ソフトウェア | 名称 | バージョン | 分類 | NB |
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SAINT | | データスケーリング | | MOLREP | | 位相決定 | | REFMAC | 5.2.0019精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | SAINT | | データ削減 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1YNY, 1KCX, 1K1D 解像度: 1.85→29.6 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.95 / SU B: 3.398 / SU ML: 0.055 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.088 / ESU R Free: 0.089 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: The structure was refined also with COOT 0.2 and MolProbity
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.176 | 6524 | 5 % | RANDOM |
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Rwork | 0.148 | - | - | - |
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obs | 0.149 | 129519 | 98.46 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 5.383 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.01 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.03 Å2 | 0 Å2 |
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3- | - | - | -0.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→29.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7313 | 0 | 36 | 1338 | 8687 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.028 | 0.022 | 7588 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3 | X-RAY DIFFRACTION | r_angle_refined_deg1.644 | 1.946 | 10312 | X-RAY DIFFRACTION | r_angle_other_deg0.332 | 3 | 6 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg10.5 | 5 | 984 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.226 | 23.799 | 329 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.217 | 15 | 1232 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.585 | 15 | 49 | X-RAY DIFFRACTION | r_chiral_restr0.146 | 0.2 | 1157 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 5776 | X-RAY DIFFRACTION | r_nbd_refined0.202 | 0.2 | 3856 | X-RAY DIFFRACTION | r_nbd_other0.135 | 0.2 | 3 | X-RAY DIFFRACTION | r_nbtor_refined0.299 | 0.2 | 5214 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.198 | 0.2 | 1214 | X-RAY DIFFRACTION | r_metal_ion_refined0.056 | 0.2 | 6 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.192 | 0.2 | 110 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.187 | 0.2 | 58 | X-RAY DIFFRACTION | r_mcbond_it0.918 | 1.5 | 4973 | X-RAY DIFFRACTION | r_mcangle_it1.168 | 2 | 7715 | X-RAY DIFFRACTION | r_scbond_it2.021 | 3 | 3046 | X-RAY DIFFRACTION | r_scangle_it2.835 | 4.5 | 2582 | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.85→1.898 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.26 | 419 | - |
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Rwork | 0.203 | 8073 | - |
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all | - | 8492 | - |
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obs | - | - | 88.6 % |
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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 | 2.4189 | -0.2717 | -0.6042 | 1.8312 | -0.4899 | 1.3888 | -0.1987 | 0.3744 | 0.0706 | -0.4199 | 0.0521 | 0.2142 | -0.1066 | -0.0887 | 0.1467 | -0.0603 | -0.0477 | 0.0006 | -0.0156 | 0.0057 | -0.1311 | -33.335 | -9.358 | -40.951 | 2 | 5.8869 | 9.6521 | -2.421 | 20.5239 | -4.5063 | 5.5912 | -0.1688 | 0.4235 | -0.4185 | -0.1115 | -0.0523 | -0.9062 | 0.3339 | 0.0707 | 0.2211 | -0.0823 | -0.024 | 0.0161 | -0.0194 | -0.0527 | -0.1 | -28.913 | -17.173 | -43.252 | 3 | 1.1978 | 0.3549 | -0.2436 | 1.9279 | -1.1871 | 2.0931 | -0.0312 | 0.2869 | 0.0464 | -0.3614 | 0.0361 | 0.1292 | 0.2123 | -0.1449 | -0.0049 | -0.0799 | -0.0319 | -0.023 | -0.0499 | -0.0451 | -0.1018 | -37.843 | -14.848 | -34.366 | 4 | 0.6304 | -0.1615 | 0.2392 | 1.4574 | -2.8606 | 8.8852 | 0.0392 | 0.0333 | -0.0481 | -0.0188 | -0.0164 | 0.0691 | 0.3829 | 0.1762 | -0.0228 | -0.0871 | -0.0579 | 0.0121 | -0.0995 | -0.0337 | -0.0571 | -42.861 | -31.658 | -15.642 | 5 | 4.6692 | -1.8379 | 1.7784 | 1.3248 | -0.013 | 1.4622 | 0.0339 | -0.2457 | -0.4109 | 0.1266 | 0.1498 | 0.2242 | 0.3372 | -0.3036 | -0.1837 | -0.0574 | -0.0778 | 0.011 | -0.0763 | -0.0127 | -0.0692 | -34.911 | -28.954 | -19.125 | 6 | 4.4155 | -1.6634 | 3.197 | 0.877 | -0.443 | 4.6303 | 0.0652 | 0.0327 | -0.4816 | 0.059 | 0.0315 | 0.2407 | 0.452 | -0.1475 | -0.0967 | -0.0358 | -0.0579 | 0.0338 | -0.0967 | -0.0393 | -0.032 | -33.187 | -34.461 | -22.199 | 7 | 1.8541 | -1.0906 | 1.9035 | 6.5514 | -0.2201 | 2.7125 | -0.1077 | -0.0592 | -0.3665 | 0.7028 | 0.0224 | -0.1377 | 0.595 | 0.198 | 0.0852 | 0.0142 | -0.0075 | -0.0052 | -0.1344 | -0.0334 | -0.0185 | -19.01 | -36.074 | -12.346 | 8 | 0.9036 | -0.1242 | -0.5501 | 1.1611 | 0.6962 | 2.2284 | -0.0146 | -0.011 | -0.1168 | 0.1468 | -0.0232 | 0.0298 | 0.2622 | -0.1062 | 0.0378 | -0.0824 | -0.0151 | 0.0098 | -0.1472 | -0.0196 | -0.079 | -23.099 | -27.321 | -7.52 | 9 | 6.2 | 1.118 | 1.4388 | 0.4687 | -0.2502 | 1.3061 | 0.0251 | -0.2893 | 0.0002 | 0.1656 | -0.0435 | 0.0013 | 0.04 | -0.1877 | 0.0184 | -0.0568 | -0.0536 | 0.0133 | -0.0784 | -0.0243 | -0.1037 | -41.515 | -22.826 | 8.244 | 10 | 10.3546 | 0.4294 | -3.6658 | 0.3578 | -0.1199 | 1.9462 | -0.0656 | -0.026 | 0.1676 | 0.0211 | 0.0407 | 0.1049 | 0.0411 | -0.1556 | 0.0249 | -0.0875 | -0.0251 | -0.0144 | -0.1113 | -0.0076 | -0.1304 | -33.121 | -16.011 | 2.578 | 11 | 3.2336 | -1.82 | -0.2355 | 1.6625 | 0.4806 | 1.6426 | 0.0021 | -0.0245 | 0.0599 | 0.0918 | -0.0053 | -0.039 | 0.0321 | -0.0091 | 0.0032 | -0.1167 | -0.0293 | 0.0036 | -0.171 | -0.0018 | -0.1182 | -23.5 | -16.442 | -5.97 | 12 | 17.034 | 3.1044 | 1.5748 | 8.0235 | 0.2069 | 0.5749 | -0.3438 | -0.5899 | 0.9049 | 0.1465 | 0.1023 | 0.0596 | -0.4537 | -0.1731 | 0.2416 | -0.1089 | 0.021 | -0.0472 | -0.1203 | -0.0394 | -0.1207 | -24.281 | -7.389 | -4.846 | 13 | 1.8294 | 0.8612 | -0.5567 | 0.9896 | -0.2136 | 0.6879 | -0.0295 | -0.0515 | 0.0603 | 0.0241 | 0.0163 | 0.0772 | 0.0074 | -0.1054 | 0.0132 | -0.1174 | -0.0104 | -0.0044 | -0.1049 | -0.0142 | -0.113 | -39.1 | -12.74 | -8.425 | 14 | 3.2305 | 2.0214 | 1.895 | 1.761 | 2.6631 | 10.8902 | 0.0776 | -0.089 | -0.2454 | 0.199 | -0.0213 | 0.0326 | 0.5439 | -0.1688 | -0.0563 | -0.0931 | -0.0513 | 0.0283 | -0.129 | -0.0146 | -0.0609 | -50.538 | -29.064 | -2.803 | 15 | 0.3776 | 0.0984 | -0.0774 | 0.5048 | -0.2078 | 0.5737 | -0.0119 | 0.1032 | -0.0143 | -0.0454 | 0.0028 | 0.0754 | 0.0404 | -0.1299 | 0.0091 | -0.1276 | -0.0319 | -0.0061 | -0.092 | -0.0219 | -0.1194 | -35.09 | -12.611 | -24.921 | 16 | 12.8395 | 8.5197 | -13.1895 | 6.5987 | -13.0013 | 32.6478 | -0.1815 | 0.7984 | 0.3516 | -0.2566 | 0.8542 | 0.4943 | 0.4654 | -1.1813 | -0.6727 | -0.1042 | 0.002 | -0.0237 | -0.0116 | 0.0179 | -0.0458 | -51.171 | -8.219 | -27.458 | 17 | 0.2999 | 0.0021 | -0.6497 | 0.8815 | -0.1391 | 1.465 | -0.0197 | 0.145 | -0.0063 | -0.0256 | 0.0134 | 0.1427 | 0.0092 | -0.2317 | 0.0063 | -0.1226 | -0.041 | -0.0297 | 0.0022 | -0.0101 | -0.0834 | -48.226 | -17.42 | -25.198 | 18 | 10.3664 | -1.1016 | 3.5242 | 2.7697 | 0.0758 | 2.6381 | 0.0889 | 0.5117 | -0.0421 | -0.239 | -0.0806 | 0.1833 | 0.0933 | -0.1008 | -0.0084 | -0.0304 | -0.0756 | 0.0232 | -0.0359 | -0.0157 | -0.1462 | -39.332 | -26.077 | -32.47 | 19 | 9.0678 | 4.6673 | 6.2377 | 3.8777 | 2.441 | 6.7429 | -0.1582 | 0.103 | -0.2525 | -0.0082 | 0.1416 | -0.2053 | 0.0216 | 0.2192 | 0.0166 | -0.1187 | 0.0023 | 0.0442 | -0.1214 | -0.0146 | -0.1146 | -8.995 | -17.671 | -16.062 | 20 | 4.8285 | -4.0456 | 4.6127 | 6.2827 | -4.6901 | 7.5566 | 0.0334 | 0.3726 | 0.2128 | -0.1935 | -0.1333 | -0.3723 | 0.2665 | 0.413 | 0.0999 | -0.1003 | 0.071 | -0.0168 | 0.0188 | -0.0699 | -0.0759 | 10.466 | -22.237 | 5.737 | 21 | 2.2152 | 0.3342 | -1.8438 | 0.3085 | -0.4814 | 5.1603 | -0.1119 | 0.1089 | -0.1443 | -0.1744 | -0.0082 | 0.0018 | 0.2657 | 0.0093 | 0.1201 | -0.0861 | -0.0205 | 0.0223 | -0.1134 | -0.0201 | -0.1282 | -11.153 | -10.848 | -39.27 | 22 | 3.4285 | 5.3002 | -0.6465 | 26.7206 | -3.3961 | 3.4125 | 0.0749 | 0.3614 | -0.228 | -0.7624 | -0.2621 | 0.0022 | 0.2361 | -0.0691 | 0.1872 | -0.0775 | -0.0212 | 0.009 | -0.0553 | -0.0343 | -0.1429 | -14.483 | -7.386 | -46.56 | 23 | 0.5867 | 0.0407 | -0.2679 | 1.9793 | 1.2681 | 1.8099 | -0.0007 | 0.053 | 0.003 | -0.214 | -0.0395 | -0.0268 | -0.0968 | 0.0636 | 0.0402 | -0.1167 | -0.0079 | 0.0228 | -0.1065 | 0.0184 | -0.1403 | -6.375 | -0.815 | -36.19 | 24 | 2.6548 | 0.5026 | -0.8905 | 4.6688 | 0.5718 | 5.9343 | 0.055 | -0.3132 | 0.4776 | 0.4178 | -0.0414 | -0.0412 | -0.9578 | -0.2151 | -0.0136 | 0.1319 | -0.025 | -0.0158 | -0.017 | -0.006 | 0.0252 | -2.185 | 22.385 | -27.448 | 25 | 3.4147 | -1.4129 | -0.7299 | 2.9366 | 0.7748 | 0.7485 | -0.0191 | -0.0675 | 0.1558 | 0.0319 | 0.0492 | -0.0505 | -0.1498 | 0.066 | -0.0301 | -0.1016 | -0.0211 | 0.0158 | -0.1024 | 0.0057 | -0.1444 | -6.253 | 10.508 | -32.004 | 26 | 36.7344 | -1.9508 | 14.6026 | 7.6997 | -6.5712 | 22.4337 | -1.5245 | -0.528 | 1.4344 | 1.143 | 0.3328 | -1.0497 | -3.1809 | 0.233 | 1.1917 | 0.4011 | -0.0582 | -0.1199 | -0.082 | 0.0043 | 0.0278 | -16.342 | 30.425 | -26.435 | 27 | 17.0461 | -9.137 | -4.8041 | 8.3323 | 1.8646 | 4.3777 | 0.2701 | 0.1402 | 0.5868 | -0.553 | 0.0109 | -0.6149 | -0.7528 | 0.3385 | -0.281 | 0.0714 | -0.0581 | 0.0197 | -0.0519 | 0.0574 | 0.0122 | -12.564 | 25.499 | -35.15 | 28 | 2.9178 | -1.2412 | -1.3881 | 2.6114 | 0.8149 | 1.3999 | 0.0146 | 0.164 | 0.2694 | 0.0397 | 0.0091 | 0.0165 | -0.3405 | -0.0421 | -0.0237 | 0.01 | 0.0117 | -0.0159 | -0.1094 | 0.0441 | -0.0719 | -20.632 | 22.847 | -30.047 | 29 | 0.554 | -0.0299 | 0.477 | 1.004 | 0.1519 | 2.8548 | -0.0109 | 0.0252 | 0.1028 | -0.0157 | -0.0095 | -0.0097 | -0.3655 | 0.1202 | 0.0204 | -0.0688 | -0.0049 | -0.0023 | -0.1327 | 0.0123 | -0.0937 | -22.222 | 21.138 | -18.973 | 30 | 4.0211 | 1.1663 | -0.0638 | 1.3913 | 0.0932 | 0.0129 | 0.0309 | -0.1557 | 0.1203 | 0.0813 | -0.0205 | -0.0252 | -0.0898 | 0.0635 | -0.0103 | -0.0679 | -0.0295 | 0.015 | -0.099 | -0.023 | -0.1264 | -6.226 | 21.54 | -3.307 | 31 | 2.8902 | -0.7724 | 0.2515 | 1.3912 | -0.4534 | 1.3953 | -0.0657 | -0.1425 | -0.0174 | 0.0713 | 0.0434 | 0.07 | -0.0124 | -0.0081 | 0.0223 | -0.1125 | -0.0036 | 0.0193 | -0.1579 | -0.013 | -0.1368 | -21.365 | 10.14 | -11.026 | 32 | 1.6497 | 1.0929 | 0.1427 | 1.4588 | -0.0028 | 0.5788 | 0.02 | -0.1283 | -0.008 | 0.0041 | -0.0062 | -0.0805 | -0.0439 | 0.0394 | -0.0138 | -0.0981 | -0.0153 | 0.023 | -0.134 | -0.0184 | -0.1405 | -5.186 | 9.094 | -12.194 | 33 | 2.0199 | 0.7978 | 0.3171 | 0.6567 | 0.7111 | 1.2504 | -0.0596 | -0.0656 | 0.0223 | -0.0024 | 0.0296 | -0.0517 | -0.0192 | 0.1338 | 0.03 | -0.1316 | 0.0005 | 0.0119 | -0.1288 | -0.0067 | -0.1056 | -6.953 | 6.473 | -13.914 | 34 | 9.9376 | 2.8257 | 1.2163 | 7.7137 | 7.9361 | 12.9559 | -0.5414 | 0.5229 | 0.1611 | -0.6412 | 0.4743 | 0.0164 | -0.4193 | 0.1265 | 0.0671 | -0.0491 | -0.112 | -0.0111 | -0.0854 | 0.0081 | -0.1273 | 6.343 | 22.203 | -20.5 | 35 | 4.2511 | 1.1889 | -3.7487 | 3.0937 | 0.8195 | 7.8975 | 0.145 | 0.1276 | 0.3638 | -0.2507 | 0.0587 | 0.1754 | -0.4525 | -0.2074 | -0.2037 | -0.0898 | -0.0492 | 0.01 | -0.111 | 0.0172 | -0.0593 | 3.274 | 25.815 | -12.607 | 36 | 0.5288 | -0.0045 | 0.0459 | 0.7127 | 0.0112 | 0.8512 | 0.0203 | 0.0417 | 0.0253 | -0.0335 | -0.0178 | -0.029 | -0.0338 | 0.0886 | -0.0025 | -0.1292 | -0.0203 | 0.019 | -0.1212 | -0.0112 | -0.1421 | -10.365 | -0.932 | -28.324 | 37 | 31.3444 | 29.8635 | 13.5284 | 31.0718 | 16.5161 | 10.8611 | -0.3255 | 0.4074 | -0.1822 | -0.1511 | 0.5944 | -0.5527 | -0.0425 | 0.3844 | -0.2689 | -0.1115 | 0.0063 | 0.0307 | -0.068 | -0.0179 | -0.1036 | 5.33 | -6.975 | -29.077 | 38 | 0.3805 | 0.224 | 0.3346 | 1.0533 | 0.4292 | 1.2887 | 0.0347 | 0.0941 | 0.0409 | -0.0213 | 0.0497 | -0.1205 | -0.054 | 0.2535 | -0.0844 | -0.1002 | -0.0232 | 0.0313 | -0.0588 | -0.0254 | -0.0924 | 3.586 | 3.989 | -30.295 | 39 | 4.1056 | 0.0075 | -1.894 | 0.4026 | -0.2593 | 1.4809 | 0.0755 | 0.352 | 0.0486 | -0.1096 | -0.0147 | -0.043 | -0.0776 | -0.1262 | -0.0608 | -0.0414 | -0.036 | -0.0107 | -0.1102 | -0.0225 | -0.1051 | -17.07 | 9.697 | -35.051 | 40 | 30.6477 | -16.0537 | -27.2687 | 10.501 | 16.0889 | 25.8201 | -0.0303 | 0.7913 | -0.2525 | -0.3662 | -0.5334 | 0.4079 | -0.2319 | -1.1078 | 0.5637 | -0.0745 | 0.0112 | -0.0162 | -0.0415 | -0.0688 | 0.0661 | -47.944 | 12.266 | -12.073 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA2 - 24 | 2 - 24 | 2 | X-RAY DIFFRACTION | 2 | AA25 - 31 | 25 - 31 | 3 | X-RAY DIFFRACTION | 3 | AA32 - 60 | 32 - 60 | 4 | X-RAY DIFFRACTION | 4 | AA61 - 76 | 61 - 76 | 5 | X-RAY DIFFRACTION | 5 | AA77 - 99 | 77 - 99 | 6 | X-RAY DIFFRACTION | 6 | AA100 - 121 | 100 - 121 | 7 | X-RAY DIFFRACTION | 7 | AA122 - 140 | 122 - 140 | 8 | X-RAY DIFFRACTION | 8 | AA141 - 182 | 141 - 182 | 9 | X-RAY DIFFRACTION | 9 | AA183 - 206 | 183 - 206 | 10 | X-RAY DIFFRACTION | 10 | AA207 - 219 | 207 - 219 | 11 | X-RAY DIFFRACTION | 11 | AA220 - 242 | 220 - 242 | 12 | X-RAY DIFFRACTION | 12 | AA243 - 249 | 243 - 249 | 13 | X-RAY DIFFRACTION | 13 | AA250 - 316 | 250 - 316 | 14 | X-RAY DIFFRACTION | 14 | AA317 - 331 | 317 - 331 | 15 | X-RAY DIFFRACTION | 15 | AA332 - 394 | 332 - 394 | 16 | X-RAY DIFFRACTION | 16 | AA395 - 401 | 395 - 401 | 17 | X-RAY DIFFRACTION | 17 | AA402 - 434 | 402 - 434 | 18 | X-RAY DIFFRACTION | 18 | AA435 - 452 | 435 - 452 | 19 | X-RAY DIFFRACTION | 19 | AA453 - 470 | 453 - 470 | 20 | X-RAY DIFFRACTION | 20 | AA471 - 484 | 471 - 484 | 21 | X-RAY DIFFRACTION | 21 | BB2 - 23 | 2 - 23 | 22 | X-RAY DIFFRACTION | 22 | BB24 - 34 | 24 - 34 | 23 | X-RAY DIFFRACTION | 23 | BB35 - 60 | 35 - 60 | 24 | X-RAY DIFFRACTION | 24 | BB61 - 74 | 61 - 74 | 25 | X-RAY DIFFRACTION | 25 | BB75 - 91 | 75 - 91 | 26 | X-RAY DIFFRACTION | 26 | BB92 - 99 | 92 - 99 | 27 | X-RAY DIFFRACTION | 27 | BB100 - 111 | 100 - 111 | 28 | X-RAY DIFFRACTION | 28 | BB112 - 140 | 112 - 140 | 29 | X-RAY DIFFRACTION | 29 | BB141 - 182 | 141 - 182 | 30 | X-RAY DIFFRACTION | 30 | BB183 - 217 | 183 - 217 | 31 | X-RAY DIFFRACTION | 31 | BB218 - 249 | 218 - 249 | 32 | X-RAY DIFFRACTION | 32 | BB250 - 281 | 250 - 281 | 33 | X-RAY DIFFRACTION | 33 | BB282 - 316 | 282 - 316 | 34 | X-RAY DIFFRACTION | 34 | BB317 - 322 | 317 - 322 | 35 | X-RAY DIFFRACTION | 35 | BB323 - 334 | 323 - 334 | |
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