NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
606867 |
5ki5   |
30112 | cing | 1-original | 3 | unknown | unknown |
# SUGAR RESTRAINTS #mge, 2014 # broad S type sugar restraints used for initial structure calcs, changed to VERY broad for those 50-100% south # 1 THY PPA 135.0 180.0 # 2 THY PPA 135.0 180.0 # 3 ADE PPA 135.0 180.0 # 4 GUA PPA 135.0 180.0 # 5 GUA PPA 135.0 180.0 # 6 CYT PPA 135.0 180.0 # 7 CYT PPA 135.0 180.0 # 8 THY PPA 135.0 180.0 # 9 GUA PPA 135.0 180.0 #10 CYT PPA 135.0 180.0 #11 ADE PPA 135.0 180.0 #12 GUA PPA 135.0 180.0 #13 GUA PPA 135.0 180.0 #14 CYT PPA 135.0 180.0 #15 CYT PPA 135.0 180.0 #16 THY PPA 135.0 180.0 #17 ADE PPA 135.0 180.0 #18 ADE PPA 135.0 180.0 #****************************************************** #makeANG_RST v 2.0, jsmith@scripps.edu #Read 61 torsion definitions from library file tordef.lib #Read 569 atoms from ../dG_GxC_min2.pdb for RST atom numbers: #Be sure that the atom numbers are the same as in the prmtop file that you will use. #Reading constraints from dG_GxC.sugar #****************************************************** #90 constraints (0 torsion + 18 pseudorotation) converted to RST format. # 569 atoms read from pdb file ../dG_GxC_min2.pdb. # 1 THY NU0: (1 DT5 C4')-(1 DT5 O4')-(1 DT5 C1')-(1 DT5 C2') -38.1 -8.1 &rst iat = 6, 8, 9, 27, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 1 THY NU1: (1 DT5 O4')-(1 DT5 C1')-(1 DT5 C2')-(1 DT5 C3') 19.8 49.8 &rst iat = 8, 9, 27, 25, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 1 THY NU2: (1 DT5 C1')-(1 DT5 C2')-(1 DT5 C3')-(1 DT5 C4') -47.9 -17.9 &rst iat = 9, 27, 25, 6, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 1 THY NU3: (1 DT5 C2')-(1 DT5 C3')-(1 DT5 C4')-(1 DT5 O4') 3.6 33.6 &rst iat = 27, 25, 6, 8, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 1 THY NU4: (1 DT5 C3')-(1 DT5 C4')-(1 DT5 O4')-(1 DT5 C1') -12.2 17.8 &rst iat = 25, 6, 8, 9, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU0: (2 DT C4')-(2 DT O4')-(2 DT C1')-(2 DT C2') -38.1 -8.1 &rst iat = 38, 40, 41, 59, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU1: (2 DT O4')-(2 DT C1')-(2 DT C2')-(2 DT C3') 19.8 49.8 &rst iat = 40, 41, 59, 57, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU2: (2 DT C1')-(2 DT C2')-(2 DT C3')-(2 DT C4') -47.9 -17.9 &rst iat = 41, 59, 57, 38, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU3: (2 DT C2')-(2 DT C3')-(2 DT C4')-(2 DT O4') 3.6 33.6 &rst iat = 59, 57, 38, 40, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU4: (2 DT C3')-(2 DT C4')-(2 DT O4')-(2 DT C1') -12.2 17.8 &rst iat = 57, 38, 40, 41, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU0: (3 DA C4')-(3 DA O4')-(3 DA C1')-(3 DA C2') -38.1 -8.1 &rst iat = 70, 72, 73, 91, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU1: (3 DA O4')-(3 DA C1')-(3 DA C2')-(3 DA C3') 19.8 49.8 &rst iat = 72, 73, 91, 89, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU2: (3 DA C1')-(3 DA C2')-(3 DA C3')-(3 DA C4') -47.9 -17.9 &rst iat = 73, 91, 89, 70, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU3: (3 DA C2')-(3 DA C3')-(3 DA C4')-(3 DA O4') 3.6 33.6 &rst iat = 91, 89, 70, 72, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU4: (3 DA C3')-(3 DA C4')-(3 DA O4')-(3 DA C1') -12.2 17.8 &rst iat = 89, 70, 72, 73, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU0: (4 DG C4')-(4 DG O4')-(4 DG C1')-(4 DG C2') -38.1 -8.1 &rst iat = 102, 104, 105, 124, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU1: (4 DG O4')-(4 DG C1')-(4 DG C2')-(4 DG C3') 19.8 49.8 &rst iat = 104, 105, 124, 122, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU2: (4 DG C1')-(4 DG C2')-(4 DG C3')-(4 DG C4') -47.9 -17.9 &rst iat = 105, 124, 122, 102, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU3: (4 DG C2')-(4 DG C3')-(4 DG C4')-(4 DG O4') 3.6 33.6 &rst iat = 124, 122, 102, 104, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU4: (4 DG C3')-(4 DG C4')-(4 DG O4')-(4 DG C1') -12.2 17.8 &rst iat = 122, 102, 104, 105, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU0: (5 DG C4')-(5 DG O4')-(5 DG C1')-(5 DG C2') -38.1 -8.1 &rst iat = 135, 137, 138, 157, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU1: (5 DG O4')-(5 DG C1')-(5 DG C2')-(5 DG C3') 19.8 49.8 &rst iat = 137, 138, 157, 155, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU2: (5 DG C1')-(5 DG C2')-(5 DG C3')-(5 DG C4') -47.9 -17.9 &rst iat = 138, 157, 155, 135, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU3: (5 DG C2')-(5 DG C3')-(5 DG C4')-(5 DG O4') 3.6 33.6 &rst iat = 157, 155, 135, 137, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU4: (5 DG C3')-(5 DG C4')-(5 DG O4')-(5 DG C1') -12.2 17.8 &rst iat = 155, 135, 137, 138, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU0: (6 DC C4')-(6 DC O4')-(6 DC C1')-(6 DC C2') -38.1 -8.1 &rst iat = 168, 170, 171, 187, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU1: (6 DC O4')-(6 DC C1')-(6 DC C2')-(6 DC C3') 19.8 49.8 &rst iat = 170, 171, 187, 185, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU2: (6 DC C1')-(6 DC C2')-(6 DC C3')-(6 DC C4') -47.9 -17.9 &rst iat = 171, 187, 185, 168, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU3: (6 DC C2')-(6 DC C3')-(6 DC C4')-(6 DC O4') 3.6 33.6 &rst iat = 187, 185, 168, 170, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU4: (6 DC C3')-(6 DC C4')-(6 DC O4')-(6 DC C1') -12.2 17.8 &rst iat = 185, 168, 170, 171, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU0: (7 DC C4')-(7 DC O4')-(7 DC C1')-(7 DC C2') -38.1 -8.1 &rst iat = 198, 200, 201, 217, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU1: (7 DC O4')-(7 DC C1')-(7 DC C2')-(7 DC C3') 19.8 49.8 &rst iat = 200, 201, 217, 215, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU2: (7 DC C1')-(7 DC C2')-(7 DC C3')-(7 DC C4') -47.9 -17.9 &rst iat = 201, 217, 215, 198, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU3: (7 DC C2')-(7 DC C3')-(7 DC C4')-(7 DC O4') 3.6 33.6 &rst iat = 217, 215, 198, 200, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU4: (7 DC C3')-(7 DC C4')-(7 DC O4')-(7 DC C1') -12.2 17.8 &rst iat = 215, 198, 200, 201, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU0: (8 DT C4')-(8 DT O4')-(8 DT C1')-(8 DT C2') -38.1 -8.1 &rst iat = 228, 230, 231, 249, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU1: (8 DT O4')-(8 DT C1')-(8 DT C2')-(8 DT C3') 19.8 49.8 &rst iat = 230, 231, 249, 247, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU2: (8 DT C1')-(8 DT C2')-(8 DT C3')-(8 DT C4') -47.9 -17.9 &rst iat = 231, 249, 247, 228, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU3: (8 DT C2')-(8 DT C3')-(8 DT C4')-(8 DT O4') 3.6 33.6 &rst iat = 249, 247, 228, 230, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU4: (8 DT C3')-(8 DT C4')-(8 DT O4')-(8 DT C1') -12.2 17.8 &rst iat = 247, 228, 230, 231, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU0: (9 DG3 C4')-(9 DG3 O4')-(9 DG3 C1')-(9 DG3 C2') -38.1 -8.1 &rst iat = 260, 262, 263, 282, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU1: (9 DG3 O4')-(9 DG3 C1')-(9 DG3 C2')-(9 DG3 C3') 19.8 49.8 &rst iat = 262, 263, 282, 280, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU2: (9 DG3 C1')-(9 DG3 C2')-(9 DG3 C3')-(9 DG3 C4') -47.9 -17.9 &rst iat = 263, 282, 280, 260, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU3: (9 DG3 C2')-(9 DG3 C3')-(9 DG3 C4')-(9 DG3 O4') 3.6 33.6 &rst iat = 282, 280, 260, 262, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU4: (9 DG3 C3')-(9 DG3 C4')-(9 DG3 O4')-(9 DG3 C1') -12.2 17.8 &rst iat = 280, 260, 262, 263, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU0: (10 DC5 C4')-(10 DC5 O4')-(10 DC5 C1')-(10 DC5 C2') -38.1 -8.1 &rst iat = 292, 294, 295, 311, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU1: (10 DC5 O4')-(10 DC5 C1')-(10 DC5 C2')-(10 DC5 C3') 19.8 49.8 &rst iat = 294, 295, 311, 309, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU2: (10 DC5 C1')-(10 DC5 C2')-(10 DC5 C3')-(10 DC5 C4') -47.9 -17.9 &rst iat = 295, 311, 309, 292, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU3: (10 DC5 C2')-(10 DC5 C3')-(10 DC5 C4')-(10 DC5 O4') 3.6 33.6 &rst iat = 311, 309, 292, 294, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU4: (10 DC5 C3')-(10 DC5 C4')-(10 DC5 O4')-(10 DC5 C1') -12.2 17.8 &rst iat = 309, 292, 294, 295, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU0: (11 DA C4')-(11 DA O4')-(11 DA C1')-(11 DA C2') -38.1 -8.1 &rst iat = 322, 324, 325, 343, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU1: (11 DA O4')-(11 DA C1')-(11 DA C2')-(11 DA C3') 19.8 49.8 &rst iat = 324, 325, 343, 341, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU2: (11 DA C1')-(11 DA C2')-(11 DA C3')-(11 DA C4') -47.9 -17.9 &rst iat = 325, 343, 341, 322, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU3: (11 DA C2')-(11 DA C3')-(11 DA C4')-(11 DA O4') 3.6 33.6 &rst iat = 343, 341, 322, 324, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU4: (11 DA C3')-(11 DA C4')-(11 DA O4')-(11 DA C1') -12.2 17.8 &rst iat = 341, 322, 324, 325, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU0: (12 DG C4')-(12 DG O4')-(12 DG C1')-(12 DG C2') -38.1 -8.1 &rst iat = 354, 356, 357, 376, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU1: (12 DG O4')-(12 DG C1')-(12 DG C2')-(12 DG C3') 19.8 49.8 &rst iat = 356, 357, 376, 374, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU2: (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') -47.9 -17.9 &rst iat = 357, 376, 374, 354, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU3: (12 DG C2')-(12 DG C3')-(12 DG C4')-(12 DG O4') 3.6 33.6 &rst iat = 376, 374, 354, 356, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU4: (12 DG C3')-(12 DG C4')-(12 DG O4')-(12 DG C1') -12.2 17.8 &rst iat = 374, 354, 356, 357, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU0: (13 DG C4')-(13 DG O4')-(13 DG C1')-(13 DG C2') -38.1 -8.1 &rst iat = 387, 389, 390, 409, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU1: (13 DG O4')-(13 DG C1')-(13 DG C2')-(13 DG C3') 19.8 49.8 &rst iat = 389, 390, 409, 407, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU2: (13 DG C1')-(13 DG C2')-(13 DG C3')-(13 DG C4') -47.9 -17.9 &rst iat = 390, 409, 407, 387, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU3: (13 DG C2')-(13 DG C3')-(13 DG C4')-(13 DG O4') 3.6 33.6 &rst iat = 409, 407, 387, 389, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU4: (13 DG C3')-(13 DG C4')-(13 DG O4')-(13 DG C1') -12.2 17.8 &rst iat = 407, 387, 389, 390, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU0: (14 DC C4')-(14 DC O4')-(14 DC C1')-(14 DC C2') -38.1 -8.1 &rst iat = 420, 422, 423, 439, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU1: (14 DC O4')-(14 DC C1')-(14 DC C2')-(14 DC C3') 19.8 49.8 &rst iat = 422, 423, 439, 437, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU2: (14 DC C1')-(14 DC C2')-(14 DC C3')-(14 DC C4') -47.9 -17.9 &rst iat = 423, 439, 437, 420, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU3: (14 DC C2')-(14 DC C3')-(14 DC C4')-(14 DC O4') 3.6 33.6 &rst iat = 439, 437, 420, 422, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU4: (14 DC C3')-(14 DC C4')-(14 DC O4')-(14 DC C1') -12.2 17.8 &rst iat = 437, 420, 422, 423, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU0: (15 DC C4')-(15 DC O4')-(15 DC C1')-(15 DC C2') -38.1 -8.1 &rst iat = 450, 452, 453, 469, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU1: (15 DC O4')-(15 DC C1')-(15 DC C2')-(15 DC C3') 19.8 49.8 &rst iat = 452, 453, 469, 467, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU2: (15 DC C1')-(15 DC C2')-(15 DC C3')-(15 DC C4') -47.9 -17.9 &rst iat = 453, 469, 467, 450, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU3: (15 DC C2')-(15 DC C3')-(15 DC C4')-(15 DC O4') 3.6 33.6 &rst iat = 469, 467, 450, 452, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU4: (15 DC C3')-(15 DC C4')-(15 DC O4')-(15 DC C1') -12.2 17.8 &rst iat = 467, 450, 452, 453, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU0: (16 DT C4')-(16 DT O4')-(16 DT C1')-(16 DT C2') -38.1 -8.1 &rst iat = 480, 482, 483, 501, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU1: (16 DT O4')-(16 DT C1')-(16 DT C2')-(16 DT C3') 19.8 49.8 &rst iat = 482, 483, 501, 499, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU2: (16 DT C1')-(16 DT C2')-(16 DT C3')-(16 DT C4') -47.9 -17.9 &rst iat = 483, 501, 499, 480, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU3: (16 DT C2')-(16 DT C3')-(16 DT C4')-(16 DT O4') 3.6 33.6 &rst iat = 501, 499, 480, 482, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU4: (16 DT C3')-(16 DT C4')-(16 DT O4')-(16 DT C1') -12.2 17.8 &rst iat = 499, 480, 482, 483, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU0: (17 DA C4')-(17 DA O4')-(17 DA C1')-(17 DA C2') -38.1 -8.1 &rst iat = 512, 514, 515, 533, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU1: (17 DA O4')-(17 DA C1')-(17 DA C2')-(17 DA C3') 19.8 49.8 &rst iat = 514, 515, 533, 531, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU2: (17 DA C1')-(17 DA C2')-(17 DA C3')-(17 DA C4') -47.9 -17.9 &rst iat = 515, 533, 531, 512, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU3: (17 DA C2')-(17 DA C3')-(17 DA C4')-(17 DA O4') 3.6 33.6 &rst iat = 533, 531, 512, 514, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU4: (17 DA C3')-(17 DA C4')-(17 DA O4')-(17 DA C1') -12.2 17.8 &rst iat = 531, 512, 514, 515, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU0: (18 DA3 C4')-(18 DA3 O4')-(18 DA3 C1')-(18 DA3 C2') -38.1 -8.1 &rst iat = 544, 546, 547, 565, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU1: (18 DA3 O4')-(18 DA3 C1')-(18 DA3 C2')-(18 DA3 C3') 19.8 49.8 &rst iat = 546, 547, 565, 563, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU2: (18 DA3 C1')-(18 DA3 C2')-(18 DA3 C3')-(18 DA3 C4') -47.9 -17.9 &rst iat = 547, 565, 563, 544, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU3: (18 DA3 C2')-(18 DA3 C3')-(18 DA3 C4')-(18 DA3 O4') 3.6 33.6 &rst iat = 565, 563, 544, 546, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU4: (18 DA3 C3')-(18 DA3 C4')-(18 DA3 O4')-(18 DA3 C1') -12.2 17.8 &rst iat = 563, 544, 546, 547, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end
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