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 |
|
|
587686 |
2mmr   |
19862 | cing | 1-original | 2 | AMBER | dihedral angle |
# 673 atoms read from pdb file AGC_amber.pdb. # 2 DT ALPHA: (1 DC5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5') -90.0 -30.0 &rst iat = 28, 29, 32, 33, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, rk2 = 2.0, rk3 = 2.0, &end # 3 DA ALPHA: (2 DT O3')-(3 DA P)-(3 DA O5')-(3 DA C5') -90.0 -30.0 &rst iat = 60, 61, 64, 65, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 4 DA ALPHA: (3 DA O3')-(4 DA P)-(4 DA O5')-(4 DA C5') -90.0 -30.0 &rst iat = 92, 93, 96, 97, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 6 DC ALPHA: (5 FAG O3')-(6 DC P)-(6 DC O5')-(6 DC C5') -90.0 -30.0 &rst iat = 196, 197, 200, 201, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 7 DT ALPHA: (6 DC O3')-(7 DT P)-(7 DT O5')-(7 DT C5') -90.0 -30.0 &rst iat = 226, 227, 230, 231, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 8 DT ALPHA: (7 DT O3')-(8 DT P)-(8 DT O5')-(8 DT C5') -90.0 -30.0 &rst iat = 258, 259, 262, 263, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 9 DC ALPHA: (8 DT O3')-(9 DC P)-(9 DC O5')-(9 DC C5') -90.0 -30.0 &rst iat = 290, 291, 294, 295, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 12 DG ALPHA: (11 DT5 O3')-(12 DG P)-(12 DG O5')-(12 DG C5') -90.0 -30.0 &rst iat = 383, 384, 387, 388, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 13 DA ALPHA: (12 DG O3')-(13 DA P)-(13 DA O5')-(13 DA C5') -90.0 -30.0 &rst iat = 416, 417, 420, 421, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 14 DA ALPHA: (13 DA O3')-(14 DA P)-(14 DA O5')-(14 DA C5') -90.0 -30.0 &rst iat = 448, 449, 452, 453, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 15 DG ALPHA: (14 DA O3')-(15 DG P)-(15 DG O5')-(15 DG C5') -90.0 -30.0 &rst iat = 480, 481, 484, 485, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 17 DT ALPHA: (16 DC O3')-(17 DT P)-(17 DT O5')-(17 DT C5') -90.0 -30.0 &rst iat = 543, 544, 547, 548, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 18 DT ALPHA: (17 DT O3')-(18 DT P)-(18 DT O5')-(18 DT C5') -90.0 -30.0 &rst iat = 575, 576, 579, 580, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 19 DA ALPHA: (18 DT O3')-(19 DA P)-(19 DA O5')-(19 DA C5') -90.0 -30.0 &rst iat = 607, 608, 611, 612, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 2 DT BETA: (2 DT P)-(2 DT O5')-(2 DT C5')-(2 DT C4') 150.0 210.0 &rst iat = 29, 32, 33, 36, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 3 DA BETA: (3 DA P)-(3 DA O5')-(3 DA C5')-(3 DA C4') 150.0 210.0 &rst iat = 61, 64, 65, 68, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 4 DA BETA: (4 DA P)-(4 DA O5')-(4 DA C5')-(4 DA C4') 150.0 210.0 &rst iat = 93, 96, 97, 100, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 6 DC BETA: (6 DC P)-(6 DC O5')-(6 DC C5')-(6 DC C4') 150.0 210.0 &rst iat = 197, 200, 201, 204, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 7 DT BETA: (7 DT P)-(7 DT O5')-(7 DT C5')-(7 DT C4') 150.0 210.0 &rst iat = 227, 230, 231, 234, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 8 DT BETA: (8 DT P)-(8 DT O5')-(8 DT C5')-(8 DT C4') 150.0 210.0 &rst iat = 259, 262, 263, 266, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 9 DC BETA: (9 DC P)-(9 DC O5')-(9 DC C5')-(9 DC C4') 150.0 210.0 &rst iat = 291, 294, 295, 298, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 12 DG BETA: (12 DG P)-(12 DG O5')-(12 DG C5')-(12 DG C4') 150.0 210.0 &rst iat = 384, 387, 388, 391, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 13 DA BETA: (13 DA P)-(13 DA O5')-(13 DA C5')-(13 DA C4') 150.0 210.0 &rst iat = 417, 420, 421, 424, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 14 DA BETA: (14 DA P)-(14 DA O5')-(14 DA C5')-(14 DA C4') 150.0 210.0 &rst iat = 449, 452, 453, 456, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 15 DG BETA: (15 DG P)-(15 DG O5')-(15 DG C5')-(15 DG C4') 150.0 210.0 &rst iat = 481, 484, 485, 488, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 17 DT BETA: (17 DT P)-(17 DT O5')-(17 DT C5')-(17 DT C4') 150.0 210.0 &rst iat = 544, 547, 548, 551, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 18 DT BETA: (18 DT P)-(18 DT O5')-(18 DT C5')-(18 DT C4') 150.0 210.0 &rst iat = 576, 579, 580, 583, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 19 DA BETA: (19 DA P)-(19 DA O5')-(19 DA C5')-(19 DA C4') 150.0 210.0 &rst iat = 608, 611, 612, 615, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 2 DT GAMMA: (2 DT O5')-(2 DT C5')-(2 DT C4')-(2 DT C3') 30.0 90.0 &rst iat = 32, 33, 36, 55, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 3 DA GAMMA: (3 DA O5')-(3 DA C5')-(3 DA C4')-(3 DA C3') 30.0 90.0 &rst iat = 64, 65, 68, 87, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 4 DA GAMMA: (4 DA O5')-(4 DA C5')-(4 DA C4')-(4 DA C3') 30.0 90.0 &rst iat = 96, 97, 100, 119, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 6 DC GAMMA: (6 DC O5')-(6 DC C5')-(6 DC C4')-(6 DC C3') 30.0 90.0 &rst iat = 200, 201, 204, 221, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 7 DT GAMMA: (7 DT O5')-(7 DT C5')-(7 DT C4')-(7 DT C3') 30.0 90.0 &rst iat = 230, 231, 234, 253, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 8 DT GAMMA: (8 DT O5')-(8 DT C5')-(8 DT C4')-(8 DT C3') 30.0 90.0 &rst iat = 262, 263, 266, 285, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 9 DC GAMMA: (9 DC O5')-(9 DC C5')-(9 DC C4')-(9 DC C3') 30.0 90.0 &rst iat = 294, 295, 298, 315, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 12 DG GAMMA: (12 DG O5')-(12 DG C5')-(12 DG C4')-(12 DG C3') 30.0 90.0 &rst iat = 387, 388, 391, 411, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 13 DA GAMMA: (13 DA O5')-(13 DA C5')-(13 DA C4')-(13 DA C3') 30.0 90.0 &rst iat = 420, 421, 424, 443, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 14 DA GAMMA: (14 DA O5')-(14 DA C5')-(14 DA C4')-(14 DA C3') 30.0 90.0 &rst iat = 452, 453, 456, 475, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 15 DG GAMMA: (15 DG O5')-(15 DG C5')-(15 DG C4')-(15 DG C3') 30.0 90.0 &rst iat = 484, 485, 488, 508, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 17 DT GAMMA: (17 DT O5')-(17 DT C5')-(17 DT C4')-(17 DT C3') 30.0 90.0 &rst iat = 547, 548, 551, 570, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 18 DT GAMMA: (18 DT O5')-(18 DT C5')-(18 DT C4')-(18 DT C3') 30.0 90.0 &rst iat = 579, 580, 583, 602, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 19 DA GAMMA: (19 DA O5')-(19 DA C5')-(19 DA C4')-(19 DA C3') 30.0 90.0 &rst iat = 611, 612, 615, 634, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 2 DT EPSILN: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DA P) 165.0 225.0 &rst iat = 36, 55, 60, 61, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 3 DA EPSILN: (3 DA C4')-(3 DA C3')-(3 DA O3')-(4 DA P) 165.0 225.0 &rst iat = 68, 87, 92, 93, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 4 DA EPSILN: (4 DA C4')-(4 DA C3')-(4 DA O3')-(5 FAG P) 165.0 225.0 &rst iat = 100, 119, 124, 125, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 6 DC EPSILN: (6 DC C4')-(6 DC C3')-(6 DC O3')-(7 DT P) 165.0 225.0 &rst iat = 204, 221, 226, 227, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 7 DT EPSILN: (7 DT C4')-(7 DT C3')-(7 DT O3')-(8 DT P) 165.0 225.0 &rst iat = 234, 253, 258, 259, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 8 DT EPSILN: (8 DT C4')-(8 DT C3')-(8 DT O3')-(9 DC P) 165.0 225.0 &rst iat = 266, 285, 290, 291, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 9 DC EPSILN: (9 DC C4')-(9 DC C3')-(9 DC O3')-(10 DA3 P) 165.0 225.0 &rst iat = 298, 315, 320, 321, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 12 DG EPSILN: (12 DG C4')-(12 DG C3')-(12 DG O3')-(13 DA P) 165.0 225.0 &rst iat = 391, 411, 416, 417, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 13 DA EPSILN: (13 DA C4')-(13 DA C3')-(13 DA O3')-(14 DA P) 165.0 225.0 &rst iat = 424, 443, 448, 449, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 14 DA EPSILN: (14 DA C4')-(14 DA C3')-(14 DA O3')-(15 DG P) 165.0 225.0 &rst iat = 456, 475, 480, 481, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 15 DG EPSILN: (15 DG C4')-(15 DG C3')-(15 DG O3')-(16 DC P) 165.0 225.0 &rst iat = 488, 508, 513, 514, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 17 DT EPSILN: (17 DT C4')-(17 DT C3')-(17 DT O3')-(18 DT P) 165.0 225.0 &rst iat = 551, 570, 575, 576, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 18 DT EPSILN: (18 DT C4')-(18 DT C3')-(18 DT O3')-(19 DA P) 165.0 225.0 &rst iat = 583, 602, 607, 608, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 19 DA EPSILN: (19 DA C4')-(19 DA C3')-(19 DA O3')-(20 DG3 P) 165.0 225.0 &rst iat = 615, 634, 639, 640, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 2 DT ZETA: (2 DT C3')-(2 DT O3')-(3 DA P)-(3 DA O5') -135.0 -75.0 &rst iat = 55, 60, 61, 64, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 3 DA ZETA: (3 DA C3')-(3 DA O3')-(4 DA P)-(4 DA O5') -135.0 -75.0 &rst iat = 87, 92, 93, 96, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 4 DA ZETA: (4 DA C3')-(4 DA O3')-(5 FAG P)-(5 FAG O5') -135.0 -75.0 &rst iat = 119, 124, 125, 128, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 6 DC ZETA: (6 DC C3')-(6 DC O3')-(7 DT P)-(7 DT O5') -135.0 -75.0 &rst iat = 221, 226, 227, 230, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 7 DT ZETA: (7 DT C3')-(7 DT O3')-(8 DT P)-(8 DT O5') -135.0 -75.0 &rst iat = 253, 258, 259, 262, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 8 DT ZETA: (8 DT C3')-(8 DT O3')-(9 DC P)-(9 DC O5') -135.0 -75.0 &rst iat = 285, 290, 291, 294, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 9 DC ZETA: (9 DC C3')-(9 DC O3')-(10 DA3 P)-(10 DA3 O5') -135.0 -75.0 &rst iat = 315, 320, 321, 324, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 12 DG ZETA: (12 DG C3')-(12 DG O3')-(13 DA P)-(13 DA O5') -135.0 -75.0 &rst iat = 411, 416, 417, 420, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 13 DA ZETA: (13 DA C3')-(13 DA O3')-(14 DA P)-(14 DA O5') -135.0 -75.0 &rst iat = 443, 448, 449, 452, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 14 DA ZETA: (14 DA C3')-(14 DA O3')-(15 DG P)-(15 DG O5') -135.0 -75.0 &rst iat = 475, 480, 481, 484, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 15 DG ZETA: (15 DG C3')-(15 DG O3')-(16 DC P)-(16 DC O5') -135.0 -75.0 &rst iat = 508, 513, 514, 517, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 17 DT ZETA: (17 DT C3')-(17 DT O3')-(18 DT P)-(18 DT O5') -135.0 -75.0 &rst iat = 570, 575, 576, 579, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 18 DT ZETA: (18 DT C3')-(18 DT O3')-(19 DA P)-(19 DA O5') -135.0 -75.0 &rst iat = 602, 607, 608, 611, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 19 DA ZETA: (19 DA C3')-(19 DA O3')-(20 DG3 P)-(20 DG3 O5') -135.0 -75.0 &rst iat = 634, 639, 640, 643, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 673 atoms read from pdb file AGC_amber.pdb. # 2 DT NU0: (2 DT C4')-(2 DT O4')-(2 DT C1')-(2 DT C2') -52.1 -22.1 &rst iat = 36, 38, 39, 57, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, rk2 = 2.0, rk3 = 2.0, &end # 2 DT NU1: (2 DT O4')-(2 DT C1')-(2 DT C2')-(2 DT C3') 15.0 45.0 &rst iat = 38, 39, 57, 55, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 2 DT NU2: (2 DT C1')-(2 DT C2')-(2 DT C3')-(2 DT C4') -27.4 2.6 &rst iat = 39, 57, 55, 36, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 2 DT NU3: (2 DT C2')-(2 DT C3')-(2 DT C4')-(2 DT O4') -25.0 5.0 &rst iat = 57, 55, 36, 38, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 2 DT NU4: (2 DT C3')-(2 DT C4')-(2 DT O4')-(2 DT C1') 13.5 43.5 &rst iat = 55, 36, 38, 39, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 3 DA NU0: (3 DA C4')-(3 DA O4')-(3 DA C1')-(3 DA C2') -43.9 -13.9 &rst iat = 68, 70, 71, 89, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 3 DA NU1: (3 DA O4')-(3 DA C1')-(3 DA C2')-(3 DA C3') 22.2 52.2 &rst iat = 70, 71, 89, 87, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 3 DA NU2: (3 DA C1')-(3 DA C2')-(3 DA C3')-(3 DA C4') -44.6 -14.6 &rst iat = 71, 89, 87, 68, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 3 DA NU3: (3 DA C2')-(3 DA C3')-(3 DA C4')-(3 DA O4') -3.2 26.8 &rst iat = 89, 87, 68, 70, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 3 DA NU4: (3 DA C3')-(3 DA C4')-(3 DA O4')-(3 DA C1') -4.4 25.6 &rst iat = 87, 68, 70, 71, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 4 DA NU0: (4 DA C4')-(4 DA O4')-(4 DA C1')-(4 DA C2') -43.9 -13.9 &rst iat = 100, 102, 103, 121, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 4 DA NU1: (4 DA O4')-(4 DA C1')-(4 DA C2')-(4 DA C3') 22.2 52.2 &rst iat = 102, 103, 121, 119, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 4 DA NU2: (4 DA C1')-(4 DA C2')-(4 DA C3')-(4 DA C4') -44.6 -14.6 &rst iat = 103, 121, 119, 100, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 4 DA NU3: (4 DA C2')-(4 DA C3')-(4 DA C4')-(4 DA O4') -3.2 26.8 &rst iat = 121, 119, 100, 102, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 4 DA NU4: (4 DA C3')-(4 DA C4')-(4 DA O4')-(4 DA C1') -4.4 25.6 &rst iat = 119, 100, 102, 103, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 6 DC NU0: (6 DC C4')-(6 DC O4')-(6 DC C1')-(6 DC C2') -44.7 -14.7 &rst iat = 204, 206, 207, 223, r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7, &end # 6 DC NU1: (6 DC O4')-(6 DC C1')-(6 DC C2')-(6 DC C3') 18.1 48.1 &rst iat = 206, 207, 223, 221, r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1, &end # 6 DC NU2: (6 DC C1')-(6 DC C2')-(6 DC C3')-(6 DC C4') -37.2 -6.7 &rst iat = 207, 223, 221, 204, r1 = -38.2, r2 = -37.2, r3 = -6.7, r4 = -5.7, &end # 6 DC NU3: (6 DC C2')-(6 DC C3')-(6 DC C4')-(6 DC O4') -16.9 24.2 &rst iat = 223, 221, 204, 206, r1 = -17.9, r2 = -16.9, r3 = 24.2, r4 = 25.2, &end # 6 DC NU4: (6 DC C3')-(6 DC C4')-(6 DC O4')-(6 DC C1') -1.9 34.0 &rst iat = 221, 204, 206, 207, r1 = -2.9, r2 = -1.9, r3 = 34.0, r4 = 35.0, &end # 7 DT NU0: (7 DT C4')-(7 DT O4')-(7 DT C1')-(7 DT C2') -52.1 -22.1 &rst iat = 234, 236, 237, 255, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 7 DT NU1: (7 DT O4')-(7 DT C1')-(7 DT C2')-(7 DT C3') 15.0 45.0 &rst iat = 236, 237, 255, 253, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 7 DT NU2: (7 DT C1')-(7 DT C2')-(7 DT C3')-(7 DT C4') -27.4 2.6 &rst iat = 237, 255, 253, 234, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 7 DT NU3: (7 DT C2')-(7 DT C3')-(7 DT C4')-(7 DT O4') -25.0 5.0 &rst iat = 255, 253, 234, 236, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 7 DT NU4: (7 DT C3')-(7 DT C4')-(7 DT O4')-(7 DT C1') 13.5 43.5 &rst iat = 253, 234, 236, 237, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 8 DT NU0: (8 DT C4')-(8 DT O4')-(8 DT C1')-(8 DT C2') -52.1 -22.1 &rst iat = 266, 268, 269, 287, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 8 DT NU1: (8 DT O4')-(8 DT C1')-(8 DT C2')-(8 DT C3') 15.0 45.0 &rst iat = 268, 269, 287, 285, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 8 DT NU2: (8 DT C1')-(8 DT C2')-(8 DT C3')-(8 DT C4') -27.4 2.6 &rst iat = 269, 287, 285, 266, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 8 DT NU3: (8 DT C2')-(8 DT C3')-(8 DT C4')-(8 DT O4') -25.0 5.0 &rst iat = 287, 285, 266, 268, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 8 DT NU4: (8 DT C3')-(8 DT C4')-(8 DT O4')-(8 DT C1') 13.5 43.5 &rst iat = 285, 266, 268, 269, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 9 DC NU0: (9 DC C4')-(9 DC O4')-(9 DC C1')-(9 DC C2') -44.7 -14.7 &rst iat = 298, 300, 301, 317, r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7, &end # 9 DC NU1: (9 DC O4')-(9 DC C1')-(9 DC C2')-(9 DC C3') 18.1 48.1 &rst iat = 300, 301, 317, 315, r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1, &end # 9 DC NU2: (9 DC C1')-(9 DC C2')-(9 DC C3')-(9 DC C4') -37.2 -6.7 &rst iat = 301, 317, 315, 298, r1 = -38.2, r2 = -37.2, r3 = -6.7, r4 = -5.7, &end # 9 DC NU3: (9 DC C2')-(9 DC C3')-(9 DC C4')-(9 DC O4') -16.9 24.2 &rst iat = 317, 315, 298, 300, r1 = -17.9, r2 = -16.9, r3 = 24.2, r4 = 25.2, &end # 9 DC NU4: (9 DC C3')-(9 DC C4')-(9 DC O4')-(9 DC C1') -1.9 34.0 &rst iat = 315, 298, 300, 301, r1 = -2.9, r2 = -1.9, r3 = 34.0, r4 = 35.0, &end # 12 DG NU0: (12 DG C4')-(12 DG O4')-(12 DG C1')-(12 DG C2') -44.7 -14.7 &rst iat = 391, 393, 394, 413, r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7, &end # 12 DG NU1: (12 DG O4')-(12 DG C1')-(12 DG C2')-(12 DG C3') 18.1 48.1 &rst iat = 393, 394, 413, 411, r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1, &end # 12 DG NU2: (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') -37.2 -6.7 &rst iat = 394, 413, 411, 391, r1 = -38.2, r2 = -37.2, r3 = -6.7, r4 = -5.7, &end # 12 DG NU3: (12 DG C2')-(12 DG C3')-(12 DG C4')-(12 DG O4') -16.9 24.2 &rst iat = 413, 411, 391, 393, r1 = -17.9, r2 = -16.9, r3 = 24.2, r4 = 25.2, &end # 12 DG NU4: (12 DG C3')-(12 DG C4')-(12 DG O4')-(12 DG C1') -1.9 34.0 &rst iat = 411, 391, 393, 394, r1 = -2.9, r2 = -1.9, r3 = 34.0, r4 = 35.0, &end # 13 DA NU0: (13 DA C4')-(13 DA O4')-(13 DA C1')-(13 DA C2') -43.9 -13.9 &rst iat = 424, 426, 427, 445, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 13 DA NU1: (13 DA O4')-(13 DA C1')-(13 DA C2')-(13 DA C3') 22.2 52.2 &rst iat = 426, 427, 445, 443, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 13 DA NU2: (13 DA C1')-(13 DA C2')-(13 DA C3')-(13 DA C4') -44.6 -14.6 &rst iat = 427, 445, 443, 424, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 13 DA NU3: (13 DA C2')-(13 DA C3')-(13 DA C4')-(13 DA O4') -3.2 26.8 &rst iat = 445, 443, 424, 426, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 13 DA NU4: (13 DA C3')-(13 DA C4')-(13 DA O4')-(13 DA C1') -4.4 25.6 &rst iat = 443, 424, 426, 427, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 14 DA NU0: (14 DA C4')-(14 DA O4')-(14 DA C1')-(14 DA C2') -43.9 -13.9 &rst iat = 456, 458, 459, 477, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 14 DA NU1: (14 DA O4')-(14 DA C1')-(14 DA C2')-(14 DA C3') 22.2 52.2 &rst iat = 458, 459, 477, 475, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 14 DA NU2: (14 DA C1')-(14 DA C2')-(14 DA C3')-(14 DA C4') -44.6 -14.6 &rst iat = 459, 477, 475, 456, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 14 DA NU3: (14 DA C2')-(14 DA C3')-(14 DA C4')-(14 DA O4') -3.2 26.8 &rst iat = 477, 475, 456, 458, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 14 DA NU4: (14 DA C3')-(14 DA C4')-(14 DA O4')-(14 DA C1') -4.4 25.6 &rst iat = 475, 456, 458, 459, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 15 DG NU0: (15 DG C4')-(15 DG O4')-(15 DG C1')-(15 DG C2') -44.7 -14.7 &rst iat = 488, 490, 491, 510, r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7, &end # 15 DG NU1: (15 DG O4')-(15 DG C1')-(15 DG C2')-(15 DG C3') 18.1 48.1 &rst iat = 490, 491, 510, 508, r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1, &end # 15 DG NU2: (15 DG C1')-(15 DG C2')-(15 DG C3')-(15 DG C4') -37.2 -6.7 &rst iat = 491, 510, 508, 488, r1 = -38.2, r2 = -37.2, r3 = -6.7, r4 = -5.7, &end # 15 DG NU3: (15 DG C2')-(15 DG C3')-(15 DG C4')-(15 DG O4') -16.9 24.2 &rst iat = 510, 508, 488, 490, r1 = -17.9, r2 = -16.9, r3 = 24.2, r4 = 25.2, &end # 15 DG NU4: (15 DG C3')-(15 DG C4')-(15 DG O4')-(15 DG C1') -1.9 34.0 &rst iat = 508, 488, 490, 491, r1 = -2.9, r2 = -1.9, r3 = 34.0, r4 = 35.0, &end # 17 DT NU0: (17 DT C4')-(17 DT O4')-(17 DT C1')-(17 DT C2') -52.1 -22.1 &rst iat = 551, 553, 554, 572, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 17 DT NU1: (17 DT O4')-(17 DT C1')-(17 DT C2')-(17 DT C3') 15.0 45.0 &rst iat = 553, 554, 572, 570, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 17 DT NU2: (17 DT C1')-(17 DT C2')-(17 DT C3')-(17 DT C4') -27.4 2.6 &rst iat = 554, 572, 570, 551, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 17 DT NU3: (17 DT C2')-(17 DT C3')-(17 DT C4')-(17 DT O4') -25.0 5.0 &rst iat = 572, 570, 551, 553, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 17 DT NU4: (17 DT C3')-(17 DT C4')-(17 DT O4')-(17 DT C1') 13.5 43.5 &rst iat = 570, 551, 553, 554, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 18 DT NU0: (18 DT C4')-(18 DT O4')-(18 DT C1')-(18 DT C2') -52.1 -22.1 &rst iat = 583, 585, 586, 604, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 18 DT NU1: (18 DT O4')-(18 DT C1')-(18 DT C2')-(18 DT C3') 15.0 45.0 &rst iat = 585, 586, 604, 602, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 18 DT NU2: (18 DT C1')-(18 DT C2')-(18 DT C3')-(18 DT C4') -27.4 2.6 &rst iat = 586, 604, 602, 583, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 18 DT NU3: (18 DT C2')-(18 DT C3')-(18 DT C4')-(18 DT O4') -25.0 5.0 &rst iat = 604, 602, 583, 585, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 18 DT NU4: (18 DT C3')-(18 DT C4')-(18 DT O4')-(18 DT C1') 13.5 43.5 &rst iat = 602, 583, 585, 586, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 19 DA NU0: (19 DA C4')-(19 DA O4')-(19 DA C1')-(19 DA C2') -43.9 -13.9 &rst iat = 615, 617, 618, 636, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 19 DA NU1: (19 DA O4')-(19 DA C1')-(19 DA C2')-(19 DA C3') 22.2 52.2 &rst iat = 617, 618, 636, 634, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 19 DA NU2: (19 DA C1')-(19 DA C2')-(19 DA C3')-(19 DA C4') -44.6 -14.6 &rst iat = 618, 636, 634, 615, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 19 DA NU3: (19 DA C2')-(19 DA C3')-(19 DA C4')-(19 DA O4') -3.2 26.8 &rst iat = 636, 634, 615, 617, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 19 DA NU4: (19 DA C3')-(19 DA C4')-(19 DA O4')-(19 DA C1') -4.4 25.6 &rst iat = 634, 615, 617, 618, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end
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