NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
11725 | 1rxr | 4153 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
# 2 THR H 2 THR HB 4.50 &rst iat= 22, 26, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, rk2=20.0, rk3=20.0, ir6=1, &end # # 3 LYS H 2 THR HA 3.50 &rst iat= 36, 24, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 3 LYS H 3 LYS HB- 4.50 &rst iat= 36, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 40, 41, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS H 3 LYS QD 3.50 &rst iat= 36, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 46, 47, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS H 3 LYS QG 4.50 &rst iat= 36, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 43, 44, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS H 4 HIS QB 4.50 &rst iat= 58, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 62, 63, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 4 HIS QB 5.50 &rst iat= 75, -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= 62, 63, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 5 ILE HA 3.50 &rst iat= 75, 77, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 5 ILE H 5 ILE HB 4.50 &rst iat= 75, 79, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ILE H 5 ILE HG1+ 4.50 &rst iat= 75, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 5 ILE HG1- 3.50 &rst iat= 75, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE H 5 ILE MG2 4.50 &rst iat= 75, -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= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 6 CYS H 5 ILE HA 2.50 &rst iat= 94, 77, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 6 CYS H 5 ILE HB 3.50 &rst iat= 94, 79, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 CYS H 5 ILE MG2 3.50 &rst iat= 94, -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= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 6 CYS H 6 CYS HA 3.50 &rst iat= 94, 96, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 CYS H 6 CYS HB3 3.50 &rst iat= 94, 99, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 CYS H 6 CYS HB2 3.50 &rst iat= 94, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 6 CYS H 10 GLY HA- 4.50 &rst iat= 94, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 6 CYS H 11 ASP H 4.50 &rst iat= 94, 150, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 CYS H 13 SER H 4.50 &rst iat= 94, 186, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 6 CYS H 13 SER HB+ 5.50 &rst iat= 94, -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= 190, 191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA H 6 CYS HA 2.50 &rst iat= 104, 96, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 7 ALA H 6 CYS HB2 4.50 &rst iat= 104, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 ALA H 7 ALA HA 3.50 &rst iat= 104, 106, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 ALA H 7 ALA MB 2.50 &rst iat= 104, -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= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA H 20 VAL MGX 4.50 &rst iat= 104, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 7 ALA H 21 TYR QB 4.50 &rst iat= 104, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 302, 303, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA H 22 SER HA 3.50 &rst iat= 104, 321, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 7 ALA H 23 CYS H 5.50 &rst iat= 104, 330, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 8 ILE H 6 CYS HB3 4.50 &rst iat= 114, 99, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 8 ILE H 7 ALA H 3.50 &rst iat= 114, 104, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ILE H 7 ALA HA 3.50 &rst iat= 114, 106, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ILE H 7 ALA MB 3.50 &rst iat= 114, -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= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE H 8 ILE HA 3.50 &rst iat= 114, 116, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ILE H 8 ILE HB 3.50 &rst iat= 114, 118, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 8 ILE H 8 ILE HG1+ 3.50 &rst iat= 114, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE H 8 ILE HG1- 3.50 &rst iat= 114, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE H 8 ILE MG2 4.50 &rst iat= 114, -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= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 CYS H 6 CYS HB3 3.50 &rst iat= 133, 99, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS H 8 ILE H 3.50 &rst iat= 133, 114, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS H 8 ILE HA 4.50 &rst iat= 133, 116, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 CYS H 8 ILE HB 3.50 &rst iat= 133, 118, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS H 8 ILE HG1- 4.50 &rst iat= 133, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 CYS H 8 ILE MG2 4.50 &rst iat= 133, -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= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 CYS H 9 CYS HA 3.50 &rst iat= 133, 135, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 CYS H 9 CYS HB2 4.50 &rst iat= 133, 137, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 CYS H 9 CYS HB3 4.50 &rst iat= 133, 138, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 9 CYS H 10 GLY H 3.50 &rst iat= 133, 143, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 GLY H 5 ILE MG2 5.50 &rst iat= 143, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 10 GLY H 6 CYS HB3 3.50 &rst iat= 143, 99, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 10 GLY H 6 CYS HB2 4.50 &rst iat= 143, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 GLY H 9 CYS HB3 4.50 &rst iat= 143, 138, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 10 GLY H 10 GLY HA+ 3.50 &rst iat= 143, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 10 GLY H 10 GLY HA- 2.50 &rst iat= 143, -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= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 11 ASP H 6 CYS HB3 3.50 &rst iat= 150, 99, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 ASP H 6 CYS HB2 3.50 &rst iat= 150, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 ASP H 10 GLY H 3.50 &rst iat= 150, 143, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 ASP H 10 GLY HA+ 4.50 &rst iat= 150, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 11 ASP H 10 GLY HA- 4.50 &rst iat= 150, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 11 ASP H 11 ASP HB3 3.50 &rst iat= 150, 155, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 11 ASP H 11 ASP HB2 3.50 &rst iat= 150, 154, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 ARG H 11 ASP HB3 4.50 &rst iat= 162, 155, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 ARG H 11 ASP HB2 4.50 &rst iat= 162, 154, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 ARG H 12 ARG HA 3.50 &rst iat= 162, 164, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 ARG H 12 ARG QB 2.50 &rst iat= 162, -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= 166, 167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 SER H 5 ILE HA 3.50 &rst iat= 186, 77, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 13 SER H 5 ILE MG2 4.50 &rst iat= 186, -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= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 SER H 6 CYS HB2 4.50 &rst iat= 186, 98, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 13 SER H 12 ARG HA 2.50 &rst iat= 186, 164, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 13 SER H 12 ARG QG 3.50 &rst iat= 186, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 169, 170, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 SER H 13 SER HB+ 4.50 &rst iat= 186, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 190, 191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 SER H 13 SER HB- 3.50 &rst iat= 186, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 190, 191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 SER H 13 SER HA 3.50 &rst iat= 197, 188, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 SER H 14 SER HA 4.50 &rst iat= 197, 199, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 14 SER H 15 GLY H 3.50 &rst iat= 197, 208, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 14 SER H 23 CYS HA 4.50 &rst iat= 197, 332, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 GLY H 13 SER HA 4.50 &rst iat= 208, 188, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 15 GLY H 13 SER HB- 4.50 &rst iat= 208, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 190, 191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 GLY H 15 GLY HA+ 3.50 &rst iat= 208, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 210, 211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 GLY H 15 GLY HA- 3.50 &rst iat= 208, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 210, 211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 15 GLY H 22 SER H 4.50 &rst iat= 208, 319, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 16 LYS H 15 GLY HA+ 3.50 &rst iat= 215, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 210, 211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS H 15 GLY HA- 3.50 &rst iat= 215, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 210, 211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS H 16 LYS HB- 3.50 &rst iat= 215, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS H 16 LYS HD- 5.50 &rst iat= 215, -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= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS H 16 LYS HG- 4.50 &rst iat= 215, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS H 16 LYS HA 2.50 &rst iat= 237, 217, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 17 HIS H 16 LYS HB+ 4.50 &rst iat= 237, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS H 16 LYS HB- 4.50 &rst iat= 237, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS H 17 HIS HA 3.50 &rst iat= 237, 239, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 17 HIS H 17 HIS HB2 3.50 &rst iat= 237, 241, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 17 HIS H 17 HIS HB3 4.50 &rst iat= 237, 242, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 17 HIS H 20 VAL H 4.50 &rst iat= 237, 282, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 TYR H 17 HIS HA 2.50 &rst iat= 254, 239, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 18 TYR H 17 HIS HB2 4.50 &rst iat= 254, 241, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 TYR H 17 HIS HB3 4.50 &rst iat= 254, 242, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 TYR H 18 TYR HA 2.50 &rst iat= 254, 256, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 18 TYR H 18 TYR HB3 4.50 &rst iat= 254, 259, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 TYR H 18 TYR HB2 4.50 &rst iat= 254, 258, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 18 TYR H 18 TYR HD 3.50 &rst iat= 254, -1, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR H 75 ALA MB 4.50 &rst iat= 254, -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=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 GLY H 16 LYS HG+ 5.50 &rst iat= 275, -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= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 GLY H 18 TYR H 3.50 &rst iat= 275, 254, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 GLY H 18 TYR HA 3.50 &rst iat= 275, 256, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 19 GLY H 18 TYR HD 5.50 &rst iat= 275, -1, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 GLY H 19 GLY HA+ 3.50 &rst iat= 275, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 277, 278, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 GLY H 19 GLY HA- 2.50 &rst iat= 275, -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= 277, 278, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 GLY H 20 VAL H 3.50 &rst iat= 275, 282, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 VAL H 19 GLY HA- 4.50 &rst iat= 282, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 277, 278, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL H 20 VAL HA 3.50 &rst iat= 282, 284, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 VAL H 20 VAL HB 3.50 &rst iat= 282, 286, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 20 VAL H 20 VAL MGX 4.50 &rst iat= 282, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 20 VAL H 20 VAL MGY 3.50 &rst iat= 282, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 21 TYR H 7 ALA MB 4.50 &rst iat= 298, -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= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR H 20 VAL HA 2.50 &rst iat= 298, 284, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 21 TYR H 20 VAL HB 4.50 &rst iat= 298, 286, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 TYR H 20 VAL MGX 3.50 &rst iat= 298, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 21 TYR H 20 VAL MGY 4.50 &rst iat= 298, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 21 TYR H 21 TYR HD 3.50 &rst iat= 298, -1, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR H 21 TYR QB 2.50 &rst iat= 298, -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= 302, 303, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 SER H 21 TYR HA 2.50 &rst iat= 319, 300, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 22 SER H 21 TYR QB 4.50 &rst iat= 319, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 302, 303, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 SER H 22 SER HA 4.50 &rst iat= 319, 321, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 22 SER H 22 SER HB+ 4.50 &rst iat= 319, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 SER H 22 SER HB- 3.50 &rst iat= 319, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 CYS H 6 CYS HA 4.50 &rst iat= 330, 96, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 CYS H 6 CYS HB3 4.50 &rst iat= 330, 99, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 CYS H 6 CYS HB2 3.50 &rst iat= 330, 98, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 CYS H 22 SER HA 3.50 &rst iat= 330, 321, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 23 CYS H 22 SER HB- 5.50 &rst iat= 330, -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= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 CYS H 23 CYS HA 4.50 &rst iat= 330, 332, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 23 CYS H 23 CYS HB+ 4.50 &rst iat= 330, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 CYS H 23 CYS HB- 3.50 &rst iat= 330, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 CYS H 24 GLU H 5.50 &rst iat= 330, 340, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 24 GLU H 23 CYS HA 3.50 &rst iat= 340, 332, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 24 GLU H 23 CYS HB+ 3.50 &rst iat= 340, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU H 23 CYS HB- 4.50 &rst iat= 340, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU H 24 GLU HA 4.50 &rst iat= 340, 342, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 24 GLU H 24 GLU HG- 3.50 &rst iat= 340, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 347, 348, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU H 24 GLU QB 3.50 &rst iat= 340, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 344, 345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU H 25 GLY H 4.50 &rst iat= 340, 355, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 GLY H 23 CYS HB+ 4.50 &rst iat= 355, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 GLY H 24 GLU QB 3.50 &rst iat= 355, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 344, 345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 25 GLY H 25 GLY QA 2.50 &rst iat= 355, -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= 357, 358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 CYS H 25 GLY H 3.50 &rst iat= 362, 355, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 CYS H 25 GLY QA 3.50 &rst iat= 362, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 357, 358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 CYS H 26 CYS HA 4.50 &rst iat= 362, 364, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 CYS H 26 CYS HB3 3.50 &rst iat= 362, 367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 CYS H 27 LYS H 3.50 &rst iat= 362, 372, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 26 CYS H 28 GLY H 5.50 &rst iat= 362, 394, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 LYS H 24 GLU HA 4.50 &rst iat= 372, 342, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 LYS H 26 CYS HB3 3.50 &rst iat= 372, 367, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS H 27 LYS HA 3.50 &rst iat= 372, 374, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 27 LYS H 27 LYS HB+ 2.50 &rst iat= 372, -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= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS H 27 LYS HB- 2.50 &rst iat= 372, -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= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS H 27 LYS HD+ 4.50 &rst iat= 372, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 GLY H 27 LYS H 3.50 &rst iat= 394, 372, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 28 GLY H 27 LYS HB+ 3.50 &rst iat= 394, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 GLY H 27 LYS HB- 4.50 &rst iat= 394, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 GLY H 27 LYS HD+ 5.50 &rst iat= 394, -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= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 GLY H 27 LYS QG 5.50 &rst iat= 394, -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= 379, 380, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 GLY H 28 GLY HA+ 2.50 &rst iat= 394, -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= 396, 397, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 28 GLY H 28 GLY HA- 2.50 &rst iat= 394, -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= 396, 397, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE H 28 GLY HA+ 3.50 &rst iat= 401, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE H 28 GLY HA- 4.50 &rst iat= 401, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE H 29 PHE HA 3.50 &rst iat= 401, 403, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 29 PHE H 29 PHE HB+ 3.50 &rst iat= 401, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE H 29 PHE HB- 3.50 &rst iat= 401, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE H 29 PHE HD 4.50 &rst iat= 401, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE H 18 TYR HE 5.50 &rst iat= 421, -1, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE H 27 LYS HA 4.50 &rst iat= 421, 374, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 30 PHE H 29 PHE H 3.50 &rst iat= 421, 401, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 PHE H 29 PHE HA 5.50 &rst iat= 421, 403, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 PHE H 29 PHE HB- 2.50 &rst iat= 421, -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= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE H 29 PHE HD 3.50 &rst iat= 421, -1, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE H 30 PHE HA 3.50 &rst iat= 421, 423, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 30 PHE H 30 PHE HB- 2.50 &rst iat= 421, -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= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE H 30 PHE HD 4.50 &rst iat= 421, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE H 31 LYS H 3.50 &rst iat= 421, 441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 LYS H 18 TYR HE 4.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 28 GLY HA- 4.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 396, 397, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 30 PHE HB- 3.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 30 PHE HD 4.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 31 LYS HA 3.50 &rst iat= 441, 443, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 LYS H 31 LYS HB+ 3.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 31 LYS HB- 2.50 &rst iat= 441, -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= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 31 LYS HD+ 4.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 451, 452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS H 32 ARG H 3.50 &rst iat= 441, 463, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 LYS H 76 VAL MG2 5.50 &rst iat= 441, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG H 31 LYS HA 4.50 &rst iat= 463, 443, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 32 ARG H 31 LYS HB+ 4.50 &rst iat= 463, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG H 31 LYS HB- 3.50 &rst iat= 463, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG H 31 LYS HG- 4.50 &rst iat= 463, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG H 32 ARG HA 3.50 &rst iat= 463, 465, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ARG H 32 ARG HB3 3.50 &rst iat= 463, 468, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 32 ARG H 32 ARG HB2 2.50 &rst iat= 463, 467, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 32 ARG H 32 ARG QD 4.50 &rst iat= 463, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 473, 474, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG H 32 ARG QG 3.50 &rst iat= 463, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 470, 471, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG H 33 THR H 3.50 &rst iat= 463, 487, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 THR H 29 PHE HA 4.50 &rst iat= 487, 403, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 THR H 30 PHE HA 4.50 &rst iat= 487, 423, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 THR H 32 ARG HA 4.50 &rst iat= 487, 465, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 THR H 32 ARG HB3 4.50 &rst iat= 487, 468, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 33 THR H 32 ARG HB2 3.50 &rst iat= 487, 467, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 THR H 32 ARG QG 4.50 &rst iat= 487, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 470, 471, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR H 33 THR HA 3.50 &rst iat= 487, 489, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 33 THR H 33 THR HB 3.50 &rst iat= 487, 491, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL H 31 LYS HA 4.50 &rst iat= 501, 443, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 VAL H 33 THR HA 4.50 &rst iat= 501, 489, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 VAL H 33 THR HB 3.50 &rst iat= 501, 491, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL H 34 VAL HA 3.50 &rst iat= 501, 503, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 VAL H 34 VAL HB 2.50 &rst iat= 501, 505, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 34 VAL H 34 VAL MG1 4.50 &rst iat= 501, -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= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL H 34 VAL MG2 2.50 &rst iat= 501, -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= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL H 76 VAL MG1 5.50 &rst iat= 501, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG H 31 LYS HA 5.50 &rst iat= 517, 443, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 ARG H 31 LYS HG- 5.50 &rst iat= 517, -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= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG H 32 ARG HA 4.50 &rst iat= 517, 465, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 ARG H 34 VAL H 3.50 &rst iat= 517, 501, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 ARG H 34 VAL HA 4.50 &rst iat= 517, 503, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 35 ARG H 34 VAL HB 2.50 &rst iat= 517, 505, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 35 ARG H 34 VAL MG1 3.50 &rst iat= 517, -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= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG H 34 VAL MG2 4.50 &rst iat= 517, -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= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG H 35 ARG HA 3.50 &rst iat= 517, 519, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 ARG H 35 ARG HB2 3.50 &rst iat= 517, 521, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 ARG H 35 ARG HG- 3.50 &rst iat= 517, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG H 36 LYS H 3.50 &rst iat= 517, 541, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 35 ARG H 76 VAL MG1 4.50 &rst iat= 517, -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=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 LYS H 35 ARG HA 3.50 &rst iat= 541, 519, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 LYS H 36 LYS HA 3.50 &rst iat= 541, 543, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 36 LYS H 36 LYS HB3 4.50 &rst iat= 541, 546, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 36 LYS H 36 LYS HB2 2.50 &rst iat= 541, 545, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 36 LYS H 36 LYS QG 3.50 &rst iat= 541, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 548, 549, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 ASP H 35 ARG H 4.50 &rst iat= 563, 517, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ASP H 35 ARG HA 5.50 &rst iat= 563, 519, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 ASP H 36 LYS H 2.50 &rst iat= 563, 541, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 37 ASP H 36 LYS HB3 4.50 &rst iat= 563, 546, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ASP H 36 LYS HB2 3.50 &rst iat= 563, 545, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 37 ASP H 37 ASP HA 2.50 &rst iat= 563, 565, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 37 ASP H 37 ASP HB3 4.50 &rst iat= 563, 568, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 37 ASP H 37 ASP HB2 3.50 &rst iat= 563, 567, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LEU H 33 THR HA 4.50 &rst iat= 575, 489, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 38 LEU H 33 THR MG2 3.50 &rst iat= 575, -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= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU H 37 ASP H 3.50 &rst iat= 575, 563, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LEU H 37 ASP HA 2.50 &rst iat= 575, 565, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 38 LEU H 38 LEU HA 3.50 &rst iat= 575, 577, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LEU H 38 LEU HB+ 3.50 &rst iat= 575, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, 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 # # 38 LEU H 38 LEU HB- 3.50 &rst iat= 575, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, 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 # # 38 LEU H 38 LEU HG 3.50 &rst iat= 575, 582, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 LEU H 38 LEU MDY 3.50 &rst iat= 575, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, &end # # 39 THR H 38 LEU HA 2.50 &rst iat= 594, 577, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 39 THR H 38 LEU HB+ 4.50 &rst iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, 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 # # 39 THR H 38 LEU MDY 3.50 &rst iat= 594, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, &end # # 39 THR H 39 THR HA 3.50 &rst iat= 594, 596, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 39 THR H 39 THR MG2 4.50 &rst iat= 594, -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= 600, 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 THR H 40 TYR H 5.50 &rst iat= 594, 608, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 40 TYR H 39 THR HA 2.50 &rst iat= 608, 596, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 40 TYR H 39 THR MG2 4.50 &rst iat= 608, -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= 600, 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR H 40 TYR HA 4.50 &rst iat= 608, 610, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 TYR H 40 TYR HB3 4.50 &rst iat= 608, 613, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 40 TYR H 40 TYR HB2 3.50 &rst iat= 608, 612, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 40 TYR H 40 TYR HD 3.50 &rst iat= 608, -1, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 THR H 40 TYR HA 2.50 &rst iat= 629, 610, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 41 THR H 40 TYR HB3 3.50 &rst iat= 629, 613, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 THR H 40 TYR HB2 4.50 &rst iat= 629, 612, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 THR H 40 TYR HD 4.50 &rst iat= 629, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 THR H 41 THR HA 4.50 &rst iat= 629, 631, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 41 THR H 41 THR HB 3.50 &rst iat= 629, 633, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 41 THR H 41 THR MG2 4.50 &rst iat= 629, -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= 635, 636, 637, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 CYS H 41 THR HA 2.50 &rst iat= 643, 631, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 42 CYS H 41 THR HB 4.50 &rst iat= 643, 633, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 42 CYS H 41 THR MG2 3.50 &rst iat= 643, -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= 635, 636, 637, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 CYS H 42 CYS HB2 3.50 &rst iat= 643, 647, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 42 CYS H 42 CYS HB3 3.50 &rst iat= 643, 648, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 ARG H 43 ARG HA 3.50 &rst iat= 653, 655, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 ARG H 43 ARG HB3 4.50 &rst iat= 653, 658, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 ARG H 43 ARG QG 2.50 &rst iat= 653, -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= 660, 661, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 ARG H 44 ASP H 3.50 &rst iat= 653, 677, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 44 ASP H 43 ARG HA 4.50 &rst iat= 677, 655, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ASP H 43 ARG HB2 4.50 &rst iat= 677, 657, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ASP H 44 ASP HB3 4.50 &rst iat= 677, 682, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 44 ASP H 44 ASP HB2 3.50 &rst iat= 677, 681, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 45 ASN H 44 ASP HB3 2.50 &rst iat= 689, 682, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 45 ASN H 45 ASN HA 4.50 &rst iat= 689, 691, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 45 ASN HD2+ 45 ASN HB3 4.50 &rst iat= -1, 694, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 698, 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 ASN HD2+ 45 ASN HB2 4.50 &rst iat= -1, 693, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 698, 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 ASN HD2- 45 ASN HB3 5.50 &rst iat= -1, 694, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 698, 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 ASN HD2- 45 ASN HB2 5.50 &rst iat= -1, 693, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 698, 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 ASN H 47 ASP H 4.50 &rst iat= 689, 725, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 LYS H 45 ASN H 4.50 &rst iat= 703, 689, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 LYS H 45 ASN HA 4.50 &rst iat= 703, 691, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 46 LYS H 46 LYS HA 3.50 &rst iat= 703, 705, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ASP H 45 ASN HB3 4.50 &rst iat= 725, 694, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 ASP H 46 LYS H 3.50 &rst iat= 725, 703, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ASP H 46 LYS HA 3.50 &rst iat= 725, 705, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 47 ASP H 46 LYS HB- 5.50 &rst iat= 725, -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= 707, 708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 47 ASP H 47 ASP HA 4.50 &rst iat= 725, 727, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 ASP H 47 ASP HB+ 4.50 &rst iat= 725, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 729, 730, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 47 ASP H 47 ASP HB- 3.50 &rst iat= 725, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 729, 730, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 48 CYS H 47 ASP H 4.50 &rst iat= 737, 725, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 CYS H 48 CYS HA 5.50 &rst iat= 737, 739, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 48 CYS H 48 CYS HB3 4.50 &rst iat= 737, 742, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 LEU H 48 CYS HA 2.50 &rst iat= 747, 739, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 49 LEU H 48 CYS HB2 4.50 &rst iat= 747, 741, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 LEU H 48 CYS HB3 4.50 &rst iat= 747, 742, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 LEU H 49 LEU HA 3.50 &rst iat= 747, 749, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 49 LEU H 49 LEU HB- 2.50 &rst iat= 747, -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= 751, 752, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 LEU H 49 LEU MDY 4.50 &rst iat= 747, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, &end # # 50 ILE H 49 LEU HA 2.50 &rst iat= 766, 749, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 50 ILE H 49 LEU HB- 4.50 &rst iat= 766, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 751, 752, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE H 49 LEU MDX 4.50 &rst iat= 766, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, &end # # 50 ILE H 50 ILE HB 4.50 &rst iat= 766, 770, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 50 ILE H 50 ILE MG2 4.50 &rst iat= 766, -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= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 ASP H 50 ILE HA 2.50 &rst iat= 785, 768, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 51 ASP H 50 ILE MD1 4.50 &rst iat= 785, -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= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 ASP H 50 ILE MG2 4.50 &rst iat= 785, -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= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 ASP H 51 ASP HA 4.50 &rst iat= 785, 787, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 ASP H 51 ASP HB2 4.50 &rst iat= 785, 789, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 LYS H 51 ASP HA 3.50 &rst iat= 797, 787, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 LYS H 51 ASP HB3 3.50 &rst iat= 797, 790, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 LYS H 51 ASP HB2 4.50 &rst iat= 797, 789, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 52 LYS H 52 LYS HA 3.50 &rst iat= 797, 799, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 52 LYS H 52 LYS HG+ 4.50 &rst iat= 797, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS H 52 LYS HG- 4.50 &rst iat= 797, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS H 52 LYS QB 3.50 &rst iat= 797, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 801, 802, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS H 52 LYS QD 5.50 &rst iat= 797, -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= 807, 808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 52 LYS HA 4.50 &rst iat= 819, 799, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 53 ARG H 52 LYS HG+ 4.50 &rst iat= 819, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 52 LYS HG- 4.50 &rst iat= 819, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 52 LYS QB 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= 801, 802, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 53 ARG HA 3.50 &rst iat= 819, 821, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 ARG H 53 ARG QG 3.50 &rst iat= 819, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 826, 827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG H 54 GLN H 3.50 &rst iat= 819, 843, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN H 53 ARG HA 3.50 &rst iat= 843, 821, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN H 54 GLN HA 3.50 &rst iat= 843, 845, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN H 54 GLN HB+ 4.50 &rst iat= 843, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN H 54 GLN HB- 3.50 &rst iat= 843, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN H 54 GLN HG- 3.50 &rst iat= 843, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 850, 851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN HE2+ 54 GLN HG- 3.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.29, r4= 4.79, igr1= 855, 856, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 850, 851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 ASN HD2+ 56 ASN HB+ 4.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1= 893, 894, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 888, 889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 ASN HD2+ 56 ASN HB- 4.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1= 893, 894, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 888, 889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 ASN HD2- 56 ASN HB+ 5.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 893, 894, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 888, 889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 ASN HD2- 56 ASN HB- 4.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1= 893, 894, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 888, 889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 58 CYS H 58 CYS HA 4.50 &rst iat= 922, 924, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 58 CYS H 58 CYS HB+ 4.50 &rst iat= 922, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 58 CYS H 58 CYS HB- 4.50 &rst iat= 922, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN H 58 CYS HA 2.50 &rst iat= 932, 924, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 59 GLN H 58 CYS HB+ 4.50 &rst iat= 932, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN H 58 CYS HB- 5.50 &rst iat= 932, -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= 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN H 59 GLN HA 4.50 &rst iat= 932, 934, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 GLN H 59 GLN HB2 3.50 &rst iat= 932, 936, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 59 GLN H 59 GLN HB3 4.50 &rst iat= 932, 937, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 59 GLN H 59 GLN HG+ 3.50 &rst iat= 932, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN H 59 GLN HG- 3.50 &rst iat= 932, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN HE2+ 59 GLN HG+ 4.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1= 944, 945, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN HE2+ 59 GLN HG- 4.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1= 944, 945, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN H 60 TYR H 4.50 &rst iat= 932, 949, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 TYR H 40 TYR HB3 3.50 &rst iat= 949, 613, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 TYR H 42 CYS HB2 5.50 &rst iat= 949, 647, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 TYR H 42 CYS HB3 5.50 &rst iat= 949, 648, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 TYR H 58 CYS HA 5.50 &rst iat= 949, 924, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 60 TYR H 59 GLN HA 4.50 &rst iat= 949, 934, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 TYR H 59 GLN HB2 4.50 &rst iat= 949, 936, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 60 TYR H 60 TYR HA 3.50 &rst iat= 949, 951, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 TYR H 60 TYR HB3 3.50 &rst iat= 949, 954, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 TYR H 60 TYR HB2 3.50 &rst iat= 949, 953, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 TYR H 60 TYR HD 4.50 &rst iat= 949, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 CYS H 50 ILE MD1 4.50 &rst iat= 970, -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= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 61 CYS H 60 TYR H 3.50 &rst iat= 970, 949, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 CYS H 60 TYR HB3 3.50 &rst iat= 970, 954, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 CYS H 61 CYS HA 3.50 &rst iat= 970, 972, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 CYS H 61 CYS HB3 3.50 &rst iat= 970, 975, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 61 CYS H 61 CYS HB2 2.50 &rst iat= 970, 974, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 61 CYS H 62 ARG H 3.50 &rst iat= 970, 980, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 ARG H 50 ILE MD1 3.50 &rst iat= 980, -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= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 ARG H 61 CYS HA 4.50 &rst iat= 980, 972, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 ARG H 61 CYS HB3 4.50 &rst iat= 980, 975, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 ARG H 61 CYS HB2 4.50 &rst iat= 980, 974, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 62 ARG H 62 ARG HA 3.50 &rst iat= 980, 982, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 62 ARG H 62 ARG HB- 2.50 &rst iat= 980, -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= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 ARG H 63 TYR H 3.50 &rst iat= 980,1004, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 63 TYR H 29 PHE HE 3.50 &rst iat=1004, -1, r1= 1.30, r2= 1.80, r3= 3.92, r4= 4.42, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR H 29 PHE HZ 4.50 &rst iat=1004, 413, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 TYR H 62 ARG HA 4.50 &rst iat=1004, 982, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 TYR H 62 ARG HB- 3.50 &rst iat=1004, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR H 63 TYR HA 4.50 &rst iat=1004,1006, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 63 TYR H 63 TYR QB 2.50 &rst iat=1004, -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=1008,1009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN H 60 TYR HD 4.50 &rst iat=1025, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN H 61 CYS HA 4.50 &rst iat=1025, 972, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 64 GLN H 63 TYR QB 3.50 &rst iat=1025, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1008,1009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN H 64 GLN HA 3.50 &rst iat=1025,1027, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 GLN H 64 GLN HB3 3.50 &rst iat=1025,1030, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 64 GLN H 64 GLN HB2 2.50 &rst iat=1025,1029, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 64 GLN H 64 GLN HG- 2.50 &rst iat=1025, -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=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN H 64 GLN QE2 4.50 &rst iat=1025, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1037,1038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN QE2 64 GLN HG+ 4.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, igr1=1037,1038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN QE2 64 GLN HG- 3.50 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.29, r4= 4.79, igr1=1037,1038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS H 8 ILE HG1- 5.50 &rst iat=1042, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS H 8 ILE MG2 4.50 &rst iat=1042, -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= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS H 61 CYS HA 5.50 &rst iat=1042, 972, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 65 LYS H 62 ARG HA 4.50 &rst iat=1042, 982, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 LYS H 64 GLN H 3.50 &rst iat=1042,1025, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 LYS H 65 LYS HA 3.50 &rst iat=1042,1044, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 LYS H 65 LYS HB- 2.50 &rst iat=1042, -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=1046,1047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS H 65 LYS HG+ 4.50 &rst iat=1042, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1049,1050, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS H 65 LYS HG- 4.50 &rst iat=1042, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1049,1050, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS H 67 LEU H 5.50 &rst iat=1042,1074, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 ALA H 8 ILE MD1 4.50 &rst iat=1064, -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= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA H 8 ILE MG2 4.50 &rst iat=1064, -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= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA H 63 TYR HA 4.50 &rst iat=1064,1006, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 ALA H 65 LYS HA 5.50 &rst iat=1064,1044, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 ALA H 65 LYS HB- 3.50 &rst iat=1064, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1046,1047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA H 65 LYS HG+ 4.50 &rst iat=1064, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1049,1050, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA H 65 LYS HG- 4.50 &rst iat=1064, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1049,1050, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA H 66 ALA HA 4.50 &rst iat=1064,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 ALA H 66 ALA MB 2.50 &rst iat=1064, -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=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA H 67 LEU H 3.50 &rst iat=1064,1074, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 66 ALA H 71 MET HG- 5.50 &rst iat=1064, -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=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU H 8 ILE HG1- 5.50 &rst iat=1074, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU H 64 GLN HA 3.50 &rst iat=1074,1027, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 LEU H 66 ALA MB 3.50 &rst iat=1074, -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=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU H 67 LEU HA 3.50 &rst iat=1074,1076, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 LEU H 67 LEU HB2 3.50 &rst iat=1074,1078, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 LEU H 67 LEU HB3 3.50 &rst iat=1074,1079, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 67 LEU H 67 LEU MDX 4.50 &rst iat=1074, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 67 LEU H 67 LEU MDY 3.50 &rst iat=1074, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 68 ALA H 64 GLN HA 4.50 &rst iat=1093,1027, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 ALA H 67 LEU H 3.50 &rst iat=1093,1074, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 ALA H 67 LEU HA 3.50 &rst iat=1093,1076, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 ALA H 67 LEU HB2 3.50 &rst iat=1093,1078, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 ALA H 67 LEU HB3 3.50 &rst iat=1093,1079, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 ALA H 67 LEU MDX 5.50 &rst iat=1093, -1, r1= 1.30, r2= 1.80, r3= 6.88, r4= 7.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 68 ALA H 67 LEU MDY 4.50 &rst iat=1093, -1, r1= 1.30, r2= 1.80, r3= 5.62, r4= 6.12, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 68 ALA H 68 ALA HA 3.50 &rst iat=1093,1095, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 68 ALA H 68 ALA MB 3.50 &rst iat=1093, -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=1097,1098,1099, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 68 ALA H 69 MET H 3.50 &rst iat=1093,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 69 MET H 66 ALA HA 4.50 &rst iat=1103,1066, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 MET H 67 LEU HA 4.50 &rst iat=1103,1076, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 MET H 68 ALA HA 4.50 &rst iat=1103,1095, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 MET H 68 ALA MB 3.50 &rst iat=1103, -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=1097,1098,1099, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET H 69 MET HG+ 3.50 &rst iat=1103, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1110,1111, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET H 69 MET HG- 4.50 &rst iat=1103, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1110,1111, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET H 69 MET QB 2.50 &rst iat=1103, -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=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 70 GLY H 67 LEU HA 4.50 &rst iat=1122,1076, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 GLY H 69 MET H 3.50 &rst iat=1122,1103, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 70 GLY H 69 MET QB 4.50 &rst iat=1122, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 70 GLY H 70 GLY HA+ 3.50 &rst iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1124,1125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 70 GLY H 70 GLY HA- 3.50 &rst iat=1122, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1124,1125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 70 GLY H 71 MET H 2.50 &rst iat=1122,1129, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 71 MET H 67 LEU HA 3.50 &rst iat=1129,1076, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 MET H 69 MET QB 4.50 &rst iat=1129, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET H 70 GLY HA- 4.50 &rst iat=1129, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1124,1125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET H 71 MET HA 3.50 &rst iat=1129,1131, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 71 MET H 71 MET HB2 2.50 &rst iat=1129,1133, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 71 MET H 71 MET HB3 4.50 &rst iat=1129,1134, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 71 MET H 71 MET HG+ 3.50 &rst iat=1129, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET H 71 MET HG- 4.50 &rst iat=1129, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS H 18 TYR HB3 3.50 &rst iat=1148, 259, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 LYS H 18 TYR HB2 4.50 &rst iat=1148, 258, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 LYS H 71 MET HA 2.50 &rst iat=1148,1131, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 72 LYS H 71 MET HB2 4.50 &rst iat=1148,1133, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 LYS H 71 MET HB3 4.50 &rst iat=1148,1134, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 72 LYS H 72 LYS HB3 3.50 &rst iat=1148,1153, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 72 LYS H 72 LYS HB2 2.50 &rst iat=1148,1152, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 72 LYS H 72 LYS HG- 3.50 &rst iat=1148, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1155,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG H 30 PHE HE 5.50 &rst iat=1170, -1, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG H 71 MET HB2 5.50 &rst iat=1170,1133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 ARG H 72 LYS HA 4.50 &rst iat=1170,1150, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 ARG H 73 ARG HA 3.50 &rst iat=1170,1172, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 73 ARG H 73 ARG HB- 2.50 &rst iat=1170, -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=1174,1175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG H 73 ARG HD+ 5.50 &rst iat=1170, -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=1180,1181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG H 73 ARG HG- 4.50 &rst iat=1170, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG H 74 GLU H 3.50 &rst iat=1170,1194, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 GLU H 72 LYS HG- 5.50 &rst iat=1194, -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=1155,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU H 73 ARG HB- 3.50 &rst iat=1194, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1174,1175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU H 74 GLU HA 3.50 &rst iat=1194,1196, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 74 GLU H 74 GLU HG+ 4.50 &rst iat=1194, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1201,1202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU H 74 GLU QB 2.50 &rst iat=1194, -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=1198,1199, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA H 72 LYS HB3 4.50 &rst iat=1209,1153, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 ALA H 74 GLU H 3.50 &rst iat=1209,1194, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 ALA H 74 GLU HA 4.50 &rst iat=1209,1196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 75 ALA H 74 GLU HG+ 4.50 &rst iat=1209, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1201,1202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA H 74 GLU QB 3.50 &rst iat=1209, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1198,1199, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA H 75 ALA HA 3.50 &rst iat=1209,1211, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 ALA H 75 ALA MB 2.50 &rst iat=1209, -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=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA H 76 VAL MG2 4.50 &rst iat=1209, -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=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL H 73 ARG HA 4.50 &rst iat=1219,1172, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 VAL H 75 ALA HA 4.50 &rst iat=1219,1211, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 76 VAL H 75 ALA MB 3.50 &rst iat=1219, -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=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL H 76 VAL HA 3.50 &rst iat=1219,1221, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 76 VAL H 76 VAL HB 2.50 &rst iat=1219,1223, r1= 1.30, r2= 1.80, r3= 2.50, r4= 3.00, &end # # 76 VAL H 76 VAL MG1 4.50 &rst iat=1219, -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=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL H 76 VAL MG2 2.50 &rst iat=1219, -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=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN H 34 VAL MG1 5.50 &rst iat=1235, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN H 74 GLU HA 4.50 &rst iat=1235,1196, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 77 GLN H 76 VAL H 3.50 &rst iat=1235,1219, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 GLN H 76 VAL HA 3.50 &rst iat=1235,1221, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 GLN H 76 VAL MG1 4.50 &rst iat=1235, -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=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN H 76 VAL MG2 4.50 &rst iat=1235, -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=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN H 77 GLN HA 3.50 &rst iat=1235,1237, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 77 GLN H 77 GLN HB- 2.50 &rst iat=1235, -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=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN H 77 GLN QG 3.50 &rst iat=1235, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1242,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU H 31 LYS HD- 5.50 &rst iat=1252, -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= 451, 452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU H 31 LYS HG+ 5.50 &rst iat=1252, -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= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU H 75 ALA HA 4.50 &rst iat=1252,1211, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 GLU H 77 GLN H 3.50 &rst iat=1252,1235, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 GLU H 78 GLU HA 3.50 &rst iat=1252,1254, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 GLU H 78 GLU HB+ 2.50 &rst iat=1252, -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=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU H 78 GLU HB- 3.50 &rst iat=1252, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU H 78 GLU QG 4.50 &rst iat=1252, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, 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 GLU H 78 GLU H 4.50 &rst iat=1267,1252, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 79 GLU H 78 GLU HB- 3.50 &rst iat=1267, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 GLU H 79 GLU HA 3.50 &rst iat=1267,1269, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 79 GLU H 79 GLU HG+ 4.50 &rst iat=1267, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1274,1275, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 GLU H 79 GLU QB 2.50 &rst iat=1267, -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=1271,1272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG H 79 GLU H 3.50 &rst iat=1282,1267, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 ARG H 79 GLU HA 3.50 &rst iat=1282,1269, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 80 ARG H 79 GLU QB 3.50 &rst iat=1282, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1271,1272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG H 80 ARG HB+ 2.50 &rst iat=1282, -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=1286,1287, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG H 80 ARG HB- 2.50 &rst iat=1282, -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=1286,1287, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG H 80 ARG QG 3.50 &rst iat=1282, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1289,1290, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG H 81 GLN H 5.50 &rst iat=1282,1306, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 GLN H 80 ARG HB+ 4.50 &rst iat=1306, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1286,1287, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 GLN H 80 ARG HB- 4.50 &rst iat=1306, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1286,1287, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 GLN H 80 ARG QG 4.50 &rst iat=1306, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1289,1290, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 GLN H 81 GLN HA 3.50 &rst iat=1306,1308, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLN H 81 GLN HB2 3.50 &rst iat=1306,1310, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 81 GLN H 81 GLN QG 4.50 &rst iat=1306, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1313,1314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 ARG H 81 GLN HA 3.50 &rst iat=1323,1308, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 82 ARG H 81 GLN HB3 4.50 &rst iat=1323,1311, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 82 ARG H 82 ARG HB+ 4.50 &rst iat=1323, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1327,1328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 ARG H 82 ARG HB- 3.50 &rst iat=1323, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1327,1328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 ARG H 82 ARG QG 3.50 &rst iat=1323, -1, r1= 1.30, r2= 1.80, r3= 3.88, r4= 4.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1330,1331, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 ARG H 83 GLY H 4.50 &rst iat=1323,1347, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 68 ALA H 67 LEU HG 5.50 &rst iat=1093,1081, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 61 CYS H 42 CYS HB2 4.50 &rst iat= 970, 647, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 66 ALA H 62 ARG HA 5.50 &rst iat=1064, 982, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 ALA H 64 GLN HA 5.50 &rst iat=1064,1027, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 MET H 20 VAL MGY 5.50 &rst iat=1129, -1, r1= 1.30, r2= 1.80, r3= 6.88, r4= 7.38, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 36 LYS H 35 ARG HB2 3.50 &rst iat= 541, 521, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 TYR H 40 TYR HB2 5.50 &rst iat= 949, 612, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 ASP H 48 CYS H 3.50 &rst iat= 725, 737, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 54 GLN H 53 ARG QB 4.50 &rst iat= 843, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 823, 824, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU H 67 LEU HG 4.50 &rst iat=1074,1081, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 ARG H 72 LYS HB2 5.50 &rst iat=1170,1152, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 73 ARG H 72 LYS HG- 5.50 &rst iat=1170, -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=1155,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS H 70 GLY HA+ 5.50 &rst iat=1148, -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=1124,1125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS H 71 MET HG- 5.50 &rst iat=1148, -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=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG H 77 GLN HA 5.50 &rst iat=1282,1237, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 79 GLU H 78 GLU HA 5.50 &rst iat=1267,1254, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 79 GLU H 77 GLN HA 5.50 &rst iat=1267,1237, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 GLN H 80 ARG HA 5.50 &rst iat=1306,1284, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 GLU H 77 GLN HB- 5.50 &rst iat=1252, -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=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU H 77 GLN HB+ 5.50 &rst iat=1252, -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=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN H 76 VAL HB 5.50 &rst iat=1235,1223, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 VAL H 75 ALA H 4.50 &rst iat=1219,1209, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 GLU H 31 LYS HD- 5.50 &rst iat=1252, -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= 451, 452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 ARG H 62 ARG HB+ 5.50 &rst iat= 980, -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= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS H 16 LYS HB+ 4.50 &rst iat= 215, -1, r1= 1.30, r2= 1.80, r3= 4.95, r4= 5.45, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 ASP H 36 LYS HA 4.50 &rst iat= 563, 543, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 ARG H 30 PHE HZ 5.50 &rst iat=1170, 433, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 6 CYS H 12 ARG HA 5.50 &rst iat= 94, 164, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 ALA H 6 CYS HB3 5.50 &rst iat= 104, 99, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 7 ALA H 8 ILE MD1 5.50 &rst iat= 104, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE H 10 GLY H 5.50 &rst iat= 114, 143, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 GLY H 6 CYS H 5.50 &rst iat= 143, 94, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 11 ASP H 9 CYS H 5.50 &rst iat= 150, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 ARG H 13 SER H 5.50 &rst iat= 162, 186, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 GLY H 21 TYR HD 5.50 &rst iat= 208, -1, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 19 GLY H 75 ALA MB 5.50 &rst iat= 275, -1, r1= 1.30, r2= 1.80, r3= 6.22, r4= 6.72, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR H 21 TYR HA 5.50 &rst iat= 298, 300, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 22 SER H 21 TYR HD 5.50 &rst iat= 319, -1, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 CYS H 23 CYS H 5.50 &rst iat= 362, 330, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 ARG H 29 PHE HA 5.50 &rst iat= 463, 403, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 43 ARG H 42 CYS HB3 5.50 &rst iat= 653, 648, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ASP H 45 ASN H 5.50 &rst iat= 677, 689, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ASP H 44 ASP HA 5.50 &rst iat= 677, 679, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 44 ASP H 42 CYS H 5.50 &rst iat= 677, 643, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 45 ASN H 44 ASP HA 5.50 &rst iat= 689, 679, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 50 ILE H 49 LEU H 5.50 &rst iat= 766, 747, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 51 ASP H 50 ILE H 5.50 &rst iat= 785, 766, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 51 ASP H 51 ASP HB3 5.50 &rst iat= 785, 790, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 GLN H 53 ARG QG 5.50 &rst iat= 843, -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= 826, 827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR H 61 CYS H 5.50 &rst iat=1004, 970, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 63 TYR H 60 TYR HA 5.50 &rst iat=1004, 951, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 64 GLN H 63 TYR HA 5.50 &rst iat=1025,1006, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 66 ALA H 64 GLN H 5.50 &rst iat=1064,1025, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 67 LEU H 30 PHE HE 5.50 &rst iat=1074, -1, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR H 0 AMB 2:363 4.50 (# 363 55) &rst iat= 949, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 932, 629, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 43 ARG H 0 AMB 2:7 4.50 (# 7 218) &rst iat= 653, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 631, 645, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 11 ASP H 0 AMB 2:272 4.50 (# 272 32) &rst iat= 150, -1, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 81, 82, 83, 88, 89, 90, 0, 0, 0, 0, 0, 0, &end # # 45 ASN H 0 AMB 2:178 4.50 (# 178 187) &rst iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 693, 681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 THR H 0 AMB 2:636 4.50 (# 636 87) &rst iat= 594, -1, r1= 1.30, r2= 1.80, r3= 6.34, r4= 6.84, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, &end # # 45 ASN H 0 AMB 2:173 4.50 (# 173 86) &rst iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 677, 703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 ASP H 0 AMB 2:312 4.50 (# 312 20) &rst iat= 563, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 503, 489, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG H 0 AMB 2:81 4.50 (# 81 31) &rst iat=1170, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1225,1226,1227,1229,1230,1231, 507, 508, 509, 511, 512, 513, &end # # 2 THR HA 2 THR MG2 3.00 &rst iat= 24, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, rk2=20.0, rk3=20.0, ir6=1, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 28, 29, 30, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 2 THR MG2 2 THR HB 3.00 &rst iat= -1, 26, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 28, 29, 30, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS HA 3 LYS HB+ 3.00 &rst iat= 38, -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= 40, 41, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS HA 3 LYS HB- 4.00 &rst iat= 38, -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= 40, 41, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS HA 3 LYS QG 3.00 &rst iat= 38, -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= 43, 44, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS QD 3 LYS QG 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 46, 47, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 43, 44, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS QE 3 LYS QD 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 49, 50, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 46, 47, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS QE 3 LYS QG 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 49, 50, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 43, 44, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS QG 3 LYS HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 43, 44, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 40, 41, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 3 LYS QG 3 LYS HB- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 43, 44, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 40, 41, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS HA 4 HIS QB 3.00 &rst iat= 60, -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= 62, 63, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS HD1 21 TYR HD 4.00 &rst iat= 66, -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= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 1 PHE HB- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 6, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 5 ILE HB 4.00 &rst iat= 77, 79, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 5 ILE HA 5 ILE MG2 3.00 &rst iat= 77, -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= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HB 5 ILE HG1+ 3.00 &rst iat= 79, -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= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1+ 5 ILE MD1 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 88, 89, 90, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1- 5 ILE HB 4.00 &rst iat= -1, 79, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 85, 86, 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- 5 ILE MD1 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 88, 89, 90, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MD1 5 ILE HB 3.00 &rst iat= -1, 79, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 88, 89, 90, 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 5 ILE HB 3.00 &rst iat= -1, 79, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 81, 82, 83, 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 5 ILE HG1+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 5 ILE HG1- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MD1 10 GLY HA- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 88, 89, 90, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 10 GLY HA+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 10 GLY HA- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 145, 146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE MG2 11 ASP HA 5.00 &rst iat= -1, 152, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 81, 82, 83, 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 HA 12 ARG HA 4.00 &rst iat= 77, 164, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 CYS HA 6 CYS HB2 4.00 &rst iat= 96, 98, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 7 ALA HA 7 ALA MB 3.00 &rst iat= 106, -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= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA MB 8 ILE HG1- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA MB 20 VAL HB 4.00 &rst iat= -1, 286, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA MB 69 MET HG- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1110,1111, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA MB 69 MET ME 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 7 ALA MB 71 MET ME 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 7 ALA MB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE HA 8 ILE HG1+ 4.00 &rst iat= 116, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE HA 8 ILE HG1- 4.00 &rst iat= 116, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE HB 8 ILE HG1+ 4.00 &rst iat= 118, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE HB 8 ILE HG1- 3.00 &rst iat= 118, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE HG1- 8 ILE MG2 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 8 ILE HA 4.00 &rst iat= -1, 116, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 8 ILE HB 3.00 &rst iat= -1, 118, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 8 ILE HG1+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 8 ILE MG2 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 8 ILE HA 4.00 &rst iat= -1, 116, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 8 ILE HB 3.00 &rst iat= -1, 118, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 8 ILE HG1+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 22 SER HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 26 CYS HB3 4.00 &rst iat= -1, 367, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 62 ARG HA 3.00 &rst iat= -1, 982, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 62 ARG HB- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 65 LYS HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1046,1047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 65 LYS QD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1052,1053, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 66 ALA HA 3.00 &rst iat= -1,1066, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 66 ALA MB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 66 ALA MB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 71 MET HG+ 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 71 MET HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 9 CYS HA 9 CYS HB2 4.00 &rst iat= 135, 137, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 9 CYS HA 9 CYS HB3 4.00 &rst iat= 135, 138, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 9 CYS HA 50 ILE MG2 4.00 &rst iat= 135, -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= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 11 ASP HA 11 ASP HB3 4.00 &rst iat= 152, 155, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 11 ASP HA 11 ASP HB2 4.00 &rst iat= 152, 154, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 12 ARG HA 5 ILE MG2 4.00 &rst iat= 164, -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= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 12 ARG QB 12 ARG HA 3.00 &rst iat= -1, 164, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 166, 167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 12 ARG QB 12 ARG QD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 166, 167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 172, 173, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 12 ARG QG 12 ARG QD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 169, 170, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 172, 173, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 SER HA 13 SER HB+ 4.00 &rst iat= 188, -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= 190, 191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 13 SER HA 13 SER HB- 4.00 &rst iat= 188, -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= 190, 191, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 SER HA 14 SER HB+ 4.00 &rst iat= 199, -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= 201, 202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 14 SER HA 14 SER HB- 4.00 &rst iat= 199, -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= 201, 202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HA 16 LYS HB+ 4.00 &rst iat= 217, -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= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HA 16 LYS HB- 4.00 &rst iat= 217, -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= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HB- 16 LYS HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HD- 16 LYS HB- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HD- 16 LYS HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HD- 16 LYS HG- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HD- 16 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS QE 16 LYS HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS QE 16 LYS HG- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 222, 223, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS QE 19 GLY HA- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 277, 278, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS QE 21 TYR HE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS HA 17 HIS HB2 4.00 &rst iat= 239, 241, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 HIS HA 17 HIS HB3 3.00 &rst iat= 239, 242, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 18 TYR HA 18 TYR HB3 3.00 &rst iat= 256, 259, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 18 TYR HA 18 TYR HB2 4.00 &rst iat= 256, 258, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 18 TYR HA 18 TYR HD 3.00 &rst iat= 256, -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= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HA 75 ALA MB 3.00 &rst iat= 256, -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=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGX 7 ALA MB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.35, r4= 4.85, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGY 7 ALA MB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 108, 109, 110, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGX 19 GLY HA+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 277, 278, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL HA 20 VAL HB 3.00 &rst iat= 284, 286, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 20 VAL HA 20 VAL MGX 3.00 &rst iat= 284, -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= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 20 VAL HA 20 VAL MGY 3.00 &rst iat= 284, -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= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGX 20 VAL HB 3.00 &rst iat= -1, 286, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGY 20 VAL HB 3.00 &rst iat= -1, 286, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGY 22 SER HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL HB 71 MET ME 3.00 &rst iat= 286, -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=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGX 71 MET HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGY 71 MET HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR HA 16 LYS HA 3.00 &rst iat= 300, 217, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 21 TYR HE 16 LYS HD+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR HA 21 TYR QB 4.00 &rst iat= 300, -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= 302, 303, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR HD 21 TYR HE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 SER HA 6 CYS HA 3.00 &rst iat= 321, 96, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 22 SER HB+ 17 HIS HD 4.00 &rst iat= -1, 250, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 323, 324, 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 SER HB- 17 HIS HD 4.00 &rst iat= -1, 250, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 323, 324, 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 SER HA 22 SER HB+ 4.00 &rst iat= 321, -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= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 SER HA 22 SER HB- 4.00 &rst iat= 321, -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= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 22 SER HB- 71 MET ME 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 CYS HA 13 SER HA 3.00 &rst iat= 332, 188, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 23 CYS HA 23 CYS HB+ 3.00 &rst iat= 332, -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= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 23 CYS HA 23 CYS HB- 4.00 &rst iat= 332, -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= 334, 335, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU HG- 24 GLU QB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 347, 348, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 344, 345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU QB 24 GLU HA 3.00 &rst iat= -1, 342, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 344, 345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 24 GLU HA 27 LYS HB+ 4.00 &rst iat= 342, -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= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 CYS HA 26 CYS HB3 4.00 &rst iat= 364, 367, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 CYS HA 29 PHE HB+ 4.00 &rst iat= 364, -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= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 27 LYS HB+ 3.00 &rst iat= 374, -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= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 27 LYS HD+ 4.00 &rst iat= 374, -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= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HB- 27 LYS HA 4.00 &rst iat= -1, 374, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 376, 377, 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 HB- 27 LYS HD+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HE+ 27 LYS HD+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 385, 386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HE- 27 LYS HD+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 385, 386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 31 LYS HB- 5.00 &rst iat= 374, -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= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HB- 26 CYS HA 3.00 &rst iat= -1, 364, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HA 29 PHE HB+ 4.00 &rst iat= 403, -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= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HA 29 PHE HB- 4.00 &rst iat= 403, -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= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HA 30 PHE HD 4.00 &rst iat= 423, -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= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HB+ 30 PHE HA 3.00 &rst iat= -1, 423, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HB+ 30 PHE HD 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HA 33 THR HB 3.00 &rst iat= 423, 491, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 31 LYS HA 31 LYS HB+ 4.00 &rst iat= 443, -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= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HA 31 LYS HB- 4.00 &rst iat= 443, -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= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HA 31 LYS HG+ 4.00 &rst iat= 443, -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= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HB- 31 LYS HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HD+ 31 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 451, 452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 454, 455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HD- 31 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 451, 452, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 454, 455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HG+ 31 LYS QE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 454, 455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HA 76 VAL MG1 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=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 31 LYS HA 76 VAL MG2 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=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG HA 32 ARG HB3 3.00 &rst iat= 465, 468, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 32 ARG HA 32 ARG HB2 3.00 &rst iat= 465, 467, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 32 ARG HA 32 ARG QG 3.00 &rst iat= 465, -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= 470, 471, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG QG 32 ARG QD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 470, 471, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 473, 474, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG HA 35 ARG HB2 3.00 &rst iat= 465, 521, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 33 THR MG2 33 THR HA 3.00 &rst iat= -1, 489, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR MG2 33 THR HB 3.00 &rst iat= -1, 491, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR HA 38 LEU HB+ 4.00 &rst iat= 489, -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= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR MG2 38 LEU HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 31 LYS HA 4.00 &rst iat= -1, 443, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 33 THR HB 4.00 &rst iat= -1, 491, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL HA 34 VAL HB 4.00 &rst iat= 503, 505, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 VAL MG1 34 VAL HA 3.00 &rst iat= -1, 503, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG1 34 VAL HB 3.00 &rst iat= -1, 505, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 34 VAL HA 3.00 &rst iat= -1, 503, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 34 VAL HB 3.00 &rst iat= -1, 505, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG1 73 ARG HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 73 ARG HG- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG1 76 VAL HB 3.00 &rst iat= -1,1223, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 76 VAL HB 5.00 &rst iat= -1,1223, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG2 76 VAL MG1 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MG1 77 GLN QG 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1242,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG HA 35 ARG HB2 4.00 &rst iat= 519, 521, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 35 ARG HA 35 ARG HB3 3.00 &rst iat= 519, 522, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 35 ARG HA 35 ARG HG- 3.00 &rst iat= 519, -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= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG HD+ 35 ARG HG+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 527, 528, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG HD+ 35 ARG HG- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 527, 528, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG HD- 35 ARG HG+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 527, 528, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG HG+ 35 ARG HA 3.00 &rst iat= -1, 519, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 LYS HA 36 LYS HB3 3.00 &rst iat= 543, 546, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 36 LYS HA 36 LYS HB2 3.00 &rst iat= 543, 545, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 36 LYS HA 36 LYS QG 3.00 &rst iat= 543, -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= 548, 549, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 LYS QD 36 LYS HA 3.00 &rst iat= -1, 543, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 551, 552, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 LYS QD 36 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 551, 552, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 554, 555, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 36 LYS QD 36 LYS QG 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 551, 552, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 548, 549, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 37 ASP HA 37 ASP HB3 3.00 &rst iat= 565, 568, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 37 ASP HA 37 ASP HB2 3.00 &rst iat= 565, 567, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 38 LEU MDX 33 THR HA 3.00 &rst iat= -1, 489, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 36 LYS HB3 3.00 &rst iat= -1, 546, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 36 LYS HB2 4.00 &rst iat= -1, 545, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 36 LYS QD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 551, 552, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDY 36 LYS HB3 3.00 &rst iat= -1, 546, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDY 36 LYS HB2 4.00 &rst iat= -1, 545, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDY 36 LYS QD 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 551, 552, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU HA 38 LEU HB- 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 # # 38 LEU HA 38 LEU MDY 3.00 &rst iat= 577, -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= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, &end # # 38 LEU HB+ 38 LEU HA 5.00 &rst iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 579, 580, 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 LEU HB- 38 LEU MDY 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, &end # # 38 LEU HG 38 LEU HB- 3.00 &rst iat= 582, -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 # # 38 LEU HG 38 LEU MDY 3.00 &rst iat= 582, -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= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 38 LEU HA 4.00 &rst iat= -1, 577, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 38 LEU HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 38 LEU HG 3.00 &rst iat= -1, 582, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDY 38 LEU HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 THR HA 39 THR MG2 3.00 &rst iat= 596, -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= 600, 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 THR HB 39 THR MG2 3.00 &rst iat= 598, -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= 600, 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR HE 33 THR MG2 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr1= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR HA 40 TYR HB3 4.00 &rst iat= 610, 613, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 40 TYR HA 40 TYR HB2 5.00 &rst iat= 610, 612, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 40 TYR HA 40 TYR HD 4.00 &rst iat= 610, -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= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR HB3 40 TYR HD 4.00 &rst iat= 613, -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= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR HB2 40 TYR HD 4.00 &rst iat= 612, -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= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 THR HA 41 THR HB 4.00 &rst iat= 631, 633, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 41 THR HA 41 THR MG2 3.00 &rst iat= 631, -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= 635, 636, 637, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 THR MG2 41 THR HB 3.00 &rst iat= -1, 633, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 635, 636, 637, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 CYS HA 42 CYS HB2 4.00 &rst iat= 645, 647, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 42 CYS HA 42 CYS HB3 4.00 &rst iat= 645, 648, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 43 ARG HB3 43 ARG HA 3.00 &rst iat= 658, 655, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 ARG HB2 43 ARG HA 3.00 &rst iat= 657, 655, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 43 ARG QG 43 ARG HB3 3.00 &rst iat= -1, 658, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 660, 661, 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 ARG QG 43 ARG QD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 660, 661, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 663, 664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 44 ASP HA 44 ASP HB3 4.00 &rst iat= 679, 682, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 44 ASP HA 44 ASP HB2 3.00 &rst iat= 679, 681, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 45 ASN HA 45 ASN HB3 3.00 &rst iat= 691, 694, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 45 ASN HA 45 ASN HB2 4.00 &rst iat= 691, 693, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 46 LYS HA 46 LYS HB+ 3.00 &rst iat= 705, -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= 707, 708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 47 ASP HA 47 ASP HB+ 4.00 &rst iat= 727, -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= 729, 730, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 47 ASP HA 47 ASP HB- 3.00 &rst iat= 727, -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= 729, 730, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 48 CYS HA 48 CYS HB2 4.00 &rst iat= 739, 741, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 CYS HA 48 CYS HB3 4.00 &rst iat= 739, 742, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 49 LEU HA 49 LEU HB- 3.00 &rst iat= 749, -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= 751, 752, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 LEU HB+ 49 LEU HA 3.00 &rst iat= -1, 749, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 751, 752, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 LEU HB+ 49 LEU MDX 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 751, 752, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, &end # # 49 LEU HG 49 LEU MDX 3.00 &rst iat= 754, -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= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, &end # # 49 LEU MDX 49 LEU HA 3.00 &rst iat= -1, 749, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 LEU MDX 49 LEU HB- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, igr2= 751, 752, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 LEU MDY 49 LEU HA 3.00 &rst iat= -1, 749, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 49 LEU MDY 49 LEU HG 3.00 &rst iat= -1, 754, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1= 756, 757, 758, 760, 761, 762, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 8 ILE MG2 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE HA 50 ILE MD1 3.00 &rst iat= 768, -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= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE HB 50 ILE HG1- 4.00 &rst iat= 770, -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= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE HG1+ 50 ILE HB 3.00 &rst iat= -1, 770, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE HG1+ 50 ILE MD1 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MD1 50 ILE HB 4.00 &rst iat= -1, 770, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MD1 50 ILE HG1- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 50 ILE HA 3.00 &rst iat= -1, 768, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 50 ILE HB 3.00 &rst iat= -1, 770, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 50 ILE HG1+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 50 ILE HG1- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MD1 54 GLN HB- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 54 GLN HB- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE HG1+ 61 CYS HB3 3.00 &rst iat= -1, 975, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 776, 777, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MD1 61 CYS HB3 4.00 &rst iat= -1, 975, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MD1 61 CYS HB2 4.00 &rst iat= -1, 974, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 50 ILE MG2 62 ARG HA 4.00 &rst iat= -1, 982, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1= 772, 773, 774, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 51 ASP HA 51 ASP HB3 3.00 &rst iat= 787, 790, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 51 ASP HA 51 ASP HB2 4.00 &rst iat= 787, 789, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 52 LYS QD 11 ASP HA 3.00 &rst iat= -1, 152, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 807, 808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS HG- 52 LYS QB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 801, 802, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS HG- 52 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 810, 811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS QB 52 LYS HA 3.00 &rst iat= -1, 799, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 801, 802, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS QD 52 LYS HA 3.00 &rst iat= -1, 799, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 807, 808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS QD 52 LYS HG- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 807, 808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS QD 52 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 807, 808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 810, 811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 52 LYS QE 52 LYS HG+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 810, 811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 804, 805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG HA 53 ARG QG 3.00 &rst iat= 821, -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= 826, 827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 53 ARG QB 53 ARG HA 3.00 &rst iat= -1, 821, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1= 823, 824, 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 QG 53 ARG QD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 826, 827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 829, 830, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN HA 54 GLN HB+ 4.00 &rst iat= 845, -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= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN HA 54 GLN HG- 5.00 &rst iat= 845, -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= 850, 851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN HG+ 54 GLN HB- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1= 850, 851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 54 GLN HG- 54 GLN HB- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1= 850, 851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 847, 848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 ASN HA 56 ASN HB+ 4.00 &rst iat= 886, -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= 888, 889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 56 ASN HA 56 ASN HB- 4.00 &rst iat= 886, -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= 888, 889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 58 CYS HA 58 CYS HB+ 4.00 &rst iat= 924, -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= 926, 927, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN HB2 59 GLN HG+ 4.00 &rst iat= 936, -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= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN HG+ 59 GLN HB3 4.00 &rst iat= -1, 937, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 59 GLN HG- 59 GLN HA 4.00 &rst iat= -1, 934, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 939, 940, 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 TYR HA 40 TYR HB2 4.00 &rst iat= 951, 612, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 61 CYS HA 61 CYS HB3 4.00 &rst iat= 972, 975, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 61 CYS HA 61 CYS HB2 5.00 &rst iat= 972, 974, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 61 CYS HA 64 GLN HB3 4.00 &rst iat= 972,1030, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 61 CYS HA 64 GLN HB2 4.00 &rst iat= 972,1029, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 62 ARG HA 50 ILE MD1 4.00 &rst iat= 982, -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= 779, 780, 781, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 62 ARG HA 62 ARG HB+ 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= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HD 40 TYR HD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HA 66 ALA MB 5.00 &rst iat=1006, -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=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 64 GLN HA 64 GLN HB3 3.00 &rst iat=1027,1030, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 64 GLN HA 64 GLN HB2 4.00 &rst iat=1027,1029, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 64 GLN HG+ 64 GLN HB2 3.00 &rst iat= -1,1029, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1032,1033, 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 GLN HG- 64 GLN HB2 3.00 &rst iat= -1,1029, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1032,1033, 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 GLN HA 67 LEU MDY 4.00 &rst iat=1027, -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=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 65 LYS HA 65 LYS HB- 3.00 &rst iat=1044, -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=1046,1047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS HB+ 65 LYS HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, igr1=1046,1047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1049,1050, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 65 LYS HA 68 ALA MB 3.00 &rst iat=1044, -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=1097,1098,1099, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA HA 8 ILE HG1+ 4.00 &rst iat=1066, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA HA 8 ILE HG1- 5.00 &rst iat=1066, -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= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA HA 66 ALA MB 3.00 &rst iat=1066, -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=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA HA 69 MET QB 5.00 &rst iat=1066, -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=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA MB 71 MET HB2 3.00 &rst iat= -1,1133, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA MB 71 MET HG- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU MDX 63 TYR HA 5.00 &rst iat= -1,1006, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU HA 67 LEU HB3 3.00 &rst iat=1076,1079, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 67 LEU HA 67 LEU MDX 3.00 &rst iat=1076, -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=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 67 LEU HA 67 LEU MDY 5.00 &rst iat=1076, -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=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 67 LEU HB3 67 LEU MDX 4.00 &rst iat=1079, -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=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 67 LEU HB3 67 LEU MDY 5.00 &rst iat=1079, -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=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 67 LEU HG 67 LEU MDY 3.00 &rst iat=1081, -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=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 67 LEU MDX 67 LEU HB2 3.00 &rst iat= -1,1078, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU MDX 67 LEU HG 3.00 &rst iat= -1,1081, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 67 LEU MDY 67 LEU HB2 3.00 &rst iat= -1,1078, r1= 1.30, r2= 1.80, r3= 3.75, r4= 4.25, igr1=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 68 ALA MB 65 LYS QD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1097,1098,1099, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1052,1053, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 68 ALA HA 68 ALA MB 3.00 &rst iat=1095, -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=1097,1098,1099, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET ME 8 ILE HA 4.00 &rst iat= -1, 116, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET ME 65 LYS QE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1055,1056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET ME 66 ALA HA 4.00 &rst iat= -1,1066, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET HA 69 MET QB 3.00 &rst iat=1105, -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=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET HG+ 69 MET QB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.86, r4= 5.36, igr1=1110,1111, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET ME 69 MET HG+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1110,1111, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET ME 69 MET HG- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1110,1111, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 69 MET ME 69 MET QB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1107,1108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 8 ILE MD1 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 18 TYR HB2 4.00 &rst iat= -1, 258, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 20 VAL MGX 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 22 SER HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 66 ALA MB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 69 MET ME 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1116,1117,1118, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET HA 71 MET HB2 4.00 &rst iat=1131,1133, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 71 MET HA 71 MET HB3 3.00 &rst iat=1131,1134, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 71 MET HA 71 MET HG- 3.00 &rst iat=1131, -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=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET HG+ 71 MET HA 4.00 &rst iat= -1,1131, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1136,1137, 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 MET HG+ 71 MET HB3 3.00 &rst iat= -1,1134, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1136,1137, 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 MET HG- 71 MET HB3 4.00 &rst iat= -1,1134, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1136,1137, 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 MET ME 71 MET HG+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 71 MET HG- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.91, r4= 4.41, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS HA 72 LYS HB3 3.00 &rst iat=1150,1153, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 72 LYS HA 72 LYS HB2 4.00 &rst iat=1150,1152, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 LYS HA 72 LYS HG+ 3.00 &rst iat=1150, -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=1155,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS HB3 72 LYS HG+ 3.00 &rst iat=1153, -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=1155,1156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS QD 72 LYS HA 3.00 &rst iat= -1,1150, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1158,1159, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 72 LYS QD 72 LYS QE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1158,1159, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1161,1162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HA 30 PHE HZ 3.00 &rst iat=1172, 433, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 ARG HA 34 VAL MG1 4.00 &rst iat=1172, -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= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HA 34 VAL MG2 3.00 &rst iat=1172, -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= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HA 73 ARG HG+ 3.00 &rst iat=1172, -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=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HA 73 ARG HG- 3.00 &rst iat=1172, -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=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HG+ 73 ARG HD+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1180,1181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HG+ 73 ARG HD- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1180,1181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 73 ARG HG- 73 ARG HD+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1180,1181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU HA 74 GLU HG- 4.00 &rst iat=1196, -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=1201,1202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU HA 74 GLU QB 3.00 &rst iat=1196, -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=1198,1199, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU HG+ 74 GLU HA 4.00 &rst iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1201,1202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU HG+ 74 GLU QB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1201,1202, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1198,1199, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA MB 18 TYR HB3 4.00 &rst iat= -1, 259, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA HA 75 ALA MB 3.00 &rst iat=1211, -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=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA MB 78 GLU HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA MB 78 GLU HB- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG1 31 LYS HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG2 31 LYS HG+ 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG1 34 VAL HB 3.00 &rst iat= -1, 505, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG1 34 VAL MG1 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.12, r4= 4.62, igr1=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG2 34 VAL HB 3.00 &rst iat= -1, 505, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG2 34 VAL MG1 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG1 35 ARG HD- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 527, 528, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG1 35 ARG HG- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.08, r4= 5.58, igr1=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG2 73 ARG HA 4.00 &rst iat= -1,1172, r1= 1.30, r2= 1.80, r3= 4.62, r4= 5.12, igr1=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL HA 76 VAL HB 4.00 &rst iat=1221,1223, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 76 VAL HA 76 VAL MG1 3.00 &rst iat=1221, -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=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL HA 76 VAL MG2 3.00 &rst iat=1221, -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=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG1 76 VAL HB 3.00 &rst iat= -1,1223, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1=1225,1226,1227, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 76 VAL MG2 76 VAL HB 3.00 &rst iat= -1,1223, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN QG 74 GLN HA 4.00 &rst iat= -1,1196, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1242,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN HA 77 GLN HB- 3.00 &rst iat=1237, -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=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN HA 77 GLN QG 3.00 &rst iat=1237, -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=1242,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN HB+ 77 GLN HA 3.00 &rst iat= -1,1237, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN HB+ 77 GLN QG 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1242,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 78 GLU HB+ 78 GLU HA 3.00 &rst iat= -1,1254, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1256,1257, 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 GLU HB- 78 GLU HA 4.00 &rst iat= -1,1254, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 GLU HA 79 GLU HG+ 3.00 &rst iat=1269, -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=1274,1275, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 GLU HG- 79 GLU HA 3.00 &rst iat= -1,1269, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1274,1275, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 79 GLU QB 79 GLU HA 3.00 &rst iat= -1,1269, r1= 1.30, r2= 1.80, r3= 3.33, r4= 3.83, igr1=1271,1272, 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 ARG HA 80 ARG QG 3.00 &rst iat=1284, -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=1289,1290, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 80 ARG QG 80 ARG HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1289,1290, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1286,1287, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 GLN QG 79 GLU HA 5.00 &rst iat= -1,1269, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1=1313,1314, 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 GLN HB3 81 GLN QG 3.00 &rst iat=1311, -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=1313,1314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 81 GLN QG 81 GLN HA 4.00 &rst iat= -1,1308, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1=1313,1314, 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 ARG HA 82 ARG HB+ 4.00 &rst iat=1325, -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=1327,1328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 ARG HA 82 ARG HB- 4.00 &rst iat=1325, -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=1327,1328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HA 5 ILE MD1 5.00 &rst iat= 77, -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= 88, 89, 90, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU HA 77 GLN QG 5.00 &rst iat=1196, -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=1242,1243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 32 ARG HA 35 ARG HB3 5.00 &rst iat= 465, 522, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 ARG HA 35 ARG HG+ 5.00 &rst iat= 519, -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= 524, 525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 74 GLU HA 77 GLN HB- 5.00 &rst iat=1196, -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=1239,1240, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 66 ALA HA 8 ILE MD1 5.00 &rst iat=1066, -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= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1+ 5 ILE MG2 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 5 ILE HG1- 5 ILE MG2 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1= 85, 86, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 81, 82, 83, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 82 ARG QG 82 ARG HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.70, r4= 4.20, igr1=1330,1331, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1327,1328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MG2 8 ILE MD1 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.31, r4= 5.81, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 35 ARG HD+ 35 ARG HB3 4.00 &rst iat= -1, 522, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 527, 528, 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 ARG HD- 35 ARG HB3 4.00 &rst iat= -1, 522, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91, igr1= 527, 528, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 77 GLN HA 80 ARG HB- 5.00 &rst iat=1237, -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=1286,1287, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 75 ALA HA 78 GLU HB- 5.00 &rst iat=1211, -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=1256,1257, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 39 THR MG2 39 THR HB 3.00 &rst iat= -1, 598, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr1= 600, 601, 602, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 8 ILE HG1- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.21, r4= 6.71, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 124, 125, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HA 63 TYR QB 5.00 &rst iat=1006, -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=1008,1009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HA 40 TYR HB3 5.00 &rst iat= 951, 613, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 ILE MG2 50 ILE HB 5.00 &rst iat= -1, 770, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 120, 121, 122, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 0 AMB 2:495 5.00 (# 495 34) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.83, r4= 7.33, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1066, 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGX 0 AMB 2:351 5.00 (# 351 31) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.19, r4= 8.69, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2=1142,1143,1144,1107,1108, 0, 0, 0, 0, 0, 0, 0, &end # # 27 LYS HA 0 AMB 2:151 5.00 (# 151 47) &rst iat= 374, -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= 264, 269, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGY 0 AMB 2:346 5.00 (# 346 22) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.19, r4= 8.69, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2=1142,1143,1144,1107,1108, 0, 0, 0, 0, 0, 0, 0, &end # # 8 ILE MD1 0 AMB 2:547 5.00 (# 547 11) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 127, 128, 129, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294,1134, 0, 0, 0, 0, 0, &end # # 71 MET HG- 0 AMB 2:696 5.00 (# 696 85) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.17, r4= 7.67, igr1=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1142,1143,1144,1107,1108, 0, 0, 0, 0, 0, 0, 0, &end # # 34 VAL MGY 0 AMB 2:341 5.00 (# 341 31) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 507, 508, 509, 511, 512, 513, 0, 0, 0, 0, 0, 0, igr2=1174,1175,1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 0 AMB 2:431 5.00 (# 431 20) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 288, 289, 290, 292, 293, 294,1134, 0, 0, 0, 0, 0, &end # # 66 ALA MB 0 AMB 2:432 5.00 (# 432 29) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.46, r4= 7.96, igr1=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 127, 128, 129, 124, 125, 0, 0, 0, 0, 0, 0, 0, &end # # 20 VAL MGX 0 AMB 2:402 5.00 (# 402 11) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, igr1= 288, 289, 290, 292, 293, 294, 0, 0, 0, 0, 0, 0, igr2= 217, 323, 324, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 71 MET ME 0 AMB 2:487 5.00 (# 487 21) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1=1142,1143,1144, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 118, 241, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS HD 4 HIS QB 5.00 &rst iat= 71, -1, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, rk2=20.0, rk3=20.0, ir6=1, igr1= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 62, 63, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS HD 21 TYR HD 3.00 &rst iat= 71, -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= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS HD 21 TYR HE 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= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 4 HIS QB 21 TYR HD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, igr1= 62, 63, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HB- 21 TYR HD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HB- 21 TYR HE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 219, 220, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS HD- 21 TYR HE 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 225, 226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS QE 21 TYR HD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 16 LYS QE 21 TYR HE 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 228, 229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS HD 17 HIS HB3 4.00 &rst iat= 250, 242, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 17 HIS HD 27 LYS HB+ 5.00 &rst iat= 250, -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= 376, 377, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HD 18 TYR HB3 3.00 &rst iat= -1, 259, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HD 18 TYR HB2 3.00 &rst iat= -1, 258, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HE 30 PHE HB- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HE 31 LYS HB+ 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 445, 446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HE 31 LYS HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 448, 449, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HD 71 MET HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR HD 21 TYR HA 5.00 &rst iat= -1, 300, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 306, 315, 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 TYR HD 21 TYR HE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 308, 313, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 21 TYR HD 21 TYR QB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, igr1= 306, 315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 302, 303, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 26 CYS HA 29 PHE HD 5.00 &rst iat= 364, -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= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HD 29 PHE HA 4.00 &rst iat= -1, 403, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HD 29 PHE HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HD 29 PHE HB- 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 405, 406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 29 PHE HD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 29 PHE HZ 4.00 &rst iat= -1, 413, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HD 30 PHE HA 5.00 &rst iat= -1, 423, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HD 30 PHE HD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 409, 417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HZ 40 TYR HE 5.00 &rst iat= 413, -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= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 59 GLN HA 3.00 &rst iat= -1, 934, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 59 GLN HB2 5.00 &rst iat= -1, 936, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 59 GLN HB3 5.00 &rst iat= -1, 937, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 59 GLN HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 59 GLN HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 939, 940, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HZ 59 GLN HA 5.00 &rst iat= 413, 934, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 PHE HZ 59 GLN HB3 5.00 &rst iat= 413, 937, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 PHE HE 62 ARG HB+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HZ 62 ARG HB+ 4.00 &rst iat= 413, -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= 984, 985, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 63 TYR HA 5.00 &rst iat= -1,1006, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HE 63 TYR QB 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1008,1009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 29 PHE HZ 63 TYR QB 4.00 &rst iat= 413, -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=1008,1009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 30 PHE HA 4.00 &rst iat= -1, 423, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 30 PHE HB+ 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 30 PHE HB- 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 425, 426, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 30 PHE HE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 34 VAL MG1 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 507, 508, 509, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 34 VAL MG2 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.17, r4= 5.67, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 511, 512, 513, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HA 63 TYR HD 4.00 &rst iat= 423, -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=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 63 TYR HD 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 63 TYR HE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1014,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 66 ALA MB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 66 ALA MB 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 67 LEU HG 5.00 &rst iat= -1,1081, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HZ 67 LEU HA 5.00 &rst iat= 433,1076, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 30 PHE HE 71 MET HB2 4.00 &rst iat= -1,1133, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HZ 71 MET HB3 4.00 &rst iat= 433,1134, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 30 PHE HZ 71 MET HG- 5.00 &rst iat= 433, -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=1136,1137, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 73 ARG HA 4.00 &rst iat= -1,1172, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 73 ARG HB- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1174,1175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 73 ARG HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HZ 73 ARG HA 4.00 &rst iat= 433,1172, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 30 PHE HZ 73 ARG HB- 4.00 &rst iat= 433, -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=1174,1175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HZ 73 ARG HG- 5.00 &rst iat= 433, -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=1177,1178, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 76 VAL HB 5.00 &rst iat= -1,1223, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HD 76 VAL MG2 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr1= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR MG2 40 TYR HE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr1= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR HB 63 TYR HD 4.00 &rst iat= 491, -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=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR HB 63 TYR HE 5.00 &rst iat= 491, -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=1014,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR MG2 63 TYR HD 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.17, r4= 5.67, igr1= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 33 THR MG2 63 TYR HE 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr1= 493, 494, 495, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1014,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU HB+ 40 TYR HE 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 579, 580, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 38 LEU MDX 40 TYR HE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 584, 585, 586, 588, 589, 590, 0, 0, 0, 0, 0, 0, igr2= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR HD 40 TYR HA 4.00 &rst iat= -1, 610, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 616, 625, 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 TYR HD 40 TYR HB3 3.00 &rst iat= -1, 613, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86, igr1= 616, 625, 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 TYR HE 40 TYR HB3 5.00 &rst iat= -1, 613, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 618, 623, 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 TYR HE 40 TYR HD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 40 TYR HE 59 GLN HA 5.00 &rst iat= -1, 934, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 618, 623, 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 TYR HD 63 TYR HD 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1= 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 THR HA 60 TYR HD 5.00 &rst iat= 631, -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= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 41 THR MG2 60 TYR HD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 635, 636, 637, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 42 CYS HB3 60 TYR HD 5.00 &rst iat= 648, -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= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 46 LYS HA 60 TYR HE 5.00 &rst iat= 705, -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= 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 46 LYS HB- 60 TYR HE 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 707, 708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HD 60 TYR HA 5.00 &rst iat= -1, 951, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1= 957, 966, 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 TYR HD 60 TYR HB3 4.00 &rst iat= -1, 954, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 957, 966, 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 TYR HD 60 TYR HB2 4.00 &rst iat= -1, 953, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 957, 966, 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 TYR HE 60 TYR HD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1= 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HD 61 CYS HA 4.00 &rst iat= -1, 972, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr1= 957, 966, 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 TYR HD 64 GLN HG+ 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HE 64 GLN HG+ 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.94, r4= 5.44, igr1= 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HE 64 GLN HG- 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HD 63 TYR HA 5.00 &rst iat= -1,1006, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HD 63 TYR QB 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, igr1=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1008,1009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HE 63 TYR HD 3.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr1=1014,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HD 66 ALA MB 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1068,1069,1070, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HD 67 LEU MDY 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.96, r4= 7.46, igr1=1012,1021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HE 67 LEU MDX 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.96, r4= 7.46, igr1=1014,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 63 TYR HE 67 LEU MDY 4.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, igr1=1014,1019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HE 64 GLN HG+ 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.12, r4= 6.62, igr1= 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1032,1033, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS HD 27 LYS HA 5.00 &rst iat= 250, 374, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 17 HIS HD 27 LYS HD+ 5.00 &rst iat= 250, -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= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HE 76 VAL MG2 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86, igr1= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1229,1230,1231, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HD 30 PHE HD 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HZ 71 MET HB2 5.00 &rst iat= 433,1133, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 29 PHE HE 40 TYR HE 5.00 &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.25, r4= 6.75, igr1= 411, 415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 618, 623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS HD 0 AMB 2:113 5.00 (# 113 54) &rst iat= 250, -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= 385, 386, 241, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 17 HIS HD 0 AMB 2:52 5.00 (# 52 41) &rst iat= 250, -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= 323, 324, 217, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:68 0 AMB 2:68 5.00 (# 68 6) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.88, r4= 9.38, igr1= 264, 269, 262, 271, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1133,1134,1225,1226,1227,1229,1230,1231, 0, 0, 0, 0, &end # # 0 AMB 1:67 27 LYS HD+ 5.00 (# 67 29) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr1= 264, 269, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 382, 383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 60 TYR HD 0 AMB 2:102 5.00 (# 102 54) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.26, r4= 6.76, igr1= 957, 966, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 612, 647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 18 TYR HE 0 AMB 2:53 5.00 (# 53 112) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.26, r4= 6.76, igr1= 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1221, 443, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:69 0 AMB 2:69 5.00 (# 69 58) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 9.07, r4= 9.57, igr1= 264, 269, 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1225,1226,1227,1229,1230,1231, 493, 494, 495, 0, 0, 0, &end # # 0 AMB 1:39 71 MET HB+ 5.00 (# 39 112) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr1= 429, 437, 433, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1133,1134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:62 0 AMB 2:62 5.00 (# 62 83) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.25, r4= 8.75, igr1= 262, 271, 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1142,1143,1144, 445, 446, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:133 0 AMB 2:133 5.00 (# 133 60) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.10, r4= 8.60, igr1= 429, 437, 433, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1223, 445, 446,1142,1143,1144, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:56 0 AMB 2:56 5.00 (# 56 50) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70, igr1= 264, 269, 250, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 374, 210, 211, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:55 0 AMB 2:55 5.00 (# 55 158) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 262, 271, 616, 625, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 256, 951, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 0 AMB 2:24 5.00 (# 24 13) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.55, r4= 8.05, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1136,1137,1174,1175,1177,1178, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:144 0 AMB 2:144 5.00 (# 144 193) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.25, r4= 8.75, igr1= 250, 262, 271, 264, 269, 0, 0, 0, 0, 0, 0, 0, igr2= 382, 383,1133,1134, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:66 27 LYS QG 5.00 (# 66 18) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr1= 250, 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 379, 380, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:140 0 AMB 2:140 5.00 (# 140 17) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.88, r4= 9.38, igr1= 306, 315, 959, 964, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 225, 226, 600, 601, 602, 635, 636, 637, 0, 0, 0, 0, &end # # 0 AMB 1:107 30 PHE HD 5.00 (# 107 500) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.04, r4= 7.54, igr1= 262, 271, 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 429, 437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &end # # 0 AMB 1:64 0 AMB 2:64 5.00 (# 64 116) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.25, r4= 8.75, igr1= 262, 271, 264, 269, 0, 0, 0, 0, 0, 0, 0, 0, igr2= 451, 452,1213,1214,1215, 0, 0, 0, 0, 0, 0, 0, &end # # 30 PHE HE 0 AMB 2:26 5.00 (# 26 2) &rst iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.71, r4= 8.21, igr1= 431, 435, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, igr2=1134,1083,1084,1085,1087,1088,1089, 0, 0, 0, 0, 0, &end #
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