NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 M 4.3802 8.3001 120.3249 54.7383 33.4305 175.1413 -2 A 3.9657 7.9792 126.2868 50.5516 19.0498 176.1490 -1 I 3.9624 9.1198 116.0426 62.6149 39.3782 174.9128 0 S 4.7236 7.8091 116.2253 56.4899 64.7115 173.3943 1 I 4.6621 8.0368 124.9571 59.9963 40.8398 174.2266 2 T 5.0828 8.4833 116.0721 60.1513 72.1576 173.6049 3 C 4.8478 8.8212 119.8514 54.6185 42.6718 172.4738 4 P 4.5904 0.0000 0.0000 61.0686 32.7640 173.9051 5 P 4.5897 0.0000 0.0000 62.3672 31.5828 175.0340 6 P 4.4839 0.0000 0.0000 62.2675 31.8456 176.2274 7 M 4.3392 8.3886 118.2626 54.8926 31.9855 175.8786 8 S 4.2508 8.3995 114.6639 57.9834 63.3938 173.2918 9 V 4.0090 8.0587 126.7879 60.3764 32.7301 174.2841 10 E 3.7907 8.6729 127.2331 58.4117 29.6863 175.9473 11 H 3.7845 8.7785 120.7048 56.4323 26.3174 173.5915 12 A 5.2888 7.9239 119.0352 50.4782 22.3835 175.7914 13 D 4.8141 9.1561 118.1125 52.7830 45.7504 174.7100 14 I 4.5373 7.2190 118.8136 59.5482 41.1012 174.2042 15 W 4.4015 8.7908 128.5968 54.6332 30.3566 175.0740 16 V 3.7518 8.0216 123.8358 62.1720 31.6026 176.2343 17 K 4.2323 9.1671 127.3747 58.5834 32.4570 177.5678 18 S 4.6732 8.2381 111.5715 57.1832 65.4768 172.9700 19 Y 4.6873 8.7103 123.0059 57.9604 38.6110 175.9395 20 S 4.7323 7.7316 117.3415 57.4359 63.7014 173.4012 21 L 3.7301 7.6528 124.4153 56.7976 41.9730 177.0920 22 Y 4.1103 8.4095 122.3494 57.9218 36.5286 169.4115 23 S 4.3934 7.8406 116.3576 58.8859 63.3934 173.1210 24 R 5.3337 8.6629 122.9060 55.0559 31.5945 174.8275 25 E 4.8058 9.1977 119.9064 55.3578 34.9893 174.1447 26 R 5.0849 8.0037 118.2963 54.9680 33.7763 175.3592 27 Y 4.3897 8.7491 121.6077 58.0255 39.1389 175.2940 28 I 4.6672 9.2088 122.8241 59.4479 40.4020 174.6379 29 C 4.7961 9.0934 124.7917 57.2129 37.1866 173.6362 30 N 4.7597 9.4681 120.7093 52.6721 39.8113 174.5075 31 S 4.2124 8.7416 114.5198 60.5844 62.7237 174.8675 32 G 3.8583 9.2275 114.8168 45.1760 0.0000 172.3235 33 F 5.3605 7.9649 117.0838 55.5473 42.4122 174.7299 34 K 4.8174 9.2324 119.6734 54.2129 36.5829 175.7765 35 R 4.2376 8.6059 123.1627 56.2806 30.8656 176.0837 36 K 4.2544 9.3065 128.7068 55.8922 33.4112 176.1610 37 A 4.2718 8.5762 130.5142 53.7897 18.8016 177.7906 38 G 4.0035 9.0978 111.0982 45.1862 0.0000 173.3899 39 T 4.5677 7.4671 109.1463 59.9264 71.1411 173.6275 40 S 4.9414 8.8919 118.4050 56.8020 64.8118 174.4748 41 S 4.6943 8.7448 119.8304 58.7066 64.3956 173.5613 42 L 4.5776 7.7189 123.8759 55.8543 42.4916 176.0269 43 T 4.9393 9.1945 120.0956 60.4120 71.1006 172.1871 44 E 5.4729 9.3749 126.6898 54.6533 33.7279 174.2777 45 C 4.2896 8.9363 123.8378 56.2383 45.8656 172.8585 46 V 4.7853 8.7010 119.0441 59.4221 36.1231 173.9900 47 L 4.6926 8.1615 123.3961 53.1156 43.5637 175.2894 48 N 4.4625 8.6710 125.1472 53.6647 38.6730 175.5478 49 K 4.0903 8.6247 126.0705 58.7969 32.7630 178.6803 50 A 4.1247 7.8887 121.0002 54.7365 17.9923 178.2874 51 T 4.2544 7.9870 103.4431 60.7208 69.9249 174.9226 52 N 4.5099 8.0987 119.2281 54.1744 38.4042 172.8600 53 V 4.4059 7.0985 116.3010 60.8375 33.5114 174.9821 54 A 4.7846 8.5044 129.6267 52.0963 19.6617 175.8885 55 H 4.8706 8.5700 114.5698 53.6858 32.5898 172.7687 56 W 5.0048 8.7057 119.6298 56.6224 29.7380 176.5532 57 T 4.2890 9.0137 114.7388 61.8835 69.3154 174.3653 58 T 4.1645 8.5013 121.0364 62.5715 68.9905 173.1040 59 P 4.5315 0.0000 0.0000 62.5532 32.0731 176.5831 60 S 4.3414 8.4884 113.9406 59.4616 63.7380 173.9698 61 L 3.9113 7.3882 122.9114 56.0169 42.3984 176.0644 62 K 4.5916 8.6384 127.0049 54.7849 35.1813 173.7702 63 C 5.4131 8.8672 124.9211 55.7139 38.2864 173.0443 64 I 4.8023 8.6288 117.7568 58.5680 40.5239 175.2185 65 R 3.6682 8.6936 121.5775 56.7056 30.8031 175.5893 66 D 4.2976 8.9359 123.6419 54.2100 41.5113 175.5300 67 P 4.1901 0.0000 0.0000 65.7555 31.4410 177.6822 68 A 4.0941 8.2067 121.0285 54.3535 18.4645 178.3379 69 L 4.0899 7.7027 114.6953 56.4579 42.5552 177.4089 70 V 4.1851 7.1274 119.0655 62.9250 31.4210 173.7053 71 H 5.1446 7.4164 116.4771 54.0633 31.3021 173.5126 72 Q 4.1410 8.6852 116.8319 57.0651 28.6323 175.6100 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 -3 M 8.30 4.38 0.00 2.01 2.07 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 -2 A 7.98 3.97 1.20 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 0.00 0.00 -1 I 9.12 3.96 1.86 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.64 0.90 0.00 0.00 0 S 7.81 4.72 0.00 3.84 3.79 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.04 4.66 1.71 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 1.32 0.94 0.74 0.00 0.00 2 T 8.48 5.08 4.35 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 1.21 0.00 0.00 3 C 8.82 4.85 0.00 2.31 2.55 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 0.00 0.00 0.00 0.00 4 P 0.00 4.59 0.00 2.28 2.14 0.00 3.77 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.05 0.00 5 P 0.00 4.59 0.00 2.12 2.09 0.00 3.75 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.12 0.00 6 P 0.00 4.48 0.00 1.67 1.24 0.00 3.62 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 1.40 1.05 0.00 7 M 8.39 4.34 0.00 2.21 2.11 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.64 0.00 8 S 8.40 4.25 0.00 3.83 3.76 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 9 V 8.06 4.01 1.55 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 0.69 0.00 0.00 -0.05 0.00 0.00 10 E 8.67 3.79 0.00 1.82 1.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 2.19 0.00 11 H 8.78 3.78 0.00 2.97 2.18 0.00 5.63 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 A 7.92 5.29 1.22 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 0.00 0.00 0.00 13 D 9.16 4.81 0.00 2.53 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 0.00 0.00 0.00 14 I 7.22 4.54 0.83 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.33 0.33 0.00 0.00 15 W 8.79 4.40 0.00 3.30 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 16 V 8.02 3.75 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 -0.19 0.00 0.00 0.21 0.00 0.00 17 K 9.17 4.23 0.00 1.77 1.85 0.00 1.73 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.46 1.36 7.81 18 S 8.24 4.67 0.00 3.83 3.72 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 19 Y 8.71 4.69 0.00 3.16 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 20 S 7.73 4.73 0.00 3.86 3.76 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 21 L 7.65 3.73 0.00 1.39 1.23 0.43 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 Y 8.41 4.11 0.00 3.21 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 23 S 7.84 4.39 0.00 4.11 3.86 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 24 R 8.66 5.33 0.00 1.91 1.99 0.00 3.11 0.00 0.00 3.26 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.68 0.00 25 E 9.20 4.81 0.00 1.44 1.48 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 2.30 1.97 0.00 26 R 8.00 5.08 0.00 1.63 1.81 0.00 3.23 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 27 Y 8.75 4.39 0.00 2.84 2.87 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 28 I 9.21 4.67 2.17 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.98 1.05 0.00 0.00 29 C 9.09 4.80 0.00 2.95 3.15 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 30 N 9.47 4.76 0.00 2.61 2.84 0.00 0.00 6.53 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 S 8.74 4.21 0.00 3.90 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 32 G 9.23 3.86 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 0.00 0.00 0.00 33 F 7.96 5.36 0.00 3.06 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 34 K 9.23 4.82 0.00 1.59 1.67 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.36 1.50 7.81 35 R 8.61 4.24 0.00 1.86 1.88 0.00 3.48 0.00 0.00 3.19 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 36 K 9.31 4.25 0.00 1.90 1.68 0.00 1.71 0.00 0.00 1.66 0.00 0.00 2.84 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.45 1.41 7.81 37 A 8.58 4.27 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 38 G 9.10 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.47 4.57 4.30 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 1.22 0.00 0.00 40 S 8.89 4.94 0.00 3.88 3.75 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.74 4.69 0.00 4.25 4.14 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 42 L 7.72 4.58 0.00 1.69 1.68 1.05 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 43 T 9.19 4.94 4.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 44 E 9.37 5.47 0.00 2.04 1.91 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 2.33 2.33 0.00 45 C 8.94 4.29 0.00 1.41 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 46 V 8.70 4.79 2.10 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 0.76 0.00 0.00 0.77 0.00 0.00 47 L 8.16 4.69 0.00 1.54 1.53 0.89 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 48 N 8.67 4.46 0.00 2.84 2.82 0.00 0.00 6.79 6.20 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 49 K 8.62 4.09 0.00 1.78 1.86 0.00 1.73 0.00 0.00 1.74 0.00 0.00 3.09 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.50 7.81 50 A 7.89 4.12 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 T 7.99 4.25 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 52 N 8.10 4.51 0.00 2.87 2.90 0.00 0.00 6.93 7.76 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 53 V 7.10 4.41 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 0.88 0.00 0.00 0.91 0.00 0.00 54 A 8.50 4.78 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.57 4.87 0.00 3.20 3.34 0.00 5.26 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 W 8.71 5.00 0.00 3.30 3.25 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 0.00 0.00 0.00 57 T 9.01 4.29 4.34 0.00 0.00 0.00 0.00 0.00 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 58 T 8.50 4.16 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 1.19 0.00 0.00 59 P 0.00 4.53 0.00 2.25 2.29 0.00 3.67 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 1.68 1.50 0.00 60 S 8.49 4.34 0.00 3.90 4.03 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 61 L 7.39 3.91 0.00 1.87 1.55 0.94 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 62 K 8.64 4.59 0.00 1.82 1.60 0.00 1.54 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.32 1.45 7.81 63 C 8.87 5.41 0.00 2.86 3.09 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.63 4.80 1.91 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.10 0.95 0.00 0.00 65 R 8.69 3.67 0.00 1.61 1.73 0.00 3.02 0.00 0.00 2.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.49 0.00 66 D 8.94 4.30 0.00 2.62 2.46 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 67 P 0.00 4.19 0.00 2.21 2.16 0.00 3.80 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.97 0.00 68 A 8.21 4.09 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 7.70 4.09 0.00 1.63 1.62 0.84 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 70 V 7.13 4.19 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 0.75 0.00 0.00 0.81 0.00 0.00 71 H 7.42 5.14 0.00 3.17 3.26 0.00 5.77 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 Q 8.69 4.14 0.00 2.17 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.83 6.68 0.00 0.00 0.00 0.00 0.00 2.23 2.31 0.00