NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
476182 | 1tf3 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# # 1 MET HA 1 MET QB 3.00 (# noech.upl:3.00) &rst iat= 4, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, rk2=20.0, rk3=20.0, ir6=1, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 6, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 1 MET HA 1 MET QG 5.00 (# noech.upl:5.00) &rst iat= 4, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 1 MET QB 1 MET QG 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 6, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HA 2 LYS HB+ 2.50 (# noech.upl:2.50) &rst iat= 23, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 25, 26, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HA 2 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat= 23, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 28, 29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HA 2 LYS HG- 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 23, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 28, 29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HA 2 LYS QD 5.00 (# noech.upl:5.00) &rst iat= 23, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 31, 32, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HB+ 2 LYS QD 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 25, 26, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 31, 32, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HG+ 2 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 28, 29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 34, 35, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HG- 2 LYS QD 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 28, 29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 31, 32, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HG- 2 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 28, 29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 34, 35, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS QD 2 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 31, 32, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 34, 35, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HA 3 ARG H 3.00 (# noenh_750.upl:3.00) &rst iat= 23, 43, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 2 LYS HA 3 ARG QD 4.00 (# noech.upl:4.00) &rst iat= 23, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 LYS HG- 4 TYR H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 67, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 28, 29, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG H 3 ARG HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 43, 47, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 ARG H 3 ARG HG+ 4.00 (# noenh_750.upl:4.00) &rst iat= 43, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HA 3 ARG HB2 3.00 (# noech.upl:3.00) &rst iat= 45, 47, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 3 ARG HA 3 ARG HG+ 4.00 (# noech.upl:4.00) &rst iat= 45, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HA 3 ARG HG- 5.00 (# noech.upl:5.00) &rst iat= 45, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HA 3 ARG QD 3.00 (# noech.upl:5.00,noech_750.upl:3.00) &rst iat= 45, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB2 3 ARG HG+ 2.50 (# noech.upl:2.50) &rst iat= 47, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB2 3 ARG HG- 2.50 (# noech.upl:2.50) &rst iat= 47, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB2 3 ARG QD 3.00 (# noech.upl:3.00) &rst iat= 47, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB3 3 ARG HG+ 2.50 (# noech.upl:2.50) &rst iat= 48, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB3 3 ARG HG- 2.50 (# noech.upl:2.50) &rst iat= 48, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB3 3 ARG QD 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 48, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HG+ 3 ARG QD 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HG- 3 ARG QD 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HA 4 TYR H 4.00 (# noenh_750.upl:4.00) &rst iat= 45, 67, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 ARG HA 4 TYR HB2 5.00 (# noech.upl:5.00) &rst iat= 45, 71, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 ARG HB2 4 TYR H 5.00 (# noenh_750.upl:5.00) &rst iat= 47, 67, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 ARG HB3 14 ALA MB 3.00 (# noech.upl:3.00) &rst iat= 48, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG QD 14 ALA MB 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 53, 54, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HB2 15 TYR HA 5.50 (# noech.upl:5.50) &rst iat= 47, 209, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 ARG HG- 15 TYR HB3 5.00 (# noech.upl:5.00) &rst iat= -1, 212, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 50, 51, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 ARG HA 16 ASN HA 4.00 (# noech.upl:4.00) &rst iat= 45, 230, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 3 ARG HA 16 ASN HB2 5.00 (# noech_750.upl:5.00) &rst iat= 45, 232, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 3 ARG HA 16 ASN HB3 5.00 (# noech_750.upl:5.00) &rst iat= 45, 233, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 TYR H 4 TYR HB2 5.00 (# noenh_750.upl:5.00) &rst iat= 67, 71, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 TYR H 4 TYR HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 67, 72, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 4 TYR H 4 TYR HD 4.00 (# noenh_750.upl:4.00) &rst iat= 67, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HA 4 TYR HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 69, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HA 4 TYR HE 5.00 (# aromatic_750.upl:5.00) &rst iat= 69, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HB2 4 TYR HD 5.00 (# noech.upl:5.00,aromatic_750.upl:5.00) &rst iat= 71, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HB3 4 TYR HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= 72, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HA 5 ILE H 3.00 (# noenh_750.upl:3.00) &rst iat= 69, 88, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 4 TYR H 16 ASN H 5.00 (# noenh_750.upl:5.00) &rst iat= 67, 228, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 4 TYR HD 16 ASN HA 4.00 (# noech.upl:4.00) &rst iat= -1, 230, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HD 17 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 242, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HE 17 LYS HA 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, 244, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HD 18 ASN HA 5.00 (# noech.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, 266, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HE 18 ASN HA 5.00 (# noech.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, 266, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HE 18 ASN HB2 4.00 (# noech.upl:4.00,aromatic_750.upl:5.00) &rst iat= -1, 268, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HE 18 ASN HB3 5.00 (# noech.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, 269, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HA 21 LEU MDX 5.00 (# noech.upl:5.00) &rst iat= 69, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HB2 21 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 71, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HB2 21 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 71, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HB3 21 LEU MDX 4.00 (# noech.upl:4.00) &rst iat= 72, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HD 21 LEU MDX 4.00 (# aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 75, 84, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HE 21 LEU MDX 5.50 (# aromatic_750.upl:5.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.65, r4= 8.15, igr1= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 4 TYR HE 112 DG H3' 4.50 (# sfnoe.upl:4.50) &rst iat= -1,2006, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 77, 82, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 5 ILE HB 4.00 (# noenh_750.upl:4.00) &rst iat= 88, 92, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 5 ILE H 5 ILE HG1+ 4.00 (# noenh_750.upl:4.00) &rst iat= 88, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 5 ILE HG1- 4.00 (# noenh_750.upl:4.00) &rst iat= 88, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 5 ILE MG2 4.00 (# noenh_750.upl:4.00) &rst iat= 88, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 5 ILE HB 4.00 (# noech.upl:4.00) &rst iat= 90, 92, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 5 ILE HA 5 ILE HG1+ 4.00 (# noech.upl:4.00) &rst iat= 90, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 5 ILE HG1- 3.00 (# noech.upl:3.00) &rst iat= 90, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 5 ILE MG2 3.00 (# noech.upl:3.00) &rst iat= 90, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HB 5 ILE HG1+ 3.00 (# noech.upl:3.00) &rst iat= 92, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HB 5 ILE HG1- 3.00 (# noech.upl:3.00) &rst iat= 92, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HB 5 ILE MD1 3.00 (# noech.upl:3.00) &rst iat= 92, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 101, 102, 103, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HB 5 ILE MG2 2.50 (# noech.upl:2.50) &rst iat= 92, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1+ 5 ILE MD1 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.29, r4= 3.79, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 101, 102, 103, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1+ 5 ILE MG2 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1- 5 ILE MD1 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.29, r4= 3.79, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 101, 102, 103, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1- 5 ILE MG2 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.29, r4= 3.79, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 6 CYS H 3.00 (# noenh_750.upl:3.00) &rst iat= 90, 107, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 5 ILE HB 6 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= 92, 107, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 5 ILE HG1+ 6 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 107, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 6 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 107, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 12 GLY HA- 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 182, 183, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 14 ALA HA 3.00 (# noech.upl:3.00) &rst iat= 90, 199, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 5 ILE HA 14 ALA MB 3.00 (# noech.upl:3.00) &rst iat= 90, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1+ 14 ALA HA 5.00 (# noech.upl:5.00) &rst iat= -1, 199, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1+ 14 ALA MB 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1- 14 ALA HA 5.00 (# noech.upl:5.00) &rst iat= -1, 199, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1- 14 ALA MB 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 98, 99, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MD1 14 ALA HA 5.00 (# noech.upl:5.00) &rst iat= -1, 199, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 101, 102, 103, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MD1 14 ALA MB 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1= 101, 102, 103, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 14 ALA HA 4.00 (# noech.upl:4.00) &rst iat= -1, 199, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 14 ALA MB 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 21 LEU MDY 4.00 (# noenh_750.upl:4.00) &rst iat= 88, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 21 LEU MDY 4.00 (# noech.upl:4.00) &rst iat= 90, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 21 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51, igr1= 94, 95, 96, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS H 6 CYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 107, 109, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 CYS H 6 CYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 107, 111, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 CYS H 6 CYS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 107, 112, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 CYS HA 6 CYS HB2 3.00 (# noech.upl:3.00) &rst iat= 109, 111, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 6 CYS HA 6 CYS HB3 3.00 (# noech.upl:3.00) &rst iat= 109, 112, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 6 CYS HA 7 SER H 3.00 (# noenh_750.upl:3.00) &rst iat= 109, 117, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 6 CYS HA 8 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= 109, 128, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 CYS HA 13 ALA MB 5.00 (# noech.upl:5.00) &rst iat= 109, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HB2 13 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= 111, 187, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 CYS HB2 13 ALA MB 3.00 (# noech.upl:3.00) &rst iat= 111, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HB3 13 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= 112, 187, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 CYS HB3 13 ALA MB 3.00 (# noech.upl:3.00) &rst iat= 112, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 6 CYS H 14 ALA HA 5.00 (# noenh_750.upl:5.00) &rst iat= 107, 199, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 CYS H 21 LEU MDY 4.00 (# noenh_750.upl:4.00) &rst iat= 107, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HA 21 LEU MDX 4.00 (# noech.upl:4.00) &rst iat= 109, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HA 21 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 109, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HB2 21 LEU MDY 4.00 (# noech.upl:4.00) &rst iat= 111, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HB3 21 LEU MDX 4.00 (# noech.upl:4.00) &rst iat= 112, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HB3 21 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= 112, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 6 CYS HA 24 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 109, 383, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 CYS HB2 24 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 111, 383, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 CYS HA 25 LEU HG 5.00 (# noech_750.upl:5.00) &rst iat= 109, 394, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 6 CYS HA 25 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 109, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 7 SER HA 7 SER HB+ 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 119, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 SER HA 7 SER HB- 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 119, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 SER H 8 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 117, 128, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 7 SER HA 8 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 119, 128, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 7 SER H 25 LEU MDX 4.00 (# noenh_750.upl:4.00) &rst iat= 117, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 7 SER H 25 LEU MDY 3.00 (# noenh_750.upl:3.00) &rst iat= 117, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 7 SER HA 25 LEU MDX 5.00 (# noech_750.upl:5.00) &rst iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 7 SER HA 25 LEU MDY 5.00 (# noech_750.upl:5.00) &rst iat= 119, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 7 SER HB+ 25 LEU MDX 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.78, r4= 7.28, igr1= 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 8 PHE H 8 PHE HA 4.00 (# noenh_750.upl:4.00) &rst iat= 128, 130, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 8 PHE H 8 PHE HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 128, 132, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 8 PHE H 8 PHE HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 128, 133, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 8 PHE H 8 PHE HD 4.00 (# noenh_750.upl:4.00) &rst iat= 128, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 136, 144, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HA 8 PHE HB2 3.00 (# noech.upl:3.00) &rst iat= 130, 132, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 8 PHE HA 8 PHE HB3 3.00 (# noech.upl:3.00) &rst iat= 130, 133, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 8 PHE HA 8 PHE HD 4.00 (# noech.upl:4.00,noech_750.upl:4.00,aromatic_750.upl:5.00) &rst iat= 130, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 136, 144, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HB2 8 PHE HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= 132, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 136, 144, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HB3 8 PHE HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= 133, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 136, 144, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HA 9 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= 130, 148, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 8 PHE HB3 11 CYS HB2 5.00 (# noech.upl:5.00) &rst iat= 133, 174, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PHE HB3 11 CYS HB3 5.00 (# noech.upl:5.00) &rst iat= 133, 175, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PHE HE 25 LEU MDY 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 138, 142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HB2 28 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= 132, 449, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PHE HB3 28 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= 133, 449, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PHE HD 29 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 136, 144, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HE 29 THR MG2 4.00 (# noech_750.upl:4.00,aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.17, r4= 5.67, igr1= 138, 142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 PHE HZ 29 THR HA 5.00 (# aromatic_750.upl:5.00) &rst iat= 140, 458, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 PHE HZ 29 THR MG2 3.00 (# noech.upl:3.00) &rst iat= 140, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 ALA H 9 ALA HA 5.00 (# noenh_750.upl:5.00) &rst iat= 148, 150, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 9 ALA H 9 ALA MB 4.00 (# noenh_750.upl:4.00) &rst iat= 148, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 152, 153, 154, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 ALA HA 9 ALA MB 2.50 (# noech.upl:2.50) &rst iat= 150, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 152, 153, 154, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 ALA HA 10 ASP H 4.00 (# noenh_750.upl:4.00) &rst iat= 150, 158, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 9 ALA MB 10 ASP H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 158, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 152, 153, 154, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 ALA MB 10 ASP HB+ 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 152, 153, 154, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 162, 163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 10 ASP H 10 ASP HA 3.00 (# noenh_750.upl:3.00) &rst iat= 158, 160, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 10 ASP H 10 ASP HB- 4.00 (# noenh_750.upl:4.00) &rst iat= 158, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 162, 163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 10 ASP HA 10 ASP HB+ 3.00 (# noech.upl:3.00) &rst iat= 160, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 162, 163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 10 ASP HA 10 ASP HB- 2.50 (# noech.upl:2.50) &rst iat= 160, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 162, 163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 10 ASP H 11 CYS H 3.00 (# noenh_750.upl:3.00) &rst iat= 158, 170, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 10 ASP HA 11 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 160, 170, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 CYS H 11 CYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 170, 172, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 CYS H 11 CYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 170, 174, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 CYS H 11 CYS HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 170, 175, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 11 CYS HA 11 CYS HB2 3.00 (# noech.upl:3.00) &rst iat= 172, 174, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 11 CYS HA 11 CYS HB3 3.00 (# noech.upl:3.00) &rst iat= 172, 175, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 11 CYS H 12 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 170, 180, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 CYS HB2 12 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 174, 180, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 CYS HB3 12 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 175, 180, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 CYS H 13 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= 170, 187, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 CYS H 28 HIS HE1 5.00 (# noenh_750.upl:5.00) &rst iat= 170, 449, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 CYS HB2 28 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= 174, 449, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 11 CYS HB3 28 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= 175, 449, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 12 GLY H 12 GLY HA+ 3.00 (# noenh_750.upl:3.00) &rst iat= 180, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 182, 183, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 12 GLY H 13 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= 180, 187, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 12 GLY HA- 13 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 187, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 182, 183, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA H 13 ALA HA 3.00 (# noenh_750.upl:3.00) &rst iat= 187, 189, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 13 ALA H 13 ALA MB 3.00 (# noenh_750.upl:3.00) &rst iat= 187, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA HA 13 ALA MB 2.50 (# noech.upl:2.50) &rst iat= 189, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA H 14 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= 187, 197, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 ALA H 14 ALA MB 5.00 (# noenh_750.upl:5.00) &rst iat= 187, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA HA 14 ALA H 3.00 (# noenh_750.upl:3.00) &rst iat= 189, 197, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 13 ALA HA 14 ALA HA 5.00 (# noech.upl:5.00) &rst iat= 189, 199, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 ALA HA 14 ALA MB 5.00 (# noech.upl:5.00) &rst iat= 189, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA MB 14 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 197, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA MB 15 TYR HD 5.00 (# noech.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA MB 15 TYR HE 3.00 (# noech.upl:3.00,aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr1= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 217, 222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA MB 21 LEU MDY 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 13 ALA MB 24 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, 383, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 ALA MB 24 HIS HE1 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, 380, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 191, 192, 193, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 ALA H 14 ALA HA 4.00 (# noenh_750.upl:4.00) &rst iat= 197, 199, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 14 ALA H 14 ALA MB 3.00 (# noenh_750.upl:3.00) &rst iat= 197, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 ALA HA 14 ALA MB 2.50 (# noech.upl:2.50) &rst iat= 199, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 ALA H 15 TYR HD 5.00 (# noenh_750.upl:5.00) &rst iat= 197, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 ALA HA 15 TYR H 3.00 (# noenh_750.upl:3.00) &rst iat= 199, 207, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 14 ALA MB 15 TYR H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 207, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 201, 202, 203, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR H 15 TYR HD 4.00 (# noenh_750.upl:4.00) &rst iat= 207, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HA 15 TYR HB3 5.00 (# noech.upl:5.00) &rst iat= 209, 212, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 15 TYR HA 15 TYR HD 4.00 (# noech.upl:5.00,aromatic_750.upl:4.00) &rst iat= 209, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HB2 15 TYR HD 5.00 (# aromatic_750.upl:5.00) &rst iat= 211, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HB3 15 TYR HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= 212, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HB2 16 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat= 211, 228, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 TYR HB2 17 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 211, 242, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 TYR HB3 17 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 212, 242, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 TYR H 21 LEU HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 207, 328, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 15 TYR HD 21 LEU HA 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, 326, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HD 21 LEU MDY 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HE 21 LEU HA 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, 326, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 217, 222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HE 21 LEU MDY 4.00 (# aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 217, 222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HD 104 DG H2'1 6.00 (# sfnoe.upl:6.0) &rst iat= -1,1756, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr1= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HD 104 DG H3' 4.50 (# sfnoe.upl:4.50) &rst iat= -1,1754, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 215, 224, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 TYR HE 104 DG H3' 4.50 (# sfnoe.upl:4.50) &rst iat= -1,1754, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 217, 222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 ASN HA 16 ASN HB+ 3.00 (# noech.upl:3.00) &rst iat= 230, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 232, 233, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 ASN HA 16 ASN HB- 3.00 (# noech.upl:3.00) &rst iat= 230, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 232, 233, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 ASN H 17 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= 228, 242, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 ASN HD2- 17 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 242, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 237, 238, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS H 17 LYS HA 5.00 (# noenh_750.upl:5.00) &rst iat= 242, 244, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LYS H 17 LYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 242, 246, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 LYS HA 17 LYS HD+ 5.00 (# noech.upl:5.00) &rst iat= 244, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HB3 17 LYS HG+ 4.00 (# noech.upl:4.00) &rst iat= 247, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 249, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HB3 17 LYS HG- 3.00 (# noech.upl:5.00,noech_750.upl:3.00) &rst iat= 247, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 249, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD+ 17 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 249, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD+ 17 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HG+ 17 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 249, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HG- 17 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 249, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HA 18 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat= 244, 264, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 LYS HB2 19 TRP HD1 5.00 (# aromatic_750.upl:5.00) &rst iat= 246, 286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LYS HB3 19 TRP HD1 5.00 (# aromatic_750.upl:5.00) &rst iat= 247, 286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 LYS H 20 LYS HB- 5.00 (# noenh_750.upl:5.00) &rst iat= 242, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 307, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HB2 20 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 246, 302, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 LYS HD+ 112 DG H2'1 4.00 (# sfnoe.upl:4.00) &rst iat= -1,2008, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD+ 112 DG H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1992, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD- 112 DG H2'1 5.00 (# sfnoe.upl:5.00) &rst iat= -1,2008, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD- 112 DG H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1992, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS QE 112 DG H1' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1989, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS QE 112 DG H8 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1992, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS QD 113 DG H8 5.00 (# sfnoe.upl:6.00,sfnoe.upl:5.00) &rst iat= -1,2025, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 252, 253, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS QE 113 DG H8 5.00 (# sfnoe.upl:5.00) &rst iat= -1,2025, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD2 114 DT H7 5.00 (# sfnoe.upl:5.00) &rst iat= 252, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS HD3 114 DT H7 5.00 (# sfnoe.upl:5.00) &rst iat= 253, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS QE 114 DT H7 4.00 (# sfnoe.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 ASN H 18 ASN HA 5.00 (# noenh_750.upl:5.00) &rst iat= 264, 266, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 ASN H 18 ASN HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 264, 268, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN H 18 ASN HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 264, 269, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HA 18 ASN HB2 4.00 (# noech.upl:4.00) &rst iat= 266, 268, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HA 18 ASN HB3 4.00 (# noech.upl:4.00) &rst iat= 266, 269, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HB2 18 ASN HD2+ 4.00 (# noenh_750.upl:4.00) &rst iat= 268, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 273, 274, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 ASN HB2 18 ASN HD2- 5.00 (# noenh_750.upl:5.00) &rst iat= 268, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 273, 274, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 ASN HB3 18 ASN HD2+ 4.00 (# noenh_750.upl:4.00) &rst iat= 269, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 273, 274, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 ASN HA 21 LEU HB2 5.00 (# noech.upl:5.00) &rst iat= 266, 328, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 18 ASN HA 21 LEU HB3 4.00 (# noech.upl:4.00) &rst iat= 266, 329, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 ASN HA 21 LEU MDX 4.00 (# noech.upl:4.00) &rst iat= 266, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 19 TRP H 19 TRP HA 5.00 (# noenh_750.upl:5.00) &rst iat= 278, 280, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP H 19 TRP HD1 5.00 (# noenh_750.upl:5.00) &rst iat= 278, 286, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HA 19 TRP HB+ 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 280, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HA 19 TRP HB- 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 280, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HA 19 TRP HE3 5.00 (# aromatic_750.upl:5.00) &rst iat= 280, 297, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HB- 19 TRP HD1 5.00 (# noech_750.upl:5.00) &rst iat= -1, 286, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HD1 19 TRP HE1 5.00 (# noenh_750.upl:5.00) &rst iat= 286, 288, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HA 20 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= 280, 302, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HE1 20 LYS HB+ 5.00 (# noenh_750.upl:5.00) &rst iat= 288, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 307, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HE3 20 LYS HA 5.00 (# aromatic_750.upl:5.00) &rst iat= 297, 304, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HA 22 GLN H 5.00 (# noenh_750.upl:5.00) &rst iat= 280, 343, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HA 22 GLN HB2 4.00 (# noech.upl:5.00,noech_750.upl:4.00) &rst iat= 280, 347, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 19 TRP HA 22 GLN QG 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 280, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HE3 23 ALA MB 5.00 (# noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= 297, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HZ3 23 ALA MB 5.00 (# noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= 295, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HA 34 PHE HD 5.00 (# noech_750.upl:5.00) &rst iat= 280, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HH2 104 DG H8 4.00 (# sfnoe.upl:4.00) &rst iat= 293,1740, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 19 TRP HZ3 104 DG H8 3.50 (# sfnoe.upl:3.50) &rst iat= 295,1740, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 TRP HZ2 105 DA H8 5.00 (# sfnoe.upl:5.00) &rst iat= 291,1773, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HD1 113 DG H2'1 5.00 (# sfnoe.upl:5.00) &rst iat= 286,2041, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 19 TRP HB+ 114 DT H7 5.00 (# sfnoe.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HB- 114 DT H7 6.00 (# sfnoe.upl:6.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.31, r4= 7.81, igr1= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HD1 114 DT H7 3.50 (# sfnoe.upl:3.5) &rst iat= 286, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HE1 114 DT H7 5.00 (# sfnoe.upl:5.00) &rst iat= 288, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS H 20 LYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 302, 304, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 LYS H 20 LYS HB- 4.00 (# noenh_750.upl:4.00) &rst iat= 302, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 307, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS H 20 LYS HG+ 5.00 (# noenh_750.upl:5.00) &rst iat= 302, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 309, 310, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS H 20 LYS HG- 4.00 (# noenh_750.upl:4.00) &rst iat= 302, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 309, 310, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HA 20 LYS HG+ 5.00 (# aromatic_750.upl:5.00) &rst iat= 304, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 309, 310, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HA 20 LYS HG- 5.00 (# aromatic_750.upl:5.00) &rst iat= 304, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 309, 310, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HD- 20 LYS HE+ 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 312, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS H 21 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 302, 324, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 LYS HA 21 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 304, 324, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 20 LYS H 22 GLN H 5.00 (# noenh_750.upl:5.00) &rst iat= 302, 343, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 20 LYS HA 23 ALA MB 4.00 (# noech.upl:5.00,noech_750.upl:4.00) &rst iat= 304, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE+ 104 DG H1' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1737, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE+ 104 DG H2'1 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1756, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE+ 104 DG H2'2 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1757, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE+ 104 DG H8 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1740, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE- 104 DG H1' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1737, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE- 104 DG H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1740, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS QD 104 DG H1' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1737, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 312, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS QD 104 DG H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1740, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 312, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS QE 104 DG H3' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1754, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE+ 105 DA H8 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1773, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS HE- 105 DA H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1773, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 315, 316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 LYS QD 105 DA H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1773, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1= 312, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU H 21 LEU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 324, 326, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 LEU H 21 LEU HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 324, 328, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 LEU H 21 LEU HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 324, 329, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 LEU H 21 LEU MDY 4.00 (# noenh_750.upl:4.00) &rst iat= 324, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HA 21 LEU HB3 3.00 (# noech.upl:3.00) &rst iat= 326, 329, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 LEU HA 21 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 326, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HB2 21 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 328, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HB2 21 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 328, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HB3 21 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 329, 331, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 LEU HB3 21 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 329, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HB3 21 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 329, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HG 21 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 331, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HG 21 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 331, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, &end # # 21 LEU H 22 GLN H 4.00 (# noenh_750.upl:4.00) &rst iat= 324, 343, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 LEU H 22 GLN HE2+ 4.00 (# noenh_750.upl:4.00) &rst iat= 324, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 355, 356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HB2 22 GLN H 5.00 (# noenh_750.upl:5.00) &rst iat= 328, 343, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 LEU MDY 22 GLN H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 343, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU MDY 22 GLN HE2+ 4.00 (# noenh_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 355, 356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU MDY 22 GLN HE2- 4.00 (# noenh_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 355, 356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU HA 23 ALA MB 5.00 (# noech_750.upl:5.00) &rst iat= 326, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU H 24 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= 324, 370, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 21 LEU HA 24 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 326, 370, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 LEU HA 24 HIS HB2 4.00 (# noech.upl:4.00) &rst iat= 326, 374, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 LEU HA 24 HIS HB3 4.00 (# noech.upl:4.00) &rst iat= 326, 375, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 21 LEU MDX 24 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 370, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU MDY 24 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 370, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU MDY 24 HIS HB2 4.00 (# noech.upl:4.00) &rst iat= -1, 374, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 LEU MDY 25 LEU MDY 3.00 (# noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 333, 334, 335, 337, 338, 339, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 22 GLN H 22 GLN HA 4.00 (# noenh_750.upl:4.00) &rst iat= 343, 345, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 GLN H 22 GLN HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 343, 347, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 GLN H 22 GLN HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 343, 348, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 GLN H 22 GLN QG 4.00 (# noenh_750.upl:4.00) &rst iat= 343, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HA 22 GLN HB2 3.00 (# noech.upl:3.00) &rst iat= 345, 347, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 GLN HA 22 GLN HB3 3.00 (# noech.upl:3.00) &rst iat= 345, 348, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 GLN HA 22 GLN QG 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 345, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HB2 22 GLN QG 2.50 (# noech.upl:2.50) &rst iat= 347, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HB3 22 GLN QG 2.50 (# noech.upl:2.50) &rst iat= 348, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HE2+ 22 GLN QG 4.00 (# noenh_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 355, 356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HE2- 22 GLN QG 4.00 (# noenh_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 355, 356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN H 23 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= 343, 360, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 GLN HA 23 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= 345, 360, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 GLN HB2 23 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= 347, 360, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 GLN HB2 23 ALA MB 5.00 (# noech_750.upl:5.00) &rst iat= 347, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HB3 23 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat= 348, 360, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 GLN HB3 23 ALA MB 5.00 (# noech_750.upl:5.00) &rst iat= 348, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HE2- 23 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 360, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 355, 356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN QG 23 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 360, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 350, 351, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 GLN H 24 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= 343, 370, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 22 GLN HA 25 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 345, 387, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 22 GLN HA 25 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 345, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HA 25 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 345, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 22 GLN HB3 25 LEU MDX 5.00 (# noech.upl:5.00) &rst iat= 348, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 23 ALA H 23 ALA HA 4.00 (# noenh_750.upl:4.00) &rst iat= 360, 362, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 23 ALA H 23 ALA MB 3.00 (# noenh_750.upl:3.00) &rst iat= 360, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA HA 23 ALA MB 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 362, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA H 24 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 360, 370, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 23 ALA MB 24 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 370, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA MB 24 HIS HB3 5.00 (# noech_750.upl:5.00) &rst iat= -1, 375, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA HA 26 SER HB3 3.00 (# noech.upl:4.00,noech_750.upl:3.00) &rst iat= 362, 411, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 23 ALA HA 46 THR HB 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 362, 709, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 23 ALA HA 46 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 362, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA MB 46 THR HA 5.00 (# noech_750.upl:5.00) &rst iat= -1, 707, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA MB 46 THR HB 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, 709, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA MB 46 THR MG2 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA MB 47 SER HB2 5.00 (# noech_750.upl:5.00) &rst iat= -1, 723, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 ALA MB 47 SER HB3 5.00 (# noech_750.upl:5.00) &rst iat= -1, 724, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 HIS H 24 HIS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 370, 372, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 HIS H 24 HIS HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 370, 374, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 HIS H 24 HIS HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 370, 375, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 HIS HA 24 HIS HB2 4.00 (# noech.upl:4.00) &rst iat= 372, 374, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 HIS HA 24 HIS HB3 3.00 (# noech.upl:3.00) &rst iat= 372, 375, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 24 HIS H 25 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 370, 387, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 HIS HD2 25 LEU HA 4.00 (# noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= 383, 389, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 24 HIS HD2 25 LEU MDX 5.00 (# aromatic_750.upl:5.00) &rst iat= 383, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 24 HIS HD2 25 LEU MDY 3.00 (# aromatic_750.upl:3.00) &rst iat= 383, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 24 HIS HA 27 LYS HD+ 5.00 (# noech.upl:5.00,noech_750.upl:5.00) &rst iat= 372, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 HIS HA 27 LYS HD- 4.00 (# noech_750.upl:4.00) &rst iat= 372, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 HIS HE1 27 LYS HD+ 5.00 (# aromatic_750.upl:5.00) &rst iat= 380, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU H 25 LEU HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 387, 391, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LEU H 25 LEU HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 387, 392, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LEU H 25 LEU HG 4.00 (# noenh_750.upl:4.00) &rst iat= 387, 394, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LEU H 25 LEU MDX 4.00 (# noenh_750.upl:4.00) &rst iat= 387, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU H 25 LEU MDY 5.00 (# noenh_750.upl:5.00) &rst iat= 387, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU H 25 LYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 387, 389, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LEU HA 25 LEU HB2 3.00 (# noech.upl:3.00) &rst iat= 389, 391, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LEU HA 25 LEU HB3 3.00 (# noech.upl:3.00) &rst iat= 389, 392, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LEU HA 25 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 389, 394, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LEU HA 25 LEU MDX 4.00 (# noech_750.upl:4.00) &rst iat= 389, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HA 25 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 389, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HB2 25 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 391, 394, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LEU HB2 25 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 391, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HB2 25 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 391, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HB3 25 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 392, 394, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LEU HB3 25 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 392, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HB3 25 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 392, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HG 25 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 394, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HG 25 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 394, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, &end # # 25 LEU H 26 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 387, 406, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LEU HB2 26 SER H 5.00 (# noenh_750.upl:5.00) &rst iat= 391, 406, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 LEU HB2 26 SER HA 5.00 (# noech_750.upl:5.00) &rst iat= 391, 408, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 LEU HB3 26 SER H 5.00 (# noenh_750.upl:5.00) &rst iat= 392, 406, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 LEU HG 26 SER H 5.00 (# noenh_750.upl:5.00) &rst iat= 394, 406, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 25 LEU MDX 26 SER H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU MDY 26 SER H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 406, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HA 28 HIS HD2 3.00 (# noech_750.upl:3.00,aromatic_750.upl:3.00) &rst iat= 389, 452, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 25 LEU MDY 28 HIS HB2 5.00 (# noech.upl:5.00,noech_750.upl:5.00) &rst iat= -1, 443, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU MDY 28 HIS HD2 4.00 (# noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, 452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LYS HA 28 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 389, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LEU HA 29 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= 389, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HB2 29 THR MG2 4.00 (# noech.upl:4.00) &rst iat= 391, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU HB3 29 THR MG2 4.00 (# noech.upl:4.00,noech_750.upl:5.00) &rst iat= 392, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 LEU MDX 29 THR MG2 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 396, 397, 398, 400, 401, 402, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 SER H 26 SER HA 4.00 (# noenh_750.upl:4.00) &rst iat= 406, 408, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 SER H 26 SER HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 406, 411, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 26 SER HA 26 SER HB3 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 408, 411, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 26 SER H 27 LYS H 3.00 (# noenh_750.upl:3.00) &rst iat= 406, 417, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 26 SER HA 27 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 408, 417, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 SER HA 28 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= 408, 439, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 SER HA 29 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 408, 456, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 SER HA 29 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= 408, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 SER HA 30 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 408, 470, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 SER HA 31 GLU HB+ 4.00 (# noech_750.upl:4.00) &rst iat= 408, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 SER HB2 32 LYS HA 5.00 (# noech_750.upl:5.00) &rst iat= 410, 494, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 26 SER HB3 32 LYS HA 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 411, 494, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 SER HB3 32 LYS HE+ 5.00 (# noech.upl:5.00) &rst iat= 411, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 SER HA 46 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= 408, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 SER HB3 46 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 411, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS H 27 LYS HA 3.00 (# noenh_750.upl:3.00) &rst iat= 417, 419, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 27 LYS H 27 LYS HG+ 4.00 (# noenh_750.upl:4.00) &rst iat= 417, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS H 27 LYS HG- 4.00 (# noenh_750.upl:4.00) &rst iat= 417, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 27 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat= 419, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 27 LYS HG- 4.00 (# noech.upl:4.00) &rst iat= 419, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 27 LYS QB 2.50 (# noech.upl:2.50) &rst iat= 419, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 421, 422, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HD+ 27 LYS HG+ 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HD+ 27 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HD+ 27 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 430, 431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HD- 27 LYS HG+ 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HD- 27 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HD- 27 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 427, 428, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 430, 431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HG+ 27 LYS QB 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 421, 422, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HG+ 27 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 430, 431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HG- 27 LYS QB 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 421, 422, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HG- 27 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 430, 431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS QB 27 LYS QE 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 421, 422, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 430, 431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS H 28 HIS H 3.00 (# noenh_750.upl:3.00) &rst iat= 417, 439, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 27 LYS HA 28 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 419, 439, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 LYS HG- 28 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 439, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 424, 425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS QB 28 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 439, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 421, 422, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 HIS H 28 HIS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 439, 441, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 28 HIS H 28 HIS HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 439, 443, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 28 HIS H 28 HIS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 439, 444, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 28 HIS HA 28 HIS HB2 3.00 (# noech.upl:3.00) &rst iat= 441, 443, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 28 HIS HA 28 HIS HB3 3.00 (# noech.upl:3.00) &rst iat= 441, 444, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 28 HIS HB2 28 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 443, 452, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 HIS H 29 THR H 3.00 (# noenh_750.upl:3.00) &rst iat= 439, 456, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 28 HIS H 29 THR MG2 4.00 (# noenh_750.upl:4.00) &rst iat= 439, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 HIS HB2 29 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 443, 456, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 28 HIS HB2 29 THR MG2 4.00 (# noech_750.upl:4.00) &rst iat= 443, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 HIS HB3 29 THR H 5.00 (# noenh_750.upl:5.00) &rst iat= 444, 456, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 28 HIS HB3 29 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= 444, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 LYS HB2 29 THR MG2 4.00 (# noech.upl:4.00) &rst iat= 443, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 HIS H 30 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 439, 470, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 29 THR H 29 THR HA 4.00 (# noenh_750.upl:4.00) &rst iat= 456, 458, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 29 THR H 29 THR MG2 3.00 (# noenh_750.upl:3.00) &rst iat= 456, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR HA 29 THR HB 2.50 (# noech.upl:2.50) &rst iat= 458, 460, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 29 THR HA 29 THR MG2 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 458, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR HB 29 THR MG2 2.50 (# noech.upl:2.50,noech_750.upl:5.00) &rst iat= 460, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR H 30 GLY H 3.00 (# noenh_750.upl:3.00) &rst iat= 456, 470, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 29 THR HA 30 GLY H 5.00 (# noenh_750.upl:5.00) &rst iat= 458, 470, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 THR H 31 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 456, 477, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 29 THR HB 31 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 460, 477, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 29 THR HB 31 GLU HG+ 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 460, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR HB 31 GLU HG- 5.00 (# noech_750.upl:5.00) &rst iat= 460, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR MG2 31 GLU H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 477, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR MG2 31 GLU HB+ 5.00 (# noech.upl:5.00,noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR MG2 31 GLU HG+ 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 THR MG2 31 GLU HG- 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 462, 463, 464, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 GLY H 30 GLY HA+ 4.00 (# noenh_750.upl:4.00) &rst iat= 470, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 472, 473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 GLY H 30 GLY HA- 3.00 (# noenh_750.upl:3.00) &rst iat= 470, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 472, 473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 GLY H 31 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 470, 477, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 30 GLY HA- 31 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 477, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 472, 473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU H 31 GLU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 477, 479, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 31 GLU H 31 GLU HB+ 4.00 (# noenh_750.upl:4.00) &rst iat= 477, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU H 31 GLU HG+ 4.00 (# noenh_750.upl:4.00) &rst iat= 477, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU H 31 GLU HG- 4.00 (# noenh_750.upl:4.00) &rst iat= 477, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HA 31 GLU HB+ 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 479, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HA 31 GLU HB- 3.00 (# noech.upl:3.00) &rst iat= 479, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HA 31 GLU HG+ 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 479, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HA 31 GLU HG- 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 479, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HB+ 31 GLU HG+ 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HB+ 31 GLU HG- 3.00 (# noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HB- 31 GLU HG+ 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HB- 31 GLU HG- 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 484, 485, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HA 32 LYS H 3.00 (# noenh_750.upl:3.00) &rst iat= 479, 492, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 31 GLU HB+ 32 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 492, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HB+ 33 PRO HD+ 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 GLU HB+ 46 THR MG2 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 481, 482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS H 32 LYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 492, 496, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 LYS H 32 LYS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 492, 497, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 LYS HA 32 LYS HD+ 5.00 (# noech.upl:5.00) &rst iat= 494, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HA 32 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat= 494, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB2 32 LYS HD+ 2.50 (# noech.upl:2.50) &rst iat= 496, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB2 32 LYS HD- 3.00 (# noech.upl:3.00) &rst iat= 496, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB2 32 LYS HG+ 2.50 (# noech.upl:2.50) &rst iat= 496, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB3 32 LYS HD- 2.50 (# noech.upl:2.50) &rst iat= 497, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB3 32 LYS HE- 3.00 (# noech.upl:3.00) &rst iat= 497, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB3 32 LYS HG- 2.50 (# noech.upl:2.50) &rst iat= 497, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HD+ 32 LYS HE+ 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HD+ 32 LYS HE- 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HD+ 32 LYS HG- 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HD- 32 LYS HE+ 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 502, 503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HE- 32 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HA 33 PRO HD+ 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 494, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HA 33 PRO HD- 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 494, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HG+ 33 PRO HD- 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HG- 33 PRO HD+ 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB2 34 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= 496, 528, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 LYS HB3 34 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 497, 528, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 LYS HB2 44 GLY HA- 5.00 (# noech.upl:5.00) &rst iat= 496, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HB3 44 GLY HA- 4.00 (# noech.upl:4.00) &rst iat= 497, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HG+ 44 GLY HA- 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HA 46 THR HA 4.00 (# noech_750.upl:4.00) &rst iat= 494, 707, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 32 LYS HA 46 THR MG2 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 494, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HE+ 46 THR MG2 4.00 (# noech.upl:4.00,noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HE- 46 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HG+ 46 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS HG- 46 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 499, 500, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 LYS QE 102 DG H3' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1688, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 505, 506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HA 33 PRO HB+ 3.00 (# noech.upl:3.00) &rst iat= 524, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HA 33 PRO HB- 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 524, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HA 33 PRO HG- 3.00 (# noech.upl:3.00) &rst iat= 524, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB+ 33 PRO HD- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB- 33 PRO HD+ 4.00 (# noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB- 33 PRO HD- 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB- 33 PRO HG- 3.00 (# noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD- 33 PRO HG- 3.00 (# noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HA 34 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 524, 528, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 33 PRO HB+ 34 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 528, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB- 34 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 528, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB- 34 PHE HD 5.00 (# noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB- 34 PHE HE 5.00 (# noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD- 34 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 528, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HG- 34 PHE HD 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HG- 34 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HB+ 46 THR HA 4.00 (# noech_750.upl:4.00) &rst iat= -1, 707, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 521, 522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD+ 46 THR HA 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, 707, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD+ 46 THR HB 5.00 (# noech_750.upl:5.00) &rst iat= -1, 709, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD+ 46 THR MG2 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD- 46 THR HA 4.00 (# noech_750.upl:4.00) &rst iat= -1, 707, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HD- 46 THR MG2 3.00 (# noech.upl:4.00,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 515, 516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HG+ 46 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HG- 46 THR HA 4.00 (# noech.upl:4.00) &rst iat= -1, 707, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 PRO HG- 46 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 518, 519, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE H 34 PHE HA 4.00 (# noenh_750.upl:4.00) &rst iat= 528, 530, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 PHE H 34 PHE HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 528, 532, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 PHE H 34 PHE HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 528, 533, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 PHE H 34 PHE HD 4.00 (# noenh_750.upl:4.00) &rst iat= 528, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HA 34 PHE HB2 5.00 (# noech.upl:5.00) &rst iat= 530, 532, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 34 PHE HA 34 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 530, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HB2 34 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 532, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HB3 34 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 533, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE H 35 PRO HD- 5.00 (# noenh_750.upl:5.00) &rst iat= 528, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 549, 550, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HA 35 PRO HD+ 3.00 (# noech.upl:3.00) &rst iat= 530, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 549, 550, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HA 35 PRO HD- 3.00 (# noech.upl:3.00) &rst iat= 530, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 549, 550, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE H 45 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 528, 685, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 PHE HD 46 THR HA 5.00 (# noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, 707, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HD 47 SER HA 5.00 (# noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= -1, 721, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HE 47 SER HA 4.00 (# noech.upl:5.00,noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, 721, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HD 48 LEU MDY 4.00 (# noech_750.upl:4.00,aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HE 48 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 730, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HE 48 LEU MDX 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.96, r4= 7.46, igr1= 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HE 48 LEU MDY 4.00 (# noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HA 51 LEU MDX 5.00 (# noech.upl:5.00) &rst iat= 530, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HB2 51 LEU MDX 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 532, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HB3 51 LEU MDX 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 533, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 34 PHE HD 51 LEU MDX 4.00 (# noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 536, 544, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HA 35 PRO HB+ 4.00 (# noech.upl:4.00) &rst iat= 558, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 555, 556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HA 35 PRO HB- 4.00 (# noech.upl:4.00) &rst iat= 558, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 555, 556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HA 35 PRO HD- 4.00 (# noech.upl:4.00) &rst iat= 558, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 549, 550, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HB+ 35 PRO HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 555, 556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 552, 553, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HD+ 35 PRO HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 549, 550, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 552, 553, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HD- 35 PRO HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 549, 550, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 552, 553, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HA 36 CYS H 3.00 (# noenh_750.upl:3.00) &rst iat= 558, 562, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 35 PRO HB+ 36 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 555, 556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HB- 36 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 562, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 555, 556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HA 44 GLY HA+ 3.00 (# noech.upl:3.00) &rst iat= 558, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 PRO HA 44 GLY HA- 4.00 (# noech.upl:4.00) &rst iat= 558, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 CYS H 36 CYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 562, 564, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS H 36 CYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 562, 566, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS H 36 CYS HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 562, 567, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 36 CYS HA 36 CYS HB2 3.00 (# noech.upl:3.00) &rst iat= 564, 566, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 36 CYS HA 36 CYS HB3 3.00 (# noech.upl:3.00) &rst iat= 564, 567, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 36 CYS HA 37 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 564, 572, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS HB2 37 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= 566, 572, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 CYS HB3 38 GLU H 5.00 (# noenh_750.upl:5.00) &rst iat= 567, 594, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 CYS H 42 GLU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 562, 643, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS H 43 LYS HB2 5.00 (# noenh_750.upl:5.00) &rst iat= 562, 660, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 CYS HB2 43 LYS HB3 4.00 (# noech.upl:4.00) &rst iat= 566, 661, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS HB3 43 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 567, 656, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS HB3 43 LYS HB2 4.00 (# noech.upl:4.00) &rst iat= 567, 660, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 36 CYS HB3 43 LYS HG+ 5.00 (# noech_750.upl:5.00) &rst iat= 567, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 CYS H 44 GLY H 5.00 (# noenh_750.upl:5.00) &rst iat= 562, 678, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 CYS H 44 GLY HA+ 5.00 (# noenh_750.upl:5.00) &rst iat= 562, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 CYS H 44 GLY HA- 4.00 (# noenh_750.upl:4.00) &rst iat= 562, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 CYS H 51 LEU MDY 4.00 (# noenh_750.upl:4.00) &rst iat= 562, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 36 CYS HA 51 LEU MDX 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 564, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 36 CYS HA 51 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 564, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 36 CYS HB2 51 LEU MDY 4.00 (# noech.upl:4.00) &rst iat= 566, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 36 CYS HB3 51 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= 567, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 36 CYS HB2 54 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 566, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 36 CYS HB3 54 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 567, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 37 LYS H 37 LYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 572, 576, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 37 LYS H 37 LYS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 572, 577, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 37 LYS H 37 LYS HG+ 3.00 (# noenh_750.upl:3.00) &rst iat= 572, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HA 37 LYS HB2 3.00 (# noech.upl:3.00) &rst iat= 574, 576, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 37 LYS HA 37 LYS HB3 3.00 (# noech.upl:3.00) &rst iat= 574, 577, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 37 LYS HA 37 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat= 574, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HA 37 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= 574, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HA 37 LYS QD 3.00 (# noech.upl:3.00) &rst iat= 574, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 582, 583, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HB2 37 LYS HG+ 2.50 (# noech.upl:2.50) &rst iat= 576, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HB2 37 LYS HG- 2.50 (# noech.upl:2.50) &rst iat= 576, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HB3 37 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat= 577, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HB3 37 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= 577, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HG+ 37 LYS QD 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 582, 583, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HG+ 37 LYS QE 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 585, 586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS HG- 37 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 585, 586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS QD 37 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 582, 583, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 585, 586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 LYS H 38 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 572, 594, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 37 LYS HA 38 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 574, 594, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 37 LYS HB3 38 GLU H 5.00 (# noenh_750.upl:5.00) &rst iat= 577, 594, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 GLU H 38 GLU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 594, 596, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 38 GLU H 38 GLU HB+ 4.00 (# noenh_750.upl:4.00) &rst iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU H 38 GLU HB- 4.00 (# noenh_750.upl:4.00) &rst iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU H 38 GLU HG- 5.00 (# noenh_750.upl:5.00) &rst iat= 594, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HA 38 GLU HB+ 4.00 (# noech.upl:4.00) &rst iat= 596, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HA 38 GLU HB- 3.00 (# noech.upl:3.00) &rst iat= 596, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HA 38 GLU HG+ 3.00 (# noech.upl:3.00) &rst iat= 596, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HA 38 GLU HG- 4.00 (# noech.upl:4.00) &rst iat= 596, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HB- 38 GLU HG+ 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HB- 38 GLU HG- 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HA 39 GLU H 3.00 (# noenh_750.upl:3.00) &rst iat= 596, 609, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 38 GLU HB+ 39 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 609, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HB- 39 GLU HA 5.00 (# noech.upl:5.00) &rst iat= -1, 611, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HG- 39 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 609, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HB+ 41 CYS HB2 4.00 (# noech_750.upl:4.00) &rst iat= -1, 635, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HB- 41 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 631, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 GLU HB+ 42 GLU H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 641, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 598, 599, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU H 39 GLU HB+ 4.00 (# noenh_750.upl:4.00) &rst iat= 609, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 613, 614, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU H 39 GLU QG 4.00 (# noenh_750.upl:4.00) &rst iat= 609, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 617, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU HA 39 GLU HB+ 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 611, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 613, 614, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU HA 39 GLU QG 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 611, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 617, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU HB+ 39 GLU QG 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 613, 614, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 617, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU HB- 39 GLU QG 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 613, 614, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 617, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU H 40 GLY H 5.00 (# noenh_750.upl:5.00) &rst iat= 609, 624, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 39 GLU HA 40 GLY H 3.00 (# noenh_750.upl:3.00) &rst iat= 611, 624, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 39 GLU HB+ 40 GLY H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 624, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 613, 614, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 GLU HA 41 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= 611, 631, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 GLY H 40 GLY HA+ 5.00 (# noenh_750.upl:5.00) &rst iat= 624, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 626, 627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 GLY H 40 GLY HA- 4.00 (# noenh_750.upl:4.00) &rst iat= 624, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 626, 627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 GLY H 41 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 624, 631, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 40 GLY HA+ 41 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 631, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 626, 627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 GLY HA- 41 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 631, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 626, 627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 CYS H 41 CYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 631, 633, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 41 CYS H 41 CYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 631, 635, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 41 CYS H 41 CYS HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 631, 636, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 41 CYS HA 41 CYS HB2 3.00 (# noech.upl:3.00) &rst iat= 633, 635, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 41 CYS HA 41 CYS HB3 4.00 (# noech.upl:4.00) &rst iat= 633, 636, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 41 CYS HA 42 GLU H 3.00 (# noenh_750.upl:3.00) &rst iat= 633, 641, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 41 CYS HB2 42 GLU H 5.00 (# noenh_750.upl:5.00) &rst iat= 635, 641, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 CYS HB2 58 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= 635, 912, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 41 CYS HB3 58 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= 636, 912, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 42 GLU H 42 GLU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 641, 643, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 42 GLU H 42 GLU HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 641, 646, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 42 GLU H 42 GLU QG 4.00 (# noenh_750.upl:4.00) &rst iat= 641, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 648, 649, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 GLU HA 42 GLU HB2 3.00 (# noech.upl:3.00) &rst iat= 643, 645, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 42 GLU HA 42 GLU HB3 3.00 (# noech.upl:3.00) &rst iat= 643, 646, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 42 GLU HA 42 GLU HG+ 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 643, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 648, 649, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 GLU HA 42 GLU HG- 3.00 (# noech_750.upl:3.00) &rst iat= 643, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 648, 649, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 GLU HA 42 GLU QG 2.50 (# noech.upl:2.50) &rst iat= 643, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 648, 649, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 GLU HB2 42 GLU QG 2.50 (# noech.upl:2.50) &rst iat= 645, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 648, 649, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 GLU H 43 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 641, 656, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 42 GLU HA 43 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= 643, 656, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 LYS H 43 LYS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 656, 658, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 LYS H 43 LYS HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 656, 660, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 LYS H 43 LYS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 656, 661, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 LYS H 43 LYS HG+ 4.00 (# noenh_750.upl:4.00) &rst iat= 656, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HA 43 LYS HB2 4.00 (# noech.upl:4.00) &rst iat= 658, 660, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 LYS HA 43 LYS HB3 3.00 (# noech.upl:3.00) &rst iat= 658, 661, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 LYS HA 43 LYS HG+ 4.00 (# noech.upl:4.00) &rst iat= 658, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HA 43 LYS HG- 4.00 (# noech.upl:4.00) &rst iat= 658, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HA 43 LYS QD 5.00 (# noech.upl:5.00) &rst iat= 658, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 666, 667, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HB3 43 LYS HG+ 2.50 (# noech.upl:2.50) &rst iat= 661, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HB3 43 LYS HG- 2.50 (# noech.upl:2.50) &rst iat= 661, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HB3 43 LYS QE 5.00 (# noech.upl:5.00) &rst iat= 661, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 669, 670, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HD- 43 LYS HG- 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 666, 667, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HD- 43 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 666, 667, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 669, 670, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HG+ 43 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 669, 670, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HG- 43 LYS QE 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 669, 670, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HA 44 GLY H 3.00 (# noenh_750.upl:3.00) &rst iat= 658, 678, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 LYS HB2 44 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 660, 678, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 LYS HB3 44 GLY H 3.00 (# noenh_750.upl:3.00) &rst iat= 661, 678, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 LYS HA 45 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= 658, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 695, 699, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HB3 45 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= 661, 685, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 43 LYS HG- 54 HIS HD2 4.00 (# noech_750.upl:4.00) &rst iat= -1, 854, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS HG- 54 HIS HE1 4.00 (# noech_750.upl:4.00) &rst iat= -1, 851, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 LYS QE 101 DT Q5' 5.00 (# sfnoe.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1= 669, 670, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1633,1634, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 44 GLY H 44 GLY HA+ 4.00 (# noenh_750.upl:4.00) &rst iat= 678, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 44 GLY H 44 GLY HA- 3.00 (# noenh_750.upl:3.00) &rst iat= 678, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 44 GLY H 45 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 678, 685, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 GLY HA+ 45 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 685, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 44 GLY HA- 45 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 685, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 680, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE H 45 PHE HA 5.00 (# noenh_750.upl:5.00) &rst iat= 685, 687, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 PHE H 45 PHE HB2 5.00 (# noenh_750.upl:5.00) &rst iat= 685, 689, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 PHE HA 45 PHE HB2 5.00 (# noech.upl:5.00) &rst iat= 687, 689, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 PHE HA 45 PHE HB3 4.00 (# noech.upl:4.00) &rst iat= 687, 690, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 45 PHE HA 45 PHE HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= 687, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 693, 701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HB2 45 PHE HD 5.00 (# aromatic_750.upl:5.00) &rst iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 693, 701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HB3 45 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 690, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 693, 701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HA 46 THR H 5.00 (# noenh_750.upl:5.00) &rst iat= 687, 705, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 PHE HA 46 THR MG2 5.00 (# noech.upl:5.00,noech_750.upl:5.00) &rst iat= 687, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HB3 46 THR H 5.00 (# noenh_750.upl:5.00) &rst iat= 690, 705, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 PHE HB2 47 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 689, 719, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 45 PHE HB3 47 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 690, 719, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 45 PHE HA 51 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= 687, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HB2 51 LEU HB2 5.00 (# noech.upl:5.00) &rst iat= 689, 788, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 45 PHE HB2 51 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= 689, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HB3 51 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= 690, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HD 51 LEU MDY 4.00 (# noech.upl:5.00,aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 693, 701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HD 101 DT H3' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1655, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 693, 701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HE 101 DT H3' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1655, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 695, 699, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 45 PHE HZ 101 DT H3' 4.50 (# sfnoe.upl:4.50) &rst iat= 697,1655, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 THR H 46 THR MG2 5.00 (# noenh_750.upl:5.00) &rst iat= 705, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 46 THR HA 46 THR HB 3.00 (# noech.upl:4.00,noech_750.upl:3.00) &rst iat= 707, 709, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 46 THR HA 46 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 707, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 46 THR HB 46 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 709, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 711, 712, 713, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 46 THR H 47 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 705, 719, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 46 THR HA 47 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 707, 719, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 46 THR HA 47 SER HB3 5.00 (# noech.upl:5.00) &rst iat= 707, 724, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 SER H 47 SER HB2 5.00 (# noenh_750.upl:5.00) &rst iat= 719, 723, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 SER HA 47 SER HB2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 721, 723, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 47 SER HA 47 SER HB3 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 721, 724, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 47 SER H 48 LEU H 5.00 (# noenh_750.upl:5.00) &rst iat= 719, 730, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 47 SER HA 48 LEU H 3.00 (# noenh_750.upl:3.00) &rst iat= 721, 730, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 47 SER HB2 48 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 723, 730, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 47 SER HB3 48 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 724, 730, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 LEU H 48 LEU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 730, 732, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 LEU H 48 LEU HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 730, 734, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 LEU H 48 LEU HB3 3.00 (# noenh_750.upl:3.00) &rst iat= 730, 735, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 LEU H 48 LEU MDX 4.00 (# noenh_750.upl:4.00) &rst iat= 730, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HA 48 LEU HB2 3.00 (# noech.upl:3.00) &rst iat= 732, 734, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 LEU HA 48 LEU HB3 4.00 (# noech.upl:4.00) &rst iat= 732, 735, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 LEU HA 48 LEU MDX 5.00 (# noech.upl:5.00) &rst iat= 732, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HA 48 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 732, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HB2 48 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 734, 737, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 LEU HB2 48 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 734, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HB2 48 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 734, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HB3 48 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 735, 737, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 48 LEU HB3 48 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 735, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HB3 48 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 735, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HG 48 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 737, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HG 48 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 737, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, &end # # 48 LEU H 49 HIS HB+ 5.00 (# noenh_750.upl:5.00) &rst iat= 730, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 753, 754, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HG 49 HIS HB- 5.00 (# noech_750.upl:5.00) &rst iat= 737, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 753, 754, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 48 LEU HA 51 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 732, 784, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 LEU HA 51 LEU MDX 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 732, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 48 LEU MDX 51 LEU MDX 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 48 LEU MDX 51 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 48 LEU MDY 51 LEU HB3 3.00 (# noech.upl:5.00,noech_750.upl:3.00) &rst iat= -1, 789, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 48 LEU MDY 51 LEU MDX 3.00 (# noech.upl:3.00,noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.69, r4= 5.19, igr1= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 48 LEU MDY 51 LEU MDY 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.81, r4= 8.31, igr1= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 48 LEU MDY 52 THR HA 5.00 (# noech_750.upl:5.00) &rst iat= -1, 805, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 739, 740, 741, 743, 744, 745, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HA 49 HIS HB+ 4.00 (# noech.upl:4.00,noech_750.upl:5.00,aromatic_750.upl:5.00) &rst iat= 751, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 753, 754, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HA 49 HIS HB- 4.00 (# noech_750.upl:4.00,aromatic_750.upl:5.00) &rst iat= 751, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 753, 754, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HA 116 DT H7 5.00 (# sfnoe.upl:5.00) &rst iat= 751, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2123,2124,2125, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HB2 116 DT H7 3.50 (# sfnoe.upl:3.50) &rst iat= 753, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2123,2124,2125, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HB3 116 DT H7 3.50 (# sfnoe.upl:3.50) &rst iat= 754, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2123,2124,2125, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HD2 116 DT H7 4.50 (# sfnoe.upl:4.50) &rst iat= 762, -1, r1= 1.30, r2= 1.80, r3= 5.16, r4= 5.66, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2123,2124,2125, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 HIS HD2 117 DC H5 5.00 (# sfnoe.upl:5.00) &rst iat= 762,2154, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LEU H 51 LEU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 784, 786, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU H 51 LEU HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 784, 788, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU H 51 LEU HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 784, 789, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU H 51 LEU MDX 4.00 (# noenh_750.upl:4.00) &rst iat= 784, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HA 51 LEU HB2 4.00 (# noech.upl:4.00) &rst iat= 786, 788, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU HA 51 LEU HG 4.00 (# noech.upl:4.00) &rst iat= 786, 791, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU HA 51 LEU MDX 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 786, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HA 51 LEU MDY 3.00 (# noech.upl:3.00) &rst iat= 786, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HB2 51 LEU MDX 3.00 (# noech.upl:3.00) &rst iat= 788, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HB2 51 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 788, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HB3 51 LEU HG 3.00 (# noech.upl:3.00) &rst iat= 789, 791, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 51 LEU HB3 51 LEU MDX 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 789, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HG 51 LEU MDX 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 791, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HG 51 LEU MDY 2.50 (# noech.upl:2.50) &rst iat= 791, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, &end # # 51 LEU H 52 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 784, 803, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU HB2 52 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 788, 803, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU HB3 52 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 789, 803, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU HG 52 THR HA 5.00 (# noech_750.upl:5.00) &rst iat= 791, 805, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LEU MDX 52 THR HA 5.00 (# noech.upl:5.00) &rst iat= -1, 805, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 LEU HA 54 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 786, 841, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 LEU HA 54 HIS HB3 5.00 (# noech.upl:5.00) &rst iat= 786, 846, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LEU HA 54 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 786, 854, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 51 LEU MDX 54 HIS HD2 5.00 (# noech_750.upl:5.00) &rst iat= -1, 854, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 LEU MDY 54 HIS HB3 5.00 (# noech.upl:5.00) &rst iat= -1, 846, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 LEU MDY 54 HIS HD 3.00 (# aromatic_750.upl:3.00) &rst iat= -1, 854, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 LEU MDX 55 SER H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 858, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 793, 794, 795, 797, 798, 799, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 THR H 52 THR HA 4.00 (# noenh_750.upl:4.00) &rst iat= 803, 805, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 THR H 52 THR HB 4.00 (# noenh_750.upl:4.00) &rst iat= 803, 807, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 THR H 52 THR MG2 5.00 (# noenh_750.upl:5.00) &rst iat= 803, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 809, 810, 811, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 THR HA 52 THR HB 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= 805, 807, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 52 THR HA 52 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 805, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 809, 810, 811, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 THR HB 52 THR MG2 2.50 (# noech.upl:2.50) &rst iat= 807, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 809, 810, 811, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 THR H 53 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat= 803, 817, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 THR HB 53 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat= 807, 817, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 THR HA 55 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 805, 858, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 53 ARG H 53 ARG HA 4.00 (# noenh_750.upl:4.00) &rst iat= 817, 819, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 53 ARG H 53 ARG HB+ 4.00 (# noenh_750.upl:4.00) &rst iat= 817, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 53 ARG HB- 3.00 (# noenh_750.upl:3.00) &rst iat= 817, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HA 53 ARG HB- 2.50 (# noech.upl:2.50) &rst iat= 819, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HA 53 ARG HG- 4.00 (# noech_750.upl:4.00) &rst iat= 819, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB+ 53 ARG HD- 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB- 53 ARG HD+ 4.00 (# noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB- 53 ARG HG+ 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB- 53 ARG HG- 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD+ 53 ARG HG- 4.00 (# noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 54 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 817, 841, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 53 ARG HB+ 54 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 841, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB- 54 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 841, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HG- 54 HIS HB2 5.00 (# noech_750.upl:5.00) &rst iat= -1, 845, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 LEU HA 54 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 819, 841, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 53 ARG HA 56 LEU HG 5.00 (# noech_750.upl:5.00) &rst iat= 819, 876, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 53 ARG HA 56 LEU MDY 5.00 (# noech_750.upl:5.00) &rst iat= 819, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB- 77 THR HB 5.00 (# noech.upl:5.00) &rst iat= -1,1180, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HB- 77 THR MG2 3.00 (# noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 821, 822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD+ 77 THR MG2 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD- 77 THR MG 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD2 77 THR MG2 4.00 (# noech_750.upl:4.00) &rst iat= 827, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD3 77 THR MG2 4.00 (# noech_750.upl:4.00) &rst iat= 828, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HG+ 77 THR MG2 4.00 (# noech_750.upl:4.00,noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HG- 77 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD+ 101 DT H7 3.50 (# sfnoe.upl:3.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1645,1646,1647, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD- 101 DT H7 5.00 (# sfnoe.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1645,1646,1647, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 HIS H 54 HIS HA 4.00 (# noenh_750.upl:4.00) &rst iat= 841, 843, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 HIS H 54 HIS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 841, 845, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 HIS H 54 HIS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 841, 846, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 HIS HA 54 HIS HB2 3.00 (# noech.upl:3.00) &rst iat= 843, 845, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 54 HIS H 55 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 841, 858, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 HIS HB3 55 SER H 4.00 (# noenh_750.upl:4.00) &rst iat= 846, 858, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 54 HIS HA 57 THR H 5.00 (# noenh_750.upl:5.00) &rst iat= 843, 888, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 HIS HA 57 THR MG2 3.00 (# noech.upl:3.00) &rst iat= 843, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 55 SER H 55 SER HA 3.00 (# noenh_750.upl:3.00) &rst iat= 858, 860, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 55 SER H 56 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= 858, 869, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 55 SER HA 56 LEU H 5.00 (# noenh_750.upl:5.00) &rst iat= 860, 869, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 SER QB 56 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 869, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 862, 863, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 55 SER H 57 THR H 5.00 (# noenh_750.upl:5.00) &rst iat= 858, 888, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 SER HA 58 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 860, 902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 55 SER HA 58 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 860, 915, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 55 SER QB 58 HIS HD2 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, 915, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 862, 863, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU H 56 LEU HA 4.00 (# noenh_750.upl:4.00) &rst iat= 869, 871, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU H 56 LEU HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 869, 873, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 56 LEU H 56 LEU HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 869, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU H 56 LEU MDX 5.00 (# noenh_750.upl:5.00) &rst iat= 869, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU H 56 LEU MDY 5.00 (# noenh_750.upl:5.00) &rst iat= 869, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HA 56 LEU HB2 4.00 (# noech.upl:4.00) &rst iat= 871, 873, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU HA 56 LEU HB3 4.00 (# noech.upl:4.00) &rst iat= 871, 874, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU HA 56 LEU HG 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= 871, 876, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU HA 56 LEU MDX 4.00 (# noech.upl:4.00) &rst iat= 871, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HA 56 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 871, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HB2 56 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 873, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HB2 56 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 873, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HB3 56 LEU HG 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 874, 876, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 56 LEU HB3 56 LEU MDX 2.50 (# noech.upl:2.50) &rst iat= 874, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HB3 56 LEU MDY 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 874, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HG 56 LEU MDX 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 876, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HG 56 LEU MDY 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 876, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, &end # # 56 LEU H 57 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 869, 888, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU H 57 THR MG2 5.00 (# noenh_750.upl:5.00) &rst iat= 869, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HA 57 THR H 5.00 (# noenh_750.upl:5.00) &rst iat= 871, 888, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 LEU HB2 57 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 873, 888, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 LEU HA 59 THR MG2 4.00 (# noech.upl:4.00) &rst iat= 871, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HA 61 GLU HB3 5.00 (# noech_750.upl:5.00) &rst iat= 871, 945, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 LEU HA 61 GLU HG- 4.00 (# noech.upl:4.00) &rst iat= 871, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 61 GLU H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 940, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 61 GLU HA 5.00 (# noech.upl:5.00) &rst iat= -1, 942, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 61 GLU HB2 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, 944, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 61 GLU HB3 4.00 (# noech_750.upl:4.00) &rst iat= -1, 945, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 61 GLU HG- 4.00 (# noech.upl:4.00,noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HB3 76 THR HA 5.00 (# noech_750.upl:5.00) &rst iat= 874,1164, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 56 LEU MDX 76 THR HB 5.00 (# noech.upl:5.00) &rst iat= -1,1166, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 76 THR HA 4.00 (# noech_750.upl:4.00) &rst iat= -1,1164, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU HG 77 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= 876, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 LEU MDY 77 THR HB 5.00 (# noech_750.upl:5.00) &rst iat= -1,1180, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 878, 879, 880, 882, 883, 884, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR H 57 THR HA 3.00 (# noenh_750.upl:3.00) &rst iat= 888, 890, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 57 THR H 57 THR HB 4.00 (# noenh_750.upl:4.00) &rst iat= 888, 892, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 57 THR H 57 THR MG2 4.00 (# noenh_750.upl:4.00) &rst iat= 888, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR HA 57 THR HB 2.50 (# noech.upl:2.50) &rst iat= 890, 892, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 57 THR HA 57 THR MG2 2.50 (# noech.upl:2.50,noech_750.upl:4.00) &rst iat= 890, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR HB 57 THR MG2 3.00 (# noech.upl:3.00) &rst iat= 892, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR H 58 HIS H 3.00 (# noenh_750.upl:3.00) &rst iat= 888, 902, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 57 THR HB 58 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= 892, 902, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 57 THR MG2 58 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 902, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR HA 76 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat= 890, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 76 THR HB 5.00 (# noech_750.upl:5.00) &rst iat= -1,1166, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 99 DG H2'2 6.00 (# sfnoe.upl:6.0) &rst iat= -1,1594, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR HB 100 DA H3' 5.00 (# sfnoe.upl:5.00) &rst iat= 892,1623, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 THR MG2 100 DA H1' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1607, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 100 DA H2'1 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1625, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 100 DA H3' 3.50 (# sfnoe.upl:3.50) &rst iat= -1,1623, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 100 DA H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1610, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 100 DA Q45' 5.00 (# sfnoe.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1604,1601,1602, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 100 DA Q5' 5.00 (# sfnoe.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1601,1602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 57 THR MG2 101 DT H7 6.00 (# sfnoe.upl:6.0,sfnoe.upl:6.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, igr1= 894, 895, 896, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1645,1646,1647, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 58 HIS H 58 HIS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 902, 906, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 HIS H 58 HIS HB3 4.00 (# noenh_750.upl:4.00) &rst iat= 902, 907, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 HIS H 58 HIS HD2 5.00 (# noenh_750.upl:5.00) &rst iat= 902, 915, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 HIS HA 58 HIS HB3 4.00 (# noech.upl:4.00) &rst iat= 904, 907, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 HIS HB3 58 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= 907, 915, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 58 HIS H 59 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 902, 919, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 HIS H 59 THR MG2 5.00 (# noenh_750.upl:5.00) &rst iat= 902, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 58 HIS HB2 59 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 906, 919, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 58 HIS HB2 59 THR MG2 4.00 (# noech.upl:5.00,noech_750.upl:4.00) &rst iat= 906, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 58 HIS HB3 59 THR MG2 4.00 (# noech_750.upl:4.00) &rst iat= 907, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 THR H 59 THR HA 4.00 (# noenh_750.upl:4.00) &rst iat= 919, 921, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 THR H 59 THR MG2 4.00 (# noenh_750.upl:4.00) &rst iat= 919, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 THR HA 59 THR MG2 3.00 (# noech.upl:3.00) &rst iat= 921, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 THR HB 59 THR MG2 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 923, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 THR HA 60 GLY H 4.00 (# noenh_750.upl:4.00) &rst iat= 921, 933, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 THR HB 61 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 923, 940, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 59 THR HB 61 GLU HB3 5.00 (# noech.upl:5.00) &rst iat= 923, 945, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 59 THR HB 61 GLU HG- 3.00 (# noech.upl:4.00,noech_750.upl:3.00) &rst iat= 923, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 THR MG2 61 GLU HG- 5.00 (# noech.upl:5.00,noech_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 925, 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 GLY H 60 GLY HA+ 4.00 (# noenh_750.upl:4.00) &rst iat= 933, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 935, 936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 GLY H 60 GLY HA- 3.00 (# noenh_750.upl:3.00) &rst iat= 933, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 935, 936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 GLY H 61 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= 933, 940, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 60 GLY HA+ 61 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 940, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 935, 936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 GLY HA- 61 GLU H 4.00 (# noenh_750.upl:4.00) &rst iat= -1, 940, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 935, 936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 GLU H 61 GLU HB2 3.00 (# noenh_750.upl:3.00) &rst iat= 940, 944, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLU H 61 GLU HG- 4.00 (# noenh_750.upl:4.00) &rst iat= 940, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 GLU HA 61 GLU HB2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 942, 944, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLU HA 61 GLU HB3 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 942, 945, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLU HA 61 GLU HG- 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= 942, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 GLU HB2 61 GLU HG+ 3.00 (# noech_750.upl:3.00) &rst iat= 944, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 GLU HB2 61 GLU HG- 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 944, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 GLU HB3 61 GLU HG- 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 945, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 947, 948, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 GLU HA 62 LYS H 3.00 (# noenh_750.upl:3.00) &rst iat= 942, 955, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 61 GLU HB3 62 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= 945, 955, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 GLU HB3 63 ASN QD2 4.00 (# noenh_750.upl:4.00) &rst iat= 945, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 986, 987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS H 62 LYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 955, 959, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 62 LYS H 62 LYS HB3 5.00 (# noenh_750.upl:5.00) &rst iat= 955, 960, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LYS HA 62 LYS HB2 3.00 (# noech.upl:3.00) &rst iat= 957, 959, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 62 LYS HA 62 LYS HB3 3.00 (# noech.upl:3.00) &rst iat= 957, 960, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 62 LYS HA 62 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= 957, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HB2 62 LYS HG- 4.00 (# noech.upl:4.00) &rst iat= 959, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HB2 62 LYS QD 2.50 (# noech.upl:2.50) &rst iat= 959, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 965, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HB3 62 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= 960, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HE- 62 LYS QD 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 968, 969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 965, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HG+ 62 LYS QD 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 965, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HA 63 ASN H 3.00 (# noenh_750.upl:3.00) &rst iat= 957, 977, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 62 LYS HB2 63 ASN H 5.00 (# noenh_750.upl:5.00) &rst iat= 959, 977, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LYS HB3 63 ASN H 5.00 (# noenh_750.upl:5.00) &rst iat= 960, 977, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 62 LYS HG- 63 ASN H 5.00 (# noenh_750.upl:5.00) &rst iat= -1, 977, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HA 64 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 957, 991, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 62 LYS HG+ 75 PHE HA 5.00 (# noech.upl:5.00) &rst iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HA 76 THR HA 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= 957,1164, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 62 LYS HA 76 THR MG2 4.00 (# noech.upl:4.00) &rst iat= 957, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HE+ 76 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 968, 969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HE- 76 THR MG2 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 968, 969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HG+ 76 THR HA 4.00 (# noech_750.upl:4.00) &rst iat= -1,1164, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HG+ 76 THR MG2 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS HG- 76 THR MG2 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 962, 963, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS QE 99 DG H3' 4.00 (# sfnoe.upl:4.00) &rst iat= -1,1591, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 968, 969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS QE 99 DG H4' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 968, 969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 LYS QE 99 DG Q5' 4.00 (# sfnoe.upl:4.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 968, 969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1568,1569, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 ASN H 63 ASN HA 3.00 (# noenh_750.upl:3.00) &rst iat= 977, 979, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN H 63 ASN HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 977, 981, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 63 ASN H 63 ASN HB3 5.00 (# noenh_750.upl:5.00) &rst iat= 977, 982, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN H 63 ASN QD2 5.00 (# noenh_750.upl:5.00) &rst iat= 977, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 986, 987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 ASN HA 63 ASN HB2 3.00 (# noech.upl:3.00) &rst iat= 979, 981, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN HA 63 ASN HB3 3.00 (# noech.upl:3.00) &rst iat= 979, 982, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 63 ASN HB2 63 ASN QD2 4.00 (# noenh_750.upl:4.00) &rst iat= 981, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 986, 987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 ASN HB3 63 ASN QD2 4.00 (# noenh_750.upl:4.00) &rst iat= 982, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 986, 987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 ASN H 64 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 977, 991, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 63 ASN HB2 64 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= 981, 991, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 63 ASN HB2 64 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= 981, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1001,1005, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 ASN HA 75 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= 979,1142, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 PHE H 64 PHE HA 5.00 (# noenh_750.upl:5.00) &rst iat= 991, 993, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 PHE H 64 PHE HB2 4.00 (# noenh_750.upl:4.00) &rst iat= 991, 995, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 PHE H 64 PHE HB3 5.00 (# noenh_750.upl:5.00) &rst iat= 991, 996, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 64 PHE H 64 PHE HD 3.00 (# noenh_750.upl:3.00,noenh_750.upl:5.00) &rst iat= 991, -1, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HA 64 PHE HB2 4.00 (# noech.upl:4.00) &rst iat= 993, 995, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 PHE HA 64 PHE HB3 3.00 (# noech.upl:3.00) &rst iat= 993, 996, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 64 PHE HA 64 PHE HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= 993, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HA 64 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= 993, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1001,1005, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HB2 64 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 995, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HB3 64 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat= 996, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HA 65 THR H 3.00 (# noenh_750.upl:3.00) &rst iat= 993,1011, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 64 PHE HB3 65 THR H 4.00 (# noenh_750.upl:4.00) &rst iat= 996,1011, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 PHE H 75 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat= 991,1142, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 PHE HD 77 THR HA 4.00 (# noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1,1178, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HE 77 THR HA 4.00 (# noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1,1178, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1=1001,1005, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HD 78 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1190, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HE 78 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1190, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1=1001,1005, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HD 81 MET ME 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 999,1007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 PHE HE 81 MET ME 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1001,1005, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR H 65 THR HA 4.00 (# noenh_750.upl:4.00) &rst iat=1011,1013, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 65 THR H 65 THR HB 4.00 (# noenh_750.upl:4.00) &rst iat=1011,1015, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 65 THR H 65 THR MG2 4.00 (# noenh_750.upl:4.00) &rst iat=1011, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HA 65 THR HB 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1013,1015, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 65 THR HA 65 THR MG2 3.00 (# noech.upl:3.00) &rst iat=1013, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HB 65 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1015, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HA 66 CYS H 3.00 (# noenh_750.upl:3.00) &rst iat=1013,1025, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 65 THR HB 66 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat=1015,1025, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 THR MG2 66 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1025, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 67 ASP HA 4.00 (# noech_750.upl:4.00) &rst iat= -1,1037, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 67 ASP HB- 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 72 ASP HA 4.00 (# noech.upl:4.00) &rst iat= -1,1089, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 72 ASP HB2 4.00 (# noech_750.upl:4.00) &rst iat= -1,1091, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 72 ASP HB3 5.00 (# noech_750.upl:5.00) &rst iat= -1,1092, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HA 74 ARG HA 3.00 (# noech.upl:3.00) &rst iat=1013,1120, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 65 THR HA 74 ARG HG+ 4.00 (# noech.upl:4.00) &rst iat=1013, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HA 74 ARG HG- 4.00 (# noech.upl:4.00) &rst iat=1013, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HB 74 ARG HA 5.00 (# noech_750.upl:5.00) &rst iat=1015,1120, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 65 THR HB 74 ARG HG+ 5.00 (# noech_750.upl:5.00) &rst iat=1015, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HB 74 ARG HG- 5.00 (# noech_750.upl:5.00) &rst iat=1015, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 74 ARG HA 4.00 (# noech_750.upl:4.00) &rst iat= -1,1120, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 74 ARG HD+ 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 74 ARG HD- 4.00 (# noech.upl:4.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 74 ARG HG+ 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR MG2 74 ARG HG- 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 THR HA 75 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat=1013,1142, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 66 CYS H 66 CYS HA 4.00 (# noenh_750.upl:4.00) &rst iat=1025,1027, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 66 CYS H 66 CYS QB 3.00 (# noenh_750.upl:3.00) &rst iat=1025, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1029,1030, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS HA 66 CYS QB 4.00 (# noech.upl:4.00) &rst iat=1027, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1029,1030, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS HA 67 ASP H 3.00 (# noenh_750.upl:3.00) &rst iat=1027,1035, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 66 CYS HA 67 ASP HB- 5.00 (# noech.upl:5.00) &rst iat=1027, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS QB 67 ASP H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1035, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1029,1030, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS H 74 ARG HA 4.00 (# noenh_750.upl:4.00) &rst iat=1025,1120, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 66 CYS H 75 PHE HE 5.00 (# noenh_750.upl:5.00) &rst iat=1025, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS QB 75 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=1029,1030, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS HA 81 MET ME 5.00 (# noech.upl:5.00) &rst iat=1027, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 CYS QB 81 MET QG 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1=1029,1030, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1243,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 ASP H 67 ASP HA 4.00 (# noenh_750.upl:4.00) &rst iat=1035,1037, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 ASP H 67 ASP HB+ 4.00 (# noenh_750.upl:4.00) &rst iat=1035, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 ASP H 67 ASP HB- 4.00 (# noenh_750.upl:4.00) &rst iat=1035, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 ASP HA 67 ASP HB+ 3.00 (# noech.upl:3.00) &rst iat=1037, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 ASP HA 67 ASP HB- 4.00 (# noech.upl:4.00) &rst iat=1037, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 ASP H 68 SER H 4.00 (# noenh_750.upl:4.00) &rst iat=1035,1047, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 ASP HA 68 SER H 4.00 (# noenh_750.upl:4.00) &rst iat=1037,1047, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 67 ASP HB+ 85 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=1039,1040, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1326,1330, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 68 SER H 68 SER HA 4.00 (# noenh_750.upl:4.00) &rst iat=1047,1049, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER H 68 SER HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1047,1051, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER H 68 SER HB3 4.00 (# noenh_750.upl:4.00) &rst iat=1047,1052, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER HA 68 SER HB2 4.00 (# noech.upl:4.00) &rst iat=1049,1051, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER HA 68 SER HB3 4.00 (# noech.upl:4.00) &rst iat=1049,1052, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER HA 69 ASP H 3.00 (# noenh_750.upl:3.00) &rst iat=1049,1058, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 68 SER HB2 69 ASP H 5.00 (# noenh_750.upl:5.00) &rst iat=1051,1058, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 68 SER HB3 71 CYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1052,1077, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER HB3 71 CYS HB2 4.00 (# noech.upl:4.00) &rst iat=1052,1081, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER HB3 71 CYS HB3 4.00 (# noech.upl:4.00) &rst iat=1052,1082, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 68 SER HB2 85 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat=1051, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1326,1330, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 68 SER HB3 85 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat=1052, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1326,1330, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 ASP H 69 ASP HB+ 4.00 (# noenh_750.upl:4.00) &rst iat=1058, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1062,1063, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 ASP HA 69 ASP HB+ 3.00 (# noech.upl:3.00) &rst iat=1060, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1062,1063, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 ASP HA 70 GLY H 3.00 (# noenh_750.upl:3.00) &rst iat=1060,1070, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 70 GLY H 70 GLY HA- 4.00 (# noenh_750.upl:4.00) &rst iat=1070, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1072,1073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 70 GLY HA+ 71 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1072,1073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 70 GLY HA- 71 CYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1072,1073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 CYS H 71 CYS HA 4.00 (# noenh_750.upl:4.00) &rst iat=1077,1079, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 71 CYS H 71 CYS HB2 3.00 (# noenh_750.upl:3.00) &rst iat=1077,1081, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 71 CYS H 71 CYS HB3 3.00 (# noenh_750.upl:3.00) &rst iat=1077,1082, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 71 CYS HA 71 CYS HB2 4.00 (# noech.upl:4.00) &rst iat=1079,1081, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 71 CYS H 72 ASP H 4.00 (# noenh_750.upl:4.00) &rst iat=1077,1087, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 71 CYS HA 72 ASP H 3.00 (# noenh_750.upl:3.00) &rst iat=1079,1087, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 71 CYS HB3 72 ASP H 5.00 (# noenh_750.upl:5.00) &rst iat=1082,1087, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 71 CYS HA 73 LEU H 5.00 (# noenh_750.upl:5.00) &rst iat=1079,1099, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 72 ASP H 72 ASP HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1087,1091, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 ASP H 72 ASP HB3 4.00 (# noenh_750.upl:4.00) &rst iat=1087,1092, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 ASP HA 72 ASP HB2 3.00 (# noech.upl:3.00) &rst iat=1089,1091, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 72 ASP HA 72 ASP HB3 3.00 (# noech.upl:3.00) &rst iat=1089,1092, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 72 ASP H 73 LEU H 4.00 (# noenh_750.upl:4.00) &rst iat=1087,1099, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 ASP H 73 LEU MDY 5.00 (# noenh_750.upl:5.00) &rst iat=1087, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 72 ASP HA 73 LEU H 5.00 (# noenh_750.upl:5.00) &rst iat=1089,1099, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 LEU H 73 LEU HA 4.00 (# noenh_750.upl:4.00) &rst iat=1099,1101, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 LEU H 73 LEU HB2 3.00 (# noenh_750.upl:3.00) &rst iat=1099,1103, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 LEU H 73 LEU HB3 4.00 (# noenh_750.upl:4.00) &rst iat=1099,1104, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 LEU H 73 LEU HG 4.00 (# noenh_750.upl:4.00) &rst iat=1099,1106, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 LEU H 73 LEU MDY 4.00 (# noenh_750.upl:4.00) &rst iat=1099, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HA 73 LEU HB2 4.00 (# noech.upl:4.00) &rst iat=1101,1103, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 LEU HA 73 LEU HB3 3.00 (# noech.upl:3.00) &rst iat=1101,1104, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 LEU HA 73 LEU HG 3.00 (# noech.upl:3.00) &rst iat=1101,1106, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 LEU HA 73 LEU MDX 4.00 (# noech.upl:4.00) &rst iat=1101, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HA 73 LEU MDY 2.50 (# noech.upl:2.50) &rst iat=1101, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HB2 73 LEU HG 2.50 (# noech.upl:2.50) &rst iat=1103,1106, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 73 LEU HB2 73 LEU MDX 3.00 (# noech.upl:3.00) &rst iat=1103, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HB2 73 LEU MDY 3.00 (# noech.upl:3.00) &rst iat=1103, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HB3 73 LEU HG 4.00 (# noech.upl:4.00) &rst iat=1104,1106, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 LEU HB3 73 LEU MDX 3.00 (# noech.upl:3.00) &rst iat=1104, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HB3 73 LEU MDY 3.00 (# noech.upl:3.00) &rst iat=1104, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HG 73 LEU MDX 3.00 (# noech.upl:3.00) &rst iat=1106, -1, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HG 73 LEU MDY 2.50 (# noech.upl:2.50) &rst iat=1106, -1, r1= 1.30, r2= 1.80, r3= 3.12, r4= 3.62, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 73 LEU H 74 ARG H 5.00 (# noenh_750.upl:5.00) &rst iat=1099,1118, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 73 LEU HA 74 ARG H 3.00 (# noenh_750.upl:3.00) &rst iat=1101,1118, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 LEU HB3 74 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat=1104,1118, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 LEU MDY 74 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1118, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU HB2 75 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat=1103, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDX 75 PHE HE 5.00 (# aromatic_750.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.96, r4= 7.46, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDX 75 PHE HZ 4.00 (# aromatic_750.upl:4.00) &rst iat= -1,1154, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDY 75 PHE HZ 5.00 (# aromatic_750.upl:5.00) &rst iat= -1,1154, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDX 84 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat= -1,1312, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDX 84 HIS HE1 3.00 (# noech.upl:3.00,aromatic_750.upl:4.00) &rst iat= -1,1309, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDY 84 HIS HE1 5.00 (# aromatic_750.upl:5.00) &rst iat= -1,1309, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDX 98 DG H4' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1538, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDX 98 DG Q5' 4.00 (# sfnoe.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2=1535,1536, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 LEU MDY 98 DG Q5' 5.00 (# sfnoe.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.78, r4= 7.28, igr1=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, igr2=1535,1536, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG H 74 ARG HA 4.00 (# noenh_750.upl:4.00) &rst iat=1118,1120, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 74 ARG H 74 ARG HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1118,1122, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 74 ARG H 74 ARG HB3 4.00 (# noenh_750.upl:4.00) &rst iat=1118,1123, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 74 ARG H 74 ARG HG- 4.00 (# noenh_750.upl:4.00) &rst iat=1118, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HA 74 ARG HB2 4.00 (# noech.upl:4.00) &rst iat=1120,1122, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 74 ARG HA 74 ARG HB3 3.00 (# noech.upl:3.00) &rst iat=1120,1123, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 74 ARG HA 74 ARG HG+ 3.00 (# noech.upl:3.00) &rst iat=1120, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HA 74 ARG HG- 4.00 (# noech.upl:4.00) &rst iat=1120, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB2 74 ARG HD+ 5.00 (# noech.upl:5.00) &rst iat=1122, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB2 74 ARG HD- 5.00 (# noech.upl:5.00) &rst iat=1122, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB2 74 ARG HG- 2.50 (# noech.upl:2.50) &rst iat=1122, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB3 74 ARG HD+ 3.00 (# noech.upl:3.00) &rst iat=1123, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB3 74 ARG HD- 4.00 (# noech.upl:4.00) &rst iat=1123, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB3 74 ARG HG+ 2.50 (# noech.upl:2.50) &rst iat=1123, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB3 74 ARG HG- 2.50 (# noech.upl:2.50) &rst iat=1123, -1, r1= 1.30, r2= 1.80, r3= 2.79, r4= 3.29, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HD+ 74 ARG HG+ 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HD+ 74 ARG HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HD- 74 ARG HG+ 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HD- 74 ARG HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1128,1129, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HA 75 PHE H 3.00 (# noenh_750.upl:3.00) &rst iat=1120,1142, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 74 ARG HA 75 PHE HD 5.00 (# aromatic_750.upl:5.00) &rst iat=1120, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 ARG HB2 75 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat=1122,1142, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ARG HB2 75 PHE HA 5.00 (# noech.upl:5.00) &rst iat=1122,1144, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ARG HB3 75 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat=1123,1142, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ARG HG- 75 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1142, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1125,1126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE H 75 PHE HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1142,1146, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE H 75 PHE HD 4.00 (# noenh_750.upl:4.00) &rst iat=1142, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HA 75 PHE HB2 4.00 (# noech.upl:4.00) &rst iat=1144,1146, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE HA 75 PHE HB3 4.00 (# noech.upl:4.00) &rst iat=1144,1147, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE HA 75 PHE HD 5.00 (# aromatic_750.upl:5.00) &rst iat=1144, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HB2 75 PHE HD 4.00 (# aromatic_750.upl:4.00) &rst iat=1146, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HB3 75 PHE HD 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat=1147, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HA 76 THR H 4.00 (# noenh_750.upl:4.00) &rst iat=1144,1162, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE HA 76 THR MG2 5.00 (# noech_750.upl:5.00) &rst iat=1144, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HB2 77 THR H 5.00 (# noenh_750.upl:5.00) &rst iat=1146,1176, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 75 PHE HB3 77 THR H 4.00 (# noenh_750.upl:4.00) &rst iat=1147,1176, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE HB3 80 ASN QB 4.00 (# noech_750.upl:4.00) &rst iat=1147, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HD 80 ASN QB 4.00 (# noech_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HB2 81 MET H 4.00 (# noenh_750.upl:4.00) &rst iat=1146,1236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE HB3 81 MET H 4.00 (# noenh_750.upl:4.00) &rst iat=1147,1236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 75 PHE HD 81 MET HA 5.00 (# aromatic_750.upl:5.00) &rst iat= -1,1238, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HD 98 DG H2'2 5.00 (# sfnoe.upl:5.0) &rst iat= -1,1561, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HD 98 DG H3' 3.50 (# sfnoe.upl:3.50) &rst iat= -1,1558, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HD 98 DG H4' 5.00 (# sfnoe.upl:5.0) &rst iat= -1,1538, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1=1150,1158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HE 98 DG H2'2 6.00 (# sfnoe.upl:6.0) &rst iat= -1,1561, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr1=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HE 98 DG H3' 3.50 (# sfnoe.upl:3.50) &rst iat= -1,1558, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HE 98 DG Q5' 5.00 (# sfnoe.upl:5.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=1152,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1535,1536, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 PHE HZ 98 DG H3' 6.00 (# sfnoe.upl:6.0) &rst iat=1154,1558, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 THR H 76 THR HA 4.00 (# noenh_750.upl:4.00) &rst iat=1162,1164, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 THR H 76 THR MG2 4.00 (# noenh_750.upl:4.00) &rst iat=1162, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR HA 76 THR HB 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1164,1166, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 76 THR HA 76 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1164, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR HB 76 THR MG2 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat=1166, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR H 77 THR H 4.00 (# noenh_750.upl:4.00) &rst iat=1162,1176, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 THR HA 77 THR H 4.00 (# noenh_750.upl:4.00) &rst iat=1164,1176, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 THR HB 77 THR MG2 3.00 (# noech.upl:3.00) &rst iat=1166, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 77 THR MG2 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR HB 99 DG H3' 5.00 (# sfnoe.upl:5.00) &rst iat=1166,1591, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 THR MG2 99 DG H1' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1574, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 99 DG H2'1 4.00 (# sfnoe.upl:4.00) &rst iat= -1,1593, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 99 DG H2'2 4.00 (# sfnoe.upl:4.00) &rst iat= -1,1594, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 99 DG H3' 3.50 (# sfnoe.upl:3.50) &rst iat= -1,1591, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 99 DG H4' 5.00 (# sfnoe.upl:5.0) &rst iat= -1,1571, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 99 DG H8 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1577, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 99 DG Q5' 3.50 (# sfnoe.upl:3.5) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1568,1569, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 100 DA H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1610, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR H 77 THR HA 4.00 (# noenh_750.upl:4.00) &rst iat=1176,1178, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 77 THR H 77 THR MG2 4.00 (# noenh_750.upl:4.00) &rst iat=1176, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR HA 77 THR HB 3.00 (# noech.upl:3.00) &rst iat=1178,1180, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 77 THR HA 77 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1178, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR HB 77 THR MG2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1180, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR HA 78 LYS H 3.00 (# noenh_750.upl:3.00) &rst iat=1178,1190, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 77 THR HB 78 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1180,1190, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 77 THR HB 79 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat=1180,1212, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 77 THR MG2 79 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1212, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR MG2 79 ALA MB 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR H 80 ASN QB 4.00 (# noenh_750.upl:4.00) &rst iat=1176, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR MG2 100 DA H2'1 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1625, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR MG2 100 DA H2'2 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1626, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 THR MG2 100 DA H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1610, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1182,1183,1184, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS H 78 LYS HA 4.00 (# noenh_750.upl:4.00) &rst iat=1190,1192, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS H 78 LYS HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1190,1194, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS H 78 LYS HB3 4.00 (# noenh_750.upl:4.00) &rst iat=1190,1195, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS HA 78 LYS HB2 4.00 (# noech.upl:4.00) &rst iat=1192,1194, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS HA 78 LYS HB3 3.00 (# noech.upl:3.00) &rst iat=1192,1195, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 78 LYS HA 78 LYS HG+ 4.00 (# noech.upl:4.00) &rst iat=1192, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HA 78 LYS HG- 4.00 (# noech.upl:4.00) &rst iat=1192, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HB3 78 LYS HD- 3.00 (# noech.upl:3.00) &rst iat=1195, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1200,1201, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HB3 78 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat=1195, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HD+ 78 LYS HE- 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1200,1201, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1203,1204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HD+ 78 LYS HG+ 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1200,1201, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HD- 78 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1200,1201, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HE+ 78 LYS HG+ 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1203,1204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HE- 78 LYS HG- 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1203,1204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS H 79 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat=1190,1212, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS HB2 79 ALA H 4.00 (# noenh_750.upl:4.00) &rst iat=1194,1212, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS HB3 79 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat=1195,1212, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 78 LYS HG- 79 ALA H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1212, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HA 81 MET H 4.00 (# noenh_750.upl:4.00) &rst iat=1192,1236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 LYS HA 81 MET HB+ 4.00 (# noech.upl:4.00) &rst iat=1192, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1240,1241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HA 81 MET HB- 5.00 (# noech.upl:5.00) &rst iat=1192, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1240,1241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HA 81 MET ME 4.00 (# noech.upl:4.00) &rst iat=1192, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HB3 81 MET ME 3.00 (# noech.upl:3.00) &rst iat=1195, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HD+ 81 MET ME 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1200,1201, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HG+ 81 MET ME 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1197,1198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 LYS HA 82 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat=1192,1255, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 ALA H 79 ALA HA 4.00 (# noenh_750.upl:4.00) &rst iat=1212,1214, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 79 ALA H 79 ALA MB 3.00 (# noenh_750.upl:3.00) &rst iat=1212, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA HA 79 ALA MB 2.50 (# noech.upl:2.50) &rst iat=1214, -1, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA H 80 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat=1212,1222, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 79 ALA MB 80 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1222, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA HA 82 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1214,1255, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 79 ALA HA 82 LYS HG+ 5.00 (# noech_750.upl:5.00) &rst iat=1214, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA HA 82 LYS QB 3.00 (# noech.upl:3.00) &rst iat=1214, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 82 LYS QB 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC H1' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,2179, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC H2' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,2195, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC H2'2 4.00 (# sfnoe.upl:4.00) &rst iat= -1,2196, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC H3' 4.00 (# sfnoe.upl:4.00) &rst iat= -1,2193, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC H4' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,2176, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC H5 4.00 (# sfnoe.upl:4.00) &rst iat= -1,2184, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 118 DC Q5' 6.00 (# sfnoe.upl:6.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.31, r4= 7.81, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2173,2174, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA HA 119 DC H5 5.00 (# sfnoe.upl:5.00) &rst iat=1214,2214, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 ALA HA 119 DC H6 6.00 (# sfnoe.upl:6.00) &rst iat=1214,2212, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 79 ALA MB 119 DC H2'1 5.00 (# sfnoe.upl:5.00) &rst iat= -1,2225, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 119 DC H3' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,2223, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 119 DC H5 3.50 (# sfnoe.upl:3.50) &rst iat= -1,2214, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 ALA MB 119 DC Q5' 6.00 (# sfnoe.upl:6.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.31, r4= 7.81, igr1=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2203,2204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN H 80 ASN HA 4.00 (# noenh_750.upl:4.00) &rst iat=1222,1224, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 ASN H 80 ASN QB 4.00 (# noenh_750.upl:4.00) &rst iat=1222, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN HA 80 ASN QB 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1224, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN H 81 MET H 4.00 (# noenh_750.upl:4.00) &rst iat=1222,1236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 ASN HA 81 MET H 4.00 (# noenh_750.upl:4.00) &rst iat=1224,1236, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 ASN QB 81 MET H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1236, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN H 82 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat=1222,1255, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 80 ASN HA 83 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1224,1277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 80 ASN HA 83 LYS HD- 5.00 (# noech.upl:5.00) &rst iat=1224, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1287,1288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN HA 83 LYS QB 3.00 (# noech.upl:3.00) &rst iat=1224, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN QB 98 DG H1' 6.00 (# sfnoe.upl:6.0) &rst iat= -1,1541, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN QB 98 DG H3' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1558, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ASN QB 99 DG H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1577, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1=1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET H 81 MET HA 3.00 (# noenh_750.upl:3.00) &rst iat=1236,1238, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 81 MET H 81 MET HB+ 4.00 (# noenh_750.upl:4.00) &rst iat=1236, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1240,1241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET H 81 MET ME 5.00 (# noenh_750.upl:5.00) &rst iat=1236, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET HA 81 MET HB+ 3.00 (# noech.upl:3.00) &rst iat=1238, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1240,1241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET HA 81 MET ME 5.00 (# noech.upl:5.00) &rst iat=1238, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET HB+ 81 MET ME 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1240,1241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET H 82 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1236,1255, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 81 MET HA 82 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1238,1255, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 81 MET HB- 82 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1255, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1240,1241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET ME 82 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1255, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET ME 82 LYS HG+ 3.00 (# noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET ME 82 LYS HG- 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET ME 82 LYS QB 5.00 (# noech.upl:5.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET ME 82 LYS QD 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1265,1266, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 MET ME 82 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1249,1250,1251, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1268,1269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS H 82 LYS HA 4.00 (# noenh_750.upl:4.00) &rst iat=1255,1257, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 82 LYS H 82 LYS HG- 4.00 (# noenh_750.upl:4.00) &rst iat=1255, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS H 82 LYS QB 3.00 (# noenh_750.upl:3.00) &rst iat=1255, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HA 82 LYS HG+ 4.00 (# noech.upl:5.00,noech_750.upl:4.00) &rst iat=1257, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HA 82 LYS QD 3.00 (# noech.upl:3.00) &rst iat=1257, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1265,1266, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HG+ 82 LYS QB 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HG+ 82 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1268,1269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HG- 82 LYS QB 2.50 (# noech.upl:2.50,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HG- 82 LYS QE 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1268,1269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS QB 82 LYS QD 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1265,1266, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS QD 82 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1265,1266, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1268,1269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS H 83 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1255,1277, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 82 LYS HA 83 LYS H 5.00 (# noenh_750.upl:5.00) &rst iat=1257,1277, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS QB 83 LYS H 3.00 (# noenh_750.upl:3.00) &rst iat= -1,1277, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1259,1260, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HA 84 HIS H 5.00 (# noenh_750.upl:5.00) &rst iat=1257,1299, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS HA 85 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat=1257,1316, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 82 LYS HA 85 PHE QB 3.00 (# noech.upl:3.00) &rst iat=1257, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1320,1321, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 LYS HA 86 ASN HB2 5.00 (# noech_750.upl:5.00) &rst iat=1257,1340, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 LYS QE 118 DC H3' 5.00 (# sfnoe.upl:5.00) &rst iat= -1,2193, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1268,1269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS H 83 LYS HA 4.00 (# noenh_750.upl:4.00) &rst iat=1277,1279, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 83 LYS H 83 LYS HG+ 4.00 (# noenh_750.upl:4.00) &rst iat=1277, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS H 83 LYS HG- 4.00 (# noenh_750.upl:4.00) &rst iat=1277, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS H 83 LYS QB 3.00 (# noenh_750.upl:3.00) &rst iat=1277, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HA 83 LYS HG+ 4.00 (# noech.upl:4.00) &rst iat=1279, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HA 83 LYS HG- 3.00 (# noech.upl:3.00) &rst iat=1279, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HA 83 LYS QB 3.00 (# noech.upl:3.00) &rst iat=1279, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HD+ 83 LYS HG- 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1287,1288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HD+ 83 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1287,1288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HD- 83 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1287,1288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HG+ 83 LYS QB 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HG+ 83 LYS QE 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HG- 83 LYS QB 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HG- 83 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1284,1285, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS QB 83 LYS QE 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS H 84 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat=1277,1299, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 83 LYS QB 84 HIS H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1299, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS QB 85 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat= -1,1316, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1281,1282, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS H 86 ASN HD2+ 4.00 (# noenh_750.upl:4.00) &rst iat=1277, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1345,1346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS H 86 ASN HD2- 4.00 (# noenh_750.upl:4.00) &rst iat=1277, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1345,1346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HA 86 ASN H 5.00 (# noenh_750.upl:5.00) &rst iat=1279,1336, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 83 LYS HA 86 ASN HB2 4.00 (# noech.upl:4.00) &rst iat=1279,1340, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 83 LYS HA 86 ASN HB3 4.00 (# noech.upl:4.00) &rst iat=1279,1341, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 83 LYS QD 98 DG H8 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1544, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1=1287,1288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS QE 98 DG H8 5.00 (# sfnoe.upl:5.00) &rst iat= -1,1544, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HD2 121 DT H7 4.00 (# sfnoe.upl:4.00) &rst iat=1287, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2277,2278,2279, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS HD3 121 DT H7 4.00 (# sfnoe.upl:4.00) &rst iat=1288, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2277,2278,2279, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS QE 121 DT H6 6.00 (# sfnoe.upl:6.0) &rst iat= -1,2274, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 83 LYS QE 121 DT H7 3.50 (# sfnoe.upl:3.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, igr1=1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2277,2278,2279, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 84 HIS H 84 HIS HA 4.00 (# noenh_750.upl:4.00) &rst iat=1299,1301, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 HIS H 84 HIS HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1299,1303, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 HIS H 84 HIS HB3 3.00 (# noenh_750.upl:3.00) &rst iat=1299,1304, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 84 HIS H 84 HIS HD2 5.00 (# noenh_750.upl:5.00) &rst iat=1299,1312, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 HIS H 85 PHE H 4.00 (# noenh_750.upl:4.00) &rst iat=1299,1316, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 84 HIS HB2 85 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat=1303,1316, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 HIS HD2 85 PHE H 5.00 (# noenh_750.upl:5.00) &rst iat=1312,1316, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 84 HIS HA 87 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat=1301,1350, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 85 PHE H 85 PHE QB 4.00 (# noenh_750.upl:4.00) &rst iat=1316, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1320,1321, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 85 PHE HA 85 PHE HD 5.00 (# aromatic_750.upl:5.00) &rst iat=1318, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1324,1332, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 85 PHE HA 85 PHE QB 3.00 (# noech.upl:3.00) &rst iat=1318, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1320,1321, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 85 PHE HD 85 PHE QB 4.00 (# noech.upl:4.00,aromatic_750.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1=1324,1332, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1320,1321, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 85 PHE H 86 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat=1316,1336, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 85 PHE HA 86 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat=1318,1336, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 85 PHE QB 86 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1336, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1320,1321, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 85 PHE HA 89 HIS HD2 3.00 (# noech.upl:3.00,aromatic_750.upl:4.00) &rst iat=1318,1407, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 85 PHE HD 90 ASN HB3 5.00 (# aromatic_750.upl:5.00) &rst iat= -1,1416, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1=1324,1332, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 86 ASN H 86 ASN HA 4.00 (# noenh_750.upl:4.00) &rst iat=1336,1338, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 86 ASN H 86 ASN HB2 3.00 (# noenh_750.upl:3.00) &rst iat=1336,1340, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 86 ASN HA 86 ASN HB2 3.00 (# noech.upl:3.00) &rst iat=1338,1340, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 86 ASN HB2 86 ASN HD2+ 4.00 (# noenh_750.upl:4.00) &rst iat=1340, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1345,1346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 86 ASN HB2 86 ASN HD2- 5.00 (# noenh_750.upl:5.00) &rst iat=1340, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1345,1346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 86 ASN H 87 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat=1336,1350, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 86 ASN HB2 87 ARG H 4.00 (# noenh_750.upl:4.00) &rst iat=1340,1350, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 86 ASN HA 90 ASN HB2 3.00 (# noech.upl:3.00) &rst iat=1338,1415, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 86 ASN HA 90 ASN HB3 3.00 (# noech.upl:3.00) &rst iat=1338,1416, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 87 ARG H 87 ARG HA 4.00 (# noenh_750.upl:4.00) &rst iat=1350,1352, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 87 ARG H 87 ARG HB+ 4.00 (# noenh_750.upl:4.00) &rst iat=1350, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1354,1355, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG H 87 ARG HB- 3.00 (# noenh_750.upl:3.00) &rst iat=1350, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1354,1355, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HA 87 ARG HB+ 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1352, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1354,1355, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HA 87 ARG HB- 3.00 (# noech_750.upl:3.00) &rst iat=1352, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1354,1355, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HA 87 ARG HD+ 5.00 (# noech_750.upl:5.00) &rst iat=1352, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1360,1361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HA 87 ARG HD- 5.00 (# noech_750.upl:5.00) &rst iat=1352, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1360,1361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HA 87 ARG HG- 3.00 (# noech.upl:4.00,noech_750.upl:3.00) &rst iat=1352, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1357,1358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HB+ 87 ARG HD- 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1354,1355, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1360,1361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG H 88 PHE H 3.00 (# noenh_750.upl:3.00) &rst iat=1350,1374, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 87 ARG HD+ 97 DT Q5' 6.00 (# sfnoe.upl:6.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, igr1=1360,1361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1503,1504, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HD- 97 DT H4' 6.00 (# sfnoe.upl:6.00) &rst iat= -1,1506, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr1=1360,1361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HD- 97 DT Q5' 6.00 (# sfnoe.upl:6.00,sfnoe.upl:6.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, igr1=1360,1361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1503,1504, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 87 ARG HD2 97 DT H3' 4.00 (# sfnoe.upl:4.00) &rst iat=1360,1525, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 87 ARG HD2 97 DT H6 6.00 (# sfnoe.upl:6.00) &rst iat=1360,1512, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 87 ARG HD3 97 DT H3' 4.00 (# sfnoe.upl:4.00) &rst iat=1361,1525, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 87 ARG HD3 97 DT H6 6.00 (# sfnoe.upl:6.00) &rst iat=1361,1512, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 88 PHE H 88 PHE HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1374,1378, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 88 PHE HA 88 PHE HB2 3.00 (# noech.upl:3.00,noech_750.upl:3.00) &rst iat=1376,1378, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 PHE HA 88 PHE HB3 3.00 (# noech.upl:3.00,noech_750.upl:4.00) &rst iat=1376,1379, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 PHE HA 88 PHE HD 4.00 (# noech.upl:4.00,noech_750.upl:4.00,aromatic_750.upl:4.00) &rst iat=1376, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1382,1390, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE HA 88 PHE HE 5.00 (# noech_750.upl:5.00) &rst iat=1376, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1384,1388, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE HB3 88 PHE HD 5.00 (# aromatic_750.upl:5.00) &rst iat=1379, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1382,1390, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE H 89 HIS H 3.00 (# noenh_750.upl:3.00) &rst iat=1374,1394, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 88 PHE HA 91 ILE HG1- 5.00 (# noech.upl:5.00) &rst iat=1376, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1435,1436, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE HD 97 DT H3' 5.50 (# sfnoe.upl:5.50) &rst iat= -1,1525, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1=1382,1390, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE HE 97 DT H3' 4.50 (# sfnoe.upl:4.50) &rst iat= -1,1525, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1=1384,1388, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE HE 97 DT Q5' 5.00 (# sfnoe.upl:5.0) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1=1384,1388, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1503,1504, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 88 PHE HZ 97 DT H3' 3.50 (# sfnoe.upl:3.50) &rst iat=1386,1525, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 88 PHE HZ 97 DT Q5' 5.00 (# sfnoe.upl:5.0) &rst iat=1386, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1503,1504, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 89 HIS H 89 HIS HA 5.00 (# noenh_750.upl:5.00) &rst iat=1394,1396, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 89 HIS HA 89 HIS HB2 4.00 (# noech.upl:4.00) &rst iat=1396,1398, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 89 HIS HA 89 HIS HB3 3.00 (# noech.upl:3.00) &rst iat=1396,1399, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 89 HIS HB2 89 HIS HD2 5.00 (# aromatic_750.upl:5.00) &rst iat=1398,1407, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 89 HIS H 90 ASN H 4.00 (# noenh_750.upl:4.00) &rst iat=1394,1411, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 89 HIS H 91 ILE H 4.00 (# noenh_750.upl:4.00) &rst iat=1394,1425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 90 ASN H 90 ASN HA 4.00 (# noenh_750.upl:4.00) &rst iat=1411,1413, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 90 ASN H 90 ASN HB2 4.00 (# noenh_750.upl:4.00) &rst iat=1411,1415, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 90 ASN H 90 ASN HB3 4.00 (# noenh_750.upl:4.00) &rst iat=1411,1416, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 90 ASN HA 90 ASN HB2 3.00 (# noech.upl:3.00) &rst iat=1413,1415, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 90 ASN HA 90 ASN HB3 3.00 (# noech.upl:3.00) &rst iat=1413,1416, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 90 ASN HB2 90 ASN HD2+ 4.00 (# noenh_750.upl:4.00) &rst iat=1415, -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1420,1421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 90 ASN HB2 90 ASN HD2- 5.00 (# noenh_750.upl:5.00) &rst iat=1415, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1420,1421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 90 ASN HB3 90 ASN HD2- 5.00 (# noenh_750.upl:5.00) &rst iat=1416, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1420,1421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 90 ASN HA 91 ILE H 4.00 (# noenh_750.upl:4.00) &rst iat=1413,1425, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 90 ASN HD2+ 91 ILE H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1425, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1420,1421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 90 ASN HD2- 91 ILE H 4.00 (# noenh_750.upl:4.00) &rst iat= -1,1425, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1420,1421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE H 91 ILE HA 4.00 (# noenh_750.upl:4.00) &rst iat=1425,1427, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 91 ILE H 91 ILE HB 4.00 (# noenh_750.upl:4.00) &rst iat=1425,1429, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 91 ILE HA 91 ILE HB 4.00 (# noech.upl:4.00) &rst iat=1427,1429, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 91 ILE HA 91 ILE HG1- 5.00 (# noech.upl:5.00) &rst iat=1427, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1435,1436, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE HA 91 ILE MG2 4.00 (# noech.upl:4.00) &rst iat=1427, -1, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1431,1432,1433, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE HB 91 ILE HG1- 5.00 (# noech.upl:5.00) &rst iat=1429, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1435,1436, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE HB 91 ILE MG2 3.00 (# noech.upl:3.00) &rst iat=1429, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1431,1432,1433, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE HG1+ 91 ILE MG2 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1435,1436, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1431,1432,1433, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE HG1- 91 ILE MG2 3.00 (# noech.upl:3.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1435,1436, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1431,1432,1433, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 91 ILE H 92 LYS H 3.00 (# noenh_750.upl:3.00) &rst iat=1425,1444, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 91 ILE HA 92 LYS H 4.00 (# noenh_750.upl:4.00) &rst iat=1427,1444, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 92 LYS HA 92 LYS QD 3.00 (# noech.upl:3.00) &rst iat=1446, -1, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1454,1455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 92 LYS HB+ 92 LYS QG 4.00 (# noech.upl:4.00) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1448,1449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1451,1452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 92 LYS HB- 92 LYS QG 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1448,1449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1451,1452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 92 LYS QD 92 LYS QG 2.50 (# noech.upl:2.50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.11, r4= 3.61, igr1=1454,1455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1451,1452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 96 DT5 H1' 96 DT5 H2'1 2.00 4.14 (# DNA_30+60.ual:2.00-4.14) &rst iat=1477,1495, r1= 1.50, r2= 2.00, r3= 4.14, r4= 4.64, rk2=20.0, rk3=20.0, ir6=1, &end # # 96 DT5 H1' 96 DT5 H2'2 1.71 3.53 (# DNA_30+60.ual:1.71-3.53) &rst iat=1477,1496, r1= 1.21, r2= 1.71, r3= 3.53, r4= 4.03, &end # # 96 DT5 H1' 96 DT5 H4' 2.27 4.71 (# DNA_30+60.ual:2.27-4.71) &rst iat=1477,1474, r1= 1.77, r2= 2.27, r3= 4.71, r4= 5.21, &end # # 96 DT5 H2'1 96 DT5 H6 1.47 3.05 (# DNA_30+60.ual:1.47-3.05,DNA_120.ual:3.00-5.00) &rst iat=1495,1480, r1= 0.97, r2= 1.47, r3= 3.05, r4= 3.55, &end # # 96 DT5 H2'2 96 DT5 H6 1.91 3.97 (# DNA_30+60.ual:1.91-3.97,DNA_120.ual:3.00-5.00) &rst iat=1496,1480, r1= 1.41, r2= 1.91, r3= 3.97, r4= 4.47, &end # # 96 DT5 H4' 96 DT5 H6 2.55 5.29 (# DNA_30+60.ual:2.55-5.29,DNA_120.ual:3.00-5.00) &rst iat=1474,1480, r1= 2.05, r2= 2.55, r3= 5.29, r4= 5.79, &end # # 96 DT5 H6 96 DT5 H7 1.83 3.03 (# DNA_30+60.ual:1.83-3.03,DNA_120.ual:3.00-5.00) &rst iat=1480, -1, r1= 1.33, r2= 1.83, r3= 3.55, r4= 4.05, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1483,1484,1485, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 96 DT5 H6 96 DT5 Q5' 2.30 4.78 (# DNA_30+60.ual:2.30-4.78) &rst iat=1480, -1, r1= 1.80, r2= 2.30, r3= 5.24, r4= 5.74, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1471,1472, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 96 DT5 H2'1 97 DT H6 1.67 3.49 (# DNA_30+60.ual:1.67-3.49,DNA_120.ual:3.00-5.00) &rst iat=1495,1512, r1= 1.17, r2= 1.67, r3= 3.49, r4= 3.99, &end # # 96 DT5 H2'2 97 DT H6 2.16 4.48 (# DNA_30+60.ual:2.16-4.48,DNA_120.ual:3.00-5.00) &rst iat=1496,1512, r1= 1.66, r2= 2.16, r3= 4.48, r4= 4.98, &end # # 96 DT5 H6 97 DT H7 1.80 3.00 (# DNA_30+60.ual:1.80-3.00,DNA_120.ual:3.00-5.00) &rst iat=1480, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1515,1516,1517, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 97 DT H1' 97 DT H2'1 2.32 4.82 (# DNA_30+60.ual:2.32-4.82) &rst iat=1509,1527, r1= 1.82, r2= 2.32, r3= 4.82, r4= 5.32, &end # # 97 DT H1' 97 DT H2'2 1.67 3.49 (# DNA_30+60.ual:1.67-3.49) &rst iat=1509,1528, r1= 1.17, r2= 1.67, r3= 3.49, r4= 3.99, &end # # 97 DT H1' 97 DT H4' 2.29 4.77 (# DNA_30+60.ual:2.29-4.77) &rst iat=1509,1506, r1= 1.79, r2= 2.29, r3= 4.77, r4= 5.27, &end # # 97 DT H1' 97 DT H6 2.24 3.74 (# DNA_30+60.ual:2.24-3.74,DNA_120.ual:3.00-5.00) &rst iat=1509,1512, r1= 1.74, r2= 2.24, r3= 3.74, r4= 4.24, &end # # 97 DT H2'1 97 DT H3' 1.71 3.53 (# DNA_30+60.ual:1.71-3.53) &rst iat=1527,1525, r1= 1.21, r2= 1.71, r3= 3.53, r4= 4.03, &end # # 97 DT H2'1 97 DT H6 1.58 3.26 (# DNA_30+60.ual:1.58-3.26,DNA_120.ual:3.00-5.00) &rst iat=1527,1512, r1= 1.08, r2= 1.58, r3= 3.26, r4= 3.76, &end # # 97 DT H3' 97 DT H6 1.76 3.66 (# DNA_30+60.ual:1.76-3.66,DNA_120.ual:3.00-5.00) &rst iat=1525,1512, r1= 1.26, r2= 1.76, r3= 3.66, r4= 4.16, &end # # 97 DT H6 97 DT H7 1.83 3.03 (# DNA_30+60.ual:1.83-3.03,DNA_120.ual:3.00-5.00) &rst iat=1512, -1, r1= 1.33, r2= 1.83, r3= 3.55, r4= 4.05, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1515,1516,1517, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 97 DT H1' 98 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1509,1544, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 97 DT H2'1 98 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1527,1544, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 97 DT H2'2 98 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1528,1544, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 97 DT H3' 98 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1525,1544, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 97 DT H1' 125 DA3 H2 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1509,2407, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 98 DG H1' 98 DG H2'2 2.11 3.51 (# DNA_30+60.ual:2.11-3.51) &rst iat=1541,1561, r1= 1.61, r2= 2.11, r3= 3.51, r4= 4.01, &end # # 98 DG H1' 98 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1541,1544, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 98 DG H2'1 98 DG H3' 2.00 3.34 (# DNA_30+60.ual:2.00-3.34) &rst iat=1560,1558, r1= 1.50, r2= 2.00, r3= 3.34, r4= 3.84, &end # # 98 DG H2'1 98 DG H8 2.16 3.60 (# DNA_30+60.ual:2.16-3.60,DNA_120.ual:3.00-5.00) &rst iat=1560,1544, r1= 1.66, r2= 2.16, r3= 3.60, r4= 4.10, &end # # 98 DG H2'2 98 DG H3' 2.21 3.67 (# DNA_30+60.ual:2.21-3.67) &rst iat=1561,1558, r1= 1.71, r2= 2.21, r3= 3.67, r4= 4.17, &end # # 98 DG H2'2 98 DG H8 2.88 4.81 (# DNA_30+60.ual:2.88-4.81,DNA_120.ual:3.00-5.00) &rst iat=1561,1544, r1= 2.38, r2= 2.88, r3= 4.81, r4= 5.31, &end # # 98 DG H3' 98 DG H4' 2.25 3.75 (# DNA_30+60.ual:2.25-3.75) &rst iat=1558,1538, r1= 1.75, r2= 2.25, r3= 3.75, r4= 4.25, &end # # 98 DG H3' 98 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1558,1544, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 98 DG H1' 99 DG H8 2.58 3.50 (# DNA_30+60.ual:2.58-3.50,DNA_120.ual:3.00-5.00) &rst iat=1541,1577, r1= 2.08, r2= 2.58, r3= 3.50, r4= 4.00, &end # # 98 DG H2'1 99 DG H8 2.56 4.26 (# DNA_30+60.ual:2.56-4.26,DNA_120.ual:3.00-5.00) &rst iat=1560,1577, r1= 2.06, r2= 2.56, r3= 4.26, r4= 4.76, &end # # 99 DG H1' 99 DG H2'2 2.09 3.49 (# DNA_30+60.ual:2.09-3.49) &rst iat=1574,1594, r1= 1.59, r2= 2.09, r3= 3.49, r4= 3.99, &end # # 99 DG H1' 99 DG H4' 2.86 4.76 (# DNA_30+60.ual:2.86-4.76) &rst iat=1574,1571, r1= 2.36, r2= 2.86, r3= 4.76, r4= 5.26, &end # # 99 DG H1' 99 DG H8 2.97 4.01 (# DNA_30+60.ual:2.97-4.01,DNA_120.ual:3.00-5.00) &rst iat=1574,1577, r1= 2.47, r2= 2.97, r3= 4.01, r4= 4.51, &end # # 99 DG H2'1 99 DG H3' 1.84 3.08 (# DNA_30+60.ual:1.84-3.08) &rst iat=1593,1591, r1= 1.34, r2= 1.84, r3= 3.08, r4= 3.58, &end # # 99 DG H3' 99 DG H8 3.00 5.00 (# DNA_30+60.ual:3.40-5.66,DNA_120.ual:3.00-5.00) &rst iat=1591,1577, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 99 DG H4' 99 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1571,1577, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 99 DG H8 99 DG Q5' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1577, -1, r1= 2.50, r2= 3.00, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1568,1569, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 99 DG H1' 100 DA H8 3.00 5.00 (# DNA_30+60.ual:3.52-4.76,DNA_120.ual:3.00-5.00) &rst iat=1574,1610, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 99 DG H2'2 100 DA H8 1.98 3.28 (# DNA_30+60.ual:1.98-3.28,DNA_120.ual:3.00-5.00) &rst iat=1594,1610, r1= 1.48, r2= 1.98, r3= 3.28, r4= 3.78, &end # # 99 DG H3' 100 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1591,1610, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 100 DA H1' 100 DA H2'2 1.99 3.33 (# DNA_30+60.ual:1.99-3.33) &rst iat=1607,1626, r1= 1.49, r2= 1.99, r3= 3.33, r4= 3.83, &end # # 100 DA H1' 100 DA H8 3.00 5.00 (# DNA_30+60.ual:3.86-5.22,DNA_120.ual:3.00-5.00) &rst iat=1607,1610, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 100 DA H2'1 100 DA H3' 1.92 3.20 (# DNA_30+60.ual:1.92-3.20) &rst iat=1625,1623, r1= 1.42, r2= 1.92, r3= 3.20, r4= 3.70, &end # # 100 DA H2'2 100 DA H8 2.17 3.62 (# DNA_30+60.ual:2.17-3.62,DNA_120.ual:3.00-5.00) &rst iat=1626,1610, r1= 1.67, r2= 2.17, r3= 3.62, r4= 4.12, &end # # 100 DA H3' 100 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1623,1610, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 100 DA H1' 101 DT H6 2.90 3.92 (# DNA_30+60.ual:2.90-3.92,DNA_120.ual:3.00-5.00) &rst iat=1607,1642, r1= 2.40, r2= 2.90, r3= 3.92, r4= 4.42, &end # # 100 DA H2 101 DT H1' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1619,1639, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 100 DA H2'1 101 DT H6 2.72 4.52 (# DNA_30+60.ual:2.72-4.52,DNA_120.ual:3.00-5.00) &rst iat=1625,1642, r1= 2.22, r2= 2.72, r3= 4.52, r4= 5.02, &end # # 100 DA H2'2 101 DT H6 1.80 3.00 (# DNA_30+60.ual:1.80-3.00,DNA_120.ual:3.00-5.00) &rst iat=1626,1642, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 100 DA H3' 101 DT H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1623,1642, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 100 DA H8 101 DT H7 3.00 5.00 (# DNA_30+60.ual:3.44-4.66,DNA_120.ual:3.00-5.00) &rst iat=1610, -1, r1= 2.50, r2= 3.00, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1645,1646,1647, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 100 DA H2 122 DC H1' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1619,2303, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 101 DT H1' 101 DT H2'1 2.45 4.09 (# DNA_30+60.ual:2.45-4.09) &rst iat=1639,1657, r1= 1.95, r2= 2.45, r3= 4.09, r4= 4.59, &end # # 101 DT H1' 101 DT H2'2 1.84 3.08 (# DNA_30+60.ual:1.84-3.08) &rst iat=1639,1658, r1= 1.34, r2= 1.84, r3= 3.08, r4= 3.58, &end # # 101 DT H1' 101 DT H4' 2.29 3.83 (# DNA_30+60.ual:2.29-3.83) &rst iat=1639,1636, r1= 1.79, r2= 2.29, r3= 3.83, r4= 4.33, &end # # 101 DT H1' 101 DT H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1639,1642, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 101 DT H2'1 101 DT H3' 1.92 3.20 (# DNA_30+60.ual:1.92-3.20) &rst iat=1657,1655, r1= 1.42, r2= 1.92, r3= 3.20, r4= 3.70, &end # # 101 DT H2'1 101 DT H6 1.71 2.85 (# DNA_30+60.ual:1.71-2.85,DNA_120.ual:3.00-5.00) &rst iat=1657,1642, r1= 1.21, r2= 1.71, r3= 2.85, r4= 3.35, &end # # 101 DT H2'2 101 DT H3' 2.28 3.80 (# DNA_30+60.ual:2.28-3.80) &rst iat=1658,1655, r1= 1.78, r2= 2.28, r3= 3.80, r4= 4.30, &end # # 101 DT H2'2 101 DT H6 2.18 3.64 (# DNA_30+60.ual:2.18-3.64,DNA_120.ual:3.00-5.00) &rst iat=1658,1642, r1= 1.68, r2= 2.18, r3= 3.64, r4= 4.14, &end # # 101 DT H3' 101 DT H6 2.38 3.98 (# DNA_30+60.ual:2.38-3.98,DNA_120.ual:3.00-5.00) &rst iat=1655,1642, r1= 1.88, r2= 2.38, r3= 3.98, r4= 4.48, &end # # 101 DT H4' 101 DT H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1636,1642, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 101 DT H6 101 DT H7 2.16 2.92 (# DNA_30+60.ual:2.16-2.92,DNA_120.ual:3.00-5.00) &rst iat=1642, -1, r1= 1.66, r2= 2.16, r3= 3.43, r4= 3.93, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1645,1646,1647, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 101 DT H1' 102 DG H8 3.00 5.00 (# DNA_30+60.ual:3.82-5.16,DNA_120.ual:3.00-5.00) &rst iat=1639,1674, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 102 DG H1' 102 DG H2'2 1.98 3.28 (# DNA_30+60.ual:1.98-3.28) &rst iat=1671,1691, r1= 1.48, r2= 1.98, r3= 3.28, r4= 3.78, &end # # 102 DG H1' 102 DG H4' 2.45 4.09 (# DNA_30+60.ual:2.45-4.09) &rst iat=1671,1668, r1= 1.95, r2= 2.45, r3= 4.09, r4= 4.59, &end # # 102 DG H1' 102 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1671,1674, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 102 DG H2'1 102 DG H8 1.92 3.22 (# DNA_30+60.ual:1.92-3.22,DNA_120.ual:3.00-5.00) &rst iat=1690,1674, r1= 1.42, r2= 1.92, r3= 3.22, r4= 3.72, &end # # 102 DG H2'2 102 DG H8 2.60 4.34 (# DNA_30+60.ual:2.60-4.34,DNA_120.ual:3.00-5.00) &rst iat=1691,1674, r1= 2.10, r2= 2.60, r3= 4.34, r4= 4.84, &end # # 102 DG H4' 102 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1668,1674, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 102 DG H1' 103 DG H8 3.00 5.00 (# DNA_30+60.ual:3.12-4.22,DNA_120.ual:3.00-5.00) &rst iat=1671,1707, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 102 DG H2'1 103 DG H8 2.48 4.14 (# DNA_30+60.ual:2.48-4.14,DNA_120.ual:3.00-5.00) &rst iat=1690,1707, r1= 1.98, r2= 2.48, r3= 4.14, r4= 4.64, &end # # 102 DG H2'2 103 DG H8 2.01 3.35 (# DNA_30+60.ual:2.01-3.35,DNA_120.ual:3.00-5.00) &rst iat=1691,1707, r1= 1.51, r2= 2.01, r3= 3.35, r4= 3.85, &end # # 102 DG H3' 103 DG H8 2.81 4.67 (# DNA_30+60.ual:2.81-4.67,DNA_120.ual:3.00-5.00) &rst iat=1688,1707, r1= 2.31, r2= 2.81, r3= 4.67, r4= 5.17, &end # # 103 DG H1' 103 DG H2'2 1.91 3.17 (# DNA_30+60.ual:1.91-3.17) &rst iat=1704,1724, r1= 1.41, r2= 1.91, r3= 3.17, r4= 3.67, &end # # 103 DG H1' 103 DG H4' 1.99 3.31 (# DNA_30+60.ual:1.99-3.31) &rst iat=1704,1701, r1= 1.49, r2= 1.99, r3= 3.31, r4= 3.81, &end # # 103 DG H2'2 103 DG H8 2.16 3.60 (# DNA_30+60.ual:2.16-3.60,DNA_120.ual:3.00-5.00) &rst iat=1724,1707, r1= 1.66, r2= 2.16, r3= 3.60, r4= 4.10, &end # # 103 DG H3' 103 DG H4' 1.99 3.33 (# DNA_30+60.ual:1.99-3.33) &rst iat=1721,1701, r1= 1.49, r2= 1.99, r3= 3.33, r4= 3.83, &end # # 103 DG H3' 103 DG Q5' 2.16 3.60 (# DNA_30+60.ual:2.16-3.60) &rst iat=1721, -1, r1= 1.66, r2= 2.16, r3= 3.98, r4= 4.48, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1698,1699, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 103 DG H2'2 104 DG H8 2.42 4.02 (# DNA_30+60.ual:2.42-4.02,DNA_120.ual:3.00-5.00) &rst iat=1724,1740, r1= 1.92, r2= 2.42, r3= 4.02, r4= 4.52, &end # # 104 DG H1' 104 DG H2'1 2.40 4.00 (# DNA_30+60.ual:2.40-4.00) &rst iat=1737,1756, r1= 1.90, r2= 2.40, r3= 4.00, r4= 4.50, &end # # 104 DG H1' 104 DG H2'2 2.06 3.42 (# DNA_30+60.ual:2.06-3.42) &rst iat=1737,1757, r1= 1.56, r2= 2.06, r3= 3.42, r4= 3.92, &end # # 104 DG H1' 104 DG H4' 2.18 3.64 (# DNA_30+60.ual:2.18-3.64) &rst iat=1737,1734, r1= 1.68, r2= 2.18, r3= 3.64, r4= 4.14, &end # # 104 DG H1' 104 DG H8 3.00 5.00 (# DNA_30+60.ual:3.34-4.52,DNA_120.ual:3.00-5.00) &rst iat=1737,1740, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 104 DG H2'1 104 DG H3' 1.80 3.00 (# DNA_30+60.ual:1.80-3.00) &rst iat=1756,1754, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 104 DG H2'1 104 DG H8 2.09 3.49 (# DNA_30+60.ual:2.09-3.49,DNA_120.ual:3.00-5.00) &rst iat=1756,1740, r1= 1.59, r2= 2.09, r3= 3.49, r4= 3.99, &end # # 104 DG H2'2 104 DG H8 2.43 4.07 (# DNA_30+60.ual:2.43-4.07,DNA_120.ual:3.00-5.00) &rst iat=1757,1740, r1= 1.93, r2= 2.43, r3= 4.07, r4= 4.57, &end # # 104 DG H3' 104 DG H4' 2.24 3.74 (# DNA_30+60.ual:2.24-3.74) &rst iat=1754,1734, r1= 1.74, r2= 2.24, r3= 3.74, r4= 4.24, &end # # 104 DG H1' 105 DA H8 2.56 3.46 (# DNA_30+60.ual:2.56-3.46,DNA_120.ual:3.00-5.00) &rst iat=1737,1773, r1= 2.06, r2= 2.56, r3= 3.46, r4= 3.96, &end # # 104 DG H2'2 105 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1757,1773, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H1' 105 DA H2 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1770,1782, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H1' 105 DA H2'1 2.18 3.64 (# DNA_30+60.ual:2.18-3.64) &rst iat=1770,1788, r1= 1.68, r2= 2.18, r3= 3.64, r4= 4.14, &end # # 105 DA H1' 105 DA H2'2 1.84 3.08 (# DNA_30+60.ual:1.84-3.08) &rst iat=1770,1789, r1= 1.34, r2= 1.84, r3= 3.08, r4= 3.58, &end # # 105 DA H1' 105 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1770,1773, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H2'2 105 DA H3' 1.91 3.19 (# DNA_30+60.ual:1.91-3.19) &rst iat=1789,1786, r1= 1.41, r2= 1.91, r3= 3.19, r4= 3.69, &end # # 105 DA H2'2 105 DA H8 2.34 3.90 (# DNA_30+60.ual:2.34-3.90,DNA_120.ual:3.00-5.00) &rst iat=1789,1773, r1= 1.84, r2= 2.34, r3= 3.90, r4= 4.40, &end # # 105 DA H3' 105 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1786,1773, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H3' 105 DA Q5' 2.06 3.44 (# DNA_30+60.ual:2.06-3.44) &rst iat=1786, -1, r1= 1.56, r2= 2.06, r3= 3.81, r4= 4.31, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1764,1765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 105 DA H8 105 DA Q5' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1773, -1, r1= 2.50, r2= 3.00, r3= 5.47, r4= 5.97, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1764,1765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 105 DA H1' 106 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1770,1805, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H2'1 106 DG H8 3.00 5.00 (# DNA_30+60.ual:3.09-5.15,DNA_120.ual:3.00-5.00) &rst iat=1788,1805, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H2'2 106 DG H8 2.37 3.94 (# DNA_30+60.ual:2.37-3.94,DNA_120.ual:3.00-5.00) &rst iat=1789,1805, r1= 1.87, r2= 2.37, r3= 3.94, r4= 4.44, &end # # 105 DA H3' 106 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1786,1805, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 105 DA H2 117 DC H1' 2.44 3.30 (# DNA_30+60.ual:2.44-3.30,DNA_120.ual:3.00-5.00) &rst iat=1782,2149, r1= 1.94, r2= 2.44, r3= 3.30, r4= 3.80, &end # # 106 DG H1' 106 DG H2'1 2.49 4.15 (# DNA_30+60.ual:2.49-4.15) &rst iat=1802,1821, r1= 1.99, r2= 2.49, r3= 4.15, r4= 4.65, &end # # 106 DG H1' 106 DG H2'2 1.93 3.23 (# DNA_30+60.ual:1.93-3.23) &rst iat=1802,1822, r1= 1.43, r2= 1.93, r3= 3.23, r4= 3.73, &end # # 106 DG H1' 106 DG H4' 2.38 3.98 (# DNA_30+60.ual:2.38-3.98) &rst iat=1802,1799, r1= 1.88, r2= 2.38, r3= 3.98, r4= 4.48, &end # # 106 DG H1' 106 DG H8 3.00 5.00 (# DNA_30+60.ual:3.71-5.03,DNA_120.ual:3.00-5.00) &rst iat=1802,1805, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 106 DG H2'1 106 DG H8 2.13 3.53 (# DNA_30+60.ual:2.13-3.53,DNA_120.ual:3.00-5.00) &rst iat=1821,1805, r1= 1.63, r2= 2.13, r3= 3.53, r4= 4.03, &end # # 106 DG H2'2 106 DG H8 3.00 5.00 (# DNA_30+60.ual:3.12-5.20,DNA_120.ual:3.00-5.00) &rst iat=1822,1805, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 106 DG H3' 106 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1819,1805, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 106 DG H1' 107 DA H8 3.00 5.00 (# DNA_30+60.ual:3.21-4.35,DNA_120.ual:3.00-5.00) &rst iat=1802,1838, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 106 DG H2'1 107 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1821,1838, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 106 DG H2'2 107 DA H8 1.97 3.27 (# DNA_30+60.ual:1.97-3.27,DNA_120.ual:3.00-5.00) &rst iat=1822,1838, r1= 1.47, r2= 1.97, r3= 3.27, r4= 3.77, &end # # 107 DA H1' 107 DA H2'2 1.83 3.03 (# DNA_30+60.ual:1.83-3.03) &rst iat=1835,1854, r1= 1.33, r2= 1.83, r3= 3.03, r4= 3.53, &end # # 107 DA H1' 107 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1835,1838, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 107 DA H2'1 107 DA H8 2.06 3.42 (# DNA_30+60.ual:2.06-3.42,DNA_120.ual:3.00-5.00) &rst iat=1853,1838, r1= 1.56, r2= 2.06, r3= 3.42, r4= 3.92, &end # # 107 DA H3' 107 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1851,1838, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 107 DA H1' 108 DC H6 3.00 5.00 (# DNA_30+60.ual:3.18-4.30,DNA_120.ual:3.00-5.00) &rst iat=1835,1870, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 107 DA H2 108 DC H1' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1847,1867, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 107 DA H2'1 108 DC H6 2.18 3.64 (# DNA_30+60.ual:2.18-3.64,DNA_120.ual:3.00-5.00) &rst iat=1853,1870, r1= 1.68, r2= 2.18, r3= 3.64, r4= 4.14, &end # # 107 DA H2'2 108 DC H6 1.86 3.10 (# DNA_30+60.ual:1.86-3.10,DNA_120.ual:3.00-5.00) &rst iat=1854,1870, r1= 1.36, r2= 1.86, r3= 3.10, r4= 3.60, &end # # 107 DA H3' 108 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1851,1870, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 107 DA H8 108 DC H5 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1838,1872, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 107 DA H2 115 DC H1' 3.00 5.00 (# DNA_30+60.ual:3.26-4.40,DNA_120.ual:3.00-5.00) &rst iat=1847,2087, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 108 DC H1' 108 DC H2'2 1.77 2.94 (# DNA_30+60.ual:1.77-2.94) &rst iat=1867,1884, r1= 1.27, r2= 1.77, r3= 2.94, r4= 3.44, &end # # 108 DC H1' 108 DC H4' 2.06 3.44 (# DNA_30+60.ual:2.06-3.44) &rst iat=1867,1864, r1= 1.56, r2= 2.06, r3= 3.44, r4= 3.94, &end # # 108 DC H1' 108 DC H6 2.93 3.97 (# DNA_30+60.ual:2.93-3.97,DNA_120.ual:3.00-5.00) &rst iat=1867,1870, r1= 2.43, r2= 2.93, r3= 3.97, r4= 4.47, &end # # 108 DC H2'1 108 DC H6 1.73 2.89 (# DNA_30+60.ual:1.73-2.89,DNA_120.ual:3.00-5.00) &rst iat=1883,1870, r1= 1.23, r2= 1.73, r3= 2.89, r4= 3.39, &end # # 108 DC H2'2 108 DC H6 2.58 4.28 (# DNA_30+60.ual:2.58-4.28,DNA_120.ual:3.00-5.00) &rst iat=1884,1870, r1= 2.08, r2= 2.58, r3= 4.28, r4= 4.78, &end # # 108 DC H3' 108 DC H6 2.67 4.47 (# DNA_30+60.ual:2.67-4.47,DNA_120.ual:3.00-5.00) &rst iat=1881,1870, r1= 2.17, r2= 2.67, r3= 4.47, r4= 4.97, &end # # 108 DC H4' 108 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1864,1870, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 108 DC H5 108 DC H6 2.01 2.73 (# DNA_30+60.ual:2.01-2.73,DNA_120.ual:3.00-5.00) &rst iat=1872,1870, r1= 1.51, r2= 2.01, r3= 2.73, r4= 3.23, &end # # 108 DC H1' 109 DC H6 3.00 5.00 (# DNA_30+60.ual:3.83-5.17,DNA_120.ual:3.00-5.00) &rst iat=1867,1900, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 108 DC H2'2 109 DC H6 2.14 3.58 (# DNA_30+60.ual:2.14-3.58,DNA_120.ual:3.00-5.00) &rst iat=1884,1900, r1= 1.64, r2= 2.14, r3= 3.58, r4= 4.08, &end # # 108 DC H6 109 DC H5 3.00 5.00 (# DNA_30+60.ual:3.29-4.45,DNA_120.ual:3.00-5.00) &rst iat=1870,1902, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 109 DC H1' 109 DC H2'1 2.17 3.62 (# DNA_30+60.ual:2.17-3.62) &rst iat=1897,1913, r1= 1.67, r2= 2.17, r3= 3.62, r4= 4.12, &end # # 109 DC H1' 109 DC H4' 2.03 3.39 (# DNA_30+60.ual:2.03-3.39) &rst iat=1897,1894, r1= 1.53, r2= 2.03, r3= 3.39, r4= 3.89, &end # # 109 DC H1' 109 DC H6 3.00 5.00 (# DNA_30+60.ual:3.19-4.31,DNA_120.ual:3.00-5.00) &rst iat=1897,1900, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 109 DC H2'2 109 DC H3' 2.13 3.56 (# DNA_30+60.ual:2.13-3.56) &rst iat=1914,1911, r1= 1.63, r2= 2.13, r3= 3.56, r4= 4.06, &end # # 109 DC H2'2 109 DC H6 2.35 3.91 (# DNA_30+60.ual:2.35-3.91,DNA_120.ual:3.00-5.00) &rst iat=1914,1900, r1= 1.85, r2= 2.35, r3= 3.91, r4= 4.41, &end # # 109 DC H3' 109 DC H4' 2.07 3.47 (# DNA_30+60.ual:2.07-3.47) &rst iat=1911,1894, r1= 1.57, r2= 2.07, r3= 3.47, r4= 3.97, &end # # 109 DC H4' 109 DC H6 2.56 4.26 (# DNA_30+60.ual:2.56-4.26,DNA_120.ual:3.00-5.00) &rst iat=1894,1900, r1= 2.06, r2= 2.56, r3= 4.26, r4= 4.76, &end # # 109 DC H5 109 DC H6 1.98 2.68 (# DNA_30+60.ual:1.98-2.68,DNA_120.ual:3.00-5.00) &rst iat=1902,1900, r1= 1.48, r2= 1.98, r3= 2.68, r4= 3.18, &end # # 109 DC H1' 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1897,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 109 DC H2'1 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1913,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 109 DC H2'2 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1914,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 109 DC H3' 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1911,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 110 DG3 H1' 110 DG3 H2'1 1.70 3.52 (# DNA_30+60.ual:1.70-3.52) &rst iat=1927,1946, r1= 1.20, r2= 1.70, r3= 3.52, r4= 4.02, &end # # 110 DG3 H1' 110 DG3 H2'2 1.46 3.04 (# DNA_30+60.ual:1.46-3.04) &rst iat=1927,1947, r1= 0.96, r2= 1.46, r3= 3.04, r4= 3.54, &end # # 110 DG3 H1' 110 DG3 H4' 2.29 4.77 (# DNA_30+60.ual:2.29-4.77) &rst iat=1927,1924, r1= 1.79, r2= 2.29, r3= 4.77, r4= 5.27, &end # # 110 DG3 H1' 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1927,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 110 DG3 H2'2 110 DG3 H8 1.82 3.78 (# DNA_30+60.ual:1.82-3.78,DNA_120.ual:3.00-5.00) &rst iat=1947,1930, r1= 1.32, r2= 1.82, r3= 3.78, r4= 4.28, &end # # 110 DG3 H3' 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1944,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 110 DG3 H4' 110 DG3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1924,1930, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 111 DC5 H1' 111 DC5 H2'1 2.10 4.34 (# DNA_30+60.ual:2.10-4.34) &rst iat=1959,1975, r1= 1.60, r2= 2.10, r3= 4.34, r4= 4.84, &end # # 111 DC5 H1' 111 DC5 H4' 1.74 3.62 (# DNA_30+60.ual:1.74-3.62) &rst iat=1959,1956, r1= 1.24, r2= 1.74, r3= 3.62, r4= 4.12, &end # # 111 DC5 H1' 111 DC5 H6 2.39 3.99 (# DNA_30+60.ual:2.39-3.99,DNA_120.ual:3.00-5.00) &rst iat=1959,1962, r1= 1.89, r2= 2.39, r3= 3.99, r4= 4.49, &end # # 111 DC5 H2'1 111 DC5 H6 1.80 3.72 (# DNA_30+60.ual:1.80-3.72,DNA_120.ual:3.00-5.00) &rst iat=1975,1962, r1= 1.30, r2= 1.80, r3= 3.72, r4= 4.22, &end # # 111 DC5 H2'2 111 DC5 H6 1.93 3.99 (# DNA_30+60.ual:1.93-3.99,DNA_120.ual:3.00-5.00) &rst iat=1976,1962, r1= 1.43, r2= 1.93, r3= 3.99, r4= 4.49, &end # # 111 DC5 H3' 111 DC5 H6 2.55 5.31 (# DNA_30+60.ual:2.55-5.31,DNA_120.ual:3.00-5.00) &rst iat=1973,1962, r1= 2.05, r2= 2.55, r3= 5.31, r4= 5.81, &end # # 111 DC5 H3' 111 DC5 Q5' 2.01 4.17 (# DNA_30+60.ual:2.01-4.17) &rst iat=1973, -1, r1= 1.51, r2= 2.01, r3= 4.59, r4= 5.09, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1953,1954, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 111 DC5 H5 111 DC5 H6 1.76 2.92 (# DNA_30+60.ual:1.76-2.92,DNA_120.ual:3.00-5.00) &rst iat=1964,1962, r1= 1.26, r2= 1.76, r3= 2.92, r4= 3.42, &end # # 111 DC5 H1' 112 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1959,1992, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 111 DC5 H2'1 112 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1975,1992, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 111 DC5 H3' 112 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1973,1992, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 112 DG H1' 112 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1989,1992, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 112 DG H2'2 112 DG H3' 1.87 3.13 (# DNA_30+60.ual:1.87-3.13) &rst iat=2009,2006, r1= 1.37, r2= 1.87, r3= 3.13, r4= 3.63, &end # # 112 DG H3' 112 DG H4' 2.49 4.15 (# DNA_30+60.ual:2.49-4.15) &rst iat=2006,1986, r1= 1.99, r2= 2.49, r3= 4.15, r4= 4.65, &end # # 112 DG H3' 112 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2006,1992, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 112 DG H4' 112 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=1986,1992, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 112 DG H1' 113 DG H8 2.78 3.76 (# DNA_30+60.ual:2.78-3.76,DNA_120.ual:3.00-5.00) &rst iat=1989,2025, r1= 2.28, r2= 2.78, r3= 3.76, r4= 4.26, &end # # 112 DG H3' 113 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2006,2025, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 113 DG H1' 113 DG H2'1 2.15 3.59 (# DNA_30+60.ual:2.15-3.59) &rst iat=2022,2041, r1= 1.65, r2= 2.15, r3= 3.59, r4= 4.09, &end # # 113 DG H1' 113 DG H2'2 1.80 3.00 (# DNA_30+60.ual:1.80-3.00) &rst iat=2022,2042, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 113 DG H1' 113 DG H4' 2.48 4.13 (# DNA_30+60.ual:2.48-4.13) &rst iat=2022,2019, r1= 1.98, r2= 2.48, r3= 4.13, r4= 4.63, &end # # 113 DG H1' 113 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2022,2025, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 113 DG H2'1 113 DG H8 1.97 3.27 (# DNA_30+60.ual:1.97-3.27,DNA_120.ual:3.00-5.00) &rst iat=2041,2025, r1= 1.47, r2= 1.97, r3= 3.27, r4= 3.77, &end # # 113 DG H2'2 113 DG H8 2.82 4.72 (# DNA_30+60.ual:2.82-4.72,DNA_120.ual:3.00-5.00) &rst iat=2042,2025, r1= 2.32, r2= 2.82, r3= 4.72, r4= 5.22, &end # # 113 DG H3' 113 DG H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2039,2025, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 113 DG H2'1 114 DT H6 2.43 4.07 (# DNA_30+60.ual:2.43-4.07,DNA_120.ual:3.00-5.00) &rst iat=2041,2058, r1= 1.93, r2= 2.43, r3= 4.07, r4= 4.57, &end # # 113 DG H2'2 114 DT H6 1.77 2.95 (# DNA_30+60.ual:1.77-2.95,DNA_120.ual:3.00-5.00) &rst iat=2042,2058, r1= 1.27, r2= 1.77, r3= 2.95, r4= 3.45, &end # # 113 DG H8 114 DT H7 3.00 5.00 (# DNA_30+60.ual:3.24-4.38,DNA_120.ual:3.00-5.00) &rst iat=2025, -1, r1= 2.50, r2= 3.00, r3= 5.69, r4= 6.19, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 114 DT H1' 114 DT H2'2 1.87 3.13 (# DNA_30+60.ual:1.87-3.13) &rst iat=2055,2074, r1= 1.37, r2= 1.87, r3= 3.13, r4= 3.63, &end # # 114 DT H1' 114 DT H4' 2.22 3.70 (# DNA_30+60.ual:2.22-3.70) &rst iat=2055,2052, r1= 1.72, r2= 2.22, r3= 3.70, r4= 4.20, &end # # 114 DT H2'1 114 DT H6 1.61 2.67 (# DNA_30+60.ual:1.61-2.67,DNA_120.ual:3.00-5.00) &rst iat=2073,2058, r1= 1.11, r2= 1.61, r3= 2.67, r4= 3.17, &end # # 114 DT H2'2 114 DT H3' 2.03 3.39 (# DNA_30+60.ual:2.03-3.39) &rst iat=2074,2071, r1= 1.53, r2= 2.03, r3= 3.39, r4= 3.89, &end # # 114 DT H2'2 114 DT H6 2.14 3.58 (# DNA_30+60.ual:2.14-3.58,DNA_120.ual:3.00-5.00) &rst iat=2074,2058, r1= 1.64, r2= 2.14, r3= 3.58, r4= 4.08, &end # # 114 DT H4' 114 DT H6 2.68 4.48 (# DNA_30+60.ual:2.68-4.48,DNA_120.ual:3.00-5.00) &rst iat=2052,2058, r1= 2.18, r2= 2.68, r3= 4.48, r4= 4.98, &end # # 114 DT H6 114 DT H7 2.07 2.79 (# DNA_30+60.ual:2.07-2.79,DNA_120.ual:3.00-5.00) &rst iat=2058, -1, r1= 1.57, r2= 2.07, r3= 3.28, r4= 3.78, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2061,2062,2063, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 114 DT H1' 115 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2055,2090, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 114 DT H2'2 115 DC H6 1.96 3.26 (# DNA_30+60.ual:1.96-3.26,DNA_120.ual:3.00-5.00) &rst iat=2074,2090, r1= 1.46, r2= 1.96, r3= 3.26, r4= 3.76, &end # # 114 DT H3' 115 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2071,2090, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 114 DT H6 115 DC H5 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2058,2092, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 115 DC H1' 115 DC H2'2 1.80 3.00 (# DNA_30+60.ual:1.80-3.00) &rst iat=2087,2104, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 115 DC H1' 115 DC H4' 2.04 3.40 (# DNA_30+60.ual:2.04-3.40) &rst iat=2087,2084, r1= 1.54, r2= 2.04, r3= 3.40, r4= 3.90, &end # # 115 DC H1' 115 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2087,2090, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 115 DC H2'2 115 DC H6 2.72 4.52 (# DNA_30+60.ual:2.72-4.52,DNA_120.ual:3.00-5.00) &rst iat=2104,2090, r1= 2.22, r2= 2.72, r3= 4.52, r4= 5.02, &end # # 115 DC H3' 115 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2101,2090, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 115 DC H5 115 DC H6 2.14 2.90 (# DNA_30+60.ual:2.14-2.90,DNA_120.ual:3.00-5.00) &rst iat=2092,2090, r1= 1.64, r2= 2.14, r3= 2.90, r4= 3.40, &end # # 115 DC H1' 116 DT H6 3.00 5.00 (# DNA_30+60.ual:3.30-4.46,DNA_120.ual:3.00-5.00) &rst iat=2087,2120, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 115 DC H2'1 116 DT H6 2.19 3.65 (# DNA_30+60.ual:2.19-3.65,DNA_120.ual:3.00-5.00) &rst iat=2103,2120, r1= 1.69, r2= 2.19, r3= 3.65, r4= 4.15, &end # # 115 DC H2'2 116 DT H6 2.02 3.38 (# DNA_30+60.ual:2.02-3.38,DNA_120.ual:3.00-5.00) &rst iat=2104,2120, r1= 1.52, r2= 2.02, r3= 3.38, r4= 3.88, &end # # 116 DT H1' 116 DT H4' 1.99 3.31 (# DNA_30+60.ual:1.99-3.31) &rst iat=2117,2114, r1= 1.49, r2= 1.99, r3= 3.31, r4= 3.81, &end # # 116 DT H1' 116 DT H6 3.00 5.00 (# DNA_30+60.ual:3.09-4.17,DNA_120.ual:3.00-5.00) &rst iat=2117,2120, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 116 DT H2'1 116 DT H3' 1.66 2.76 (# DNA_30+60.ual:1.66-2.76) &rst iat=2135,2133, r1= 1.16, r2= 1.66, r3= 2.76, r4= 3.26, &end # # 116 DT H2'1 116 DT H6 1.64 2.74 (# DNA_30+60.ual:1.64-2.74,DNA_120.ual:3.00-5.00) &rst iat=2135,2120, r1= 1.14, r2= 1.64, r3= 2.74, r4= 3.24, &end # # 116 DT H2'2 116 DT H3' 2.06 3.44 (# DNA_30+60.ual:2.06-3.44) &rst iat=2136,2133, r1= 1.56, r2= 2.06, r3= 3.44, r4= 3.94, &end # # 116 DT H2'2 116 DT H6 2.36 3.92 (# DNA_30+60.ual:2.36-3.92,DNA_120.ual:3.00-5.00) &rst iat=2136,2120, r1= 1.86, r2= 2.36, r3= 3.92, r4= 4.42, &end # # 116 DT H3' 116 DT H6 2.49 4.15 (# DNA_30+60.ual:2.49-4.15,DNA_120.ual:3.00-5.00) &rst iat=2133,2120, r1= 1.99, r2= 2.49, r3= 4.15, r4= 4.65, &end # # 116 DT H4' 116 DT H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2114,2120, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 116 DT H6 116 DT H7 2.06 2.78 (# DNA_30+60.ual:2.06-2.78,DNA_120.ual:3.00-5.00) &rst iat=2120, -1, r1= 1.56, r2= 2.06, r3= 3.27, r4= 3.77, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2123,2124,2125, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 116 DT H1' 117 DC H6 2.86 3.88 (# DNA_30+60.ual:2.86-3.88,DNA_120.ual:3.00-5.00) &rst iat=2117,2152, r1= 2.36, r2= 2.86, r3= 3.88, r4= 4.38, &end # # 116 DT H2'1 117 DC H6 2.13 3.56 (# DNA_30+60.ual:2.13-3.56,DNA_120.ual:3.00-5.00) &rst iat=2135,2152, r1= 1.63, r2= 2.13, r3= 3.56, r4= 4.06, &end # # 116 DT H2'2 117 DC H6 1.89 3.15 (# DNA_30+60.ual:1.89-3.15,DNA_120.ual:3.00-5.00) &rst iat=2136,2152, r1= 1.39, r2= 1.89, r3= 3.15, r4= 3.65, &end # # 116 DT H3' 117 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2133,2152, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 117 DC H1' 117 DC H4' 1.92 3.20 (# DNA_30+60.ual:1.92-3.20) &rst iat=2149,2146, r1= 1.42, r2= 1.92, r3= 3.20, r4= 3.70, &end # # 117 DC H1' 117 DC H6 2.77 3.75 (# DNA_30+60.ual:2.77-3.75,DNA_120.ual:3.00-5.00) &rst iat=2149,2152, r1= 2.27, r2= 2.77, r3= 3.75, r4= 4.25, &end # # 117 DC H2'1 117 DC H6 1.95 3.25 (# DNA_30+60.ual:1.95-3.25,DNA_120.ual:3.00-5.00) &rst iat=2165,2152, r1= 1.45, r2= 1.95, r3= 3.25, r4= 3.75, &end # # 117 DC H3' 117 DC H6 2.30 3.84 (# DNA_30+60.ual:2.30-3.84,DNA_120.ual:3.00-5.00) &rst iat=2163,2152, r1= 1.80, r2= 2.30, r3= 3.84, r4= 4.34, &end # # 117 DC H5 117 DC H6 2.12 2.88 (# DNA_30+60.ual:2.12-2.88,DNA_120.ual:3.00-5.00) &rst iat=2154,2152, r1= 1.62, r2= 2.12, r3= 2.88, r4= 3.38, &end # # 117 DC H1' 118 DC H6 3.00 5.00 (# DNA_30+60.ual:3.08-4.16,DNA_120.ual:3.00-5.00) &rst iat=2149,2182, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 117 DC H2'1 118 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2165,2182, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 117 DC H2'2 118 DC H6 1.94 3.24 (# DNA_30+60.ual:1.94-3.24,DNA_120.ual:3.00-5.00) &rst iat=2166,2182, r1= 1.44, r2= 1.94, r3= 3.24, r4= 3.74, &end # # 117 DC H6 118 DC H5 3.00 5.00 (# DNA_30+60.ual:3.43-4.65,DNA_120.ual:3.00-5.00) &rst iat=2152,2184, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 118 DC H1' 118 DC H2'1 2.30 3.84 (# DNA_30+60.ual:2.30-3.84) &rst iat=2179,2195, r1= 1.80, r2= 2.30, r3= 3.84, r4= 4.34, &end # # 118 DC H1' 118 DC H2'2 1.75 2.91 (# DNA_30+60.ual:1.75-2.91) &rst iat=2179,2196, r1= 1.25, r2= 1.75, r3= 2.91, r4= 3.41, &end # # 118 DC H1' 118 DC H4' 2.26 3.76 (# DNA_30+60.ual:2.26-3.76) &rst iat=2179,2176, r1= 1.76, r2= 2.26, r3= 3.76, r4= 4.26, &end # # 118 DC H1' 118 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2179,2182, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 118 DC H2'1 118 DC H6 1.69 2.83 (# DNA_30+60.ual:1.69-2.83,DNA_120.ual:3.00-5.00) &rst iat=2195,2182, r1= 1.19, r2= 1.69, r3= 2.83, r4= 3.33, &end # # 118 DC H2'2 118 DC H6 2.63 4.38 (# DNA_30+60.ual:2.63-4.38,DNA_120.ual:3.00-5.00) &rst iat=2196,2182, r1= 2.13, r2= 2.63, r3= 4.38, r4= 4.88, &end # # 118 DC H4' 118 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2176,2182, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 118 DC H5 118 DC H6 2.01 2.71 (# DNA_30+60.ual:2.01-2.71,DNA_120.ual:3.00-5.00) &rst iat=2184,2182, r1= 1.51, r2= 2.01, r3= 2.71, r4= 3.21, &end # # 118 DC H1' 119 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2179,2212, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 118 DC H2'1 119 DC H6 2.24 3.74 (# DNA_30+60.ual:2.24-3.74,DNA_120.ual:3.00-5.00) &rst iat=2195,2212, r1= 1.74, r2= 2.24, r3= 3.74, r4= 4.24, &end # # 118 DC H3' 119 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2193,2212, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 119 DC H1' 119 DC H2'2 1.83 3.03 (# DNA_30+60.ual:1.83-3.03) &rst iat=2209,2226, r1= 1.33, r2= 1.83, r3= 3.03, r4= 3.53, &end # # 119 DC H1' 119 DC H4' 2.38 3.98 (# DNA_30+60.ual:2.38-3.98) &rst iat=2209,2206, r1= 1.88, r2= 2.38, r3= 3.98, r4= 4.48, &end # # 119 DC H1' 119 DC H6 2.90 3.92 (# DNA_30+60.ual:2.90-3.92,DNA_120.ual:3.00-5.00) &rst iat=2209,2212, r1= 2.40, r2= 2.90, r3= 3.92, r4= 4.42, &end # # 119 DC H2'1 119 DC H6 1.62 2.70 (# DNA_30+60.ual:1.62-2.70,DNA_120.ual:3.00-5.00) &rst iat=2225,2212, r1= 1.12, r2= 1.62, r3= 2.70, r4= 3.20, &end # # 119 DC H2'2 119 DC H3' 1.96 3.26 (# DNA_30+60.ual:1.96-3.26) &rst iat=2226,2223, r1= 1.46, r2= 1.96, r3= 3.26, r4= 3.76, &end # # 119 DC H5 119 DC H6 2.07 2.79 (# DNA_30+60.ual:2.07-2.79,DNA_120.ual:3.00-5.00) &rst iat=2214,2212, r1= 1.57, r2= 2.07, r3= 2.79, r4= 3.29, &end # # 119 DC H1' 120 DA H8 3.00 5.00 (# DNA_30+60.ual:3.59-4.85,DNA_120.ual:3.00-5.00) &rst iat=2209,2242, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 119 DC H2'1 120 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2225,2242, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 119 DC H2'2 120 DA H8 2.18 3.64 (# DNA_30+60.ual:2.18-3.64,DNA_120.ual:3.00-5.00) &rst iat=2226,2242, r1= 1.68, r2= 2.18, r3= 3.64, r4= 4.14, &end # # 119 DC H3' 120 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2223,2242, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 120 DA H1' 120 DA H2 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2239,2251, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 120 DA H1' 120 DA H2'1 2.29 3.83 (# DNA_30+60.ual:2.29-3.83) &rst iat=2239,2257, r1= 1.79, r2= 2.29, r3= 3.83, r4= 4.33, &end # # 120 DA H1' 120 DA H2'2 1.77 2.94 (# DNA_30+60.ual:1.77-2.94) &rst iat=2239,2258, r1= 1.27, r2= 1.77, r3= 2.94, r4= 3.44, &end # # 120 DA H1' 120 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2239,2242, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 120 DA H2'1 120 DA H8 1.84 3.07 (# DNA_30+60.ual:1.84-3.07,DNA_120.ual:3.00-5.00) &rst iat=2257,2242, r1= 1.34, r2= 1.84, r3= 3.07, r4= 3.57, &end # # 120 DA H2'2 120 DA H8 2.48 4.13 (# DNA_30+60.ual:2.48-4.13,DNA_120.ual:3.00-5.00) &rst iat=2258,2242, r1= 1.98, r2= 2.48, r3= 4.13, r4= 4.63, &end # # 120 DA H3' 120 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2255,2242, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 120 DA H4' 120 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2236,2242, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 120 DA H1' 121 DT H6 2.78 3.76 (# DNA_30+60.ual:2.78-3.76,DNA_120.ual:3.00-5.00) &rst iat=2239,2274, r1= 2.28, r2= 2.78, r3= 3.76, r4= 4.26, &end # # 120 DA H2 121 DT H1' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2251,2271, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 120 DA H2'1 121 DT H6 1.99 3.31 (# DNA_30+60.ual:1.99-3.31,DNA_120.ual:3.00-5.00) &rst iat=2257,2274, r1= 1.49, r2= 1.99, r3= 3.31, r4= 3.81, &end # # 120 DA H2'2 121 DT H6 1.88 3.14 (# DNA_30+60.ual:1.88-3.14,DNA_120.ual:3.00-5.00) &rst iat=2258,2274, r1= 1.38, r2= 1.88, r3= 3.14, r4= 3.64, &end # # 120 DA H8 121 DT H7 2.71 3.67 (# DNA_30+60.ual:2.71-3.67,DNA_120.ual:3.00-5.00) &rst iat=2242, -1, r1= 2.21, r2= 2.71, r3= 4.26, r4= 4.76, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2277,2278,2279, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 121 DT H1' 121 DT H4' 2.17 3.62 (# DNA_30+60.ual:2.17-3.62) &rst iat=2271,2268, r1= 1.67, r2= 2.17, r3= 3.62, r4= 4.12, &end # # 121 DT H1' 121 DT H6 3.00 5.00 (# DNA_30+60.ual:3.21-4.35,DNA_120.ual:3.00-5.00) &rst iat=2271,2274, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 121 DT H2'1 121 DT H6 1.69 2.81 (# DNA_30+60.ual:1.69-2.81,DNA_120.ual:3.00-5.00) &rst iat=2289,2274, r1= 1.19, r2= 1.69, r3= 2.81, r4= 3.31, &end # # 121 DT H2'2 121 DT H3' 2.32 3.86 (# DNA_30+60.ual:2.32-3.86) &rst iat=2290,2287, r1= 1.82, r2= 2.32, r3= 3.86, r4= 4.36, &end # # 121 DT H2'2 121 DT H6 2.37 3.94 (# DNA_30+60.ual:2.37-3.94,DNA_120.ual:3.00-5.00) &rst iat=2290,2274, r1= 1.87, r2= 2.37, r3= 3.94, r4= 4.44, &end # # 121 DT H4' 121 DT H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2268,2274, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 121 DT H6 121 DT H7 1.96 2.65 (# DNA_30+60.ual:1.96-2.65,DNA_120.ual:3.00-5.00) &rst iat=2274, -1, r1= 1.46, r2= 1.96, r3= 3.13, r4= 3.63, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2277,2278,2279, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 121 DT H1' 122 DC H6 3.00 5.00 (# DNA_30+60.ual:4.20-5.68,DNA_120.ual:3.00-5.00) &rst iat=2271,2306, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 121 DT H2'1 122 DC H6 2.06 3.44 (# DNA_30+60.ual:2.06-3.44,DNA_120.ual:3.00-5.00) &rst iat=2289,2306, r1= 1.56, r2= 2.06, r3= 3.44, r4= 3.94, &end # # 121 DT H6 122 DC H5 2.98 4.03 (# DNA_30+60.ual:2.98-4.03,DNA_120.ual:3.00-5.00) &rst iat=2274,2308, r1= 2.48, r2= 2.98, r3= 4.03, r4= 4.53, &end # # 122 DC H1' 122 DC H2'2 1.91 3.17 (# DNA_30+60.ual:1.91-3.17) &rst iat=2303,2320, r1= 1.41, r2= 1.91, r3= 3.17, r4= 3.67, &end # # 122 DC H1' 122 DC H4' 2.11 3.51 (# DNA_30+60.ual:2.11-3.51) &rst iat=2303,2300, r1= 1.61, r2= 2.11, r3= 3.51, r4= 4.01, &end # # 122 DC H1' 122 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2303,2306, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 122 DC H2'1 122 DC H6 1.69 2.83 (# DNA_30+60.ual:1.69-2.83,DNA_120.ual:3.00-5.00) &rst iat=2319,2306, r1= 1.19, r2= 1.69, r3= 2.83, r4= 3.33, &end # # 122 DC H2'2 122 DC H6 2.53 4.23 (# DNA_30+60.ual:2.53-4.23,DNA_120.ual:3.00-5.00) &rst iat=2320,2306, r1= 2.03, r2= 2.53, r3= 4.23, r4= 4.73, &end # # 122 DC H3' 122 DC Q5' 2.19 3.65 (# DNA_30+60.ual:2.19-3.65) &rst iat=2317, -1, r1= 1.69, r2= 2.19, r3= 4.04, r4= 4.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2297,2298, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 122 DC H4' 122 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2300,2306, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 122 DC H5 122 DC H6 2.06 2.78 (# DNA_30+60.ual:2.06-2.78,DNA_120.ual:3.00-5.00) &rst iat=2308,2306, r1= 1.56, r2= 2.06, r3= 2.78, r4= 3.28, &end # # 122 DC H1' 123 DC H6 3.00 5.00 (# DNA_30+60.ual:3.28-4.44,DNA_120.ual:3.00-5.00) &rst iat=2303,2336, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 122 DC H2'1 123 DC H6 2.45 4.09 (# DNA_30+60.ual:2.45-4.09,DNA_120.ual:3.00-5.00) &rst iat=2319,2336, r1= 1.95, r2= 2.45, r3= 4.09, r4= 4.59, &end # # 122 DC H2'2 123 DC H6 2.02 3.38 (# DNA_30+60.ual:2.02-3.38,DNA_120.ual:3.00-5.00) &rst iat=2320,2336, r1= 1.52, r2= 2.02, r3= 3.38, r4= 3.88, &end # # 122 DC H3' 123 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2317,2336, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 123 DC H1' 123 DC H2'1 2.56 4.26 (# DNA_30+60.ual:2.56-4.26) &rst iat=2333,2349, r1= 2.06, r2= 2.56, r3= 4.26, r4= 4.76, &end # # 123 DC H1' 123 DC H2'2 1.73 2.88 (# DNA_30+60.ual:1.73-2.88) &rst iat=2333,2350, r1= 1.23, r2= 1.73, r3= 2.88, r4= 3.38, &end # # 123 DC H1' 123 DC H4' 2.12 3.52 (# DNA_30+60.ual:2.12-3.52) &rst iat=2333,2330, r1= 1.62, r2= 2.12, r3= 3.52, r4= 4.02, &end # # 123 DC H1' 123 DC H6 2.97 4.01 (# DNA_30+60.ual:2.97-4.01,DNA_120.ual:3.00-5.00) &rst iat=2333,2336, r1= 2.47, r2= 2.97, r3= 4.01, r4= 4.51, &end # # 123 DC H2'1 123 DC H3' 1.75 2.91 (# DNA_30+60.ual:1.75-2.91) &rst iat=2349,2347, r1= 1.25, r2= 1.75, r3= 2.91, r4= 3.41, &end # # 123 DC H2'1 123 DC H6 1.84 3.08 (# DNA_30+60.ual:1.84-3.08,DNA_120.ual:3.00-5.00) &rst iat=2349,2336, r1= 1.34, r2= 1.84, r3= 3.08, r4= 3.58, &end # # 123 DC H2'2 123 DC H3' 2.07 3.47 (# DNA_30+60.ual:2.07-3.47) &rst iat=2350,2347, r1= 1.57, r2= 2.07, r3= 3.47, r4= 3.97, &end # # 123 DC H2'2 123 DC H6 2.37 3.95 (# DNA_30+60.ual:2.37-3.95,DNA_120.ual:3.00-5.00) &rst iat=2350,2336, r1= 1.87, r2= 2.37, r3= 3.95, r4= 4.45, &end # # 123 DC H3' 123 DC H4' 2.00 3.34 (# DNA_30+60.ual:2.00-3.34) &rst iat=2347,2330, r1= 1.50, r2= 2.00, r3= 3.34, r4= 3.84, &end # # 123 DC H3' 123 DC H6 2.54 4.24 (# DNA_30+60.ual:2.54-4.24,DNA_120.ual:3.00-5.00) &rst iat=2347,2336, r1= 2.04, r2= 2.54, r3= 4.24, r4= 4.74, &end # # 123 DC H4' 123 DC H6 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2330,2336, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 123 DC H5 123 DC H6 2.00 2.70 (# DNA_30+60.ual:2.00-2.70,DNA_120.ual:3.00-5.00) &rst iat=2338,2336, r1= 1.50, r2= 2.00, r3= 2.70, r4= 3.20, &end # # 123 DC H1' 124 DA H8 3.00 5.00 (# DNA_30+60.ual:4.42-5.98,DNA_120.ual:3.00-5.00) &rst iat=2333,2366, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 123 DC H2'1 124 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2349,2366, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 123 DC H2'2 124 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2350,2366, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 123 DC H3' 124 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2347,2366, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 124 DA H1' 124 DA H2 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2363,2375, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 124 DA H1' 124 DA H2'1 2.36 3.92 (# DNA_30+60.ual:2.36-3.92) &rst iat=2363,2381, r1= 1.86, r2= 2.36, r3= 3.92, r4= 4.42, &end # # 124 DA H1' 124 DA H2'2 1.83 3.03 (# DNA_30+60.ual:1.83-3.03) &rst iat=2363,2382, r1= 1.33, r2= 1.83, r3= 3.03, r4= 3.53, &end # # 124 DA H1' 124 DA H4' 2.28 3.80 (# DNA_30+60.ual:2.28-3.80) &rst iat=2363,2360, r1= 1.78, r2= 2.28, r3= 3.80, r4= 4.30, &end # # 124 DA H2'2 124 DA H3' 1.84 3.08 (# DNA_30+60.ual:1.84-3.08) &rst iat=2382,2379, r1= 1.34, r2= 1.84, r3= 3.08, r4= 3.58, &end # # 124 DA H3' 124 DA H4' 2.13 3.55 (# DNA_30+60.ual:2.13-3.55) &rst iat=2379,2360, r1= 1.63, r2= 2.13, r3= 3.55, r4= 4.05, &end # # 124 DA H3' 124 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2379,2366, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 124 DA H4' 124 DA H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2360,2366, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 124 DA H2 125 DA3 H1' 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2375,2395, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 125 DA3 H1' 125 DA3 H4' 1.80 3.74 (# DNA_30+60.ual:1.80-3.74) &rst iat=2395,2392, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, &end # # 125 DA3 H1' 125 DA3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2395,2398, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 125 DA3 H2'2 125 DA3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2414,2398, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 125 DA3 H3' 125 DA3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2411,2398, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 125 DA3 H4' 125 DA3 H8 3.00 5.00 (# DNA_120.ual:3.00-5.00) &rst iat=2392,2398, r1= 2.50, r2= 3.00, r3= 5.00, r4= 5.50, &end # # 0 AMB 1:131 0 AMB 2:131 1.78 3.70 (# 1.12 H2'2 97 H2'2 117 # 1.12 H6 97 H6 117) &rst iat= -1, -1, r1= 1.28, r2= 1.78, r3= 4.64, r4= 5.14, rk2=20.0, rk3=20.0, ir6=1, igr1=1528,2166, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1512,2152, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:183 0 AMB 2:183 2.68 4.48 (# 1.12 H2'2 105 H2'2 107 # 1.12 H8 105 H8 107) &rst iat= -1, -1, r1= 2.18, r2= 2.68, r3= 5.62, r4= 6.12, igr1=1789,1854, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1773,1838, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:201 0 AMB 2:201 1.78 2.98 (# 1.20 H6 119 H8 103 H8 104 # 1.12 H5 119 H3' 103) &rst iat= -1, -1, r1= 1.28, r2= 1.78, r3= 4.01, r4= 4.51, igr1=2212,1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2214,1721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:276 0 AMB 2:276 1.62 2.72 (# 1.12 H1' 109 H1' 121 # 1.12 H2'2 109 H2'2 121) &rst iat= -1, -1, r1= 1.12, r2= 1.62, r3= 3.41, r4= 3.91, igr1=1897,2271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1914,2290, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:290 0 AMB 2:290 2.38 3.22 (# 1.12 H1' 104 H1' 106 # 1.12 H8 105 H8 107) &rst iat= -1, -1, r1= 1.88, r2= 2.38, r3= 4.04, r4= 4.54, igr1=1737,1802, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1773,1838, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:308 0 AMB 2:308 2.11 3.51 (# 1.12 H1' 122 H1' 116 # 1.12 H2'1 122 H2'1 116) &rst iat= -1, -1, r1= 1.61, r2= 2.11, r3= 4.40, r4= 4.90, igr1=2303,2117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2319,2135, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:355 0 AMB 2:355 2.52 4.20 (# 1.12 H1' 122 H1' 116 # 1.12 H4' 122 H4' 116) &rst iat= -1, -1, r1= 2.02, r2= 2.52, r3= 5.27, r4= 5.77, igr1=2303,2117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2300,2114, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:36 0 AMB 2:36 1.82 3.78 (# 1.20 H6 96 H6 97 H6 117 # 1.12 H2'2 97 H2'2 117) &rst iat= -1, -1, r1= 1.32, r2= 1.82, r3= 5.08, r4= 5.58, igr1=1480,1512,2152, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1528,2166, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:360 0 AMB 2:360 2.07 3.45 (# 1.12 H1' 120 H1' 107 # 1.35 H5'1 120 H5'2 120 H5'1 107 H5'2 107 H4' 120 H4' 107) &rst iat= -1, -1, r1= 1.57, r2= 2.07, r3= 5.22, r4= 5.72, igr1=2239,1835, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2233,2234,1829,1830,2236,1832, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:367 0 AMB 2:367 2.52 4.20 (# 1.12 H8 104 H6 119 # 1.12 H3' 104 H3' 119) &rst iat= -1, -1, r1= 2.02, r2= 2.52, r3= 5.27, r4= 5.77, igr1=1740,2212, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1754,2223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:373 0 AMB 2:373 2.26 3.76 (# 1.12 H6 109 H6 115 # 1.20 H3' 109 H3' 108 H3' 114) &rst iat= -1, -1, r1= 1.76, r2= 2.26, r3= 5.05, r4= 5.55, igr1=1900,2090, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1911,1881,2071, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:379 0 AMB 2:379 2.18 3.64 (# 1.12 H6 121 H6 114 # 1.12 H3' 121 H3' 114) &rst iat= -1, -1, r1= 1.68, r2= 2.18, r3= 4.57, r4= 5.07, igr1=2274,2058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2287,2071, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:380 0 AMB 2:380 2.93 4.89 (# 1.12 H6 121 H6 114 # 1.12 H3' 120 H3' 113) &rst iat= -1, -1, r1= 2.43, r2= 2.93, r3= 6.13, r4= 6.63, igr1=2274,2058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2255,2039, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:390 0 AMB 2:390 3.00 5.00 (# 1.12 H8 105 H8 107 # 1.12 H4' 105 H4' 107) &rst iat= -1, -1, r1= 2.50, r2= 3.00, r3= 6.27, r4= 6.77, igr1=1773,1838, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1767,1832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:400 0 AMB 2:400 3.00 5.00 (# 1.12 H8 99 H6 122 # 1.20 H5'1 99 H5'2 99 H4' 121) &rst iat= -1, -1, r1= 2.50, r2= 3.00, r3= 6.72, r4= 7.22, igr1=1577,2306, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1568,1569,2268, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:405 0 AMB 2:405 3.00 5.00 (# 1.12 H8 103 H6 119 # 1.12 H4' 102 H4' 118) &rst iat= -1, -1, r1= 2.50, r2= 3.00, r3= 6.27, r4= 6.77, igr1=1707,2212, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1668,2176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:406 0 AMB 2:406 2.45 5.07 (# 1.12 H6 97 H6 117 # 1.12 H4' 97 H4' 116) &rst iat= -1, -1, r1= 1.95, r2= 2.45, r3= 6.36, r4= 6.86, igr1=1512,2152, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1506,2114, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:407 0 AMB 2:407 3.00 5.00 (# 1.12 H6 97 H6 117 # 1.20 H5'1 97 H5'2 97 H4' 117) &rst iat= -1, -1, r1= 2.50, r2= 3.00, r3= 6.72, r4= 7.22, igr1=1512,2152, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1503,1504,2146, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:411 0 AMB 2:411 2.44 4.08 (# 1.20 H6 109 H6 115 H6 116 # 1.31 H4' 108 H5'1 115 H5'2 115 H5'1 116 H5'2 116) &rst iat= -1, -1, r1= 1.94, r2= 2.44, r3= 6.41, r4= 6.91, igr1=1900,2090,2120, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1864,2081,2082,2111,2112, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:58 0 AMB 2:58 1.84 3.08 (# 1.12 H8 99 H6 122 # 1.12 H2'1 99 H2'2 121) &rst iat= -1, -1, r1= 1.34, r2= 1.84, r3= 3.86, r4= 4.36, igr1=1577,2306, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1593,2290, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:71 0 AMB 2:71 2.43 5.05 (# 1.12 H8 110 H8 102 # 1.12 H2'1 109 H2'1 101) &rst iat= -1, -1, r1= 1.93, r2= 2.43, r3= 6.33, r4= 6.83, igr1=1930,1674, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1913,1657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:81 0 AMB 2:81 1.81 3.77 (# 1.12 H8 124 H8 125 # 1.12 H2'1 124 H2'1 125) &rst iat= -1, -1, r1= 1.31, r2= 1.81, r3= 4.73, r4= 5.23, igr1=2366,2398, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=2381,2413, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:85 0 AMB 2:85 2.17 3.62 (# 1.12 H8 107 H8 112 # 1.12 H2'2 107 H2'2 112) &rst iat= -1, -1, r1= 1.67, r2= 2.17, r3= 4.54, r4= 5.04, igr1=1838,1992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1854,2009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:88 0 AMB 2:88 1.71 3.53 (# 1.12 H8 105 H8 112 # 1.12 H2'1 105 H2'2 111) &rst iat= -1, -1, r1= 1.21, r2= 1.71, r3= 4.43, r4= 4.93, igr1=1773,1992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1788,1976, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:209 96 DT5 H1' 2.41 4.01 (# 1.12 H6 96 H6 97) &rst iat= -1,1477, r1= 1.91, r2= 2.41, r3= 4.49, r4= 4.99, igr1=1480,1512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:368 96 DT5 H3' 1.94 4.04 (# 1.12 H6 96 H6 97) &rst iat= -1,1493, r1= 1.44, r2= 1.94, r3= 4.52, r4= 5.02, igr1=1480,1512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:41 96 DT5 H2'1 1.49 3.09 (# 1.12 H6 96 H6 97) &rst iat= -1,1495, r1= 0.99, r2= 1.49, r3= 3.46, r4= 3.96, igr1=1480,1512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:42 96 DT5 H2'2 1.88 3.91 (# 1.12 H6 96 H6 97) &rst iat= -1,1496, r1= 1.38, r2= 1.88, r3= 4.38, r4= 4.88, igr1=1480,1512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:275 96 DT5 H1' 2.88 4.80 (# 1.12 H6 96 H6 97) &rst iat= -1,1477, r1= 2.38, r2= 2.88, r3= 5.38, r4= 5.88, igr1=1480,1512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:38 97 DT H7 1.72 2.86 (# 1.12 H6 97 H6 96) &rst iat= -1, -1, r1= 1.22, r2= 1.72, r3= 3.77, r4= 4.27, igr1=1512,1480, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1515,1516,1517, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:151 99 DG H8 2.26 3.76 (# 1.12 H2'2 99 H2'2 98) &rst iat= -1,1577, r1= 1.76, r2= 2.26, r3= 4.21, r4= 4.71, igr1=1561,1594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:60 99 DG H8 2.01 3.35 (# 1.12 H2'2 99 H2'2 98) &rst iat= -1,1577, r1= 1.51, r2= 2.01, r3= 3.75, r4= 4.25, igr1=1594,1561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:171 100 DA H8 1.96 3.26 (# 1.12 H2'2 99 H2'2 100) &rst iat= -1,1610, r1= 1.46, r2= 1.96, r3= 3.65, r4= 4.15, igr1=1594,1626, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:172 100 DA H8 1.98 3.28 (# 1.12 H2'1 99 H2'1 100) &rst iat= -1,1610, r1= 1.48, r2= 1.98, r3= 3.67, r4= 4.17, igr1=1593,1625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:75 100 DA H8 1.83 3.05 (# 1.12 H2'1 100 H2'1 99) &rst iat= -1,1610, r1= 1.33, r2= 1.83, r3= 3.42, r4= 3.92, igr1=1625,1593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:418 101 DT H6 3.00 5.00 (# 1.20 H4' 100 H5'1 101 H5'2 101) &rst iat= -1,1642, r1= 2.50, r2= 3.00, r3= 6.00, r4= 6.50, igr1=1604,1633,1634, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:356 102 DG H8 3.00 5.00 (# 1.12 H3' 101 H3' 102) &rst iat= -1,1674, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=1655,1688, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:221 103 DG H1' 2.88 3.90 (# 1.12 H8 103 H8 104) &rst iat= -1,1704, r1= 2.38, r2= 2.88, r3= 4.37, r4= 4.87, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:404 103 DG H4' 3.00 5.00 (# 1.12 H8 103 H8 104) &rst iat= -1,1701, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:49 103 DG H2'1 1.69 2.81 (# 1.12 H8 103 H8 104) &rst iat= -1,1723, r1= 1.19, r2= 1.69, r3= 3.15, r4= 3.65, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:50 103 DG H2'2 1.81 3.01 (# 1.12 H8 103 H8 104) &rst iat= -1,1724, r1= 1.31, r2= 1.81, r3= 3.37, r4= 3.87, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:140 103 DG H2'1 1.73 2.89 (# 1.12 H8 103 H8 104) &rst iat= -1,1723, r1= 1.23, r2= 1.73, r3= 3.24, r4= 3.74, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:288 103 DG H1' 3.00 5.00 (# 1.12 H8 103 H8 104) &rst iat= -1,1704, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:121 109 DC H6 1.67 2.77 (# 1.12 H2'1 108 H2'1 109) &rst iat= -1,1900, r1= 1.17, r2= 1.67, r3= 3.10, r4= 3.60, igr1=1883,1913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:29 109 DC H6 1.60 2.66 (# 1.12 H2'1 109 H2'1 108) &rst iat= -1,1900, r1= 1.10, r2= 1.60, r3= 2.98, r4= 3.48, igr1=1913,1883, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:169 110 DG3 H8 2.16 4.50 (# 1.12 H2'1 110 H2'2 109) &rst iat= -1,1930, r1= 1.66, r2= 2.16, r3= 5.04, r4= 5.54, igr1=1946,1914, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:73 110 DG3 H2'1 2.02 4.20 (# 1.12 H8 110 H8 102) &rst iat= -1,1946, r1= 1.52, r2= 2.02, r3= 4.70, r4= 5.20, igr1=1930,1674, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:182 112 DG H8 2.64 4.40 (# 1.12 H2'1 112 H2'2 112) &rst iat= -1,1992, r1= 2.14, r2= 2.64, r3= 4.93, r4= 5.43, igr1=2008,2009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:287 112 DG H1' 1.96 3.26 (# 1.12 H2'1 112 H2'2 112) &rst iat= -1,1989, r1= 1.46, r2= 1.96, r3= 3.65, r4= 4.15, igr1=2008,2009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:165 113 DG H8 2.17 3.62 (# 1.12 H2'1 112 H2'2 113) &rst iat= -1,2025, r1= 1.67, r2= 2.17, r3= 4.05, r4= 4.55, igr1=2008,2042, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:68 113 DG H8 1.78 2.98 (# 1.12 H2'1 112 H2'2 112) &rst iat= -1,2025, r1= 1.28, r2= 1.78, r3= 3.34, r4= 3.84, igr1=2008,2009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:306 114 DT H6 3.00 5.00 (# 1.12 H1' 113 H1' 114) &rst iat= -1,2058, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=2022,2055, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:239 114 DT H6 2.61 3.53 (# 1.12 H1' 113 H1' 114) &rst iat= -1,2058, r1= 2.11, r2= 2.61, r3= 3.95, r4= 4.45, igr1=2022,2055, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:124 115 DC H6 1.78 2.98 (# 1.12 H2'1 114 H2'1 115) &rst iat= -1,2090, r1= 1.28, r2= 1.78, r3= 3.34, r4= 3.84, igr1=2073,2103, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:32 115 DC H6 1.85 3.09 (# 1.12 H2'1 115 H2'1 114) &rst iat= -1,2090, r1= 1.35, r2= 1.85, r3= 3.46, r4= 3.96, igr1=2103,2073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:410 115 DC H6 3.00 5.00 (# 1.12 H4' 115 H4' 114) &rst iat= -1,2090, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=2084,2052, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:147 118 DC H6 1.78 2.98 (# 1.12 H2'1 118 H2'1 117) &rst iat= -1,2182, r1= 1.28, r2= 1.78, r3= 3.34, r4= 3.84, igr1=2195,2165, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:246 118 DC H1' 2.83 3.83 (# 1.12 H6 118 H6 119) &rst iat= -1,2179, r1= 2.33, r2= 2.83, r3= 4.29, r4= 4.79, igr1=2182,2212, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:364 118 DC H6 2.20 3.66 (# 1.12 H3' 118 H3' 117) &rst iat= -1,2182, r1= 1.70, r2= 2.20, r3= 4.10, r4= 4.60, igr1=2193,2163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:139 119 DC H6 2.06 3.42 (# 1.12 H2'2 118 H2'2 119) &rst iat= -1,2212, r1= 1.56, r2= 2.06, r3= 3.83, r4= 4.33, igr1=2196,2226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:44 119 DC H6 1.87 3.11 (# 1.12 H2'2 119 H2'2 118) &rst iat= -1,2212, r1= 1.37, r2= 1.87, r3= 3.48, r4= 3.98, igr1=2226,2196, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:388 120 DA H8 3.00 5.00 (# 1.20 H5'1 120 H5'2 120 H4' 119) &rst iat= -1,2242, r1= 2.50, r2= 3.00, r3= 6.00, r4= 6.50, igr1=2233,2234,2206, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:362 122 DC H6 2.76 4.60 (# 1.12 H3' 121 H3' 122) &rst iat= -1,2306, r1= 2.26, r2= 2.76, r3= 5.15, r4= 5.65, igr1=2287,2317, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:258 124 DA H1' 3.00 5.00 (# 1.12 H8 124 H8 125) &rst iat= -1,2363, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=2366,2398, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:80 124 DA H2'2 2.25 4.67 (# 1.12 H8 124 H8 125) &rst iat= -1,2382, r1= 1.75, r2= 2.25, r3= 5.23, r4= 5.73, igr1=2366,2398, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:178 124 DA H2'2 2.63 5.47 (# 1.12 H8 124 H8 125) &rst iat= -1,2382, r1= 2.13, r2= 2.63, r3= 6.13, r4= 6.63, igr1=2366,2398, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 2:326 124 DA H1' 3.00 5.00 (# 1.12 H8 124 H8 125) &rst iat= -1,2363, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=2366,2398, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:79 125 DA3 H2'2 3.00 5.00 (# 1.12 H8 124 H8 125) &rst iat= -1,2414, r1= 2.50, r2= 3.00, r3= 5.60, r4= 6.10, igr1=2366,2398, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:5 23 ALA MB 6.00 (# 5 -16.2295 was 5 mf) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.55, r4= 8.05, rk2=20.0, rk3=20.0, ir6=1, igr1=1707,1740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 364, 365, 366, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:63 0 AMB 2:63 5.00 (# 63 27.8689) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1=2176,1668, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1268,1269, 430, 431, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:125 17 LYS HD2 5.00 (# 125 45.9016) &rst iat= -1, 252, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1=2008,2009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:126 17 LYS HD3 5.00 (# 126 29.5082) &rst iat= -1, 253, r1= 1.30, r2= 1.80, r3= 5.60, r4= 6.10, igr1=2008,2009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:56 0 AMB 2:56 5.00 (# 56 7.04918) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1=2274,2058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1290,1291, 255, 256, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:196 73 LEU MDY 5.00 (# 196 2.45902) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1=1535,1536,1568,1569, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1108,1109,1110,1112,1113,1114, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:23 79 ALA MB 6.00 (# 23 -13.6066 was 5 mf pew) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, igr1=2173,2174,2203,2204, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:4 79 ALA MB 4.5 (# 4 348 mf) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.78, r4= 6.28, igr1=2182,2212, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:219 79 ALA HA 6.0 (# 219 5.2 mf) &rst iat= -1,1214, r1= 1.30, r2= 1.80, r3= 6.72, r4= 7.22, igr1=2182,2212, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:7 79 ALA MB 4.0 (# 7 96.3 mf) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.18, r4= 5.68, igr1=2196,2226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1216,1217,1218, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:130 0 AMB 2:130 3.00 (# 130 337.475) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.23, r4= 4.73, rk2=20.0, rk3=20.0, ir6=1, igr1= 824, 825,1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 807,1214, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HD+ 0 AMB 2:164 4.00 (# 164 129.838) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.35, r4= 6.85, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884,1645,1646,1647, 0, 0, 0, &end # # 19 TRP HB+ 0 AMB 2:330 5.00 (# 330 56.3108) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr1= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 297, 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR MG2 0 AMB 2:289 3.00 (# 289 314.049) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, igr1=1168,1169,1170, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 962, 963, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HA 0 AMB 2:311 5.00 (# 311 43.074) &rst iat= 280, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 297, 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HG- 0 AMB 2:150 5.00 (# 150 98.6976) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 824, 825, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 878, 879, 880, 882, 883, 884, 0, 0, 0, &end # # 0 AMB 1:319 0 AMB 2:319 3.00 (# 319 749.838) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 280, 372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 282, 283, 375, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 THR HB 0 AMB 2:277 4.00 (# 277 286.319) &rst iat=1166, -1, r1= 1.30, r2= 1.80, r3= 5.96, r4= 6.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 878, 879, 880, 882, 883, 884, 962, 963, 0, &end # # 76 THR HA 0 AMB 2:274 4.00 (# 274 144.456) &rst iat=1164, -1, r1= 1.30, r2= 1.80, r3= 5.96, r4= 6.46, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1182,1183,1184, 878, 879, 880, 882, 883, 884, 962, 963, 0, &end # # 19 TRP HB- 0 AMB 2:331 5.00 (# 331 24.348) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr1= 282, 283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 297, 538, 542, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:253 0 AMB 2:253 3.00 (# 253 610.754) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 345,1352, 389, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 398, 400, 401, 402,1435,1436, 0, 0, 0, 0, &end # # 53 ARG HD- 0 AMB 2:165 5.00 (# 165 83.9818) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 827, 828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 878, 879, 880, 882, 883, 884,1645,1646,1647, 0, 0, 0, &end # # 65 THR MG2 0 AMB 2:221 3.00 (# 221 406.845) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.94, r4= 4.44, igr1=1017,1018,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1013,1089, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:310 0 AMB 2:310 3.00 (# 310 665.783) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.23, r4= 4.73, igr1= 669, 670,1290,1291, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 574, 633, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:317 0 AMB 2:317 3.00 (# 317 344.348) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.76, r4= 4.26, igr1= 280, 372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 724, 374, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:138 0 AMB 2:138 4.00 (# 138 170.668) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr1= 824, 825, 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 845, 846, 567, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 TRP HA 0 AMB 2:316 5.00 (# 316 92.1989) &rst iat= 280, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 515, 516, 723, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:137 0 AMB 2:137 5.00 (# 137 24.1652) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.94, r4= 8.44, igr1= 249, 250,1262,1263, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 232, 233,1320,1321, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 LYS H 0 AMB 2:97 5.00 (# 97 131.219) &rst iat= 242, -1, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80, rk2=20.0, rk3=20.0, ir6=1, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 255, 256,2008,2009, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 LEU H 0 AMB 2:671 4.00 (# 671 654.331) &rst iat= 784, -1, r1= 1.30, r2= 1.80, r3= 4.80, r4= 5.30, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 766, 817, 730, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end
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