&rst
ixpk= 162, nxpk= 20, iat= -1, 525, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=2029,2030,
&end
#
# 0 AMB 20-2:163 130 TRP HH2 5.50 (# 163:20 Single Ambig)
&rst
ixpk= 163, nxpk= 20, iat= -1,2130, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=2472,2085,
&end
#
# 46 ALA MB 74 TRP HZ2 5.50 (# 165:20 Unique 3.38, 4.87 A)
&rst
ixpk= 165, nxpk= 20, iat= -1,1169, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr1= 700, 701, 702,
&end
#
# 0 AMB 20-2:166 74 TRP HZ2 5.50 (# 166:20 Single Ambig)
&rst
ixpk= 166, nxpk= 20, iat= -1,1169, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16,
igr1= 629, 630, 631,1110,1111,1112,
&end
#
# 74 TRP HH2 74 TRP HZ2 3.50 (# 169:20 Unique 2.46, 2.46 A)
&rst
ixpk= 169, nxpk= 20, iat=1171,1169, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 74 TRP HE1 74 TRP HZ2 4.50 (# 170:20 Unique 2.82, 2.82 A)
&rst
ixpk= 170, nxpk= 20, iat=1166,1169, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 125 ARG HG- 33 TRP HH2 5.50 (# 171:20 Unique 2.77, 5.00 A)
&rst
ixpk= 171, nxpk= 20, iat= -1, 525, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=2026,2027,
&end
#
# 130 TRP HE1 129 TYR HE 5.50 (# 173:20 Unique 2.60, 5.98 A)
&rst
ixpk= 173, nxpk= 20, iat=2125, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=2104,2109,
&end
#
# 55 PHE HE 55 PHE HD 3.50 (# 176:20 Unique 2.46, 3.69 A)
&rst
ixpk= 176, nxpk= 20, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 854, 858,
igr2= 852, 860,
&end
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