NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 501 M 4.4605 8.3049 120.3265 54.5959 32.8921 174.9998 502 P 4.1713 0.0000 0.0000 62.0230 32.5491 171.5748 503 V 4.0820 8.3377 114.8055 60.1879 33.0231 175.2681 504 I 4.3687 8.0169 125.2141 59.5377 39.4791 174.4157 505 N 4.7539 8.2357 123.3652 52.7639 41.6736 174.1855 506 I 4.2767 8.2191 126.3359 60.9072 38.4725 174.9183 507 E 4.6864 8.4694 119.5177 56.6890 29.7708 176.1207 508 D 4.8410 7.9225 115.8456 53.2864 40.0558 176.3613 509 L 4.2672 7.7404 119.9000 55.7334 42.8762 176.8238 510 T 4.4878 8.8148 117.1476 62.2244 71.2525 176.0366 511 E 3.9626 8.5555 121.3090 59.6281 29.4076 179.7010 512 K 3.9151 7.9626 118.9811 59.7312 32.2710 178.3228 513 D 4.5326 8.1023 118.5715 57.3524 40.5808 178.9895 514 K 4.0248 7.9423 118.8002 59.2114 32.2149 179.3218 515 L 3.9776 8.2395 119.6398 57.9861 41.5097 179.1581 516 K 3.8472 8.6708 118.5232 59.9725 32.0005 178.7918 517 M 4.1977 8.0084 119.8488 57.8895 31.9330 178.7681 518 E 3.9169 8.3159 119.2296 59.5125 29.9120 179.4211 519 V 3.6321 7.8778 112.3577 64.1512 31.2133 178.4169 520 D 4.3130 8.0956 118.9020 57.3675 40.7226 178.4009 521 Q 4.0120 8.1222 119.8843 59.3942 29.1827 178.2118 522 L 4.0537 8.1339 120.0419 57.9681 41.3754 179.9000 523 K 3.9952 7.8823 117.5255 59.0926 32.3644 178.9850 524 K 4.0601 7.9792 119.9198 59.7488 32.3109 178.7013 525 E 4.0050 8.6109 119.1350 59.4098 29.0661 179.6047 526 V 3.6879 7.4641 117.7903 65.8082 31.6580 177.3591 527 T 4.2441 7.4435 106.0886 61.0966 68.9741 174.1456 528 L 4.1018 7.1258 124.6325 54.9036 42.6383 175.8476 529 E 4.3011 8.6970 126.0079 55.6986 30.1253 176.2607 530 R 4.5430 8.3473 122.7695 54.8898 32.2526 175.2295 531 M 4.6006 8.0393 118.8910 53.3799 34.4548 175.7165 532 L 4.1027 8.2190 124.1391 54.5325 42.5507 178.2251 533 V 3.5910 8.7329 123.2382 66.2366 31.2092 178.1050 534 S 4.1125 8.0917 113.3097 61.6580 62.4034 176.4954 535 K 4.0067 8.0775 123.5801 58.9348 31.8861 178.6778 536 C 4.2055 7.8842 116.7144 62.9913 28.2253 175.5238 537 C 4.1992 8.7936 118.8113 62.8143 27.7126 175.7201 538 E 4.0010 8.2978 120.8226 59.5725 29.1854 178.8678 539 E 4.0783 8.0596 118.2712 59.0181 29.4823 179.1694 540 F 4.0103 8.3351 120.9156 61.2969 39.5043 176.9308 541 R 3.9690 8.6613 118.8092 59.6283 29.6428 177.7720 542 D 4.2807 8.2431 117.4431 57.5078 40.9897 177.3901 543 Y 3.9646 8.0507 119.9123 60.7749 38.7281 178.3996 544 V 3.3902 7.6700 118.8604 65.9719 31.4442 177.5271 545 E 3.9221 8.1437 118.2686 59.0647 29.5813 177.9503 546 E 4.1571 7.6987 115.0689 57.6467 30.2240 177.7615 547 R 4.3868 7.1065 118.4361 56.6571 32.1260 177.8958 548 S 4.1848 8.4051 114.7792 61.1656 62.5919 176.5615 549 G 3.7083 8.0451 107.6577 46.3020 0.0000 173.3491 550 E 4.4389 7.7895 119.7038 55.5661 30.7148 175.0195 551 D 4.4535 7.8115 119.1562 54.1187 41.7526 174.8443 552 P 4.2683 0.0000 0.0000 65.7021 31.4810 178.0409 553 L 4.2853 7.8804 114.8791 55.7588 42.0874 177.8093 554 V 4.0293 7.5921 117.7838 64.7160 32.2915 176.9400 555 K 4.0679 7.9301 117.6239 57.6200 32.3639 177.9653 556 G 4.0579 7.8284 104.1412 44.9384 0.0000 172.6203 557 I 4.4387 7.7932 120.1700 58.2846 39.2235 174.3291 558 P 4.3263 0.0000 0.0000 62.3372 31.7461 176.8075 559 E 3.8921 9.0368 123.9598 59.5811 29.5582 177.9157 560 D 4.4933 8.0533 117.1252 56.6291 41.1625 176.9265 561 K 4.3261 8.1117 117.0323 56.0804 32.3395 175.5399 562 N 4.8437 7.8004 119.2822 51.3088 39.4582 174.0036 563 P 4.2378 0.0000 0.0000 64.8658 31.5781 176.9666 564 F 4.7366 9.1867 117.4014 56.6187 39.3634 176.0602 565 K 3.9394 7.5628 120.8320 56.0182 32.4405 175.1614 566 E 3.8388 8.7396 123.9663 55.9696 29.0483 176.3977 567 L 3.9576 8.4269 127.7450 55.6922 42.4780 177.1411 568 K 4.1658 8.3874 123.9790 56.9003 33.1035 175.8286 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 501 M 8.30 4.46 0.00 2.02 2.11 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.52 0.00 502 P 0.00 4.17 0.00 2.12 1.98 0.00 3.66 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.16 0.00 503 V 8.34 4.08 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.93 0.00 0.00 504 I 8.02 4.37 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.81 0.91 0.00 0.00 505 N 8.24 4.75 0.00 2.67 2.63 0.00 0.00 7.05 7.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 506 I 8.22 4.28 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.95 0.96 0.00 0.00 507 E 8.47 4.69 0.00 1.94 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.21 0.00 508 D 7.92 4.84 0.00 2.75 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 509 L 7.74 4.27 0.00 1.66 1.67 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 510 T 8.81 4.49 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 511 E 8.56 3.96 0.00 1.97 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.32 0.00 512 K 7.96 3.92 0.00 1.82 1.80 0.00 1.73 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.50 1.53 7.81 513 D 8.10 4.53 0.00 2.92 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 514 K 7.94 4.02 0.00 1.99 1.84 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.68 7.81 515 L 8.24 3.98 0.00 1.88 1.71 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 516 K 8.67 3.85 0.00 1.90 1.82 0.00 1.69 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.71 7.81 517 M 8.01 4.20 0.00 2.00 2.28 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.74 2.43 0.00 518 E 8.32 3.92 0.00 2.11 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.35 0.00 519 V 7.88 3.63 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 1.02 0.00 0.00 520 D 8.10 4.31 0.00 2.93 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 521 Q 8.12 4.01 0.00 2.25 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.74 0.00 0.00 0.00 0.00 0.00 2.35 2.59 0.00 522 L 8.13 4.05 0.00 1.94 1.72 0.92 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 523 K 7.88 4.00 0.00 1.90 1.86 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.78 7.81 524 K 7.98 4.06 0.00 1.83 1.98 0.00 1.64 0.00 0.00 1.64 0.00 0.00 3.00 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.48 7.81 525 E 8.61 4.01 0.00 2.15 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.51 0.00 526 V 7.46 3.69 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.99 0.00 0.00 527 T 7.44 4.24 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 528 L 7.13 4.10 0.00 1.70 1.76 0.92 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 529 E 8.70 4.30 0.00 1.99 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.32 0.00 530 R 8.35 4.54 0.00 1.78 1.84 0.00 3.17 0.00 0.00 3.14 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.74 0.00 531 M 8.04 4.60 0.00 1.96 1.93 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 532 L 8.22 4.10 0.00 1.75 1.59 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 533 V 8.73 3.59 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.91 0.00 0.00 534 S 8.09 4.11 0.00 4.09 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 535 K 8.08 4.01 0.00 1.92 1.99 0.00 1.54 0.00 0.00 1.66 0.00 0.00 3.06 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.45 1.54 7.81 536 C 7.88 4.21 0.00 3.19 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 537 C 8.79 4.20 0.00 3.09 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 538 E 8.30 4.00 0.00 2.24 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.43 0.00 539 E 8.06 4.08 0.00 2.27 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.46 0.00 540 F 8.34 4.01 0.00 3.29 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 541 R 8.66 3.97 0.00 1.94 2.17 0.00 3.35 0.00 0.00 3.33 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.85 0.00 542 D 8.24 4.28 0.00 2.94 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 543 Y 8.05 3.96 0.00 3.13 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 544 V 7.67 3.39 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.52 0.00 0.00 545 E 8.14 3.92 0.00 2.02 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.30 0.00 546 E 7.70 4.16 0.00 2.05 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.15 0.00 547 R 7.11 4.39 0.00 1.43 1.75 0.00 2.21 0.00 0.00 2.79 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 1.29 0.00 548 S 8.41 4.18 0.00 3.99 4.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 549 G 8.05 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 550 E 7.79 4.44 0.00 1.84 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.23 0.00 551 D 7.81 4.45 0.00 2.73 2.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 552 P 0.00 4.27 0.00 2.22 2.11 0.00 3.64 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.12 0.00 553 L 7.88 4.29 0.00 1.65 1.70 0.91 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 554 V 7.59 4.03 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.97 0.00 0.00 555 K 7.93 4.07 0.00 1.79 1.84 0.00 1.73 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.44 1.69 7.81 556 G 7.83 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 557 I 7.79 4.44 1.90 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.69 0.96 0.00 0.00 558 P 0.00 4.33 0.00 2.18 1.98 0.00 3.64 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.08 0.00 559 E 9.04 3.89 0.00 1.91 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.44 0.00 560 D 8.05 4.49 0.00 2.71 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 561 K 8.11 4.33 0.00 1.82 1.83 0.00 1.69 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.37 7.81 562 N 7.80 4.84 0.00 2.76 2.84 0.00 0.00 7.12 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 563 P 0.00 4.24 0.00 1.77 1.87 0.00 3.90 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.09 0.00 564 F 9.19 4.74 0.00 3.01 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 565 K 7.56 3.94 0.00 1.94 1.72 0.00 2.11 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.72 7.81 566 E 8.74 3.84 0.00 1.96 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.40 0.00 567 L 8.43 3.96 0.00 1.63 1.61 0.91 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 568 K 8.39 4.17 0.00 1.72 1.61 0.00 1.83 0.00 0.00 1.74 0.00 0.00 3.04 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.34 1.62 7.81