ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.3精密化 | PDB_EXTRACT | 3.27 | データ抽出 | XDS | | データ削減 | SCALA | | データスケーリング | autoSHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2→42.57 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.937 / SU R Cruickshank DPI: 0.19 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.196 / SU Rfree Blow DPI: 0.16 / SU Rfree Cruickshank DPI: 0.159
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.228 | 1466 | 5.13 % | RANDOM |
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Rwork | 0.196 | - | - | - |
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obs | 0.198 | 28568 | 98 % | - |
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原子変位パラメータ | Biso max: 159.61 Å2 / Biso mean: 57.65 Å2 / Biso min: 24.39 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.757 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 7.6965 Å2 | 0 Å2 |
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3- | - | - | -3.9395 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.26 Å |
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精密化ステップ | サイクル: final / 解像度: 2→42.57 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3220 | 0 | 0 | 216 | 3436 |
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Biso mean | - | - | - | 56.07 | - |
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残基数 | - | - | - | - | 384 |
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拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
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X-RAY DIFFRACTION | t_dihedral_angle_d1144 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes96 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes469 | HARMONIC5 | | X-RAY DIFFRACTION | t_it3306 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion418 | SEMIHARMONIC5 | | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact3792 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d3306 | HARMONIC2 | 0.009 | X-RAY DIFFRACTION | t_angle_deg4487 | HARMONIC2 | 0.94 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.96 | X-RAY DIFFRACTION | t_other_torsion | | | 16.81 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.08 Å / Rfactor Rfree error: 0 / Total num. of bins used: 14
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2429 | 144 | 4.75 % |
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Rwork | 0.2281 | 2889 | - |
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all | 0.2288 | 3033 | - |
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obs | - | - | 99.8 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0 | 0.1904 | 0.7348 | 3.6703 | 0.4318 | 6.524 | -0.2546 | -0.275 | 0.0986 | 0.3605 | 0.2923 | -0.4822 | 0.0339 | 0.785 | -0.0376 | -0.0447 | -0.0944 | -0.0668 | 0.0465 | 0.0184 | -0.1787 | 17.9213 | 30.5616 | 27.3936 | 2 | 13.6851 | -8.1052 | -7.0272 | 15.7888 | -1.3587 | 11.1201 | 0.1387 | -0.9001 | 0.3566 | 0.2059 | 0.182 | 0.7154 | -0.8478 | -0.7718 | -0.3207 | -0.017 | 0.0085 | 0.0733 | 0.0365 | -0.0816 | -0.1165 | -1.5885 | 38.0372 | 23.0031 | 3 | 1.1002 | -0.9091 | 0.9016 | 0.7947 | -2.2679 | 12.1665 | -0.066 | -0.2353 | 0.2887 | 0.1291 | 0.0147 | 0.4254 | -0.4811 | -0.5903 | 0.0513 | -0.102 | 0.0244 | -0.0202 | -0.1121 | -0.0048 | -0.0702 | -3.3091 | 38.6591 | 12.7739 | 4 | 7.2041 | 0.5417 | 5.2995 | 8.8767 | 4.0768 | 0.7028 | -0.0533 | 0.6909 | 0.6542 | -0.2123 | -0.0077 | 0.463 | -0.5878 | 0.2647 | 0.061 | 0.2547 | 0.024 | -0.0936 | 0.0466 | 0.0675 | 0.103 | -2.9413 | 42.3499 | 4.2412 | 5 | 6.165 | -1.7468 | -2.42 | 3.3222 | 4.8607 | 6.1164 | -0.0203 | 0.1418 | 0.0887 | -0.2105 | 0.0454 | 0.1677 | -0.2112 | -0.1059 | -0.0251 | -0.0883 | -0.0447 | -0.0412 | -0.0705 | 0.0188 | -0.1689 | 4.2203 | 32.1713 | 5.0476 | 6 | 1.7149 | 0.1298 | -0.0237 | 4.4808 | -1.0816 | 4.2393 | 0.0617 | 0.081 | -0.4738 | -0.0716 | -0.11 | -0.0578 | 0.5889 | 0.2382 | 0.0483 | -0.1145 | 0.0021 | -0.0311 | -0.0874 | 0.016 | -0.0827 | 13.6188 | 22.6937 | 11.9848 | 7 | 9.2961 | -6.671 | 5.0315 | 4.7723 | -2.5193 | 1.0932 | -0.0349 | 0.4856 | -0.069 | -0.1186 | -0.0636 | 0.061 | 0.5963 | 0.5315 | 0.0985 | 0.0087 | 0.085 | -0.0649 | -0.0125 | -0.0272 | -0.042 | 14.0183 | 19.1526 | 6.0144 | 8 | 0.1583 | 5.2414 | -9.1509 | 6.5712 | -10.8393 | 10.5383 | 0.1839 | -0.0462 | -1.0064 | 0.6328 | 0.0358 | -0.3631 | 0.7633 | 0.5244 | -0.2197 | 0.0931 | 0.0013 | -0.1319 | -0.0567 | -0.0385 | 0.0353 | 2.8138 | 17.919 | 4.1396 | 9 | 5.9908 | -0.5509 | 4.4199 | 6.0905 | 4.3256 | 0 | 0.1924 | 0.2697 | -0.4986 | 0.3153 | 0.0287 | 0.3083 | 0.0696 | -0.7713 | -0.221 | -0.048 | -0.0067 | -0.0816 | -0.1253 | -0.0332 | -0.0996 | -2.3865 | 21.9807 | -2.2213 | 10 | 0.0156 | -3.7598 | -9.3563 | 8.1623 | -7.1031 | 2.6551 | -0.1651 | 0.6911 | -0.1676 | -0.5314 | 0.3991 | -0.6376 | -0.6543 | 0.9967 | -0.2339 | 0.0051 | -0.0964 | -0.0109 | 0.2332 | -0.0263 | -0.0025 | 6.8031 | 27.7896 | -8.3632 | 11 | 1.7099 | 0.7691 | 0.9185 | 1.4359 | 1.1785 | 1.3393 | 0.1489 | -0.1701 | -0.1321 | 0.0921 | -0.1489 | 0.0991 | 0.0093 | -0.2859 | 0 | -0.1346 | -0.0054 | -0.0071 | -0.1018 | 0.0019 | -0.1716 | -0.2439 | 29.0392 | 9.5236 | 12 | 3.7283 | -4.2698 | 6.7668 | 10.1486 | 0.5127 | 8.1989 | -0.0189 | -0.0537 | 0.514 | 0.3635 | 0.1291 | -0.7395 | -0.0654 | 0.721 | -0.1101 | -0.1289 | -0.127 | -0.0883 | 0.0182 | 0.0063 | -0.1696 | 22.6695 | 35.2107 | 26.8901 | 13 | 0.1294 | -0.8845 | -0.9085 | 3.2894 | 0.3207 | 3.7266 | -0.1229 | -0.1509 | 0.2354 | 0.3986 | 0.1212 | -0.606 | -0.5364 | 0.7351 | 0.0017 | 0.0715 | -0.1397 | -0.1654 | 0.0781 | 0.0195 | -0.0049 | 19.0473 | 36.4738 | 23.6228 | 14 | 6.8229 | 12.0649 | 0.4961 | 0.2456 | -3.7467 | 0.7457 | 0.1123 | 0.1732 | -0.8515 | -0.0702 | -0.0463 | 1.1406 | 0.5236 | 0.0864 | -0.066 | 0.243 | -0.0946 | 0.0292 | 0.1002 | -0.0946 | 0.7104 | -8.173 | 18.0292 | 14.5576 | 15 | 3.187 | 1.568 | 2.1995 | 0.5955 | 2.5983 | 0.0034 | -0.1043 | -0.5299 | -0.62 | 0.2091 | 0.1288 | 0.9556 | 0.4018 | -0.1174 | -0.0245 | 0.0098 | -0.0417 | 0.1134 | -0.044 | 0.0531 | 0.2483 | -3.8849 | 19.1521 | 18.5598 | 16 | 1.2558 | 0.4781 | -0.9261 | 2.9097 | -1.3116 | 2.0784 | 0.1138 | -0.0573 | -0.1259 | 0.1702 | -0.0844 | -0.105 | -0.1525 | 0.0674 | -0.0294 | -0.0855 | -0.0517 | -0.0382 | -0.0679 | -0.0041 | -0.1633 | 12.4206 | 33.5669 | 10.1965 | 17 | 13.474 | 5.0871 | -5.5823 | 6.5396 | 7.2525 | 8.6329 | 0.3669 | 0.3906 | 0.4711 | 0.2715 | -0.5234 | 1.324 | -0.7731 | -0.6099 | 0.1565 | 0.0835 | 0.0316 | 0.1241 | -0.179 | -0.0097 | -0.0361 | 4.4942 | 48.7248 | 14.9502 | 18 | 2.609 | 1.1741 | -1.3807 | 3.7548 | -2.7589 | 4.4695 | 0.2583 | -0.1344 | 0.3338 | -0.0065 | -0.1619 | 0.0468 | -0.3272 | -0.0541 | -0.0964 | -0.0229 | -0.0564 | 0.019 | -0.1883 | -0.0283 | -0.1853 | 9.0535 | 46.2671 | 16.89 | 19 | 0 | 0.3035 | 0.6465 | 6.3533 | -1.5486 | 5.2551 | 0.0754 | -0.526 | 0.0891 | 0.9873 | -0.1197 | -0.1419 | -0.1966 | 0.3229 | 0.0443 | -0.026 | -0.1137 | -0.0228 | -0.0352 | 0.0302 | -0.2284 | 9.4855 | 30.4315 | 28.891 | 20 | 4.9068 | -9.4157 | -0.0038 | 2.7252 | 4.0358 | 1.0844 | -0.0576 | 0.1055 | -0.4698 | -0.0649 | -0.0592 | -0.7096 | 0.238 | 0.6091 | 0.1167 | 0.1444 | -0.0212 | -0.1183 | 0.2235 | 0.0469 | 0.2151 | 27.3754 | 24.4311 | 27.2283 | 21 | 2.5026 | 0.4633 | -1.6627 | 1.0561 | -2.2471 | 0.0225 | 0.065 | 0.2299 | 0.0282 | -0.1086 | -0.0573 | 0.0336 | 0.0832 | -0.1847 | -0.0078 | 0.0649 | -0.2476 | -0.1708 | 0.1269 | 0.3394 | 0.3415 | -19.4589 | -2.2323 | 0.5141 | 22 | 7.9484 | 5.8962 | -4.5574 | 7.6903 | -1.9488 | 0 | 0.071 | -0.6357 | 1.9635 | -0.1371 | -0.0943 | 1.481 | -0.4407 | -0.9886 | 0.0233 | -0.3549 | -0.0652 | 0.1731 | -0.5467 | -0.2154 | 0.1406 | -10.7486 | 3.3016 | 17.134 | 23 | 10.445 | -16.7844 | -5.4113 | 6.4578 | -6.3987 | 7.7622 | 0.0371 | -0.414 | 0.5446 | 0.2247 | 0.1245 | -0.1218 | -0.3671 | -0.1811 | -0.1616 | 0.1562 | -0.7109 | 0.3354 | 0.1915 | -0.3213 | -0.0469 | -10.2259 | -1.9715 | 28.5372 | 24 | 7.7852 | -0.9949 | -5.4023 | 0 | 7.1946 | 10.1681 | 0.393 | -1.5015 | -0.8665 | 1.0494 | -0.6603 | -0.6609 | 1.3911 | 0.164 | 0.2674 | 0.561 | -0.3815 | 0.0315 | -0.0613 | 0.2295 | 0.0216 | 3.6258 | -6.2767 | 29.2424 | 25 | 4.9159 | 6.7332 | 1.9596 | 5.6245 | 2.6615 | 4.3834 | 0.3381 | 0.1586 | -0.9217 | 0.4409 | 0.0373 | -1.0797 | 1.0107 | 0.3652 | -0.3754 | -0.0831 | 0.0586 | 0.0345 | -0.3634 | 0.0063 | 0.0084 | 8.0089 | -2.9821 | 18.8805 | 26 | 4.3367 | 3.8357 | 3.5814 | 7.4193 | -4.7546 | 9.7705 | -0.3935 | 0.5775 | 0.5014 | -1.2612 | 0.2985 | 0.2533 | -0.4401 | 0.1215 | 0.0949 | -0.0013 | -0.1445 | 0.0685 | -0.1977 | 0.0008 | -0.0573 | 2.056 | 5.1554 | 7.5861 | 27 | 2.8617 | 2.4205 | 6.7952 | 1.0216 | -0.4854 | 9.9226 | -0.3022 | 0.7055 | -0.3068 | -1.0429 | 0.1625 | -0.4606 | 0.1401 | 0.1126 | 0.1397 | 0.0718 | -0.1416 | 0.1673 | -0.0404 | -0.0258 | -0.0945 | 9.9388 | 6.9951 | 7.83 | 28 | 5.0282 | 2.6347 | -0.3634 | 9.3177 | -2.3104 | 0.6885 | 0.0332 | 0.1783 | 0.0512 | 0.1352 | 0.2571 | -0.1427 | -0.2366 | 0.5744 | -0.2904 | -0.2594 | -0.023 | 0.0605 | -0.2926 | 0.0662 | -0.0565 | 12.8418 | 10.3488 | 19.7468 | 29 | 0.001 | -3.4585 | 8.8471 | 0.8138 | -9.0905 | 3.2015 | 0.0719 | -0.083 | -0.8143 | 0.1934 | 0.1566 | -0.3685 | 0.4319 | 0.5086 | -0.2285 | -0.233 | -0.0033 | 0.1193 | -0.022 | -0.1135 | 0.3818 | 22.8581 | 3.2246 | 20.3999 | 30 | 0.0123 | -12.0205 | -1.9756 | 0 | -1.3107 | 0 | -0.0032 | 0.2572 | -0.6781 | 0.1456 | 0.1055 | -0.4425 | 0.5658 | 0.395 | -0.1023 | 0.0122 | 0.1727 | 0.0768 | 0.0307 | -0.1049 | 0.5312 | 21.1638 | -2.3458 | 16.1972 | 31 | 7.2215 | 6.8155 | 0.7707 | 7.2444 | 1.7461 | 6.4497 | 0.4772 | -0.9938 | 0.2905 | 0.9018 | -0.8862 | 0.1945 | 0.3326 | 0.0426 | 0.409 | -0.1656 | -0.1044 | 0.1513 | -0.3919 | -0.0106 | -0.181 | 3.9366 | 3.1357 | 24.1347 | 32 | 2.6746 | 6.3662 | 4.5894 | 3.4402 | 5.2493 | 14.6527 | -0.0619 | 0.0221 | 0.383 | -0.0736 | 0.027 | 0.2188 | -0.037 | -0.5082 | 0.0349 | -0.1364 | -0.119 | -0.0988 | -0.3487 | 0.1363 | 0.2732 | -14.0448 | -2.0727 | 7.4184 | 33 | 1.9891 | 1.213 | 3.7072 | 0.1244 | -1.6855 | 0.5357 | -0.0206 | 0.2835 | -0.0338 | -0.1489 | 0.0481 | 0.1177 | 0.0286 | -0.2231 | -0.0276 | 0.5022 | -0.3353 | -0.2652 | 0.688 | 0.0616 | 0.7828 | -25.6376 | -7.7847 | 4.6917 | 34 | 0.0274 | 2.1143 | 3.9443 | 0.0527 | 0.3588 | 0 | -0.0522 | 0.0576 | -0.0203 | -0.1157 | 0.2009 | 0.1613 | 0.1977 | -0.0543 | -0.1487 | -0.0588 | -0.1156 | -0.145 | -0.3603 | 0.0416 | 0.1851 | -12.1435 | -5.9224 | 8.9788 | 35 | 0 | 5.4988 | 2.0682 | 11.6622 | 2.4344 | 1.0678 | -0.066 | -0.1279 | 0.0908 | 0.7653 | -0.3412 | 0.8084 | 0.1121 | 0.0872 | 0.4072 | -0.1438 | -0.0447 | 0.0785 | -0.2385 | -0.063 | 0.0053 | 2.6962 | 12.4772 | 22.8655 | 36 | 0.9369 | 8.1733 | 5.6169 | 7.2035 | 1.5059 | 4.0462 | 0.1043 | -0.0185 | 0.4968 | -0.1141 | -0.4339 | 0.8481 | -0.2271 | -0.2334 | 0.3296 | -0.1149 | -0.0702 | 0.1265 | -0.2829 | -0.0675 | 0.0269 | 0.5189 | 8.182 | 16.8883 | 37 | 10.3539 | 9.1981 | -2.9589 | 10.025 | 2.153 | 4.5819 | 0.2808 | -0.1721 | -0.6576 | -0.202 | -0.0614 | -1.1468 | 0.3824 | 0.4307 | -0.2194 | -0.1511 | -0.0287 | 0.132 | -0.3704 | -0.0579 | 0.0239 | 1.0349 | -11.2595 | 14.4112 | 38 | 0 | -2.0134 | -3.5399 | 3.5348 | 9.8512 | 8.5374 | 0.0839 | -0.8172 | 0.4165 | 1.2992 | -0.1381 | 0.1249 | 0.0044 | 0.8678 | 0.0542 | 0.2916 | -0.2289 | -0.065 | 0.1236 | -0.0033 | -0.0158 | -8.9008 | -17.1622 | 27.8743 | 39 | 0.8861 | 4.6438 | -0.8817 | 7.3351 | 5.3349 | 0 | 0.6831 | -0.5494 | 0.1648 | 0.304 | -0.6692 | -0.3106 | -0.2869 | 0.1462 | -0.014 | -0.058 | -0.1511 | 0.0872 | -0.2674 | -0.0062 | -0.1441 | -7.7975 | -12.053 | 18.3053 | 40 | 0.7446 | -4.0942 | 0.4097 | 13.1754 | -0.6665 | 2.4011 | -0.0352 | 0.0823 | 0.8023 | -0.467 | -0.2018 | 0.7121 | -0.2453 | -0.7433 | 0.237 | -0.1183 | -0.151 | 0.2102 | -0.1751 | -0.2098 | 0.6032 | -14.3143 | 3.8697 | 14.881 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|66 - A|76 } | A66 - 76 | 2 | X-RAY DIFFRACTION | 2 | { A|77 - A|82 } | A77 - 82 | 3 | X-RAY DIFFRACTION | 3 | { A|83 - A|92 } | A83 - 92 | 4 | X-RAY DIFFRACTION | 4 | { A|93 - A|97 } | A93 - 97 | 5 | X-RAY DIFFRACTION | 5 | { A|98 - A|109 } | A98 - 109 | 6 | X-RAY DIFFRACTION | 6 | { A|110 - A|124 } | A110 - 124 | 7 | X-RAY DIFFRACTION | 7 | { A|125 - A|132 } | A125 - 132 | 8 | X-RAY DIFFRACTION | 8 | { A|133 - A|138 } | A133 - 138 | 9 | X-RAY DIFFRACTION | 9 | { A|139 - A|147 } | A139 - 147 | 10 | X-RAY DIFFRACTION | 10 | { A|148 - A|153 } | A148 - 153 | 11 | X-RAY DIFFRACTION | 11 | { A|154 - A|172 } | A154 - 172 | 12 | X-RAY DIFFRACTION | 12 | { A|173 - A|178 } | A173 - 178 | 13 | X-RAY DIFFRACTION | 13 | { A|179 - A|194 } | A179 - 194 | 14 | X-RAY DIFFRACTION | 14 | { A|195 - A|202 } | A195 - 202 | 15 | X-RAY DIFFRACTION | 15 | { A|203 - A|207 } | A203 - 207 | 16 | X-RAY DIFFRACTION | 16 | { A|208 - A|223 } | A208 - 223 | 17 | X-RAY DIFFRACTION | 17 | { A|224 - A|231 } | A224 - 231 | 18 | X-RAY DIFFRACTION | 18 | { A|232 - A|248 } | A232 - 248 | 19 | X-RAY DIFFRACTION | 19 | { A|249 - A|255 } | A249 - 255 | 20 | X-RAY DIFFRACTION | 20 | { A|256 - A|260 } | A256 - 260 | 21 | X-RAY DIFFRACTION | 21 | { B|68 - B|70 } | B68 - 70 | 22 | X-RAY DIFFRACTION | 22 | { B|71 - B|78 } | B71 - 78 | 23 | X-RAY DIFFRACTION | 23 | { B|79 - B|83 } | B79 - 83 | 24 | X-RAY DIFFRACTION | 24 | { B|84 - B|97 } | B84 - 97 | 25 | X-RAY DIFFRACTION | 25 | { B|98 - B|109 } | B98 - 109 | 26 | X-RAY DIFFRACTION | 26 | { B|110 - B|124 } | B110 - 124 | 27 | X-RAY DIFFRACTION | 27 | { B|125 - B|135 } | B125 - 135 | 28 | X-RAY DIFFRACTION | 28 | { B|136 - B|142 } | B136 - 142 | 29 | X-RAY DIFFRACTION | 29 | { B|143 - B|147 } | B143 - 147 | 30 | X-RAY DIFFRACTION | 30 | { B|148 - B|155 } | B148 - 155 | 31 | X-RAY DIFFRACTION | 31 | { B|156 - B|171 } | B156 - 171 | 32 | X-RAY DIFFRACTION | 32 | { B|172 - B|176 } | B172 - 176 | 33 | X-RAY DIFFRACTION | 33 | { B|177 - B|184 } | B177 - 184 | 34 | X-RAY DIFFRACTION | 34 | { B|185 - B|189 } | B185 - 189 | 35 | X-RAY DIFFRACTION | 35 | { B|190 - B|203 } | B190 - 203 | 36 | X-RAY DIFFRACTION | 36 | { B|204 - B|213 } | B204 - 213 | 37 | X-RAY DIFFRACTION | 37 | { B|214 - B|226 } | B214 - 226 | 38 | X-RAY DIFFRACTION | 38 | { B|227 - B|235 } | B227 - 235 | 39 | X-RAY DIFFRACTION | 39 | { B|236 - B|247 } | B236 - 247 | 40 | X-RAY DIFFRACTION | 40 | { B|248 - B|256 } | B248 - 256 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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