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 |
|
|
615509 |
5mbr   |
34062 | cing | 1-original | 2 | AMBER | dihedral angle |
##glycosidic torsion angle # 779 atoms read from pdb file 1.pdb. # 1 DT CHI: (1 DT5 O4')-(1 DT5 C1')-(1 DT5 N1)-(1 DT5 C2) 170.0 310.0 &rst iat = 8, 9, 11, 23, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, rk2 = 200.0, rk3 = 200.0, &end # 2 DT CHI: (2 DT O4')-(2 DT C1')-(2 DT N1)-(2 DT C2) 25.0 95.0 &rst iat = 40, 41, 43, 55, r1 = 24.0, r2 = 25.0, r3 = 95.0, r4 = 96.0, &end # 3 2F CHI: (3 2F O4')-(3 2F C1')-(3 2F N9)-(3 2F C4) 200.0 280.0 &rst iat = 75, 76, 90, 91, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 4 DG CHI: (4 DG O4')-(4 DG C1')-(4 DG N9)-(4 DG C4) 200.0 280.0 &rst iat = 105, 106, 108, 122, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 5 DG CHI: (5 DG O4')-(5 DG C1')-(5 DG N9)-(5 DG C4) 200.0 280.0 &rst iat = 138, 139, 141, 155, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 6 DT CHI: (6 DT O4')-(6 DT C1')-(6 DT N1)-(6 DT C2) 170.0 310.0 &rst iat = 171, 172, 174, 186, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 7 DT CHI: (7 DT O4')-(7 DT C1')-(7 DT N1)-(7 DT C2) 25.0 95.0 &rst iat = 203, 204, 206, 218, r1 = 24.0, r2 = 25.0, r3 = 95.0, r4 = 96.0, &end # 8 DA CHI: (8 DA O4')-(8 DA C1')-(8 DA N9)-(8 DA C4) 170.0 310.0 &rst iat = 235, 236, 238, 251, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 9 2F CHI: (9 2F O4')-(9 2F C1')-(9 2F N9)-(9 2F C4) 200.0 280.0 &rst iat = 270, 271, 285, 286, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 10 DG CHI: (10 DG O4')-(10 DG C1')-(10 DG N9)-(10 DG C4) 200.0 280.0 &rst iat = 300, 301, 303, 317, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 11 DG CHI: (11 DG O4')-(11 DG C1')-(11 DG N9)-(11 DG C4) 200.0 280.0 &rst iat = 333, 334, 336, 350, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 12 DT CHI: (12 DT O4')-(12 DT C1')-(12 DT N1)-(12 DT C2) 170.0 310.0 &rst iat = 366, 367, 369, 381, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 13 DT CHI: (13 DT O4')-(13 DT C1')-(13 DT N1)-(13 DT C2) 170.0 310.0 &rst iat = 398, 399, 401, 413, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 14 DA CHI: (14 DA O4')-(14 DA C1')-(14 DA N9)-(14 DA C4) 170.0 310.0 &rst iat = 430, 431, 433, 446, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 15 DG CHI: (15 DG O4')-(15 DG C1')-(15 DG N9)-(15 DG C4) 25.0 95.0 &rst iat = 462, 463, 465, 479, r1 = 24.0, r2 = 25.0, r3 = 95.0, r4 = 96.0, &end # 16 DG CHI: (16 DG O4')-(16 DG C1')-(16 DG N9)-(16 DG C4) 25.0 95.0 &rst iat = 495, 496, 498, 512, r1 = 24.0, r2 = 25.0, r3 = 95.0, r4 = 96.0, &end # 17 DG CHI: (17 DG O4')-(17 DG C1')-(17 DG N9)-(17 DG C4) 25.0 95.0 &rst iat = 528, 529, 531, 545, r1 = 24.0, r2 = 25.0, r3 = 95.0, r4 = 96.0, &end # 18 DT CHI: (18 DT O4')-(18 DT C1')-(18 DT N1)-(18 DT C2) 25.0 95.0 &rst iat = 561, 562, 564, 576, r1 = 24.0, r2 = 25.0, r3 = 95.0, r4 = 96.0, &end # 19 DT CHI: (19 DT O4')-(19 DT C1')-(19 DT N1)-(19 DT C2) 170.0 310.0 &rst iat = 593, 594, 596, 608, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 20 DT CHI: (20 DA O4')-(20 DA C1')-(20 DA N1)-(20 DA C2) 170.0 310.0 &rst iat = 625, 626, 637, 638, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 21 2F CHI: (21 2F O4')-(21 2F C1')-(21 2F N9)-(21 2F C4) 170.0 310.0 &rst iat = 660, 661, 675, 676, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end # 22 DG CHI: (22 DG O4')-(22 DG C1')-(22 DG N9)-(22 DG C4) 200.0 280.0 &rst iat = 690, 691, 693, 707, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 23 DG CHI: (23 DG O4')-(23 DG C1')-(23 DG N9)-(23 DG C4) 200.0 280.0 &rst iat = 723, 724, 726, 740, r1 = 199.0, r2 = 200.0, r3 = 280.0, r4 = 281.0, &end # 24 DA CHI: (24 DA3 O4')-(24 DA3 C1')-(24 DA3 N9)-(24 DA3 C4) 170.0 310.0 &rst iat = 756, 757, 759, 772, r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0, &end #sugar pucker # 1 DT NU0: (1 DT5 C4')-(1 DT5 O4')-(1 DT5 C1')-(1 DT5 C2') -36.5 -6.5 &rst iat = 6, 8, 9, 27, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 1 DT 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, &end # 1 DT NU2: (1 DT5 C1')-(1 DT5 C2')-(1 DT5 C3')-(1 DT5 C4') -49.8 -19.8 &rst iat = 9, 27, 25, 6, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 1 DT NU3: (1 DT5 C2')-(1 DT5 C3')-(1 DT5 C4')-(1 DT5 O4') 6.5 36.5 &rst iat = 27, 25, 6, 8, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 1 DT NU4: (1 DT5 C3')-(1 DT5 C4')-(1 DT5 O4')-(1 DT5 C1') -15.0 15.0 &rst iat = 25, 6, 8, 9, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 3 2F NU0: (3 2F C4')-(3 2F O4')-(3 2F C1')-(3 2F C2') -36.5 -6.5 &rst iat = 70, 75, 76, 78, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 3 2F NU1: (3 2F O4')-(3 2F C1')-(3 2F C2')-(3 2F C3') 19.8 49.8 &rst iat = 75, 76, 78, 68, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 3 2F NU2: (3 2F C1')-(3 2F C2')-(3 2F C3')-(3 2F C4') -49.8 -19.8 &rst iat = 76, 78, 68, 70, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 3 2F NU3: (3 2F C2')-(3 2F C3')-(3 2F C4')-(3 2F O4') 6.5 36.5 &rst iat = 78, 68, 70, 75, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 3 2F NU4: (3 2F C3')-(3 2F C4')-(3 2F O4')-(3 2F C1') -15.0 15.0 &rst iat = 68, 70, 75, 76, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 4 DG NU0: (4 DG C4')-(4 DG O4')-(4 DG C1')-(4 DG C2') -36.5 -6.5 &rst iat = 103, 105, 106, 125, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 4 DG NU1: (4 DG O4')-(4 DG C1')-(4 DG C2')-(4 DG C3') 19.8 49.8 &rst iat = 105, 106, 125, 123, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 4 DG NU2: (4 DG C1')-(4 DG C2')-(4 DG C3')-(4 DG C4') -49.8 -19.8 &rst iat = 106, 125, 123, 103, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 4 DG NU3: (4 DG C2')-(4 DG C3')-(4 DG C4')-(4 DG O4') 6.5 36.5 &rst iat = 125, 123, 103, 105, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 4 DG NU4: (4 DG C3')-(4 DG C4')-(4 DG O4')-(4 DG C1') -15.0 15.0 &rst iat = 123, 103, 105, 106, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 5 DG NU0: (5 DG C4')-(5 DG O4')-(5 DG C1')-(5 DG C2') -36.5 -6.5 &rst iat = 136, 138, 139, 158, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 5 DG NU1: (5 DG O4')-(5 DG C1')-(5 DG C2')-(5 DG C3') 19.8 49.8 &rst iat = 138, 139, 158, 156, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 5 DG NU2: (5 DG C1')-(5 DG C2')-(5 DG C3')-(5 DG C4') -49.8 -19.8 &rst iat = 139, 158, 156, 136, 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') 6.5 36.5 &rst iat = 158, 156, 136, 138, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 5 DG NU4: (5 DG C3')-(5 DG C4')-(5 DG O4')-(5 DG C1') -15.0 15.0 &rst iat = 156, 136, 138, 139, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 7 DT NU0: (7 DT C4')-(7 DT O4')-(7 DT C1')-(7 DT C2') -36.5 -6.5 &rst iat = 201, 203, 204, 222, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 7 DT NU1: (7 DT O4')-(7 DT C1')-(7 DT C2')-(7 DT C3') 19.8 49.8 &rst iat = 203, 204, 222, 220, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 7 DT NU2: (7 DT C1')-(7 DT C2')-(7 DT C3')-(7 DT C4') -49.8 -19.8 &rst iat = 204, 222, 220, 201, 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') 6.5 36.5 &rst iat = 222, 220, 201, 203, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 7 DT NU4: (7 DT C3')-(7 DT C4')-(7 DT O4')-(7 DT C1') -15.0 15.0 &rst iat = 220, 201, 203, 204, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 8 DA NU0: (8 DA C4')-(8 DA O4')-(8 DA C1')-(8 DA C2') -36.5 -6.5 &rst iat = 233, 235, 236, 254, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 8 DA NU1: (8 DA O4')-(8 DA C1')-(8 DA C2')-(8 DA C3') 19.8 49.8 &rst iat = 235, 236, 254, 252, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 8 DA NU2: (8 DA C1')-(8 DA C2')-(8 DA C3')-(8 DA C4') -49.8 -19.8 &rst iat = 236, 254, 252, 233, 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') 6.5 36.5 &rst iat = 254, 252, 233, 235, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 8 DA NU4: (8 DA C3')-(8 DA C4')-(8 DA O4')-(8 DA C1') -15.0 15.0 &rst iat = 252, 233, 235, 236, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 9 2F NU0: (9 2F C4')-(9 2F O4')-(9 2F C1')-(9 2F C2') -36.5 -6.5 &rst iat = 265, 270, 271, 273, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 9 2F NU1: (9 2F O4')-(9 2F C1')-(9 2F C2')-(9 2F C3') 19.8 49.8 &rst iat = 270, 271, 273, 263, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 9 2F NU2: (9 2F C1')-(9 2F C2')-(9 2F C3')-(9 2F C4') -49.8 -19.8 &rst iat = 271, 273, 263, 265, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 9 2F NU3: (9 2F C2')-(9 2F C3')-(9 2F C4')-(9 2F O4') 6.5 36.5 &rst iat = 273, 263, 265, 270, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 9 2F NU4: (9 2F C3')-(9 2F C4')-(9 2F O4')-(9 2F C1') -15.0 15.0 &rst iat = 263, 265, 270, 271, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 10 DG NU0: (10 DG C4')-(10 DG O4')-(10 DG C1')-(10 DG C2') -36.5 -6.5 &rst iat = 298, 300, 301, 320, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 10 DG NU1: (10 DG O4')-(10 DG C1')-(10 DG C2')-(10 DG C3') 19.8 49.8 &rst iat = 300, 301, 320, 318, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 10 DG NU2: (10 DG C1')-(10 DG C2')-(10 DG C3')-(10 DG C4') -49.8 -19.8 &rst iat = 301, 320, 318, 298, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 10 DG NU3: (10 DG C2')-(10 DG C3')-(10 DG C4')-(10 DG O4') 6.5 36.5 &rst iat = 320, 318, 298, 300, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 10 DG NU4: (10 DG C3')-(10 DG C4')-(10 DG O4')-(10 DG C1') -15.0 15.0 &rst iat = 318, 298, 300, 301, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 11 DG NU0: (11 DG C4')-(11 DG O4')-(11 DG C1')-(11 DG C2') -36.5 -6.5 &rst iat = 331, 333, 334, 353, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 11 DG NU1: (11 DG O4')-(11 DG C1')-(11 DG C2')-(11 DG C3') 19.8 49.8 &rst iat = 333, 334, 353, 351, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 11 DG NU2: (11 DG C1')-(11 DG C2')-(11 DG C3')-(11 DG C4') -49.8 -19.8 &rst iat = 334, 353, 351, 331, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 11 DG NU3: (11 DG C2')-(11 DG C3')-(11 DG C4')-(11 DG O4') 6.5 36.5 &rst iat = 353, 351, 331, 333, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 11 DG NU4: (11 DG C3')-(11 DG C4')-(11 DG O4')-(11 DG C1') -15.0 15.0 &rst iat = 351, 331, 333, 334, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 12 DT NU0: (12 DT C4')-(12 DT O4')-(12 DT C1')-(12 DT C2') -36.5 -6.5 &rst iat = 364, 366, 367, 385, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 12 DT NU1: (12 DT O4')-(12 DT C1')-(12 DT C2')-(12 DT C3') 19.8 49.8 &rst iat = 366, 367, 385, 383, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 12 DT NU2: (12 DT C1')-(12 DT C2')-(12 DT C3')-(12 DT C4') -49.8 -19.8 &rst iat = 367, 385, 383, 364, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 12 DT NU3: (12 DT C2')-(12 DT C3')-(12 DT C4')-(12 DT O4') 6.5 36.5 &rst iat = 385, 383, 364, 366, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 12 DT NU4: (12 DT C3')-(12 DT C4')-(12 DT O4')-(12 DT C1') -15.0 15.0 &rst iat = 383, 364, 366, 367, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 13 DT NU0: (13 DT C4')-(13 DT O4')-(13 DT C1')-(13 DT C2') -36.5 -6.5 &rst iat = 396, 398, 399, 417, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 13 DT NU1: (13 DT O4')-(13 DT C1')-(13 DT C2')-(13 DT C3') 19.8 49.8 &rst iat = 398, 399, 417, 415, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 13 DT NU2: (13 DT C1')-(13 DT C2')-(13 DT C3')-(13 DT C4') -49.8 -19.8 &rst iat = 399, 417, 415, 396, 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') 6.5 36.5 &rst iat = 417, 415, 396, 398, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 13 DT NU4: (13 DT C3')-(13 DT C4')-(13 DT O4')-(13 DT C1') -15.0 15.0 &rst iat = 415, 396, 398, 399, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 14 DA NU0: (14 DA C4')-(14 DA O4')-(14 DA C1')-(14 DA C2') -36.5 -6.5 &rst iat = 428, 430, 431, 449, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 14 DA NU1: (14 DA O4')-(14 DA C1')-(14 DA C2')-(14 DA C3') 19.8 49.8 &rst iat = 430, 431, 449, 447, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 14 DA NU2: (14 DA C1')-(14 DA C2')-(14 DA C3')-(14 DA C4') -49.8 -19.8 &rst iat = 431, 449, 447, 428, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 14 DA NU3: (14 DA C2')-(14 DA C3')-(14 DA C4')-(14 DA O4') 6.5 36.5 &rst iat = 449, 447, 428, 430, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 14 DA NU4: (14 DA C3')-(14 DA C4')-(14 DA O4')-(14 DA C1') -15.0 15.0 &rst iat = 447, 428, 430, 431, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 15 DG NU0: (15 DG C4')-(15 DG O4')-(15 DG C1')-(15 DG C2') -36.5 -6.5 &rst iat = 460, 462, 463, 482, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 15 DG NU1: (15 DG O4')-(15 DG C1')-(15 DG C2')-(15 DG C3') 19.8 49.8 &rst iat = 462, 463, 482, 480, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 15 DG NU2: (15 DG C1')-(15 DG C2')-(15 DG C3')-(15 DG C4') -49.8 -19.8 &rst iat = 463, 482, 480, 460, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 15 DG NU3: (15 DG C2')-(15 DG C3')-(15 DG C4')-(15 DG O4') 6.5 36.5 &rst iat = 482, 480, 460, 462, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 15 DG NU4: (15 DG C3')-(15 DG C4')-(15 DG O4')-(15 DG C1') -15.0 15.0 &rst iat = 480, 460, 462, 463, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 16 DG NU0: (16 DG C4')-(16 DG O4')-(16 DG C1')-(16 DG C2') -36.5 -6.5 &rst iat = 493, 495, 496, 515, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 16 DG NU1: (16 DG O4')-(16 DG C1')-(16 DG C2')-(16 DG C3') 19.8 49.8 &rst iat = 495, 496, 515, 513, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 16 DG NU2: (16 DG C1')-(16 DG C2')-(16 DG C3')-(16 DG C4') -49.8 -19.8 &rst iat = 496, 515, 513, 493, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 16 DG NU3: (16 DG C2')-(16 DG C3')-(16 DG C4')-(16 DG O4') 6.5 36.5 &rst iat = 515, 513, 493, 495, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 16 DG NU4: (16 DG C3')-(16 DG C4')-(16 DG O4')-(16 DG C1') -15.0 15.0 &rst iat = 513, 493, 495, 496, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 17 DG NU0: (17 DG C4')-(17 DG O4')-(17 DG C1')-(17 DG C2') -36.5 -6.5 &rst iat = 526, 528, 529, 548, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 17 DG NU1: (17 DG O4')-(17 DG C1')-(17 DG C2')-(17 DG C3') 19.8 49.8 &rst iat = 528, 529, 548, 546, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 17 DG NU2: (17 DG C1')-(17 DG C2')-(17 DG C3')-(17 DG C4') -49.8 -19.8 &rst iat = 529, 548, 546, 526, 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') 6.5 36.5 &rst iat = 548, 546, 526, 528, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 17 DG NU4: (17 DG C3')-(17 DG C4')-(17 DG O4')-(17 DG C1') -15.0 15.0 &rst iat = 546, 526, 528, 529, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 18 DT NU0: (18 DT C4')-(18 DT O4')-(18 DT C1')-(18 DT C2') -36.5 -6.5 &rst iat = 559, 561, 562, 580, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 18 DT NU1: (18 DT O4')-(18 DT C1')-(18 DT C2')-(18 DT C3') 19.8 49.8 &rst iat = 561, 562, 580, 578, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 18 DT NU2: (18 DT C1')-(18 DT C2')-(18 DT C3')-(18 DT C4') -49.8 -19.8 &rst iat = 562, 580, 578, 559, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 18 DT NU3: (18 DT C2')-(18 DT C3')-(18 DT C4')-(18 DT O4') 6.5 36.5 &rst iat = 580, 578, 559, 561, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 18 DT NU4: (18 DT C3')-(18 DT C4')-(18 DT O4')-(18 DT C1') -15.0 15.0 &rst iat = 578, 559, 561, 562, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 19 DT NU0: (19 DT C4')-(19 DT O4')-(19 DT C1')-(19 DT C2') -36.5 -6.5 &rst iat = 591, 593, 594, 612, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 19 DT NU1: (19 DT O4')-(19 DT C1')-(19 DT C2')-(19 DT C3') 19.8 49.8 &rst iat = 593, 594, 612, 610, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 19 DT NU2: (19 DT C1')-(19 DT C2')-(19 DT C3')-(19 DT C4') -49.8 -19.8 &rst iat = 594, 612, 610, 591, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 19 DT NU3: (19 DT C2')-(19 DT C3')-(19 DT C4')-(19 DT O4') 6.5 36.5 &rst iat = 612, 610, 591, 593, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 19 DT NU4: (19 DT C3')-(19 DT C4')-(19 DT O4')-(19 DT C1') -15.0 15.0 &rst iat = 610, 591, 593, 594, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 20 DA NU0: (20 DA C4')-(20 DA O4')-(20 DA C1')-(20 DA C2') -36.5 -6.5 &rst iat = 623, 625, 626, 644, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 20 DA NU1: (20 DA O4')-(20 DA C1')-(20 DA C2')-(20 DA C3') 19.8 49.8 &rst iat = 625, 626, 644, 642, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 20 DA NU2: (20 DA C1')-(20 DA C2')-(20 DA C3')-(20 DA C4') -49.8 -19.8 &rst iat = 626, 644, 642, 623, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 20 DA NU3: (20 DA C2')-(20 DA C3')-(20 DA C4')-(20 DA O4') 6.5 36.5 &rst iat = 644, 642, 623, 625, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 20 DA NU4: (20 DA C3')-(20 DA C4')-(20 DA O4')-(20 DA C1') -15.0 15.0 &rst iat = 642, 623, 625, 626, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 21 2F NU0: (21 2F C4')-(21 2F O4')-(21 2F C1')-(21 2F C2') -15.0 15.0 &rst iat = 655, 660, 661, 663, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 21 2F NU1: (21 2F O4')-(21 2F C1')-(21 2F C2')-(21 2F C3') -36.5 -6.5 &rst iat = 660, 661, 663, 653, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 21 2F NU2: (21 2F C1')-(21 2F C2')-(21 2F C3')-(21 2F C4') 19.8 49.8 &rst iat = 661, 663, 653, 655, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 21 2F NU3: (21 2F C2')-(21 2F C3')-(21 2F C4')-(21 2F O4') -49.8 -19.8 &rst iat = 663, 653, 655, 660, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 21 2F NU4: (21 2F C3')-(21 2F C4')-(21 2F O4')-(21 2F C1') 6.5 36.5 &rst iat = 653, 655, 660, 661, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 22 DG NU0: (22 DG C4')-(22 DG O4')-(22 DG C1')-(22 DG C2') -36.5 -6.5 &rst iat = 688, 690, 691, 710, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 22 DG NU1: (22 DG O4')-(22 DG C1')-(22 DG C2')-(22 DG C3') 19.8 49.8 &rst iat = 690, 691, 710, 708, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 22 DG NU2: (22 DG C1')-(22 DG C2')-(22 DG C3')-(22 DG C4') -49.8 -19.8 &rst iat = 691, 710, 708, 688, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 22 DG NU3: (22 DG C2')-(22 DG C3')-(22 DG C4')-(22 DG O4') 6.5 36.5 &rst iat = 710, 708, 688, 690, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 22 DG NU4: (22 DG C3')-(22 DG C4')-(22 DG O4')-(22 DG C1') -15.0 15.0 &rst iat = 708, 688, 690, 691, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 23 DG NU0: (23 DG C4')-(23 DG O4')-(23 DG C1')-(23 DG C2') -36.5 -6.5 &rst iat = 721, 723, 724, 743, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 23 DG NU1: (23 DG O4')-(23 DG C1')-(23 DG C2')-(23 DG C3') 19.8 49.8 &rst iat = 723, 724, 743, 741, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 23 DG NU2: (23 DG C1')-(23 DG C2')-(23 DG C3')-(23 DG C4') -49.8 -19.8 &rst iat = 724, 743, 741, 721, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 23 DG NU3: (23 DG C2')-(23 DG C3')-(23 DG C4')-(23 DG O4') 6.5 36.5 &rst iat = 743, 741, 721, 723, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 23 DG NU4: (23 DG C3')-(23 DG C4')-(23 DG O4')-(23 DG C1') -15.0 15.0 &rst iat = 741, 721, 723, 724, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end # 24 DA NU0: (24 DA3 C4')-(24 DA3 O4')-(24 DA3 C1')-(24 DA3 C2') -36.5 -6.5 &rst iat = 754, 756, 757, 775, r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5, &end # 24 DA NU1: (24 DA3 O4')-(24 DA3 C1')-(24 DA3 C2')-(24 DA3 C3') 19.8 49.8 &rst iat = 756, 757, 775, 773, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, &end # 24 DA NU2: (24 DA3 C1')-(24 DA3 C2')-(24 DA3 C3')-(24 DA3 C4') -49.8 -19.8 &rst iat = 757, 775, 773, 754, r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8, &end # 24 DA NU3: (24 DA3 C2')-(24 DA3 C3')-(24 DA3 C4')-(24 DA3 O4') 6.5 36.5 &rst iat = 775, 773, 754, 756, r1 = 5.5, r2 = 6.5, r3 = 36.5, r4 = 37.5, &end # 24 DA NU4: (24 DA3 C3')-(24 DA3 C4')-(24 DA3 O4')-(24 DA3 C1') -15.0 15.0 &rst iat = 773, 754, 756, 757, r1 = -16.0, r2 = -15.0, r3 = 15.0, r4 = 16.0, &end
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