NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 L 4.4288 8.0433 120.5874 54.7152 42.8562 175.7297 2 Q 4.2994 8.2328 122.4084 55.8994 30.6166 173.9407 3 C 5.2756 9.5368 118.0448 56.2757 45.7734 172.8789 4 Y 4.8874 8.7231 119.0447 58.2859 38.7813 175.4941 5 N 5.3745 8.2221 121.6113 53.6351 40.8064 173.0425 6 C 5.0203 8.7688 124.1703 54.6841 42.9428 173.1114 7 P 4.1987 0.0000 0.0000 63.9979 31.5108 175.7957 8 N 5.0213 7.3734 115.4805 51.0567 40.1223 173.5723 9 P 4.4843 0.0000 0.0000 61.4476 29.5575 175.0030 10 T 4.4890 7.7300 120.1508 60.9670 70.7262 173.3194 11 A 4.7703 7.8945 125.4211 50.9483 19.0218 177.1771 12 D 4.4540 7.3099 114.6465 54.4586 42.8518 174.0389 13 C 4.5975 8.5049 118.8222 55.2807 44.0251 173.5254 14 K 4.6460 8.4644 129.0904 56.9512 32.3245 176.2577 15 T 4.2626 7.5137 113.8695 61.2398 69.7407 173.0985 16 A 4.1805 7.8965 130.7064 51.1791 20.6621 176.4313 17 V 4.2239 7.9423 114.6306 60.6884 34.9521 172.0222 18 N 4.6514 9.0292 121.2504 53.2101 39.2503 175.7625 19 C 4.5332 7.9677 120.1264 57.4117 44.1458 174.4586 20 S 3.3520 7.9461 114.8779 59.2651 61.9809 171.5120 21 S 4.5313 8.3433 115.9205 59.2194 64.1594 172.7795 22 D 4.1538 9.4334 117.1673 54.8987 38.4353 174.0090 23 F 4.7576 7.7140 114.5447 56.2692 42.8233 174.0307 24 D 5.0018 8.9061 121.3658 53.4852 43.6064 175.7939 25 A 5.1676 8.4074 121.6550 51.5978 21.6810 175.8240 26 C 4.6494 8.9803 122.1647 57.9069 43.5913 172.0950 27 L 5.1527 8.6441 124.8322 53.3519 45.0917 174.9560 28 I 4.5285 8.4812 126.0787 59.6068 39.0684 173.9695 29 T 4.7760 8.7014 125.5252 62.1539 71.0350 174.1167 30 K 4.8727 8.8513 124.7150 54.2717 32.8123 175.4909 31 A 4.4263 8.3453 129.0055 49.5649 18.8619 178.3201 32 G 3.9511 8.5341 115.8728 44.7945 0.0000 172.5366 33 L 4.4584 8.8421 123.3901 55.1730 41.6788 176.1915 34 Q 4.0506 7.7285 120.2736 54.9698 29.6894 174.3327 35 V 4.3383 7.9761 123.4142 61.5625 33.4503 174.2481 36 Y 4.5032 8.6960 127.6624 57.3240 39.1424 174.7883 37 N 5.3390 8.8894 123.7777 51.5470 39.3664 174.1303 38 K 5.2346 8.6991 121.7552 54.1286 37.1238 173.3029 39 C 4.8427 8.5873 116.7721 55.5364 37.0881 172.4091 40 W 5.3147 9.0816 129.6384 56.1218 34.4332 174.2549 41 K 4.7676 8.5019 122.6353 55.5734 33.0343 177.9818 42 F 4.4061 8.7479 122.4673 60.9165 39.6924 177.3285 43 E 4.0226 8.3517 120.1628 58.6003 29.6378 176.5919 44 H 5.6125 7.6590 113.5430 55.3674 29.1755 175.5155 45 C 4.5573 7.6446 119.8176 55.5595 36.7717 171.7164 46 N 5.0570 7.1760 119.8082 51.5691 43.0845 173.8784 47 F 4.2637 8.4726 119.2792 57.9940 39.6992 174.1931 48 N 5.2824 7.4115 119.5951 55.5720 45.0895 175.5785 49 D 4.5104 7.9273 117.4847 56.1771 40.9714 177.7955 50 V 3.4213 6.8845 115.4696 63.7326 32.6112 177.2918 51 T 4.1316 7.5679 108.3830 63.1084 69.7194 176.1864 52 T 4.1626 7.7705 118.8769 65.6384 69.7094 177.1626 53 R 3.9898 7.6267 118.8653 59.5120 30.0647 178.2022 54 L 4.1478 7.6134 113.6088 55.1574 41.7974 177.0424 55 R 3.9513 7.8233 116.7753 57.7114 27.9595 175.0952 56 E 4.9365 7.9113 118.4958 55.5021 32.7683 173.6483 57 N 4.9941 8.4932 115.3362 55.5410 44.9595 175.2332 58 E 4.2878 8.1174 119.2800 56.1331 29.8100 175.4531 59 L 4.5862 7.5904 123.7186 56.0965 42.5008 172.0319 60 T 4.8912 7.9773 109.4703 60.9927 71.9049 172.3152 61 Y 4.7234 7.2168 115.0379 57.0822 40.2722 172.2993 62 Y 4.7054 8.0300 125.4625 55.7625 41.3312 174.0580 63 C 5.5605 8.6877 124.0073 56.3265 42.9437 173.6448 64 C 4.7353 8.3627 119.8884 54.3619 47.3125 173.7887 65 K 4.6332 8.4384 123.4470 55.9252 32.2645 175.6887 66 K 4.6411 7.6862 115.2320 53.2568 35.1025 175.8353 67 D 4.2462 8.7322 122.2005 54.8085 39.9488 176.5681 68 L 3.5165 8.2854 124.7042 55.8417 39.0037 173.9080 69 C 4.6045 7.8331 116.6040 57.5046 44.8296 172.9357 70 N 4.4532 7.8041 116.7034 52.0543 36.9631 174.2839 71 F 4.6896 6.5127 121.1271 56.3324 38.9241 174.9060 72 N 3.9469 8.0868 117.0006 53.2871 36.8149 173.6817 73 E 5.9800 6.4609 135.0000 57.1433 31.8977 176.1407 74 Q 4.3070 7.2947 119.5058 57.1533 32.2521 177.0452 75 L 3.9346 7.7031 114.3011 54.9115 41.2121 176.6260 76 E 3.8118 7.8829 119.3956 55.2871 29.3404 173.4879 77 N 4.5067 8.4347 115.9430 53.5438 38.6038 175.3680 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 1 L 8.04 4.43 0.00 1.73 1.78 0.94 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 2 Q 8.23 4.30 0.00 2.19 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 6.73 0.00 0.00 0.00 0.00 0.00 2.48 2.79 0.00 3 C 9.54 5.28 0.00 2.83 2.94 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 0.00 0.00 0.00 4 Y 8.72 4.89 0.00 2.98 2.93 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 5 N 8.22 5.37 0.00 2.59 2.67 0.00 0.00 7.06 7.52 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 6 C 8.77 5.02 0.00 2.95 3.14 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 7 P 0.00 4.20 0.00 2.19 2.17 0.00 3.78 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.95 0.00 8 N 7.37 5.02 0.00 2.62 2.79 0.00 0.00 6.96 7.63 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 9 P 0.00 4.48 0.00 1.64 1.16 0.00 3.32 0.00 0.00 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.98 0.00 10 T 7.73 4.49 4.22 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 1.28 0.00 0.00 11 A 7.89 4.77 1.23 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 0.00 0.00 12 D 7.31 4.45 0.00 2.78 2.59 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 13 C 8.50 4.60 0.00 3.00 3.07 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 0.00 0.00 0.00 0.00 14 K 8.46 4.65 0.00 1.89 1.88 0.00 1.76 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.27 1.32 7.81 15 T 7.51 4.26 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 1.11 0.00 0.00 16 A 7.90 4.18 1.26 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 17 V 7.94 4.22 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 0.75 0.00 0.00 0.91 0.00 0.00 18 N 9.03 4.65 0.00 2.64 2.81 0.00 0.00 6.85 7.66 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 19 C 7.97 4.53 0.00 2.73 2.49 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 20 S 7.95 3.35 0.00 4.20 3.94 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 0.00 0.00 0.00 21 S 8.34 4.53 0.00 3.86 3.82 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 22 D 9.43 4.15 0.00 2.45 1.69 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 23 F 7.71 4.76 0.00 3.01 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 D 8.91 5.00 0.00 2.55 2.62 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 25 A 8.41 5.17 1.49 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 26 C 8.98 4.65 0.00 3.00 3.03 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 0.00 0.00 0.00 27 L 8.64 5.15 0.00 2.02 1.94 0.63 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 28 I 8.48 4.53 1.78 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.27 0.98 0.00 0.00 29 T 8.70 4.78 4.39 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 1.36 0.00 0.00 30 K 8.85 4.87 0.00 1.70 1.64 0.00 1.61 0.00 0.00 1.53 0.00 0.00 2.94 0.00 0.00 3.27 0.00 0.00 0.00 0.00 1.46 1.20 7.81 31 A 8.35 4.43 1.46 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 32 G 8.53 3.95 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 33 L 8.84 4.46 0.00 1.72 1.76 0.90 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 34 Q 7.73 4.05 0.00 1.97 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.92 6.94 0.00 0.00 0.00 0.00 0.00 2.31 2.27 0.00 35 V 7.98 4.34 2.30 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 0.94 0.00 0.00 0.89 0.00 0.00 36 Y 8.70 4.50 0.00 3.05 2.92 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 0.00 0.00 0.00 0.00 37 N 8.89 5.34 0.00 2.73 2.91 0.00 0.00 6.85 6.92 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 38 K 8.70 5.23 0.00 1.91 1.72 0.00 1.90 0.00 0.00 1.92 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.56 1.52 7.81 39 C 8.59 4.84 0.00 2.68 2.81 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 40 W 9.08 5.31 0.00 3.64 3.00 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 41 K 8.50 4.77 0.00 1.73 1.63 0.00 1.34 0.00 0.00 1.34 0.00 0.00 2.65 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.27 1.09 7.81 42 F 8.75 4.41 0.00 3.09 3.17 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 43 E 8.35 4.02 0.00 2.02 1.99 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 2.38 0.00 44 H 7.66 5.61 0.00 3.71 3.71 0.00 5.68 0.00 0.00 0.00 0.00 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 C 7.64 4.56 0.00 2.83 3.06 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 46 N 7.18 5.06 0.00 2.65 2.69 0.00 0.00 6.68 8.35 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 47 F 8.47 4.26 0.00 3.12 2.90 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 48 N 7.41 5.28 0.00 2.80 2.70 0.00 0.00 7.70 8.48 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 49 D 7.93 4.51 0.00 2.75 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 50 V 6.88 3.42 1.23 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 0.27 0.00 0.00 -0.34 0.00 0.00 51 T 7.57 4.13 4.27 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 1.32 0.00 0.00 52 T 7.77 4.16 4.31 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 0.00 0.00 0.00 1.22 0.00 0.00 53 R 7.63 3.99 0.00 2.28 2.26 0.00 2.80 0.00 0.00 3.12 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 2.02 0.00 54 L 7.61 4.15 0.00 1.58 1.53 0.68 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 55 R 7.82 3.95 0.00 1.98 2.04 0.00 3.11 0.00 0.00 3.23 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.59 0.00 56 E 7.91 4.94 0.00 1.88 1.87 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 2.24 2.34 0.00 57 N 8.49 4.99 0.00 2.64 2.76 0.00 0.00 6.88 7.64 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 58 E 8.12 4.29 0.00 2.17 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 2.30 2.34 0.00 59 L 7.59 4.59 0.00 1.71 1.77 0.83 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 60 T 7.98 4.89 4.16 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 1.19 0.00 0.00 61 Y 7.22 4.72 0.00 2.76 2.69 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 62 Y 8.03 4.71 0.00 2.80 2.76 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 63 C 8.69 5.56 0.00 3.10 3.20 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 64 C 8.36 4.74 0.00 2.67 2.72 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 65 K 8.44 4.63 0.00 1.52 1.62 0.00 1.24 0.00 0.00 1.36 0.00 0.00 2.64 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.20 1.42 7.81 66 K 7.69 4.64 0.00 1.74 1.66 0.00 1.83 0.00 0.00 1.76 0.00 0.00 3.05 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.30 1.37 7.81 67 D 8.73 4.25 0.00 2.81 2.72 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 68 L 8.29 3.52 0.00 1.87 1.82 1.09 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 69 C 7.83 4.60 0.00 3.09 3.03 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 0.00 0.00 0.00 70 N 7.80 4.45 0.00 2.67 2.77 0.00 0.00 6.51 7.41 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 71 F 6.51 4.69 0.00 3.08 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 N 8.09 3.95 0.00 2.85 2.89 0.00 0.00 7.10 7.63 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 73 E 6.46 5.98 0.00 2.29 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 0.00 2.12 2.13 0.00 74 Q 7.29 4.31 0.00 1.92 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 7.11 0.00 0.00 0.00 0.00 0.00 1.84 1.86 0.00 75 L 7.70 3.93 0.00 1.52 1.47 0.82 0.55 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 76 E 7.88 3.81 0.00 2.05 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 2.13 2.35 0.00 77 N 8.43 4.51 0.00 2.71 2.70 0.00 0.00 6.68 7.55 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