NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
492093 |
2k2v   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
#
# 47 LYS QD 46 GLY HN 6.00 (# 1573:10)
&rst
ixpk= 1573, nxpk= 10, iat= -1, 743, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
igr1= 760, 761,
&end
#
# 50 LYS HA 48 TRP HE1 6.00 (# 1393:10)
&rst
ixpk= 1393, nxpk= 10, iat= 820, 782, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 94 THR QG2 94 THR HN 5.00 (# 1132:10)
&rst
ixpk= 1132, nxpk= 10, iat= -1,1495, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1501,1502,1503,
&end
#
# 81 GLU QB 82 VAL HN 5.00 (# 1108:10)
&rst
ixpk= 1108, nxpk= 10, iat= -1,1329, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1318,1319,
&end
#
# 97 LEU HA 100 ILE HN 5.00 (# 661:10)
&rst
ixpk= 661, nxpk= 10, iat=1543,1583, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 61 LYS QB 62 THR HN 5.00 (# 518:10)
&rst
ixpk= 518, nxpk= 10, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1011,1012,
&end
#
# 61 LYS QD 61 LYS HN 6.00 (# 224:10)
&rst
ixpk= 224, nxpk= 10, iat= -1,1007, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1=1017,1018,
&end
#
# 47 LYS QD 48 TRP HN 5.00 (# 1625:10)
&rst
ixpk= 1625, nxpk= 10, iat= -1, 772, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 760, 761,
&end
#
# 81 GLU QG 66 LEU HN 7.00 (# 1632:10)
&rst
ixpk= 1632, nxpk= 10, iat= -1,1090, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1=1321,1322,
&end
#
# 94 THR QG2 95 ALA HN 6.50 (# 53:10)
&rst
ixpk= 53, nxpk= 10, iat= -1,1509, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31,
igr1=1501,1502,1503,
&end
#
# 97 LEU HA 99 ASP HN 6.00 (# 495:10)
&rst
ixpk= 495, nxpk= 10, iat=1543,1571, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 96 LYS QB 99 ASP HN 6.00 (# 504:10)
&rst
ixpk= 504, nxpk= 10, iat= -1,1571, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1=1523,1524,
&end
#
# 97 LEU HA 100 ILE QD1 6.00 (# 3205:20)
&rst
ixpk= 3205, nxpk= 20, iat=1543, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr2=1596,1597,1598,
&end
#
# 100 ILE QG2 49 LYS QB 6.50 (# 651:20)
&rst
ixpk= 651, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.76, r4= 9.26,
igr1=1589,1590,1591,
igr2= 800, 801,
&end
#
# 100 ILE HB 97 LEU HA 5.00 (# 451:20)
&rst
ixpk= 451, nxpk= 20, iat=1587,1543, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 103 ILE HB 102 ALA HA 5.00 (# 309:20)
&rst
ixpk= 309, nxpk= 20, iat=1631,1619, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 79 TYR QB 96 LYS HA 6.00 (# 217:20)
&rst
ixpk= 217, nxpk= 20, iat= -1,1521, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1=1281,1282,
&end
#
# 103 ILE HB 46 GLY QA 5.00 (# 90:20)
&rst
ixpk= 90, nxpk= 20, iat=1631, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2= 745, 746,
&end
#
# 97 LEU HA 100 ILE HB 5.00 (# 475:20)
&rst
ixpk= 475, nxpk= 20, iat=1543,1587, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 97 LEU HA 80 VAL QG1 6.00 (# 909:20)
&rst
ixpk= 909, nxpk= 20, iat=1543, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr2=1304,1305,1306,
&end
#
# 97 LEU QD1 80 VAL QG1 6.00 (# 910:20)
&rst
ixpk= 910, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.65, r4= 9.15,
igr1=1550,1551,1552,
igr2=1304,1305,1306,
&end
#
# 97 LEU HA 80 VAL QG1 5.00 (# 1100:20)
&rst
ixpk= 1100, nxpk= 20, iat=1543, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr2=1304,1305,1306,
&end
#
# 96 LYS HN 96 LYS QG 6.00 (# 1810:20)
&rst
ixpk= 1810, nxpk= 20, iat=1519, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr2=1526,1527,
&end
#
# 97 LEU QD1 80 VAL HA 6.00
&rst
ixpk= 1810, nxpk= 20, iat= -1,1300, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1=1550,1551,1552,
&end
#
# 96 LYS QG 96 LYS QB 7.00 (# 3186:20)
&rst
ixpk= 3186, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1=1526,1527,
igr2=1523,1524,
&end
#
# 79 TYR HA 96 LYS HA 6.00 (# 1272:20)
&rst
ixpk= 1272, nxpk= 20, iat=1279,1521, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 48 TRP HE3 95 ALA QB 6.50 (# 1949:20)
&rst
ixpk= 1949, nxpk= 20, iat= 791, -1, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31,
igr2=1513,1514,1515,
&end
#
# 126 PHE HD 32 TRP HE1 5.0
&rst
ixpk= 1949, nxpk= 20, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=2006,2014,
&end
#
# 126 PHE HE 32 TRP HE1 5.0
&rst
ixpk= 1949, nxpk= 20, iat= -1, 504, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=2008,2012,
&end
#
# 25 LYS HA 25 LYS QB 5.00 (# 624:20)
&rst
ixpk= 624, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2= 388, 389,
&end
#
# 126 PHE QB 25 LYS QB 5.00 (# 625:20)
&rst
ixpk= 625, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,
igr1=2002,2003,
igr2= 388, 389,
&end
#
# 126 PHE QB 25 LYS QB 6.00 (# 626:20)
&rst
ixpk= 626, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06,
igr1=2002,2003,
igr2= 388, 389,
&end
#
# 25 LYS QG 25 LYS QB 6.00 (# 627:20)
&rst
ixpk= 627, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06,
igr1= 391, 392,
igr2= 388, 389,
&end
#
# 15 GLU QG 14 ILE QG2 7.00 (# 1084:20)
&rst
ixpk= 1084, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 244, 245,
igr2= 224, 225, 226,
&end
#
# 25 LYS QB 126 PHE QB 5.00 (# 2329:20)
&rst
ixpk= 2329, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,
igr1= 388, 389,
igr2=2002,2003,
&end
#
# 25 LYS HA 126 PHE QB 6.00 (# 3302:20)
&rst
ixpk= 3302, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr2=2002,2003,
&end
#
# 25 LYS HA 126 PHE QB 6.00 (# 3303:20)
&rst
ixpk= 3303, nxpk= 20, iat= 386, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr2=2002,2003,
&end
#
# 25 LYS QB 126 PHE QB 6.00 (# 3351:20)
&rst
ixpk= 3351, nxpk= 20, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06,
igr1= 388, 389,
igr2=2002,2003,
&end
#
# 121 ALA QB 122 ARG HN 5.00 (# 1072:10)
&rst
ixpk= 1072, nxpk= 10, iat= -1,1924, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1918,1919,1920,
&end
#
# 123 GLY HN 121 ALA QB 6.00 (# 1332:20)
&rst
ixpk= 1332, nxpk= 20, iat=1948, -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr2=1918,1919,1920,
&end
#
# 125 LYS QG 124 TYR HN 6.00 (# 1826:10)
&rst
ixpk= 1826, nxpk= 10, iat= -1,1955, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1=1983,1984,
&end
#
# 121 ALA QB 122 ARG HA 5.00 (# 299:20)
&rst
ixpk= 299, nxpk= 20, iat= -1,1926, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1918,1919,1920,
&end
#
# 107 ASP HA 107 ASP QB 5.00 (# 421:20)
&rst
ixpk= 421, nxpk= 20, iat=1688, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1690,1691,
&end
#
# 124 TYR HA 125 LYS QG 6.00 (# 3300:20)
&rst
ixpk= 3300, nxpk= 20, iat=1957, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr2=1983,1984,
&end
#
# 15 GLU HN 11 GLU HA 6.00 (# 2393:20)
&rst
ixpk= 2393, nxpk= 20, iat= 237, 164, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end
#
# 100 ILE QD1 97 LEU HN 6.50 (# 1747:20)
&rst
ixpk= 1747, nxpk= 20, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31,
igr1=1596,1597,1598,
&end
#
# 95 ALA QB 97 LEU HN 6.50
&rst
ixpk= 1747, nxpk= 20, iat= -1,1541, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31,
igr1=1513,1514,1515,
&end
#
# 4 VAL QG1 5 GLU HA 5.70 (# 1006:20)
&rst
ixpk= 1006, nxpk= 20, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 6.85, r4= 7.35,
igr1= 48, 49, 50,
&end
#
# 5 GLU HN 4 VAL HB 5.00 (# 1612:20)
&rst
ixpk= 1612, nxpk= 20, iat= 58, 46, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 10 ARG HN 11 GLU QG 5.00 (# 557:10)
&rst
ixpk= 557, nxpk= 10, iat= 138, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2= 169, 170,
&end
#
# 7 ASP QB 9 THR HN 5.00 (# 1057:10)
&rst
ixpk= 1057, nxpk= 10, iat= -1, 124, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 101, 102,
&end
#
# 8 GLU QB 9 THR HN 5.00 (#1060:10 )
&rst
ixpk= 1057, nxpk= 10, iat= -1, 124, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 113, 114,
&end
#
# 11 GLU QB 13 ARG HN 6.00 (# 1387:10)
&rst
ixpk= 1387, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 166, 167,
&end
#
# 11 GLU QB 11 GLU HN 5.00 (# 1405:10)
&rst
ixpk= 1405, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 166, 167,
&end
#
# 11 GLU QB 11 GLU HA 5.00 (# 2395:20)
&rst
ixpk= 2395, nxpk= 20, iat= -1, 164, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 166, 167,
&end
#
# 119 TRP HN 14 ILE QD1 7.00 (# 2428:20)
&rst
ixpk= 2428, nxpk= 20, iat=1871, -1, r1= 1.30, r2= 1.80, r3= 8.41, r4= 8.91,
igr2= 231, 232, 233,
&end
#
# 74 CYS HN 71 ASP HN 7.00 (# 1653:10)
&rst
ixpk= 1653, nxpk= 10, iat=1196,1157, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end
#
# 23 GLU HN 27 GLU QB 5.00 (# 3312:20)
&rst
ixpk= 3312, nxpk= 20, iat= 357, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2= 425, 426,
&end
#
# 13 ARG QG 11 GLU HN 7.00 (# 1383:10)
&rst
ixpk= 1383, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36,
igr1= 201, 202,
&end
#
# 12 HIS QB 11 GLU HN 6.00 (# 1385:10)
&rst
ixpk= 1385, nxpk= 10, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 181, 182,
&end
#
# 121 ALA HA 4 VAL QG1 5.20 (# 1048:20)
&rst
ixpk= 1048, nxpk= 20, iat=1916, -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
igr2= 48, 49, 50,
&end
#
# 122 ARG HA 4 VAL QG1 5.00 (# 2214:20)
&rst
ixpk= 2214, nxpk= 20, iat=1926, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr2= 48, 49, 50,
&end
#
# 11 GLU QB 13 ARG HN 6.00 (# 1387:10)
&rst
ixpk= 1387, nxpk= 10, iat= -1, 194, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 166, 167,
&end
#
# 0 AMB 60-2:0 119 TRP HD1 4.00 (# 0:60 Single 0.00, 0.00 )
&rst
ixpk= 0, nxpk= 60, iat= -1,1879, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908,
1909,1910,
&end
#
# 119 TRP HE1 119 TRP HD1 3.00 (# 2:60 Unique 2.57, 2.57 A)
&rst
ixpk= 2, nxpk= 60, iat=1881,1879, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 119 TRP HZ2 32 TRP HD1 5.20 (# 3:60 Unique 5.17, 5.40 A)
&rst
ixpk= 3, nxpk= 60, iat=1884, 502, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end
#
# 32 TRP HE1 32 TRP HD1 3.00 (# 4:60 Unique 2.57, 2.57 A)
&rst
ixpk= 4, nxpk= 60, iat= 504, 502, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 0 AMB 60-2:5 32 TRP HD1 6.00 (# 5:60 Single 0.00, 0.00 )
&rst
ixpk= 5, nxpk= 60, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 460, 507,
&end
#
# 29 ALA MB 32 TRP HD1 5.60 (# 6:60 Unique 6.08, 7.09 A)
&rst
ixpk= 6, nxpk= 60, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr1= 464, 465, 466,
&end
#
# 19 ILE QG2 32 TRP HD1 4.00 (# 7:60 Unique 1.85, 2.81 A)
&rst
ixpk= 7, nxpk= 60, iat= -1, 502, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1= 306, 307, 308,
&end
#
# 0 AMB 60-2:8 33 TYR HD 4.00 (# 8:60 Single 0.00, 0.00 )
&rst
ixpk= 8, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16,
igr1= 528, 533, 549, 554,
igr2= 526, 535,
&end
#
# 0 AMB 60-2:9 33 TYR HE 3.00 (# 9:60 Single 0.00, 0.00 )
&rst
ixpk= 9, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.54,
igr1= 547, 556,1196,
igr2= 528, 533,
&end
#
# 68 MET HG- 33 TYR HE 5.00 (# 10:60 Unique 1.96, 4.32 A)
&rst
ixpk= 10, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,
igr1=1123,1124,
igr2= 528, 533,
&end
#
# 34 TYR HE 34 TYR HD 3.00 (# 11:60 Unique 2.46, 3.69 A)
&rst
ixpk= 11, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 549, 554,
igr2= 547, 556,
&end
#
# 34 TYR HA 34 TYR HD 4.00 (# 12:60 Unique 2.59, 3.37 A)
&rst
ixpk= 12, nxpk= 60, iat= 541, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2= 547, 556,
&end
#
# 34 TYR HB+ 34 TYR HD 4.00 (# 13:60 Unique 2.30, 3.06 A)
&rst
ixpk= 13, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 543, 544,
igr2= 547, 556,
&end
#
# 34 TYR HB- 34 TYR HD 4.00 (# 14:60 Unique 2.30, 3.06 A)
&rst
ixpk= 14, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 543, 544,
igr2= 547, 556,
&end
#
# 0 AMB 60-2:15 34 TYR HD 6.00 (# 15:60 Single 0.00, 0.00 )
&rst
ixpk= 15, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.08, r4= 9.58,
igr1=1161,1162, 585, 586,1123,1124,
igr2= 547, 556,
&end
#
# 68 MET ME 34 TYR HD 6.00 (# 16:60 Unique 5.91, 8.99 A)
&rst
ixpk= 16, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.29, r4= 8.59,
igr1=1127,1128,1129,
igr2= 547, 556,
&end
#
# 34 TYR HD 34 TYR HE 3.00 (# 17:60 Unique 2.46, 3.69 A)
&rst
ixpk= 17, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.78, r4= 4.28,
igr1= 547, 556,
igr2= 549, 554,
&end
#
# 48 TRP HE1 48 TRP HZ2 5.00 (# 19:60 Unique 2.82, 2.82 A)
&rst
ixpk= 19, nxpk= 60, iat= 782, 785, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end
#
# 48 TRP HH2 48 TRP HZ2 3.00 (# 20:60 Unique 2.46, 2.46 A)
&rst
ixpk= 20, nxpk= 60, iat= 787, 785, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 95 ALA MB 48 TRP HZ2 6.00 (# 21:60 Unique 2.90, 3.71 A)
&rst
ixpk= 21, nxpk= 60, iat= -1, 785, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
igr1=1513,1514,1515,
&end
#
# 96 LYS HN 48 TRP HZ2 4.50 (# 23:60 Unique 3.69, 4.07 A)
&rst
ixpk= 23, nxpk= 60, iat=1519, 785, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end
#
# 0 AMB 60-2:24 35 TYR HD 6.00 (# 24:60 Single 0.00, 0.00 )
&rst
ixpk= 24, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.71, r4=10.21,
igr1= 590, 591, 592, 594, 595, 596, 630, 631, 632,
igr2= 568, 577,
&end
#
# 79 TYR HB- 79 TYR HD 3.50 (# 25:60 Unique 2.31, 3.05 A)
&rst
ixpk= 25, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1281,1282,
igr2=1285,1294,
&end
#
# 93 TYR HB- 93 TYR HD 4.50 (# 26:60 Unique 2.31, 3.06 A)
&rst
ixpk= 26, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1478,1479,
igr2=1482,1491,
&end
#
# 93 TYR HB+ 93 TYR HD 4.50 (# 27:60 Unique 2.31, 3.06 A)
&rst
ixpk= 27, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1478,1479,
igr2=1482,1491,
&end
#
# 93 TYR HA 93 TYR HD 5.00 (# 29:60 Unique 2.30, 3.72 A)
&rst
ixpk= 29, nxpk= 60, iat=1476, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1482,1491,
&end
#
# 94 THR MG2 79 TYR HD 4.00 (# 30:60 Unique 1.95, 4.65 A)
&rst
ixpk= 30, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1=1501,1502,1503,
igr2=1285,1294,
&end
#
# 0 AMB 60-2:31 44 PHE HD 4.00 (# 31:60 Single 0.00, 0.00 )
&rst
ixpk= 31, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.66, r4= 6.16,
igr1= 682, 686, 716, 720,
igr2= 714, 722,
&end
#
# 0 AMB 60-2:32 44 PHE HD 3.50 (# 32:60 Single 0.00, 0.00 )
&rst
ixpk= 32, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45,
igr1= 710, 711, 710, 711,
igr2= 714, 722,
&end
#
# 105 VAL MGY 44 PHE HD 4.00 (# 33:60 Unique 2.01, 5.77 A)
&rst
ixpk= 33, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55,
igr1=1664,1665,1666,1668,1669,1670,
igr2= 714, 722,
&end
#
# 48 TRP HE1 48 TRP HD1 3.00 (# 34:60 Unique 2.57, 2.57 A)
&rst
ixpk= 34, nxpk= 60, iat= 782, 780, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 49 LYS HN 48 TRP HD1 3.50 (# 35:60 Unique 2.77, 2.92 A)
&rst
ixpk= 35, nxpk= 60, iat= 796, 780, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 100 ILE QD1 48 TRP HD1 5.00 (# 36:60 Unique 3.47, 5.85 A)
&rst
ixpk= 36, nxpk= 60, iat= -1, 780, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1596,1597,1598,
&end
#
# 99 ASP HB+ 48 TRP HD1 4.50 (# 37:60 Unique 2.62, 3.69 A)
&rst
ixpk= 37, nxpk= 60, iat= -1, 780, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1575,1576,
&end
#
# 99 ASP HB- 48 TRP HD1 4.20 (# 38:60 Unique 2.62, 3.69 A)
&rst
ixpk= 38, nxpk= 60, iat= -1, 780, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
igr1=1575,1576,
&end
#
# 124 TYR HE 116 TRP HZ2 5.00 (# 39:60 Unique 2.99, 5.47 A)
&rst
ixpk= 39, nxpk= 60, iat= -1,1820, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1965,1970,
&end
#
# 0 AMB 60-2:40 116 TRP HZ2 4.50 (# 40:60 Single 0.00, 0.00 )
&rst
ixpk= 40, nxpk= 60, iat= -1,1820, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31,
igr1=1904,1905,1906,1908,1909,1910,1904,1905,1906,1908,
1909,1910,
&end
#
# 120 LEU MDY 79 TYR HD 7.50 (# 41:60 Unique 5.91, 9.45 A)
&rst
ixpk= 41, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.35, r4=11.85,
igr1=1904,1905,1906,1908,1909,1910,
igr2=1285,1294,
&end
#
# 82 VAL MGX 93 TYR HD 6.50 (# 42:60 Unique 1.97, 6.26 A)
&rst
ixpk= 42, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.84, r4=10.34,
igr1=1335,1336,1337,1339,1340,1341,
igr2=1482,1491,
&end
#
# 94 THR HB 79 TYR HD 5.00 (# 43:60 Unique 2.05, 4.45 A)
&rst
ixpk= 43, nxpk= 60, iat=1499, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1285,1294,
&end
#
# 0 AMB 60-2:45 79 TYR HD 6.00 (# 45:60 Single 0.00, 0.00 )
&rst
ixpk= 45, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06,
igr1=1262,1300,
igr2=1285,1294,
&end
#
# 79 TYR HA 79 TYR HD 4.20 (# 46:60 Unique 3.14, 3.70 A)
&rst
ixpk= 46, nxpk= 60, iat=1279, -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
igr2=1285,1294,
&end
#
# 96 LYS HN 79 TYR HD 5.00 (# 48:60 Unique 5.64, 6.76 A)
&rst
ixpk= 48, nxpk= 60, iat=1519, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1285,1294,
&end
#
# 93 TYR HN 93 TYR HD 5.00 (# 49:60 Unique 1.94, 3.51 A)
&rst
ixpk= 49, nxpk= 60, iat=1474, -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr2=1482,1491,
&end
#
# 0 AMB 60-2:50 93 TYR HD 7.00 (# 50:60 Single 0.00, 0.00 )
&rst
ixpk= 50, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.82, r4= 9.32,
igr1=1355,1345,
igr2=1482,1491,
&end
#
# 94 THR HN 93 TYR HD 6.00 (# 51:60 Unique 4.49, 4.99 A)
&rst
ixpk= 51, nxpk= 60, iat=1495, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr2=1482,1491,
&end
#
# 73 GLU HB- 79 TYR HE 5.00 (# 52:60 Unique 2.16, 6.05 A)
&rst
ixpk= 52, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,
igr1=1185,1186,
igr2=1287,1292,
&end
#
# 0 AMB 60-2:53 0 AMB 60-1:53 6.00 (# 53:60 Double 0.00, 0.00 )
&rst
ixpk= 53, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.52, r4=10.02,
igr1=1239,1240, 543, 544,
igr2=1287,1292, 549, 554,
&end
#
# 93 TYR HE 93 TYR HD 4.50 (# 54:60 Unique 2.46, 3.69 A)
&rst
ixpk= 54, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
igr1=1484,1489,
igr2=1482,1491,
&end
#
# 84 ASP HN 93 TYR HE 6.00 (# 55:60 Unique 2.46, 4.50 A)
&rst
ixpk= 55, nxpk= 60, iat=1355, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23,
igr2=1484,1489,
&end
#
# 93 TYR HN 93 TYR HE 6.50 (# 56:60 Unique 3.91, 4.93 A)
&rst
ixpk= 56, nxpk= 60, iat=1474, -1, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,
igr2=1484,1489,
&end
#
# 93 TYR HB- 93 TYR HE 6.00 (# 57:60 Unique 4.62, 5.05 A)
&rst
ixpk= 57, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06,
igr1=1478,1479,
igr2=1484,1489,
&end
#
# 82 VAL MGX 93 TYR HE 7.50 (# 58:60 Unique 2.65, 7.42 A)
&rst
ixpk= 58, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3=11.35, r4=11.85,
igr1=1335,1336,1337,1339,1340,1341,
igr2=1484,1489,
&end
#
# 97 LEU MDY 116 TRP HD1 5.00 (# 59:60 Unique 2.31, 5.33 A)
&rst
ixpk= 59, nxpk= 60, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24,
igr1=1550,1551,1552,1554,1555,1556,
&end
#
# 78 MET HG- 116 TRP HD1 5.00 (# 60:60 Unique 2.15, 5.30 A)
&rst
ixpk= 60, nxpk= 60, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1=1267,1268,
&end
#
# 0 AMB 60-2:61 116 TRP HD1 5.00 (# 61:60 Single 0.00, 0.00 )
&rst
ixpk= 61, nxpk= 60, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
igr1=1264,1265,1548,
&end
#
# 120 LEU MDY 116 TRP HD1 6.00 (# 62:60 Unique 3.73, 6.48 A)
&rst
ixpk= 62, nxpk= 60, iat= -1,1815, r1= 1.30, r2= 1.80, r3= 8.09, r4= 8.59,
igr1=1904,1905,1906,1908,1909,1910,
&end
#
# 116 TRP HE1 116 TRP HD1 4.20 (# 63:60 Unique 2.57, 2.57 A)
&rst
ixpk= 63, nxpk= 60, iat=1817,1815, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end
#
# 126 PHE HN 124 TYR HD 4.00 (# 64:60 Unique 1.84, 3.64 A)
&rst
ixpk= 64, nxpk= 60, iat=1998, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2=1963,1972,
&end
#
# 125 LYS HN 124 TYR HD 4.00 (# 65:60 Unique 1.88, 3.26 A)
&rst
ixpk= 65, nxpk= 60, iat=1976, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2=1963,1972,
&end
#
# 124 TYR HA 124 TYR HD 4.50 (# 66:60 Unique 1.89, 4.06 A)
&rst
ixpk= 66, nxpk= 60, iat=1957, -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr2=1963,1972,
&end
#
# 119 TRP HA 124 TYR HD 5.50 (# 67:60 Unique 5.93, 7.31 A)
&rst
ixpk= 67, nxpk= 60, iat=1873, -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
igr2=1963,1972,
&end
#
# 125 LYS HA 124 TYR HD 5.70 (# 68:60 Unique 3.35, 4.86 A)
&rst
ixpk= 68, nxpk= 60, iat=1978, -1, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,
igr2=1963,1972,
&end
#
# 44 PHE HD 44 PHE HE 4.00 (# 69:60 Unique 2.46, 3.69 A)
&rst
ixpk= 69, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54,
igr1= 714, 722,
igr2= 716, 720,
&end
#
# 65 VAL MGX 44 PHE HE 4.00 (# 70:60 Unique 1.99, 4.35 A)
&rst
ixpk= 70, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55,
igr1=1080,1081,1082,1084,1085,1086,
igr2= 716, 720,
&end
#
# 0 AMB 60-2:71 44 PHE HE 4.00 (# 71:60 Single 0.00, 0.00 )
&rst
ixpk= 71, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98,
igr1=1779,1780,1781,1664,1665,1666,1668,1669,1670,
igr2= 716, 720,
&end
#
# 0 AMB 60-2:72 44 PHE HE 4.00 (# 72:60 Single 0.00, 0.00 )
&rst
ixpk= 72, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89,
igr1=1776,1777,1078,
igr2= 716, 720,
&end
#
# 102 ALA MB 44 PHE HE 5.00 (# 73:60 Unique 2.39, 5.53 A)
&rst
ixpk= 73, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24,
igr1=1621,1622,1623,
igr2= 716, 720,
&end
#
# 0 AMB 60-2:74 119 TRP HZ2 4.00 (# 74:60 Single 0.00, 0.00 )
&rst
ixpk= 74, nxpk= 60, iat= -1,1884, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30,
igr1=2006,2014, 507,
&end
#
# 124 TYR HB- 124 TYR HD 3.50 (# 76:60 Unique 2.30, 3.06 A)
&rst
ixpk= 76, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1959,1960,
igr2=1963,1972,
&end
#
# 124 TYR HB+ 124 TYR HD 3.50 (# 77:60 Unique 2.30, 3.06 A)
&rst
ixpk= 77, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1=1959,1960,
igr2=1963,1972,
&end
#
# 126 PHE HE 126 PHE HD 4.20 (# 78:60 Unique 2.46, 3.69 A)
&rst
ixpk= 78, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79,
igr1=2008,2012,
igr2=2006,2014,
&end
#
# 93 TYR HB- 48 TRP HH2 4.50 (# 81:60 Unique 2.22, 2.97 A)
&rst
ixpk= 81, nxpk= 60, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
igr1=1478,1479,
&end
#
# 0 AMB 60-2:82 48 TRP HH2 6.00 (# 82:60 Single 0.00, 0.00 )
&rst
ixpk= 82, nxpk= 60, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06,
igr1=1478,1479,1532,1533,
&end
#
# 48 TRP HZ3 48 TRP HH2 3.00 (# 83:60 Unique 2.44, 2.44 A)
&rst
ixpk= 83, nxpk= 60, iat= 789, 787, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 48 TRP HZ2 48 TRP HH2 3.00 (# 84:60 Unique 2.46, 2.46 A)
&rst
ixpk= 84, nxpk= 60, iat= 785, 787, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end
#
# 48 TRP HA 48 TRP HD1 3.50 (# 85:60 Unique 2.56, 2.74 A)
&rst
ixpk= 85, nxpk= 60, iat= 774, 780, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end
#
# 35 TYR HA 35 TYR HD 4.00 (# 91:60 Unique 2.11, 3.68 A)
&rst
ixpk= 91, nxpk= 60, iat= 562, -1, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99,
igr2= 568, 577,
&end
#
# 35 TYR HB- 35 TYR HD 3.50 (# 92:60 Unique 2.31, 3.05 A)
&rst
ixpk= 92, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 564, 565,
igr2= 568, 577,
&end
#
# 35 TYR HB+ 35 TYR HD 3.50 (# 93:60 Unique 2.31, 3.05 A)
&rst
ixpk= 93, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
igr1= 564, 565,
igr2= 568, 577,
&end
#
# 0 AMB 60-2:94 35 TYR HD 7.00 (# 94:60 Single 0.00, 0.00 )
&rst
ixpk= 94, nxpk= 60, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.44, r4= 9.94,
igr1= 588, 604, 605,
igr2= 568, 577,
&end
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