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435 lines
29 KiB
435 lines
29 KiB
system |
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432 |
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1SLV O 1 0.348 0.571 1.818 -0.2572 0.7370 0.2187 |
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1SLV H 2 0.414 0.610 1.877 -0.9152 0.8768 0.8697 |
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1SLV H1 3 0.388 0.558 1.730 -0.3696 2.3671 -0.1010 |
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2SLV O 4 2.053 0.748 0.468 0.1370 0.4090 0.1368 |
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2SLV H 5 2.064 0.772 0.562 1.5962 -0.2141 0.1465 |
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3SLV O 7 1.968 1.481 0.597 0.0193 0.0962 0.4942 |
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3SLV H 8 1.952 1.442 0.509 -1.6319 0.1113 0.7729 |
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80SLV O 238 2.059 0.109 0.358 -0.2642 -0.4879 0.4759 |
|
80SLV H 239 1.992 0.047 0.390 -0.8154 0.1217 0.5384 |
|
80SLV H1 240 2.131 0.113 0.424 0.1169 -2.2713 0.2011 |
|
81SLV O 241 0.946 1.104 0.220 0.1734 -0.3164 0.1396 |
|
81SLV H 242 0.924 1.009 0.223 0.3316 -0.3322 2.5923 |
|
81SLV H1 243 1.026 1.121 0.273 0.7908 -0.3394 -0.7678 |
|
82SLV O 244 0.222 1.788 1.995 -0.2792 -0.1546 -0.0908 |
|
82SLV H 245 0.255 1.858 2.054 0.1784 -0.8312 0.4716 |
|
82SLV H1 246 0.203 1.713 2.054 2.5122 -1.9192 -1.2055 |
|
83SLV O 247 0.599 0.684 1.940 -0.1956 0.3437 0.3649 |
|
83SLV H 248 0.642 0.744 2.003 1.1798 -0.5302 0.3084 |
|
83SLV H1 249 0.638 0.599 1.968 -0.8043 0.3021 1.1233 |
|
84SLV O 250 1.559 0.133 1.343 0.3577 0.2942 0.2412 |
|
84SLV H 251 1.577 0.062 1.279 0.0038 0.1476 0.2994 |
|
84SLV H1 252 1.574 0.100 1.433 -0.4092 -0.0709 0.2496 |
|
85SLV O 253 0.765 0.650 0.268 -0.2876 -0.0789 0.2352 |
|
85SLV H 254 0.860 0.641 0.287 -0.2755 -1.9021 -0.5258 |
|
85SLV H1 255 0.721 0.646 0.355 0.3861 0.3776 0.6034 |
|
86SLV O 256 1.101 1.357 1.654 0.2769 0.1329 0.4861 |
|
86SLV H 257 1.182 1.399 1.688 -1.0957 1.2494 2.5344 |
|
86SLV H1 258 1.066 1.302 1.726 0.3417 -1.5225 -0.6831 |
|
87SLV O 259 2.106 1.138 0.181 -0.5508 0.1567 0.4666 |
|
87SLV H 260 2.158 1.141 0.263 1.5965 -3.7304 -0.5337 |
|
87SLV H1 261 2.084 1.044 0.174 -0.9251 0.3395 -1.5573 |
|
88SLV O 262 1.632 0.159 1.001 -0.1662 0.0003 -0.2985 |
|
88SLV H 263 1.605 0.247 1.034 -1.8295 -0.1475 -1.1626 |
|
88SLV H1 264 1.555 0.120 0.957 1.3574 -0.9411 -2.2655 |
|
89SLV O 265 1.410 0.397 1.150 -0.1019 0.2224 -0.2462 |
|
89SLV H 266 1.472 0.469 1.132 -1.9445 1.6853 -1.0877 |
|
89SLV H1 267 1.355 0.373 1.073 1.2907 -1.7979 -0.6813 |
|
90SLV O 268 0.910 0.367 1.021 0.1462 0.3134 0.2865 |
|
90SLV H 269 0.933 0.334 0.932 0.0537 0.4587 0.2089 |
|
90SLV H1 270 0.813 0.377 1.026 0.1886 1.4328 -0.6630 |
|
91SLV O 271 2.033 0.702 1.592 -0.4164 -0.3106 -0.4445 |
|
91SLV H 272 2.008 0.608 1.581 -4.0086 0.2720 1.0207 |
|
91SLV H1 273 2.034 0.717 1.688 1.7380 -0.1528 -0.4551 |
|
92SLV O 274 0.729 1.730 1.373 0.7870 0.5885 0.4729 |
|
92SLV H 275 0.810 1.698 1.417 0.0922 -1.3192 0.4867 |
|
92SLV H1 276 0.752 1.817 1.336 1.1391 -0.1227 -1.0238 |
|
93SLV O 277 0.889 1.960 0.034 -0.6219 -0.7568 -0.2418 |
|
93SLV H 278 0.976 1.936 -0.003 -0.5767 -1.8331 0.5200 |
|
93SLV H1 279 0.827 1.894 -0.000 0.5073 -1.7088 -0.5047 |
|
94SLV O 280 0.574 1.413 0.300 -0.8358 -0.1781 0.2232 |
|
94SLV H 281 0.629 1.335 0.281 2.9729 2.0869 0.7291 |
|
94SLV H1 282 0.648 1.473 0.277 0.8934 -2.8165 -1.5742 |
|
95SLV O 283 0.631 0.477 0.538 -0.4473 0.3234 0.3226 |
|
95SLV H 284 0.575 0.400 0.517 -1.2352 1.4162 -1.9729 |
|
95SLV H1 285 0.658 0.474 0.631 1.1891 -1.2726 -0.1396 |
|
96SLV O 286 2.108 0.326 1.329 -0.3172 0.1369 -0.0544 |
|
96SLV H 287 2.056 0.362 1.255 -0.2675 0.7903 0.2266 |
|
96SLV H1 288 2.050 0.262 1.374 -0.6816 -0.3300 -1.1453 |
|
97SLV O 289 0.815 1.030 0.491 0.0071 0.7764 0.2415 |
|
97SLV H 290 0.868 1.102 0.528 -1.4913 0.3002 3.6730 |
|
97SLV H1 291 0.737 1.079 0.458 -0.0502 0.1498 -0.5838 |
|
98SLV O 292 1.735 0.682 1.429 -0.3283 -0.1867 0.1452 |
|
98SLV H 293 1.831 0.679 1.447 0.0732 0.5525 -1.6307 |
|
98SLV H1 294 1.699 0.638 1.507 2.0251 -0.3244 1.2267 |
|
99SLV O 295 0.915 1.394 0.834 -0.1973 0.0925 -0.7259 |
|
99SLV H 296 0.921 1.427 0.925 0.1171 1.6503 -1.2893 |
|
99SLV H1 297 0.845 1.447 0.794 -0.9611 -0.3016 0.0632 |
|
100SLV O 298 1.619 1.009 0.978 0.2227 -0.1599 -0.2998 |
|
100SLV H 299 1.582 0.933 0.930 3.2656 -1.3033 -1.0439 |
|
100SLV H1 300 1.634 1.067 0.902 -1.0986 2.2661 1.1488 |
|
101URA C 301 1.396 1.705 0.331 0.5514 0.4570 -0.1864 |
|
101URA O 302 1.487 1.657 0.264 1.0580 -0.5574 0.5010 |
|
101URA N 303 1.283 1.751 0.268 0.8532 0.2575 -0.3607 |
|
101URA N1 304 1.434 1.763 0.451 0.2947 0.1613 0.1305 |
|
101URA H 305 1.260 1.704 0.181 1.3070 -0.9408 0.1550 |
|
101URA H1 306 1.205 1.791 0.319 -0.5549 -2.0138 -0.6057 |
|
101URA H2 307 1.521 1.732 0.492 0.2286 -0.5970 -0.2966 |
|
101URA H3 308 1.387 1.845 0.488 0.4300 -0.1276 0.9845 |
|
102URA C 309 0.040 1.294 0.827 -0.1660 -0.4655 0.0545 |
|
102URA O 310 -0.048 1.289 0.740 0.3144 0.3597 -1.0445 |
|
102URA N 311 0.021 1.376 0.940 -0.0183 0.2638 0.8263 |
|
102URA N1 312 0.117 1.177 0.837 0.8985 -0.0471 0.1198 |
|
102URA H 313 0.081 1.365 1.022 1.4059 1.8883 0.0560 |
|
102URA H1 314 -0.063 1.433 0.944 -1.2627 -1.5174 1.6054 |
|
102URA H2 315 0.125 1.126 0.749 1.2532 -0.7499 0.5521 |
|
102URA H3 316 0.184 1.158 0.911 -1.4486 -0.3757 2.2867 |
|
103URA C 317 1.227 0.652 1.033 -0.2628 1.3396 -0.0017 |
|
103URA O 318 1.276 0.680 0.926 -0.3849 0.4653 0.1490 |
|
103URA N 319 1.145 0.537 1.040 0.5735 0.6723 0.0643 |
|
103URA N1 320 1.281 0.702 1.151 0.5684 -0.4112 -1.4008 |
|
103URA H 321 1.137 0.482 0.956 0.9903 -0.9491 1.0432 |
|
103URA H1 322 1.081 0.515 1.116 -1.1621 0.8204 -1.2998 |
|
103URA H2 323 1.375 0.739 1.145 0.9279 -0.8430 0.6382 |
|
103URA H3 324 1.237 0.678 1.239 0.0982 0.2675 -1.4388 |
|
104URA C 325 1.614 0.452 0.500 -0.4141 0.1224 0.2922 |
|
104URA O 326 1.540 0.362 0.525 0.0779 -0.5173 -0.1503 |
|
104URA N 327 1.568 0.581 0.491 -0.3382 0.3805 -0.3748 |
|
104URA N1 328 1.750 0.443 0.512 0.3099 -0.9251 0.1045 |
|
104URA H 329 1.469 0.583 0.467 -0.1067 -0.3876 -1.4525 |
|
104URA H1 330 1.633 0.658 0.479 1.5871 -0.7808 1.8049 |
|
104URA H2 331 1.796 0.353 0.518 0.1138 -1.0492 -0.2149 |
|
104URA H3 332 1.804 0.526 0.531 0.4650 -0.7723 -0.9353 |
|
105URA C 333 1.014 0.825 1.294 0.1540 -0.6106 -0.1873 |
|
105URA O 334 0.960 0.886 1.201 0.6567 -0.2160 -0.8081 |
|
105URA N 335 0.940 0.727 1.352 -0.1366 -0.1146 0.3310 |
|
105URA N1 336 1.081 0.912 1.386 0.0866 -0.0111 -0.5129 |
|
105URA H 337 0.843 0.725 1.324 -0.3688 -2.4975 1.0805 |
|
105URA H1 338 0.969 0.703 1.446 0.7677 0.9669 0.3439 |
|
105URA H2 339 1.048 1.008 1.384 3.4737 1.2821 -0.1124 |
|
105URA H3 340 1.100 0.877 1.479 -2.3637 -2.2806 -0.7306 |
|
106URA C 341 1.247 0.058 0.531 0.3205 0.3360 0.1489 |
|
106URA O 342 1.182 -0.040 0.560 0.2461 -0.3956 0.3884 |
|
106URA N 343 1.356 0.103 0.609 0.1495 -0.1269 -0.2015 |
|
106URA N1 344 1.186 0.156 0.447 -0.2939 -0.1615 -0.3978 |
|
106URA H 345 1.384 0.053 0.692 -0.1161 1.1448 0.6759 |
|
106URA H1 346 1.422 0.157 0.554 -1.3919 0.4758 -1.5607 |
|
106URA H2 347 1.105 0.129 0.391 -2.1650 -1.9702 2.8885 |
|
106URA H3 348 1.200 0.251 0.476 1.7869 -0.3031 -0.8325 |
|
107URA C 349 1.416 0.580 1.611 0.3888 0.3832 0.5188 |
|
107URA O 350 1.318 0.652 1.596 0.0374 -0.2857 -0.5222 |
|
107URA N 351 1.454 0.495 1.508 0.8458 0.5498 -0.0253 |
|
107URA N1 352 1.526 0.621 1.685 -0.0791 0.7014 0.7176 |
|
107URA H 353 1.390 0.480 1.430 0.4307 2.4411 -0.1130 |
|
107URA H1 354 1.544 0.449 1.504 -0.4789 -2.3446 1.0725 |
|
107URA H2 355 1.530 0.706 1.739 0.7854 1.0467 0.1335 |
|
107URA H3 356 1.606 0.561 1.671 -0.1988 0.8166 -0.5992 |
|
108URA C 357 1.902 0.955 0.762 -0.3372 -0.6085 0.3394 |
|
108URA O 358 1.855 0.848 0.726 -0.5117 0.0660 0.1539 |
|
108URA N 359 1.909 1.061 0.672 -0.1447 0.7501 0.3125 |
|
108URA N1 360 1.992 0.957 0.867 -0.2189 -0.3065 -0.5241 |
|
108URA H 361 1.851 1.047 0.590 -0.1056 0.1131 0.3898 |
|
108URA H1 362 1.961 1.147 0.683 -0.4129 1.1892 -1.4857 |
|
108URA H2 363 1.983 0.894 0.946 0.8094 -2.1414 -1.7762 |
|
108URA H3 364 2.068 1.023 0.870 -0.3768 -0.1095 -0.7919 |
|
109URA C 365 0.800 0.914 2.086 -0.6787 0.3024 0.0521 |
|
109URA O 366 0.842 0.920 1.974 -0.1303 -0.2530 -0.3057 |
|
109URA N 367 0.697 0.996 2.130 0.1747 -0.0036 0.0539 |
|
109URA N1 368 0.836 0.801 2.163 -0.1646 -0.1865 -0.5094 |
|
109URA H 369 0.670 1.077 2.075 1.5262 1.4683 1.4382 |
|
109URA H1 370 0.658 0.988 2.223 1.0503 3.4314 0.8559 |
|
109URA H2 371 0.898 0.734 2.119 -0.4119 -1.5167 1.0476 |
|
109URA H3 372 0.774 0.776 2.238 0.8090 -0.6503 0.1596 |
|
110AMK N 373 1.015 1.702 0.392 -0.2367 -0.6450 -0.1509 |
|
110AMK H 374 1.065 1.638 0.330 -0.6926 -0.5822 -0.5958 |
|
110AMK H1 375 1.046 1.676 0.485 -1.4428 -2.2670 -0.1803 |
|
110AMK H2 376 0.916 1.681 0.390 -0.3270 -0.4898 1.6896 |
|
111AMK N 377 0.366 1.362 1.501 -0.3556 0.3012 0.3264 |
|
111AMK H 378 0.466 1.352 1.513 -0.3137 0.5001 0.1381 |
|
111AMK H1 379 0.324 1.371 1.594 -0.1447 1.1101 0.3502 |
|
111AMK H2 380 0.335 1.275 1.458 1.6397 -1.4763 2.2256 |
|
112AMK N 381 0.053 1.533 1.712 0.8908 0.1696 0.1517 |
|
112AMK H 382 0.021 1.488 1.626 -0.6993 0.3157 0.6474 |
|
112AMK H1 383 0.104 1.617 1.685 0.3581 0.9592 1.4881 |
|
112AMK H2 384 0.121 1.470 1.754 1.6507 0.0200 -1.2355 |
|
113AMK N 385 0.900 0.120 0.751 -0.5244 -0.0804 0.3048 |
|
113AMK H 386 0.837 0.042 0.729 -0.0183 -0.0471 -1.4240 |
|
113AMK H1 387 0.985 0.097 0.701 -1.4644 -0.5860 -1.1424 |
|
113AMK H2 388 0.914 0.128 0.851 -1.1848 1.4815 0.3012 |
|
114AMK N 389 1.471 0.880 1.419 -0.4753 0.5788 -0.5609 |
|
114AMK H 390 1.555 0.821 1.424 -0.2092 1.0070 0.3375 |
|
114AMK H1 391 1.483 0.944 1.498 0.7332 1.0321 -1.0729 |
|
114AMK H2 392 1.394 0.822 1.451 0.2593 -0.1309 -0.0150 |
|
115AMK N 393 0.298 0.318 0.679 0.0885 0.4145 0.2568 |
|
115AMK H 394 0.333 0.262 0.756 -0.4138 -0.2761 -0.0126 |
|
115AMK H1 395 0.356 0.298 0.598 -0.3604 0.3937 -0.0614 |
|
115AMK H2 396 0.312 0.416 0.704 -1.5574 0.9198 -0.6478 |
|
116AMK N 397 0.254 1.715 0.888 -0.2675 -0.3570 0.6398 |
|
116AMK H 398 0.159 1.729 0.921 0.8794 1.3503 3.6029 |
|
116AMK H1 399 0.280 1.628 0.934 0.8165 -0.9820 -1.0629 |
|
116AMK H2 400 0.314 1.789 0.924 1.7392 -1.6027 -0.0012 |
|
117AMK N 401 0.157 2.040 0.995 0.1279 0.4337 0.1444 |
|
117AMK H 402 0.216 1.991 0.928 0.3479 -0.1717 0.7803 |
|
117AMK H1 403 0.069 1.989 0.997 -0.0307 0.4717 -2.2001 |
|
117AMK H2 404 0.130 2.122 0.939 -1.5815 -1.8065 -2.5935 |
|
118AMK N 405 0.010 0.008 1.259 -0.0765 -0.3252 0.3254 |
|
118AMK H 406 -0.034 0.062 1.184 1.2536 -1.3066 -1.2095 |
|
118AMK H1 407 0.061 0.077 1.313 0.4139 -1.0454 0.7973 |
|
118AMK H2 408 0.082 -0.051 1.218 -0.1239 -0.4152 0.3724 |
|
119AMK N 409 0.919 0.877 1.661 -0.4909 -0.1303 0.1273 |
|
119AMK H 410 0.946 0.958 1.717 -0.4886 -0.5987 0.8201 |
|
119AMK H1 411 0.822 0.895 1.637 -0.0669 0.1782 -1.4553 |
|
119AMK H2 412 0.921 0.798 1.725 -1.1399 -0.1434 0.1339 |
|
120AMK N 413 1.774 1.109 0.103 0.7635 -0.2369 0.1523 |
|
120AMK H 414 1.750 1.158 0.189 0.3098 -2.1384 1.1791 |
|
120AMK H1 415 1.869 1.080 0.127 1.6450 2.5710 0.4517 |
|
120AMK H2 416 1.783 1.179 0.029 -2.4256 0.6095 0.4382 |
|
121AMK N 417 1.226 0.518 0.130 -0.0186 0.3945 -0.2728 |
|
121AMK H 418 1.152 0.448 0.131 -1.0508 1.4473 -0.1515 |
|
121AMK H1 419 1.210 0.597 0.068 0.5892 0.3510 -0.4872 |
|
121AMK H2 420 1.309 0.465 0.105 -0.0446 -0.6779 1.6388 |
|
122AMK N 421 1.163 0.681 0.398 0.0416 0.2323 -0.0624 |
|
122AMK H 422 1.096 0.743 0.442 -0.6223 0.2682 -1.1075 |
|
122AMK H1 423 1.249 0.736 0.390 -2.1047 3.5719 -2.1707 |
|
122AMK H2 424 1.134 0.659 0.303 1.1424 -3.4332 0.2956 |
|
123AMK N 425 1.711 0.583 0.143 0.0319 -0.3278 -0.3059 |
|
123AMK H 426 1.728 0.483 0.128 -1.5202 -0.9018 1.4207 |
|
123AMK H1 427 1.617 0.603 0.111 0.1911 -0.1504 -0.6715 |
|
123AMK H2 428 1.770 0.634 0.077 -0.2129 -2.8257 -2.6486 |
|
124AMK N 429 1.135 0.902 0.098 -0.0273 -0.0836 -0.6374 |
|
124AMK H 430 1.152 0.903 -0.002 -0.6076 -2.9735 -0.8388 |
|
124AMK H1 431 1.033 0.899 0.107 0.0337 1.0332 0.7723 |
|
124AMK H2 432 1.166 0.989 0.142 -0.8482 -0.4396 0.6862 |
|
2.13534 2.13534 2.13534
|
|
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