NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 845 S 4.4448 8.3193 115.3065 58.1088 63.5966 172.5403 846 V 4.1886 8.0972 123.7864 58.6729 32.8721 174.4310 847 F 5.1214 8.8919 117.9469 55.1737 42.6449 174.8737 848 V 3.7838 8.7093 120.2330 63.3946 31.7075 174.7771 849 K 4.5583 9.0878 128.3542 57.6077 34.4128 175.4828 850 N 5.2511 7.3883 115.4672 51.3715 43.1614 173.5987 851 V 4.2265 8.3339 121.0696 61.4592 35.7474 174.1134 852 G 4.6417 9.2394 112.3335 45.4319 0.0000 171.3658 853 W 5.7503 8.9317 116.1308 55.6813 32.2256 173.6329 854 A 5.3011 9.3572 122.8702 51.1813 21.7272 175.4277 855 T 5.0394 9.2789 113.3732 59.1221 71.7404 175.7349 856 Q 4.6592 8.6818 120.8585 56.7273 29.1221 177.2929 857 L 4.2750 8.8196 125.4154 58.1712 42.0307 177.6710 858 T 4.8154 7.6065 106.5471 60.8344 70.4712 172.5293 859 S 4.9613 7.6855 115.4496 58.4449 66.8619 172.4438 860 G 4.4303 8.3829 106.3274 45.9486 0.0000 171.9718 861 A 5.3918 8.8369 120.7863 50.0032 22.7240 175.4685 862 V 5.0328 9.1823 120.5476 60.8552 35.1208 174.1855 863 W 5.4861 9.4650 135.0000 55.7987 34.2376 174.1678 864 V 3.9041 8.0168 124.5593 61.0103 35.0221 173.0666 865 Q 4.4652 7.9909 128.5646 54.1674 31.8478 174.9269 866 F 5.0123 8.6338 125.3147 55.8027 41.0369 176.7367 867 N 4.1780 8.4326 117.5973 55.3915 36.9247 175.7247 868 D 4.4770 7.9368 116.7770 53.3721 39.7660 177.1541 869 G 3.9632 8.2317 109.4731 45.2838 0.0000 174.0348 870 S 4.6701 8.7804 115.2099 58.3627 64.8561 173.1339 871 Q 5.1070 8.4830 117.6191 54.5249 32.9144 174.3268 872 L 4.9606 8.8795 121.7924 52.9629 45.4026 175.6838 873 V 4.9689 8.5425 121.9939 61.5222 34.1856 174.4015 874 M 5.0095 9.5035 127.0283 53.6403 36.0951 174.3771 875 Q 5.1912 8.7813 119.7312 54.2325 31.9284 174.5451 876 A 4.8442 9.2168 123.8577 50.5816 23.3058 174.8068 877 G 4.3875 8.2777 104.2697 44.9922 0.0000 172.7375 878 V 4.2039 8.4500 122.5579 62.1078 31.6255 176.2991 879 S 4.8175 9.0302 121.5234 58.7959 64.0703 174.0957 880 S 4.9020 7.5150 113.0390 57.3620 65.4633 174.2339 881 I 4.5500 8.8781 123.2688 59.6538 40.1633 174.2736 882 S 5.0080 8.9598 122.2694 56.9021 63.9872 172.1388 883 Y 4.7939 9.3513 130.0973 56.2905 40.7089 174.2548 884 T 4.7807 7.8262 123.3936 61.5146 70.1698 174.5959 885 S 4.0117 8.5547 121.7919 57.0981 63.1315 173.2785 886 P 4.1955 0.0000 0.0000 65.2187 31.1141 177.2304 887 D 4.5255 8.2296 116.3332 53.3375 39.3657 177.4311 888 G 3.9245 8.2229 109.0833 45.4153 0.0000 173.8475 889 Q 4.3163 8.3345 119.9279 55.8067 30.0495 175.0204 890 T 5.0965 8.4754 119.8645 62.1733 71.0934 173.9338 891 T 4.6030 9.2153 122.0812 61.7460 72.4546 172.6910 892 R 5.0630 8.4519 126.0800 54.8526 32.2589 174.5759 893 Y 4.7026 9.3960 124.2528 56.0348 41.0026 176.2913 894 G 4.2156 9.7797 114.2280 44.5554 0.0000 173.8784 895 E 3.9460 8.7394 119.4635 58.8205 29.6886 177.5027 896 N 5.0092 8.0814 113.9488 52.8980 38.8074 174.0480 897 E 4.7306 7.6727 117.4849 54.0822 31.7442 176.0360 898 K 4.1071 8.4619 123.4152 56.2635 33.0124 176.0626 899 L 4.1631 8.0438 125.6134 52.4484 43.2247 175.5453 900 P 4.2915 0.0000 0.0000 62.5155 33.2240 177.2925 901 E 3.8677 8.5704 118.9551 59.8235 29.0196 179.3049 902 Y 4.1134 7.7640 117.0882 59.9561 37.8957 178.3908 903 I 3.3830 6.5188 121.2825 63.7371 37.1990 178.1187 904 K 3.8000 7.4851 118.8583 59.6386 31.6609 179.3990 905 Q 3.9680 7.9460 117.1244 58.8715 28.9621 178.7430 906 K 4.1802 7.7814 119.1327 59.1619 32.0399 179.3964 907 L 3.9808 8.1381 119.7190 57.7993 41.1712 179.2737 908 Q 3.9864 8.3288 119.3322 58.7464 28.7048 177.9357 909 L 4.1530 7.6007 118.4379 56.6351 41.7403 178.1720 910 L 4.4180 7.8783 118.2327 54.9027 42.3312 177.1688 911 S 4.4068 7.1270 115.3916 59.1348 63.3101 174.0534 912 S 4.7605 8.9306 117.7030 57.7447 66.8758 173.2328 913 I 5.1548 8.3609 120.5760 59.4943 39.7430 175.0204 914 L 4.5812 8.5942 128.1145 53.0479 45.5963 175.0216 915 L 4.9558 8.2090 123.7466 53.1859 45.4282 175.4279 916 M 4.7650 8.9494 123.2275 53.7021 35.4915 173.8712 917 F 5.4451 8.7575 123.2799 54.3940 42.7070 175.0306 918 S 4.3621 8.9617 119.3563 58.5284 63.4750 174.1129 919 N 4.5817 8.6700 121.3283 53.7488 39.0014 173.8617 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 845 S 8.32 4.44 0.00 3.92 3.98 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 0.00 0.00 0.00 846 V 8.10 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 0.72 0.00 0.00 0.72 0.00 0.00 847 F 8.89 5.12 0.00 3.14 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 848 V 8.71 3.78 2.09 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 0.48 0.00 0.00 0.96 0.00 0.00 849 K 9.09 4.56 0.00 1.71 1.78 0.00 1.61 0.00 0.00 1.65 0.00 0.00 2.91 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.36 1.45 7.81 850 N 7.39 5.25 0.00 1.98 2.21 0.00 0.00 6.44 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 851 V 8.33 4.23 1.90 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 0.84 0.00 0.00 0.68 0.00 0.00 852 G 9.24 4.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 853 W 8.93 5.75 0.00 3.41 3.33 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 0.00 854 A 9.36 5.30 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 0.00 855 T 9.28 5.04 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 856 Q 8.68 4.66 0.00 2.02 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.91 0.00 0.00 0.00 0.00 0.00 2.29 2.29 0.00 857 L 8.82 4.28 0.00 1.59 1.66 0.86 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 858 T 7.61 4.82 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 859 S 7.69 4.96 0.00 3.98 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 0.00 860 G 8.38 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 861 A 8.84 5.39 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 0.00 862 V 9.18 5.03 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 1.07 0.00 0.00 0.99 0.00 0.00 863 W 9.46 5.49 0.00 3.28 2.98 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 0.00 0.00 0.00 864 V 8.02 3.90 1.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.72 0.00 0.00 865 Q 7.99 4.47 0.00 1.57 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.47 0.00 0.00 0.00 0.00 0.00 2.13 2.44 0.00 866 F 8.63 5.01 0.00 3.18 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 867 N 8.43 4.18 0.00 2.34 1.43 0.00 0.00 6.99 7.59 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 0.00 868 D 7.94 4.48 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 0.00 869 G 8.23 3.96 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 0.00 0.00 0.00 0.00 0.00 0.00 870 S 8.78 4.67 0.00 3.93 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 0.00 871 Q 8.48 5.11 0.00 2.07 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.55 6.72 0.00 0.00 0.00 0.00 0.00 2.45 2.53 0.00 872 L 8.88 4.96 0.00 1.57 1.58 1.15 0.90 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 0.00 873 V 8.54 4.97 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 1.15 0.00 0.00 874 M 9.50 5.01 0.00 1.95 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 2.55 2.53 0.00 875 Q 8.78 5.19 0.00 1.91 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.81 0.00 0.00 0.00 0.00 0.00 2.28 2.35 0.00 876 A 9.22 4.84 1.16 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 0.00 0.00 0.00 877 G 8.28 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 0.00 0.00 0.00 0.00 878 V 8.45 4.20 2.06 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 0.83 0.00 0.00 0.90 0.00 0.00 879 S 9.03 4.82 0.00 4.01 3.97 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 0.00 880 S 7.51 4.90 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 0.00 881 I 8.88 4.55 1.98 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.04 0.98 0.00 0.00 882 S 8.96 5.01 0.00 3.89 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 0.00 883 Y 9.35 4.79 0.00 3.18 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 0.00 884 T 7.83 4.78 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 1.11 0.00 0.00 885 S 8.55 4.01 0.00 3.97 3.93 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 0.00 886 P 0.00 4.20 0.00 2.07 2.09 0.00 3.74 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 2.05 2.09 0.00 887 D 8.23 4.53 0.00 2.74 2.75 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 0.00 888 G 8.22 3.92 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 0.00 0.00 0.00 889 Q 8.33 4.32 0.00 2.11 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.72 0.00 0.00 0.00 0.00 0.00 2.46 2.50 0.00 890 T 8.48 5.10 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 1.22 0.00 0.00 891 T 9.22 4.60 4.47 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 0.80 0.00 0.00 892 R 8.45 5.06 0.00 1.78 1.72 0.00 3.17 0.00 0.00 3.20 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.65 0.00 893 Y 9.40 4.70 0.00 2.92 2.84 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 0.00 894 G 9.78 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 0.00 0.00 0.00 0.00 895 E 8.74 3.95 0.00 2.18 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 2.34 0.00 896 N 8.08 5.01 0.00 2.75 2.81 0.00 0.00 6.78 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 0.00 897 E 7.67 4.73 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 2.27 2.24 0.00 898 K 8.46 4.11 0.00 1.71 1.71 0.00 1.75 0.00 0.00 1.69 0.00 0.00 2.98 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.37 1.43 7.81 899 L 8.04 4.16 0.00 1.44 1.16 0.75 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 900 P 0.00 4.29 0.00 1.65 2.01 0.00 2.77 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 1.57 0.00 901 E 8.57 3.87 0.00 1.99 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 2.36 2.30 0.00 902 Y 7.76 4.11 0.00 3.14 3.16 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 0.00 903 I 6.52 3.38 1.28 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.36 0.52 0.00 0.00 904 K 7.49 3.80 0.00 1.84 1.76 0.00 1.79 0.00 0.00 1.56 0.00 0.00 2.82 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.31 1.47 7.81 905 Q 7.95 3.97 0.00 2.02 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 7.00 0.00 0.00 0.00 0.00 0.00 2.38 2.72 0.00 906 K 7.78 4.18 0.00 1.89 1.89 0.00 1.77 0.00 0.00 1.87 0.00 0.00 3.06 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.52 7.81 907 L 8.14 3.98 0.00 1.81 1.67 0.81 1.11 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 0.00 908 Q 8.33 3.99 0.00 2.13 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.83 0.00 0.00 0.00 0.00 0.00 2.35 2.45 0.00 909 L 7.60 4.15 0.00 1.87 1.73 0.95 0.89 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 0.00 910 L 7.88 4.42 0.00 1.75 1.70 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 911 S 7.13 4.41 0.00 3.78 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 0.00 912 S 8.93 4.76 0.00 4.03 4.07 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 0.00 913 I 8.36 5.15 1.88 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.98 0.95 0.00 0.00 914 L 8.59 4.58 0.00 0.77 0.13 0.32 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 915 L 8.21 4.96 0.00 1.60 1.60 1.03 0.80 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 0.00 916 M 8.95 4.76 0.00 1.78 1.66 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.42 0.00 917 F 8.76 5.45 0.00 2.90 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 0.00 918 S 8.96 4.36 0.00 3.88 3.88 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 0.00 0.00 0.00 919 N 8.67 4.58 0.00 2.68 2.66 0.00 0.00 6.94 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00