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 |
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624511 |
6asf   |
30335 | cing | 1-original | 1 | AMBER | dihedral angle |
# Restraints file 1: AAGATA_restraintlist.rst # 570 atoms read from pdb file nuc37.pdb. # 1 DC GAMMA: (1 DC O5')-(1 DC C5')-(1 DC C4')-(1 DC C3') -20.0 140.0 &rst iat = 2, 3, 6, 23, r1 = -21.0, r2 = -20.0, r3 = 140.0, r4 = 141.0, rk2 = 50.0, rk3 = 50.0, &end # 2 DC GAMMA: (2 DC O5')-(2 DC C5')-(2 DC C4')-(2 DC C3') 0.0 120.0 &rst iat = 32, 33, 36, 53, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 3 DA GAMMA: (3 DA O5')-(3 DA C5')-(3 DA C4')-(3 DA C3') 0.0 120.0 &rst iat = 62, 63, 66, 85, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 4 DA GAMMA: (4 DA O5')-(4 DA C5')-(4 DA C4')-(4 DA C3') 0.0 120.0 &rst iat = 94, 95, 98, 117, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 5 DG GAMMA: (5 DG O5')-(5 DG C5')-(5 DG C4')-(5 DG C3') 0.0 120.0 &rst iat = 126, 127, 130, 150, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 6 DA GAMMA: (6 DA O5')-(6 DA C5')-(6 DA C4')-(6 DA C3') 0.0 120.0 &rst iat = 159, 160, 163, 182, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 7 DT GAMMA: (7 DT O5')-(7 DT C5')-(7 DT C4')-(7 DT C3') 0.0 120.0 &rst iat = 191, 192, 195, 214, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 8 DA GAMMA: (8 DA O5')-(8 DA C5')-(8 DA C4')-(8 DA C3') 0.0 120.0 &rst iat = 223, 224, 227, 246, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 9 DG GAMMA: (9 DG O5')-(9 DG C5')-(9 DG C4')-(9 DG C3') 0.0 120.0 &rst iat = 255, 256, 259, 279, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 1 DC CHI: (1 DC O4')-(1 DC C1')-(1 DC N1)-(1 DC C2) 180.0 340.0 &rst iat = 8, 9, 11, 21, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 2 DC CHI: (2 DC O4')-(2 DC C1')-(2 DC N1)-(2 DC C2) 180.0 340.0 &rst iat = 38, 39, 41, 51, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 3 DA CHI: (3 DA O4')-(3 DA C1')-(3 DA N9)-(3 DA C4) 180.0 340.0 &rst iat = 68, 69, 71, 84, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 4 DA CHI: (4 DA O4')-(4 DA C1')-(4 DA N9)-(4 DA C4) 180.0 340.0 &rst iat = 100, 101, 103, 116, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 5 DG CHI: (5 DG O4')-(5 DG C1')-(5 DG N9)-(5 DG C4) 180.0 340.0 &rst iat = 132, 133, 135, 149, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 6 DA CHI: (6 DA O4')-(6 DA C1')-(6 DA N9)-(6 DA C4) 180.0 340.0 &rst iat = 165, 166, 168, 181, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 7 DT CHI: (7 DT O4')-(7 DT C1')-(7 DT N1)-(7 DT C2) 180.0 340.0 &rst iat = 197, 198, 200, 212, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 8 DA CHI: (8 DA O4')-(8 DA C1')-(8 DA N9)-(8 DA C4) 180.0 340.0 &rst iat = 229, 230, 232, 245, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 9 DG CHI: (9 DG O4')-(9 DG C1')-(9 DG N9)-(9 DG C4) 180.0 340.0 &rst iat = 261, 262, 264, 278, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 1 DC EPSILN: (1 DC C4')-(1 DC C3')-(1 DC O3')-(2 DC P) 164.0 204.0 &rst iat = 6, 23, 28, 29, r1 = 163.0, r2 = 164.0, r3 = 204.0, r4 = 205.0, &end # 2 DC EPSILN: (2 DC C4')-(2 DC C3')-(2 DC O3')-(3 DA P) 164.0 204.0 &rst iat = 36, 53, 58, 59, r1 = 163.0, r2 = 164.0, r3 = 204.0, r4 = 205.0, &end # 3 DA EPSILN: (3 DA C4')-(3 DA C3')-(3 DA O3')-(4 DA P) 174.0 194.0 &rst iat = 66, 85, 90, 91, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 4 DA EPSILN: (4 DA C4')-(4 DA C3')-(4 DA O3')-(5 DG P) 174.0 194.0 &rst iat = 98, 117, 122, 123, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 5 DG EPSILN: (5 DG C4')-(5 DG C3')-(5 DG O3')-(6 DA P) 174.0 194.0 &rst iat = 130, 150, 155, 156, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 6 DA EPSILN: (6 DA C4')-(6 DA C3')-(6 DA O3')-(7 DT P) 174.0 194.0 &rst iat = 163, 182, 187, 188, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 7 DT EPSILN: (7 DT C4')-(7 DT C3')-(7 DT O3')-(8 DA P) 174.0 194.0 &rst iat = 195, 214, 219, 220, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 8 DA EPSILN: (8 DA C4')-(8 DA C3')-(8 DA O3')-(9 DG P) 174.0 194.0 &rst iat = 227, 246, 251, 252, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 9 DG EPSILN: (9 DG C4')-(9 DG C3')-(9 DG O3')-(11 DT P) 164.0 204.0 &rst iat = 259, 279, 284, 314, r1 = 163.0, r2 = 164.0, r3 = 204.0, r4 = 205.0, &end # 1 DC ZETA: (1 DC C3')-(1 DC O3')-(2 DC P)-(2 DC O5') 240.0 280.0 &rst iat = 23, 28, 29, 32, r1 = 239.0, r2 = 240.0, r3 = 280.0, r4 = 281.0, &end # 2 DC ZETA: (2 DC C3')-(2 DC O3')-(3 DA P)-(3 DA O5') 240.0 280.0 &rst iat = 53, 58, 59, 62, r1 = 239.0, r2 = 240.0, r3 = 280.0, r4 = 281.0, &end # 3 DA ZETA: (3 DA C3')-(3 DA O3')-(4 DA P)-(4 DA O5') 250.0 270.0 &rst iat = 85, 90, 91, 94, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 4 DA ZETA: (4 DA C3')-(4 DA O3')-(5 DG P)-(5 DG O5') 250.0 270.0 &rst iat = 117, 122, 123, 126, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 5 DG ZETA: (5 DG C3')-(5 DG O3')-(6 DA P)-(6 DA O5') 250.0 270.0 &rst iat = 150, 155, 156, 159, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 6 DA ZETA: (6 DA C3')-(6 DA O3')-(7 DT P)-(7 DT O5') 250.0 270.0 &rst iat = 182, 187, 188, 191, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 7 DT ZETA: (7 DT C3')-(7 DT O3')-(8 DA P)-(8 DA O5') 250.0 270.0 &rst iat = 214, 219, 220, 223, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 8 DA ZETA: (8 DA C3')-(8 DA O3')-(9 DG P)-(9 DG O5') 250.0 270.0 &rst iat = 246, 251, 252, 255, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 9 DG ZETA: (9 DG C3')-(9 DG O3')-(11 DT P)-(10 DC O5') 240.0 280.0 &rst iat = 279, 284, 314, 287, r1 = 239.0, r2 = 240.0, r3 = 280.0, r4 = 281.0, &end # 1 DC BETA: (2 DC P)-(1 DC O5')-(1 DC C5')-(1 DC C4') 90.0 240.0 &rst iat = 29, 2, 3, 6, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 2 DC BETA: (2 DC P)-(2 DC O5')-(2 DC C5')-(2 DC C4') 90.0 240.0 &rst iat = 29, 32, 33, 36, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 3 DA BETA: (3 DA P)-(3 DA O5')-(3 DA C5')-(3 DA C4') 90.0 240.0 &rst iat = 59, 62, 63, 66, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 4 DA BETA: (4 DA P)-(4 DA O5')-(4 DA C5')-(4 DA C4') 90.0 240.0 &rst iat = 91, 94, 95, 98, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 5 DG BETA: (5 DG P)-(5 DG O5')-(5 DG C5')-(5 DG C4') 90.0 240.0 &rst iat = 123, 126, 127, 130, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 6 DA BETA: (6 DA P)-(6 DA O5')-(6 DA C5')-(6 DA C4') 90.0 240.0 &rst iat = 156, 159, 160, 163, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 7 DT BETA: (7 DT P)-(7 DT O5')-(7 DT C5')-(7 DT C4') 90.0 240.0 &rst iat = 188, 191, 192, 195, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 8 DA BETA: (8 DA P)-(8 DA O5')-(8 DA C5')-(8 DA C4') 90.0 240.0 &rst iat = 220, 223, 224, 227, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 9 DG BETA: (9 DG P)-(9 DG O5')-(9 DG C5')-(9 DG C4') 90.0 240.0 &rst iat = 252, 255, 256, 259, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 10 DC GAMMA: (10 DC O5')-(10 DC C5')-(10 DC C4')-(10 DC C3') -20.0 140.0 &rst iat = 287, 288, 291, 308, r1 = -21.0, r2 = -20.0, r3 = 140.0, r4 = 141.0, &end # 11 DT GAMMA: (11 DT O5')-(11 DT C5')-(11 DT C4')-(11 DT C3') 0.0 120.0 &rst iat = 317, 318, 321, 340, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 12 DA GAMMA: (12 DA O5')-(12 DA C5')-(12 DA C4')-(12 DA C3') 0.0 120.0 &rst iat = 349, 350, 353, 372, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 13 DT GAMMA: (13 DT O5')-(13 DT C5')-(13 DT C4')-(13 DT C3') 0.0 120.0 &rst iat = 381, 382, 385, 404, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 14 DC GAMMA: (14 DC O5')-(14 DC C5')-(14 DC C4')-(14 DC C3') 0.0 120.0 &rst iat = 413, 414, 417, 434, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 15 DT GAMMA: (15 DT O5')-(15 DT C5')-(15 DT C4')-(15 DT C3') 0.0 120.0 &rst iat = 443, 444, 447, 466, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 16 DT GAMMA: (16 DT O5')-(16 DT C5')-(16 DT C4')-(16 DT C3') 0.0 120.0 &rst iat = 475, 476, 479, 498, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 17 DG GAMMA: (17 DG O5')-(17 DG C5')-(17 DG C4')-(17 DG C3') 0.0 120.0 &rst iat = 507, 508, 511, 531, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 18 DG GAMMA: (18 DG O5')-(18 DG C5')-(18 DG C4')-(18 DG C3') 0.0 120.0 &rst iat = 540, 541, 544, 564, r1 = -1.0, r2 = 0.0, r3 = 120.0, r4 = 121.0, &end # 10 DC CHI: (10 DC O4')-(10 DC C1')-(10 DC N1)-(10 DC C2) 180.0 340.0 &rst iat = 293, 294, 296, 306, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 11 DT CHI: (11 DT O4')-(11 DT C1')-(11 DT N1)-(11 DT C2) 180.0 340.0 &rst iat = 323, 324, 326, 338, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 12 DA CHI: (12 DA O4')-(12 DA C1')-(12 DA N9)-(12 DA C4) 180.0 340.0 &rst iat = 355, 356, 358, 371, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 13 DT CHI: (13 DT O4')-(13 DT C1')-(13 DT N1)-(13 DT C2) 180.0 340.0 &rst iat = 387, 388, 390, 402, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 14 DC CHI: (14 DC O4')-(14 DC C1')-(14 DC N1)-(14 DC C2) 180.0 340.0 &rst iat = 419, 420, 422, 432, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 15 DT CHI: (15 DT O4')-(15 DT C1')-(15 DT N1)-(15 DT C2) 180.0 340.0 &rst iat = 449, 450, 452, 464, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 16 DT CHI: (16 DT O4')-(16 DT C1')-(16 DT N1)-(16 DT C2) 180.0 340.0 &rst iat = 481, 482, 484, 496, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 17 DG CHI: (17 DG O4')-(17 DG C1')-(17 DG N9)-(17 DG C4) 180.0 340.0 &rst iat = 513, 514, 516, 530, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 18 DG CHI: (18 DG O4')-(18 DG C1')-(18 DG N9)-(18 DG C4) 180.0 340.0 &rst iat = 546, 547, 549, 563, r1 = 179.0, r2 = 180.0, r3 = 340.0, r4 = 341.0, &end # 10 DC EPSILN: (10 DC C4')-(10 DC C3')-(10 DC O3')-(11 DT P) 164.0 204.0 &rst iat = 291, 308, 313, 314, r1 = 163.0, r2 = 164.0, r3 = 204.0, r4 = 205.0, &end # 11 DT EPSILN: (11 DT C4')-(11 DT C3')-(11 DT O3')-(12 DA P) 174.0 194.0 &rst iat = 321, 340, 345, 346, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 12 DA EPSILN: (12 DA C4')-(12 DA C3')-(12 DA O3')-(13 DT P) 174.0 194.0 &rst iat = 353, 372, 377, 378, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 13 DT EPSILN: (13 DT C4')-(13 DT C3')-(13 DT O3')-(14 DC P) 174.0 194.0 &rst iat = 385, 404, 409, 410, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 14 DC EPSILN: (14 DC C4')-(14 DC C3')-(14 DC O3')-(15 DT P) 174.0 194.0 &rst iat = 417, 434, 439, 440, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 15 DT EPSILN: (15 DT C4')-(15 DT C3')-(15 DT O3')-(16 DT P) 174.0 194.0 &rst iat = 447, 466, 471, 472, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 16 DT EPSILN: (16 DT C4')-(16 DT C3')-(16 DT O3')-(17 DG P) 174.0 194.0 &rst iat = 479, 498, 503, 504, r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0, &end # 17 DG EPSILN: (17 DG C4')-(17 DG C3')-(17 DG O3')-(18 DG P) 164.0 204.0 &rst iat = 511, 531, 536, 537, r1 = 163.0, r2 = 164.0, r3 = 204.0, r4 = 205.0, &end # 10 DC ZETA: (10 DC C3')-(10 DC O3')-(11 DT P)-(11 DT O5') 240.0 280.0 &rst iat = 308, 313, 314, 317, r1 = 239.0, r2 = 240.0, r3 = 280.0, r4 = 281.0, &end # 11 DT ZETA: (11 DT C3')-(11 DT O3')-(12 DA P)-(12 DA O5') 250.0 270.0 &rst iat = 340, 345, 346, 349, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 12 DA ZETA: (12 DA C3')-(12 DA O3')-(13 DT P)-(13 DT O5') 250.0 270.0 &rst iat = 372, 377, 378, 381, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 13 DT ZETA: (13 DT C3')-(13 DT O3')-(14 DC P)-(14 DC O5') 250.0 270.0 &rst iat = 404, 409, 410, 413, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 14 DC ZETA: (14 DC C3')-(14 DC O3')-(15 DT P)-(15 DT O5') 250.0 270.0 &rst iat = 434, 439, 440, 443, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 15 DT ZETA: (15 DT C3')-(15 DT O3')-(16 DT P)-(16 DT O5') 250.0 270.0 &rst iat = 466, 471, 472, 475, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 16 DT ZETA: (16 DT C3')-(16 DT O3')-(17 DG P)-(17 DG O5') 250.0 270.0 &rst iat = 498, 503, 504, 507, r1 = 249.0, r2 = 250.0, r3 = 270.0, r4 = 271.0, &end # 17 DG ZETA: (17 DG C3')-(17 DG O3')-(18 DG P)-(18 DG O5') 240.0 280.0 &rst iat = 531, 536, 537, 540, r1 = 239.0, r2 = 240.0, r3 = 280.0, r4 = 281.0, &end # 10 DC BETA: (11 DT P)-(10 DC O5')-(10 DC C5')-(10 DC C4') 90.0 240.0 &rst iat = 314, 287, 288, 291, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 11 DT BETA: (11 DT P)-(11 DT O5')-(11 DT C5')-(11 DT C4') 90.0 240.0 &rst iat = 314, 317, 318, 321, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 12 DA BETA: (12 DA P)-(12 DA O5')-(12 DA C5')-(12 DA C4') 90.0 240.0 &rst iat = 346, 349, 350, 353, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 13 DT BETA: (13 DT P)-(13 DT O5')-(13 DT C5')-(13 DT C4') 90.0 240.0 &rst iat = 378, 381, 382, 385, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 14 DC BETA: (14 DC P)-(14 DC O5')-(14 DC C5')-(14 DC C4') 90.0 240.0 &rst iat = 410, 413, 414, 417, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 15 DT BETA: (15 DT P)-(15 DT O5')-(15 DT C5')-(15 DT C4') 90.0 240.0 &rst iat = 440, 443, 444, 447, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 16 DT BETA: (16 DT P)-(16 DT O5')-(16 DT C5')-(16 DT C4') 90.0 240.0 &rst iat = 472, 475, 476, 479, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 17 DG BETA: (17 DG P)-(17 DG O5')-(17 DG C5')-(17 DG C4') 90.0 240.0 &rst iat = 504, 507, 508, 511, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 18 DG BETA: (18 DG P)-(18 DG O5')-(18 DG C5')-(18 DG C4') 90.0 240.0 &rst iat = 537, 540, 541, 544, r1 = 89.0, r2 = 90.0, r3 = 240.0, r4 = 241.0, &end # 570 atoms read from pdb file nuc37.pdb. # 1 DC NU0: (1 DC C4')-(1 DC O4')-(1 DC C1')-(1 DC C2') -33.3 -3.3 &rst iat = 6, 8, 9, 25, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, rk2 = 50.0, rk3 = 50.0, &end # 1 DC NU1: (1 DC O4')-(1 DC C1')-(1 DC C2')-(1 DC C3') 17.6 47.6 &rst iat = 8, 9, 25, 23, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 1 DC NU2: (1 DC C1')-(1 DC C2')-(1 DC C3')-(1 DC C4') -49.8 -19.8 &rst iat = 9, 25, 23, 6, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 1 DC NU3: (1 DC C2')-(1 DC C3')-(1 DC C4')-(1 DC O4') 8.3 38.3 &rst iat = 25, 23, 6, 8, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 1 DC NU4: (1 DC C3')-(1 DC C4')-(1 DC O4')-(1 DC C1') -18.1 11.9 &rst iat = 23, 6, 8, 9, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 2 DC NU0: (2 DC C4')-(2 DC O4')-(2 DC C1')-(2 DC C2') -33.3 -3.3 &rst iat = 36, 38, 39, 55, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 2 DC NU1: (2 DC O4')-(2 DC C1')-(2 DC C2')-(2 DC C3') 17.6 47.6 &rst iat = 38, 39, 55, 53, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 2 DC NU2: (2 DC C1')-(2 DC C2')-(2 DC C3')-(2 DC C4') -49.8 -19.8 &rst iat = 39, 55, 53, 36, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 2 DC NU3: (2 DC C2')-(2 DC C3')-(2 DC C4')-(2 DC O4') 8.3 38.3 &rst iat = 55, 53, 36, 38, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 2 DC NU4: (2 DC C3')-(2 DC C4')-(2 DC O4')-(2 DC C1') -18.1 11.9 &rst iat = 53, 36, 38, 39, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 3 DA NU0: (3 DA C4')-(3 DA O4')-(3 DA C1')-(3 DA C2') -33.3 -3.3 &rst iat = 66, 68, 69, 87, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 3 DA NU1: (3 DA O4')-(3 DA C1')-(3 DA C2')-(3 DA C3') 17.6 47.6 &rst iat = 68, 69, 87, 85, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 3 DA NU2: (3 DA C1')-(3 DA C2')-(3 DA C3')-(3 DA C4') -49.8 -19.8 &rst iat = 69, 87, 85, 66, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 3 DA NU3: (3 DA C2')-(3 DA C3')-(3 DA C4')-(3 DA O4') 8.3 38.3 &rst iat = 87, 85, 66, 68, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 3 DA NU4: (3 DA C3')-(3 DA C4')-(3 DA O4')-(3 DA C1') -18.1 11.9 &rst iat = 85, 66, 68, 69, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 4 DA NU0: (4 DA C4')-(4 DA O4')-(4 DA C1')-(4 DA C2') -33.3 -3.3 &rst iat = 98, 100, 101, 119, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 4 DA NU1: (4 DA O4')-(4 DA C1')-(4 DA C2')-(4 DA C3') 17.6 47.6 &rst iat = 100, 101, 119, 117, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 4 DA NU2: (4 DA C1')-(4 DA C2')-(4 DA C3')-(4 DA C4') -49.8 -19.8 &rst iat = 101, 119, 117, 98, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 4 DA NU3: (4 DA C2')-(4 DA C3')-(4 DA C4')-(4 DA O4') 8.3 38.3 &rst iat = 119, 117, 98, 100, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 4 DA NU4: (4 DA C3')-(4 DA C4')-(4 DA O4')-(4 DA C1') -18.1 11.9 &rst iat = 117, 98, 100, 101, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 5 DG NU0: (5 DG C4')-(5 DG O4')-(5 DG C1')-(5 DG C2') -33.3 -3.3 &rst iat = 130, 132, 133, 152, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 5 DG NU1: (5 DG O4')-(5 DG C1')-(5 DG C2')-(5 DG C3') 17.6 47.6 &rst iat = 132, 133, 152, 150, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 5 DG NU2: (5 DG C1')-(5 DG C2')-(5 DG C3')-(5 DG C4') -49.8 -19.8 &rst iat = 133, 152, 150, 130, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 5 DG NU3: (5 DG C2')-(5 DG C3')-(5 DG C4')-(5 DG O4') 8.3 38.3 &rst iat = 152, 150, 130, 132, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 5 DG NU4: (5 DG C3')-(5 DG C4')-(5 DG O4')-(5 DG C1') -18.1 11.9 &rst iat = 150, 130, 132, 133, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 6 DA NU0: (6 DA C4')-(6 DA O4')-(6 DA C1')-(6 DA C2') -33.3 -3.3 &rst iat = 163, 165, 166, 184, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 6 DA NU1: (6 DA O4')-(6 DA C1')-(6 DA C2')-(6 DA C3') 17.6 47.6 &rst iat = 165, 166, 184, 182, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 6 DA NU2: (6 DA C1')-(6 DA C2')-(6 DA C3')-(6 DA C4') -49.8 -19.8 &rst iat = 166, 184, 182, 163, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 6 DA NU3: (6 DA C2')-(6 DA C3')-(6 DA C4')-(6 DA O4') 8.3 38.3 &rst iat = 184, 182, 163, 165, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 6 DA NU4: (6 DA C3')-(6 DA C4')-(6 DA O4')-(6 DA C1') -18.1 11.9 &rst iat = 182, 163, 165, 166, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 7 DT NU0: (7 DT C4')-(7 DT O4')-(7 DT C1')-(7 DT C2') -33.3 -3.3 &rst iat = 195, 197, 198, 216, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 7 DT NU1: (7 DT O4')-(7 DT C1')-(7 DT C2')-(7 DT C3') 17.6 47.6 &rst iat = 197, 198, 216, 214, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 7 DT NU2: (7 DT C1')-(7 DT C2')-(7 DT C3')-(7 DT C4') -49.8 -19.8 &rst iat = 198, 216, 214, 195, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 7 DT NU3: (7 DT C2')-(7 DT C3')-(7 DT C4')-(7 DT O4') 8.3 38.3 &rst iat = 216, 214, 195, 197, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 7 DT NU4: (7 DT C3')-(7 DT C4')-(7 DT O4')-(7 DT C1') -18.1 11.9 &rst iat = 214, 195, 197, 198, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 8 DA NU0: (8 DA C4')-(8 DA O4')-(8 DA C1')-(8 DA C2') -33.3 -3.3 &rst iat = 227, 229, 230, 248, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 8 DA NU1: (8 DA O4')-(8 DA C1')-(8 DA C2')-(8 DA C3') 17.6 47.6 &rst iat = 229, 230, 248, 246, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 8 DA NU2: (8 DA C1')-(8 DA C2')-(8 DA C3')-(8 DA C4') -49.8 -19.8 &rst iat = 230, 248, 246, 227, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 8 DA NU3: (8 DA C2')-(8 DA C3')-(8 DA C4')-(8 DA O4') 8.3 38.3 &rst iat = 248, 246, 227, 229, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 8 DA NU4: (8 DA C3')-(8 DA C4')-(8 DA O4')-(8 DA C1') -18.1 11.9 &rst iat = 246, 227, 229, 230, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 9 DG NU0: (9 DG C4')-(9 DG O4')-(9 DG C1')-(9 DG C2') -33.3 -3.3 &rst iat = 259, 261, 262, 281, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 9 DG NU1: (9 DG O4')-(9 DG C1')-(9 DG C2')-(9 DG C3') 17.6 47.6 &rst iat = 261, 262, 281, 279, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 9 DG NU2: (9 DG C1')-(9 DG C2')-(9 DG C3')-(9 DG C4') -49.8 -19.8 &rst iat = 262, 281, 279, 259, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 9 DG NU3: (9 DG C2')-(9 DG C3')-(9 DG C4')-(9 DG O4') 8.3 38.3 &rst iat = 281, 279, 259, 261, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 9 DG NU4: (9 DG C3')-(9 DG C4')-(9 DG O4')-(9 DG C1') -18.1 11.9 &rst iat = 279, 259, 261, 262, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 10 DC NU0: (10 DC C4')-(10 DC O4')-(10 DC C1')-(10 DC C2') -33.3 -3.3 &rst iat = 291, 293, 294, 310, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 10 DC NU1: (10 DC O4')-(10 DC C1')-(10 DC C2')-(10 DC C3') 17.6 47.6 &rst iat = 293, 294, 310, 308, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 10 DC NU2: (10 DC C1')-(10 DC C2')-(10 DC C3')-(10 DC C4') -49.8 -19.8 &rst iat = 294, 310, 308, 291, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 10 DC NU3: (10 DC C2')-(10 DC C3')-(10 DC C4')-(10 DC O4') 8.3 38.3 &rst iat = 310, 308, 291, 293, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 10 DC NU4: (10 DC C3')-(10 DC C4')-(10 DC O4')-(10 DC C1') -18.1 11.9 &rst iat = 308, 291, 293, 294, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 11 DT NU0: (11 DT C4')-(11 DT O4')-(11 DT C1')-(11 DT C2') -33.3 -3.3 &rst iat = 321, 323, 324, 342, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 11 DT NU1: (11 DT O4')-(11 DT C1')-(11 DT C2')-(11 DT C3') 17.6 47.6 &rst iat = 323, 324, 342, 340, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 11 DT NU2: (11 DT C1')-(11 DT C2')-(11 DT C3')-(11 DT C4') -49.8 -19.8 &rst iat = 324, 342, 340, 321, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 11 DT NU3: (11 DT C2')-(11 DT C3')-(11 DT C4')-(11 DT O4') 8.3 38.3 &rst iat = 342, 340, 321, 323, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 11 DT NU4: (11 DT C3')-(11 DT C4')-(11 DT O4')-(11 DT C1') -18.1 11.9 &rst iat = 340, 321, 323, 324, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 12 DA NU0: (12 DA C4')-(12 DA O4')-(12 DA C1')-(12 DA C2') -33.3 -3.3 &rst iat = 353, 355, 356, 374, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 12 DA NU1: (12 DA O4')-(12 DA C1')-(12 DA C2')-(12 DA C3') 17.6 47.6 &rst iat = 355, 356, 374, 372, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 12 DA NU2: (12 DA C1')-(12 DA C2')-(12 DA C3')-(12 DA C4') -49.8 -19.8 &rst iat = 356, 374, 372, 353, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 12 DA NU3: (12 DA C2')-(12 DA C3')-(12 DA C4')-(12 DA O4') 8.3 38.3 &rst iat = 374, 372, 353, 355, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 12 DA NU4: (12 DA C3')-(12 DA C4')-(12 DA O4')-(12 DA C1') -18.1 11.9 &rst iat = 372, 353, 355, 356, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 13 DT NU0: (13 DT C4')-(13 DT O4')-(13 DT C1')-(13 DT C2') -33.3 -3.3 &rst iat = 385, 387, 388, 406, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 13 DT NU1: (13 DT O4')-(13 DT C1')-(13 DT C2')-(13 DT C3') 17.6 47.6 &rst iat = 387, 388, 406, 404, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 13 DT NU2: (13 DT C1')-(13 DT C2')-(13 DT C3')-(13 DT C4') -49.8 -19.8 &rst iat = 388, 406, 404, 385, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 13 DT NU3: (13 DT C2')-(13 DT C3')-(13 DT C4')-(13 DT O4') 8.3 38.3 &rst iat = 406, 404, 385, 387, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 13 DT NU4: (13 DT C3')-(13 DT C4')-(13 DT O4')-(13 DT C1') -18.1 11.9 &rst iat = 404, 385, 387, 388, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 14 DC NU0: (14 DC C4')-(14 DC O4')-(14 DC C1')-(14 DC C2') -33.3 -3.3 &rst iat = 417, 419, 420, 436, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 14 DC NU1: (14 DC O4')-(14 DC C1')-(14 DC C2')-(14 DC C3') 17.6 47.6 &rst iat = 419, 420, 436, 434, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 14 DC NU2: (14 DC C1')-(14 DC C2')-(14 DC C3')-(14 DC C4') -49.8 -19.8 &rst iat = 420, 436, 434, 417, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 14 DC NU3: (14 DC C2')-(14 DC C3')-(14 DC C4')-(14 DC O4') 8.3 38.3 &rst iat = 436, 434, 417, 419, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 14 DC NU4: (14 DC C3')-(14 DC C4')-(14 DC O4')-(14 DC C1') -18.1 11.9 &rst iat = 434, 417, 419, 420, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 15 DT NU0: (15 DT C4')-(15 DT O4')-(15 DT C1')-(15 DT C2') -33.3 -3.3 &rst iat = 447, 449, 450, 468, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 15 DT NU1: (15 DT O4')-(15 DT C1')-(15 DT C2')-(15 DT C3') 17.6 47.6 &rst iat = 449, 450, 468, 466, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 15 DT NU2: (15 DT C1')-(15 DT C2')-(15 DT C3')-(15 DT C4') -49.8 -19.8 &rst iat = 450, 468, 466, 447, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 15 DT NU3: (15 DT C2')-(15 DT C3')-(15 DT C4')-(15 DT O4') 8.3 38.3 &rst iat = 468, 466, 447, 449, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 15 DT NU4: (15 DT C3')-(15 DT C4')-(15 DT O4')-(15 DT C1') -18.1 11.9 &rst iat = 466, 447, 449, 450, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 16 DT NU0: (16 DT C4')-(16 DT O4')-(16 DT C1')-(16 DT C2') -33.3 -3.3 &rst iat = 479, 481, 482, 500, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 16 DT NU1: (16 DT O4')-(16 DT C1')-(16 DT C2')-(16 DT C3') 17.6 47.6 &rst iat = 481, 482, 500, 498, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 16 DT NU2: (16 DT C1')-(16 DT C2')-(16 DT C3')-(16 DT C4') -49.8 -19.8 &rst iat = 482, 500, 498, 479, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 16 DT NU3: (16 DT C2')-(16 DT C3')-(16 DT C4')-(16 DT O4') 8.3 38.3 &rst iat = 500, 498, 479, 481, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 16 DT NU4: (16 DT C3')-(16 DT C4')-(16 DT O4')-(16 DT C1') -18.1 11.9 &rst iat = 498, 479, 481, 482, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 17 DG NU0: (17 DG C4')-(17 DG O4')-(17 DG C1')-(17 DG C2') -33.3 -3.3 &rst iat = 511, 513, 514, 533, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 17 DG NU1: (17 DG O4')-(17 DG C1')-(17 DG C2')-(17 DG C3') 17.6 47.6 &rst iat = 513, 514, 533, 531, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 17 DG NU2: (17 DG C1')-(17 DG C2')-(17 DG C3')-(17 DG C4') -49.8 -19.8 &rst iat = 514, 533, 531, 511, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 17 DG NU3: (17 DG C2')-(17 DG C3')-(17 DG C4')-(17 DG O4') 8.3 38.3 &rst iat = 533, 531, 511, 513, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 17 DG NU4: (17 DG C3')-(17 DG C4')-(17 DG O4')-(17 DG C1') -18.1 11.9 &rst iat = 531, 511, 513, 514, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end # 18 DG NU0: (18 DG C4')-(18 DG O4')-(18 DG C1')-(18 DG C2') -33.3 -3.3 &rst iat = 544, 546, 547, 566, r1 = -34.3, r2 = -33.3, r3 = -3.3, r4 = -2.3, &end # 18 DG NU1: (18 DG O4')-(18 DG C1')-(18 DG C2')-(18 DG C3') 17.6 47.6 &rst iat = 546, 547, 566, 564, r1 = 16.6, r2 = 17.6, r3 = 47.6, r4 = 48.6, &end # 18 DG NU2: (18 DG C1')-(18 DG C2')-(18 DG C3')-(18 DG C4') -49.8 -19.8 &rst iat = 547, 566, 564, 544, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 18 DG NU3: (18 DG C2')-(18 DG C3')-(18 DG C4')-(18 DG O4') 8.3 38.3 &rst iat = 566, 564, 544, 546, r1 = 7.3, r2 = 8.3, r3 = 38.3, r4 = 39.3, &end # 18 DG NU4: (18 DG C3')-(18 DG C4')-(18 DG O4')-(18 DG C1') -18.1 11.9 &rst iat = 564, 544, 546, 547, r1 = -19.1, r2 = -18.1, r3 = 11.9, r4 = 12.9, &end #
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