NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.3022 8.2493 123.5813 52.0347 19.7217 175.8441 2 I 4.4233 8.0016 115.0777 57.9330 40.7775 172.2484 3 D 4.9639 8.7366 119.8422 52.3439 43.7115 175.9016 4 L 4.5517 8.7542 129.7633 54.0325 43.2719 175.3797 5 C 4.3804 10.0139 125.2107 57.9983 37.7770 175.1340 6 G 3.8690 9.1864 107.5813 45.3378 0.0000 173.9679 7 M 4.8481 7.8935 119.9966 53.1891 34.5214 176.0266 8 S 4.9795 8.5842 119.7596 56.9340 65.6560 175.5116 9 Q 3.8061 8.4106 120.5764 59.1895 28.3711 178.6703 10 D 4.2521 7.9855 118.4228 57.4110 41.2842 178.0678 11 E 3.9845 8.0378 119.0316 59.0813 29.5072 179.1391 12 L 3.8810 8.0559 119.3358 57.9402 41.4616 179.3135 13 N 4.2172 8.0385 115.3649 56.1778 38.4708 176.6647 14 E 4.0275 7.9395 119.9750 59.5195 30.0166 177.9363 15 C 4.4169 8.3481 116.0240 58.7274 35.0822 175.5957 16 K 3.7514 7.9228 122.3222 59.2769 31.6916 176.7234 17 P 4.3326 0.0000 0.0000 65.1639 31.0881 177.1952 18 A 5.0710 7.8147 119.9010 52.0882 18.9388 177.7955 19 V 4.3628 7.3567 109.5321 60.6777 32.9880 175.6241 20 S 4.7737 7.9190 116.4697 58.0228 63.4989 174.4129 21 K 4.0140 8.9816 125.3185 59.0844 31.9842 177.1021 22 E 4.3413 8.0750 118.5281 55.7309 30.9915 175.3970 23 N 4.1502 8.8544 124.6705 53.8297 36.0522 171.9068 24 P 4.8602 0.0000 0.0000 63.1794 33.1556 176.9877 25 T 4.7855 8.4866 109.9200 59.4478 72.6404 173.0864 26 S 4.5601 8.6207 117.2209 57.4695 63.1134 172.1487 27 P 4.3781 0.0000 0.0000 62.5627 31.9492 176.9751 28 S 4.3927 8.3574 116.0680 57.7353 65.2351 174.9138 29 Q 3.9331 8.6060 123.5305 59.3789 28.7463 177.1994 30 P 4.2143 0.0000 0.0000 65.6126 31.2785 179.1244 31 C 4.2145 8.2098 117.2488 60.0385 43.4244 175.0803 32 C 4.2521 8.0908 116.6624 60.3040 34.1703 175.9994 33 T 3.9328 8.3211 117.5642 66.4684 67.9715 176.6405 34 A 3.8500 8.0554 122.7744 55.0782 18.4226 179.6401 35 L 4.0503 7.9931 117.0623 57.5043 41.4189 179.4795 36 Q 4.1982 7.7302 117.1444 57.7897 28.5197 176.6148 37 H 4.8030 7.6850 114.1114 54.9236 28.9138 173.6537 38 A 4.4603 7.5309 122.3430 51.7772 19.9406 177.7201 39 D 4.6014 8.5882 120.4350 52.5779 41.3087 177.3547 40 F 4.5986 8.3937 126.7126 60.6504 38.8009 177.3638 41 A 4.1049 8.1157 119.0033 55.2378 18.4669 179.7144 42 C 4.4594 8.3742 116.8169 59.9212 42.9715 175.8358 43 L 4.1697 8.2398 120.6462 58.1756 41.2602 178.7219 44 C 4.3785 8.8917 116.9997 60.0421 39.9076 176.2071 45 G 3.4785 8.0052 105.9009 46.7559 0.0000 174.1004 46 Y 4.3436 8.1785 118.3584 57.4455 38.0744 176.8876 47 K 3.8360 7.8495 122.6948 59.1614 32.2931 176.9577 48 N 4.9045 7.9139 112.6315 52.6679 39.2345 174.4481 49 S 4.2270 8.2723 115.3378 57.4402 63.1320 173.4129 50 P 4.3723 0.0000 0.0000 65.4753 30.9111 178.7442 51 W 4.7570 8.3955 117.9093 59.6777 28.8241 178.3740 52 L 4.2713 8.4224 119.4406 57.7044 41.0440 179.6778 53 G 3.6348 8.1640 105.0962 48.0839 0.0000 175.5783 54 S 4.0843 7.9423 116.7484 60.7722 62.9415 176.0232 55 F 4.7133 8.2982 117.1338 56.1848 39.4224 175.8576 56 G 3.9012 7.9021 107.0545 46.5188 0.0000 173.7533 57 V 4.2706 8.0156 119.4562 61.6771 32.5900 174.6066 58 D 4.7152 9.3881 127.9385 52.3712 41.6013 175.2577 59 P 4.3397 0.0000 0.0000 65.9047 31.3186 178.4120 60 E 3.9241 8.1556 117.9337 59.3887 29.3079 179.0749 61 L 3.9988 8.2484 117.5767 57.5598 41.8945 179.1784 62 A 4.0799 8.0839 120.8341 55.2460 18.1400 179.4810 63 S 3.9544 8.1178 110.4798 61.3686 62.7066 175.6180 64 A 4.2155 7.7558 121.2934 52.9533 18.4274 179.1270 65 L 3.8081 7.6382 119.8501 57.4926 42.2491 176.7605 66 P 4.1966 0.0000 0.0000 65.6996 31.1351 178.2339 67 K 3.9030 7.9759 117.5094 59.7946 31.8777 178.5650 68 Q 4.0026 7.8084 117.0886 58.8393 28.6925 177.3351 69 C 4.6368 8.1359 115.0159 56.5855 40.5102 174.3856 70 G 3.9032 8.0969 109.1272 45.8567 0.0000 174.1587 71 L 4.2475 7.7448 118.6260 54.3005 42.2322 177.0539 72 A 4.3109 8.5065 123.1653 53.7854 19.4382 177.8101 73 N 4.9748 7.9948 111.3478 52.0583 40.4738 174.1354 74 A 4.6191 8.1145 121.9652 49.6372 22.5220 174.2681 75 P 4.4878 0.0000 0.0000 62.4076 31.6559 178.0874 76 T 4.2580 8.6604 112.1277 61.8199 68.1152 173.1232 77 C 4.5759 8.7371 123.2513 56.2589 42.8338 173.4887 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 A 8.25 4.30 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 2 I 8.00 4.42 1.88 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.01 0.92 0.00 0.00 3 D 8.74 4.96 0.00 2.61 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 4 L 8.75 4.55 0.00 1.65 1.38 0.97 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 5 C 10.01 4.38 0.00 3.20 3.38 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.19 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 7 M 7.89 4.85 0.00 2.01 1.96 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.40 0.00 8 S 8.58 4.98 0.00 4.04 3.99 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 0.00 0.00 0.00 9 Q 8.41 3.81 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.93 0.00 0.00 0.00 0.00 0.00 2.30 2.34 0.00 10 D 7.99 4.25 0.00 2.75 2.63 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 0.00 0.00 0.00 0.00 11 E 8.04 3.98 0.00 2.25 1.93 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 2.31 2.33 0.00 12 L 8.06 3.88 0.00 1.62 1.46 0.65 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 13 N 8.04 4.22 0.00 2.82 2.82 0.00 0.00 7.03 8.38 0.00 0.00 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 E 7.94 4.03 0.00 2.07 2.11 0.00 0.00 0.00 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 2.41 0.00 15 C 8.35 4.42 0.00 3.08 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 16 K 7.92 3.75 0.00 1.86 1.92 0.00 1.54 0.00 0.00 1.66 0.00 0.00 3.03 0.00 0.00 3.32 0.00 0.00 0.00 0.00 1.44 1.45 7.81 17 P 0.00 4.33 0.00 2.29 2.29 0.00 3.80 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.01 0.00 18 A 7.81 5.07 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.36 4.36 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 0.81 0.00 0.00 0.98 0.00 0.00 20 S 7.92 4.77 0.00 3.87 3.89 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 21 K 8.98 4.01 0.00 1.74 1.89 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.50 1.52 7.81 22 E 8.07 4.34 0.00 1.92 1.85 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 2.23 2.31 0.00 23 N 8.85 4.15 0.00 2.87 2.82 0.00 0.00 7.15 8.02 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 24 P 0.00 4.86 0.00 2.07 2.27 0.00 3.71 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 1.98 1.96 0.00 25 T 8.49 4.79 4.23 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 1.21 0.00 0.00 26 S 8.62 4.56 0.00 3.90 3.80 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.38 0.00 2.20 2.02 0.00 3.81 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.94 0.00 28 S 8.36 4.39 0.00 4.06 4.02 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 29 Q 8.61 3.93 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.89 0.00 0.00 0.00 0.00 0.00 2.43 2.53 0.00 30 P 0.00 4.21 0.00 2.32 2.08 0.00 3.64 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.14 0.00 31 C 8.21 4.21 0.00 2.98 3.27 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 0.00 32 C 8.09 4.25 0.00 3.10 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 33 T 8.32 3.93 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 1.23 0.00 0.00 34 A 8.06 3.85 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 L 7.99 4.05 0.00 1.95 1.94 0.94 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 36 Q 7.73 4.20 0.00 2.17 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 7.29 0.00 0.00 0.00 0.00 0.00 2.41 2.59 0.00 37 H 7.69 4.80 0.00 3.17 3.30 0.00 5.55 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 A 7.53 4.46 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 D 8.59 4.60 0.00 2.65 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.39 4.60 0.00 3.12 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 41 A 8.12 4.10 1.35 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 0.00 0.00 0.00 0.00 0.00 0.00 42 C 8.37 4.46 0.00 3.15 3.42 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.24 4.17 0.00 2.05 1.80 1.08 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 44 C 8.89 4.38 0.00 3.17 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 45 G 8.01 3.48 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 Y 8.18 4.34 0.00 3.35 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 47 K 7.85 3.84 0.00 1.83 1.93 0.00 1.78 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.49 1.47 7.81 48 N 7.91 4.90 0.00 2.71 2.78 0.00 0.00 6.84 7.57 0.00 0.00 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 S 8.27 4.23 0.00 3.96 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 50 P 0.00 4.37 0.00 2.11 2.09 0.00 3.49 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.15 0.00 51 W 8.40 4.76 0.00 3.64 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 L 8.42 4.27 0.00 1.82 1.97 1.06 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 53 G 8.16 3.63 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 S 7.94 4.08 0.00 3.93 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 F 8.30 4.71 0.00 3.13 3.01 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 0.00 0.00 0.00 56 G 7.90 3.90 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 0.00 0.00 0.00 57 V 8.02 4.27 2.17 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 0.84 0.00 0.00 1.00 0.00 0.00 58 D 9.39 4.72 0.00 2.76 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 P 0.00 4.34 0.00 2.32 2.33 0.00 3.77 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.09 0.00 60 E 8.16 3.92 0.00 2.21 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 2.40 2.40 0.00 61 L 8.25 4.00 0.00 1.60 1.72 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 62 A 8.08 4.08 1.39 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 0.00 0.00 0.00 63 S 8.12 3.95 0.00 3.83 4.10 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.76 4.22 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.64 3.81 0.00 1.87 1.66 0.89 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 66 P 0.00 4.20 0.00 1.95 1.99 0.00 3.58 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 1.51 0.00 67 K 7.98 3.90 0.00 1.79 1.93 0.00 1.71 0.00 0.00 1.80 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.50 1.53 7.81 68 Q 7.81 4.00 0.00 2.24 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.70 0.00 0.00 0.00 0.00 0.00 2.38 2.50 0.00 69 C 8.14 4.64 0.00 3.13 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 70 G 8.10 3.90 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 0.00 0.00 0.00 71 L 7.74 4.25 0.00 1.90 1.75 1.10 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 72 A 8.51 4.31 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 73 N 7.99 4.97 0.00 2.81 2.89 0.00 0.00 6.59 7.35 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 74 A 8.11 4.62 1.17 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 0.00 0.00 75 P 0.00 4.49 0.00 2.13 1.87 0.00 3.56 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.66 0.00 76 T 8.66 4.26 4.26 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 1.26 0.00 0.00 77 C 8.74 4.58 0.00 3.02 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00