NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 R 4.3021 8.2549 117.2814 55.2416 30.8529 175.3488 6 P 4.2813 0.0000 0.0000 62.7820 32.3465 175.4229 7 D 4.5166 8.5865 120.2415 54.6846 42.2504 175.5096 8 Y 4.7186 8.3892 122.3954 56.3869 40.7666 174.8091 9 T 4.4154 7.8406 115.1265 60.6817 70.3291 173.3295 10 S 4.0746 6.5064 114.1596 57.4547 65.1621 175.2990 11 F 4.5864 8.2301 120.2977 59.7711 38.9809 175.6100 12 N 5.2747 8.1491 115.8098 51.8733 41.3700 174.4251 13 T 4.4482 8.4787 116.5939 61.9298 71.7538 176.4209 14 V 3.5941 7.8458 122.5352 66.4501 31.5627 178.1364 15 D 4.3661 8.1198 118.0283 57.5737 40.6520 178.5646 16 E 4.2053 8.1530 118.5665 58.8686 29.5132 179.0614 17 W 4.2554 8.5789 128.6430 60.5889 30.8533 178.0631 18 L 3.1316 8.1287 119.0678 57.4044 40.9461 179.3564 19 E 3.8198 8.1179 118.2785 59.4913 29.2499 179.4056 20 A 4.0834 8.0283 119.5253 54.1915 18.4168 178.0840 21 I 4.0624 7.1322 108.7245 60.1074 37.7983 175.7349 22 K 3.8824 7.7365 118.3741 58.5230 29.7073 175.8184 23 M 4.6357 8.2584 116.8691 54.6282 32.9691 178.6258 24 G 3.6052 8.1438 110.8651 48.6370 0.0000 176.0078 25 Q 3.9988 7.7041 115.5946 57.8085 28.8044 176.6136 26 Y 4.7320 7.8226 116.6384 57.8706 38.2783 177.0679 27 K 3.9064 7.8088 121.3392 59.7787 32.2451 178.6430 28 E 4.0325 8.1871 118.7694 59.4087 29.5756 178.7489 29 S 4.3568 8.2707 114.8017 61.6086 62.8942 176.6285 30 F 4.1173 9.1070 120.7270 60.4220 38.6701 177.5543 31 A 4.0866 8.2804 120.3912 55.5098 18.0541 179.3010 32 N 4.2686 8.6012 113.6162 56.2707 38.6791 176.4904 33 A 4.4532 7.7395 119.1734 51.7747 18.9465 178.0943 34 G 3.6930 8.1019 106.4120 45.8975 0.0000 175.3953 35 F 4.4267 7.8931 120.4283 56.1232 37.1697 175.5109 36 T 4.5827 7.8435 109.2132 61.0561 69.9882 175.7712 37 S 4.4677 7.4705 116.6476 55.9585 67.5402 174.7299 38 F 4.2549 8.1119 121.4458 60.4171 38.3883 177.4472 39 D 4.3346 8.0323 117.2584 57.3160 41.2539 178.0971 40 V 3.9117 7.7193 118.9414 64.3956 31.7385 178.5484 41 V 3.7548 8.1312 119.3894 65.7482 31.1570 177.9868 42 S 4.2097 8.4405 113.2009 60.4267 62.9632 175.3363 43 Q 4.3821 7.4162 119.9236 55.2194 29.3801 175.7274 44 M 4.2686 7.4979 120.8062 55.4462 32.7420 175.1530 45 M 4.6959 8.9634 121.8508 53.2190 35.4461 175.8864 46 M 3.9907 8.5532 118.2568 58.9160 32.0154 177.7489 47 E 3.9441 8.1032 118.1285 59.3873 29.5971 178.9063 48 D 4.3002 8.0240 119.0160 57.2251 40.9257 178.8035 49 I 3.3854 7.4544 119.8378 64.1655 37.0964 178.3130 50 L 3.9074 8.1448 120.2208 57.7762 41.2352 179.4693 51 R 3.8807 7.6816 117.5282 59.4825 30.0610 178.5064 52 V 3.7383 7.5174 117.1991 64.2094 31.4824 176.5633 53 G 4.0058 7.4670 105.3333 45.1727 0.0000 173.9420 54 V 3.7160 7.4658 120.4587 61.9870 30.5963 175.2978 55 T 4.3001 8.2854 117.9791 62.8838 70.2432 176.2169 56 L 4.1477 7.7378 122.5782 53.9671 43.2132 177.5236 57 A 4.3832 8.1623 127.0119 54.7743 18.4471 180.1072 58 G 3.5877 7.9828 103.6404 48.1362 0.0000 175.5607 59 H 4.4470 8.0869 118.0107 58.6301 28.3797 177.5642 60 Q 3.9560 8.1549 119.9446 58.8087 28.4740 178.8272 61 K 3.9359 8.1347 120.5134 59.4745 32.2594 178.7242 62 K 3.9470 7.9206 119.3612 59.6036 32.0449 178.9003 63 I 3.8915 7.8838 120.1630 64.3777 36.9828 178.4593 64 L 4.0721 8.4900 120.3835 57.7031 41.4247 179.2509 65 N 4.3406 8.5164 116.8420 56.3730 38.4275 177.3680 66 S 4.2077 8.2051 114.4853 61.5004 62.4900 176.1326 67 I 3.6449 8.1648 122.6736 64.4747 36.8420 178.1134 68 Q 3.9324 8.3549 120.4774 59.2500 28.8875 178.6074 69 V 3.5855 7.8204 119.2706 66.0065 31.4583 177.6392 70 M 3.8711 8.2160 118.1988 58.6931 31.9698 178.4893 71 R 3.8421 8.1924 118.0778 59.2292 30.2691 178.9233 72 A 3.9634 7.9702 120.5638 54.9259 18.1860 179.6144 73 Q 3.8180 7.9914 118.1707 59.7577 29.2453 178.1138 74 M 3.9974 8.1611 119.9206 58.6351 31.9658 178.6329 75 N 4.3473 8.4900 116.8872 56.2103 38.4655 177.3625 76 Q 3.9473 7.9334 120.1712 59.1856 29.5220 177.6994 77 I 3.8379 8.0230 121.1775 64.7034 36.9406 178.3825 78 Q 4.1835 8.0032 117.6663 58.1477 28.5223 177.8020 79 S 4.4944 7.7474 113.5717 58.7151 63.0995 174.8753 80 V 4.0476 7.5335 127.4136 63.4993 31.4781 175.0737 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 5 R 8.25 4.30 0.00 1.94 2.08 0.00 3.01 0.00 0.00 3.22 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.66 0.00 6 P 0.00 4.28 0.00 2.18 2.06 0.00 3.69 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 2.04 2.18 0.00 7 D 8.59 4.52 0.00 2.67 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 8 Y 8.39 4.72 0.00 2.76 2.82 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 9 T 7.84 4.42 4.09 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 1.13 0.00 0.00 10 S 6.51 4.07 0.00 4.03 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 11 F 8.23 4.59 0.00 3.16 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 12 N 8.15 5.27 0.00 3.01 2.97 0.00 0.00 6.83 7.54 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 13 T 8.48 4.45 4.52 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 0.00 0.00 0.00 1.30 0.00 0.00 14 V 7.85 3.59 2.05 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 1.37 0.00 0.00 0.57 0.00 0.00 15 D 8.12 4.37 0.00 2.75 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 16 E 8.15 4.21 0.00 2.27 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 0.00 2.46 2.42 0.00 17 W 8.58 4.26 0.00 3.67 3.66 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 0.00 0.00 0.00 0.00 18 L 8.13 3.13 0.00 1.48 1.49 0.44 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.12 3.82 0.00 2.21 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.43 0.00 20 A 8.03 4.08 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 21 I 7.13 4.06 1.72 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.29 0.86 0.00 0.00 22 K 7.74 3.88 0.00 1.88 1.89 0.00 1.63 0.00 0.00 1.67 0.00 0.00 2.97 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.31 1.49 7.81 23 M 8.26 4.64 0.00 2.03 1.70 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.62 0.00 24 G 8.14 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 0.00 0.00 0.00 25 Q 7.70 4.00 0.00 1.85 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.86 0.00 0.00 0.00 0.00 0.00 1.16 1.68 0.00 26 Y 7.82 4.73 0.00 3.13 3.30 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 27 K 7.81 3.91 0.00 1.84 1.90 0.00 1.66 0.00 0.00 1.68 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.59 7.81 28 E 8.19 4.03 0.00 2.07 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 2.55 2.45 0.00 29 S 8.27 4.36 0.00 4.35 4.28 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.11 4.12 0.00 3.35 3.51 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.28 4.09 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.60 4.27 0.00 2.72 2.95 0.00 0.00 7.07 7.34 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 33 A 7.74 4.45 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.10 3.69 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 0.00 0.00 0.00 35 F 7.89 4.43 0.00 3.25 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 T 7.84 4.58 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 1.23 0.00 0.00 37 S 7.47 4.47 0.00 3.88 3.84 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.11 4.25 0.00 2.97 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 39 D 8.03 4.33 0.00 2.62 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.72 3.91 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 0.88 0.00 0.00 1.06 0.00 0.00 41 V 8.13 3.75 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 0.68 0.00 0.00 1.21 0.00 0.00 42 S 8.44 4.21 0.00 3.98 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 43 Q 7.42 4.38 0.00 2.17 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.89 0.00 0.00 0.00 0.00 0.00 2.34 2.55 0.00 44 M 7.50 4.27 0.00 1.79 1.92 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.85 1.92 0.00 45 M 8.96 4.70 0.00 1.99 1.89 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.46 0.00 46 M 8.55 3.99 0.00 2.14 2.04 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 2.64 2.69 0.00 47 E 8.10 3.94 0.00 2.03 1.97 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 2.38 2.39 0.00 48 D 8.02 4.30 0.00 2.55 2.27 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 49 I 7.45 3.39 1.92 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 1.55 0.67 0.80 0.00 0.00 50 L 8.14 3.91 0.00 1.78 1.68 0.90 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 51 R 7.68 3.88 0.00 1.93 2.15 0.00 3.42 0.00 0.00 3.29 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 52 V 7.52 3.74 1.82 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 0.57 0.00 0.00 0.41 0.00 0.00 53 G 7.47 4.01 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 0.00 0.00 0.00 54 V 7.47 3.72 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 0.50 0.00 0.00 0.31 0.00 0.00 55 T 8.29 4.30 4.25 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 1.26 0.00 0.00 56 L 7.74 4.15 0.00 1.58 1.51 0.87 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.16 4.38 1.31 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 0.00 0.00 0.00 58 G 7.98 3.59 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 0.00 0.00 0.00 59 H 8.09 4.45 0.00 3.34 3.36 0.00 5.65 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 Q 8.15 3.96 0.00 2.24 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.80 0.00 0.00 0.00 0.00 0.00 2.39 2.53 0.00 61 K 8.13 3.94 0.00 1.97 1.97 0.00 1.64 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.46 7.81 62 K 7.92 3.95 0.00 2.07 1.91 0.00 1.57 0.00 0.00 1.65 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.39 1.52 7.81 63 I 7.88 3.89 2.06 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 1.43 0.54 1.23 0.00 0.00 64 L 8.49 4.07 0.00 1.67 1.74 0.92 0.59 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 65 N 8.52 4.34 0.00 2.98 2.90 0.00 0.00 6.62 8.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 S 8.21 4.21 0.00 4.28 4.44 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.16 3.64 2.09 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.55 0.91 0.00 0.00 68 Q 8.35 3.93 0.00 2.23 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.37 0.00 69 V 7.82 3.59 2.24 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 0.93 0.00 0.00 1.01 0.00 0.00 70 M 8.22 3.87 0.00 2.07 1.98 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.35 0.00 71 R 8.19 3.84 0.00 2.02 1.94 0.00 3.36 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.72 0.00 72 A 7.97 3.96 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 73 Q 7.99 3.82 0.00 2.26 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.72 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 74 M 8.16 4.00 0.00 2.05 2.18 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 2.53 0.00 75 N 8.49 4.35 0.00 2.90 2.85 0.00 0.00 6.65 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 Q 7.93 3.95 0.00 2.21 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.93 0.00 0.00 0.00 0.00 0.00 2.36 2.53 0.00 77 I 8.02 3.84 2.04 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 1.53 0.83 0.91 0.00 0.00 78 Q 8.00 4.18 0.00 2.17 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 7.38 0.00 0.00 0.00 0.00 0.00 2.39 2.48 0.00 79 S 7.75 4.49 0.00 4.03 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 V 7.53 4.05 2.24 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 0.84 0.00 0.00 0.99 0.00 0.00