NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 773 M 4.4691 8.3049 118.7933 54.5609 34.7099 176.2434 774 R 4.2188 7.6123 121.1554 55.5480 28.7670 175.7804 775 D 4.6634 7.5697 120.5290 56.1808 42.7008 178.1685 776 E 4.0243 8.0363 117.6748 58.8639 29.8052 178.8978 777 R 3.7956 7.9172 119.5187 59.4230 30.2898 177.8270 778 L 3.9457 7.9650 119.5150 58.4184 42.0717 178.8566 779 S 4.1187 7.8140 113.1221 61.0455 62.2559 176.0043 780 K 3.9529 8.6009 122.7975 59.5059 31.9840 178.7552 781 I 3.7161 7.7968 120.0048 64.6277 37.1233 178.3516 782 I 3.7998 7.8341 120.4918 64.4579 36.8975 178.4224 783 S 4.3590 7.8229 114.6805 61.3000 62.3003 176.2167 784 M 4.1305 8.3512 121.5473 58.3605 31.5989 178.5724 785 F 4.3164 8.4870 120.8822 61.2900 39.1036 177.2919 786 Q 3.8543 8.2344 117.6781 58.5041 28.4542 178.2491 787 A 3.9673 7.8833 121.9600 55.4226 18.4175 179.0405 788 H 3.9143 8.1895 116.6489 59.4432 29.8689 177.4247 789 I 3.5473 7.1811 121.1264 64.5414 37.0021 178.6570 790 R 4.0517 8.1074 118.9227 59.1379 29.8282 179.3928 791 G 3.5934 8.3142 105.7418 47.7499 0.0000 175.0037 792 Y 3.9386 8.1063 121.8543 60.5339 38.6412 178.0572 793 L 4.1359 7.8684 118.5873 58.0155 42.1789 179.3701 794 I 3.8836 7.6716 119.2122 64.7385 36.8777 178.7504 795 R 3.9314 7.9658 118.6367 59.0258 29.5566 179.0664 796 K 3.9415 7.8162 118.6678 59.4562 32.4154 178.4496 797 A 4.1745 8.0192 119.9271 54.4362 17.8761 178.5882 798 Y 4.0232 7.6915 117.3866 60.9474 38.5429 178.3930 799 K 4.2616 7.9789 121.2609 58.5043 32.4434 178.6310 800 K 3.9413 7.9356 119.6544 59.1564 32.2800 178.4427 801 L 3.9036 7.5737 121.0187 58.1065 41.9581 178.9680 802 Q 3.9038 7.5189 117.4442 58.6170 28.5934 178.2838 803 D 4.3105 7.7918 120.1238 57.4839 40.8072 178.8015 804 Q 4.0008 8.1502 118.5468 58.8274 28.1687 178.7616 805 R 3.8333 7.8517 119.3596 59.2744 30.0129 178.6309 806 I 3.9198 7.3501 119.3988 63.7275 37.1563 178.2319 807 G 3.6282 7.9124 106.7534 47.8852 0.0000 175.3820 808 L 3.9292 8.1139 123.6443 57.7207 42.2730 179.0831 809 S 4.0915 7.7052 114.4167 61.7425 62.7990 176.9689 810 V 3.6008 7.7529 120.7476 65.8872 31.3294 178.2475 811 I 3.6609 7.6187 119.4927 64.5333 37.1173 178.4025 812 Q 4.0007 8.2999 119.1647 58.9652 28.6673 178.9516 813 R 3.8853 7.8575 119.2492 59.5917 30.1202 178.4001 814 N 4.3980 8.0351 115.8104 56.3358 38.4937 177.5812 815 I 3.8438 7.7533 121.0530 64.4457 37.1529 178.7381 816 R 3.9910 8.0617 118.8716 59.0201 29.7662 179.2956 817 K 3.9431 7.9712 118.2069 58.9750 32.1470 178.9895 818 W 4.2052 8.3624 128.7358 60.5396 30.3618 177.8442 819 L 3.4854 7.9453 117.3988 57.7961 41.4918 179.3437 820 V 3.6520 7.5851 117.9485 66.0181 31.2843 177.8136 821 L 3.9151 7.9827 120.0689 58.0617 41.6174 179.0514 822 R 3.9742 7.3820 116.8278 58.0573 30.0146 177.2701 823 N 4.7723 7.5233 114.4418 52.0914 39.5056 173.9732 824 W 4.9607 7.7361 130.8590 57.2152 31.9237 176.8366 825 Q 3.9204 8.9579 125.0971 59.0269 28.2949 179.0531 826 W 3.6538 6.7839 119.2446 58.9649 28.9089 178.3272 827 W 4.2148 7.7291 128.1092 60.2816 30.2061 178.1074 828 K 3.9393 8.5705 118.9743 59.4566 31.2986 179.0910 829 L 3.8476 7.6816 119.3932 57.9916 42.2639 178.2528 830 Y 4.2338 7.5924 119.1519 60.6727 38.7822 177.7339 831 S 3.8195 7.5703 118.4455 62.0769 62.6862 177.7386 832 K 4.2678 7.2079 122.3642 57.0460 31.4480 179.5565 833 V 4.4847 7.7241 119.8485 63.5816 34.0208 177.4885 834 K 3.5879 7.6654 120.7064 58.7983 32.2868 176.8965 835 P 4.1479 0.0000 0.0000 65.5189 31.1862 177.5241 836 L 4.1072 7.2366 113.8890 56.8488 40.2309 177.0087 837 L 4.2394 7.5346 125.1971 55.1343 41.6811 176.1575 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 773 M 8.30 4.47 0.00 2.05 1.92 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.14 0.00 774 R 7.61 4.22 0.00 1.85 1.94 0.00 3.32 0.00 0.00 3.23 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.72 0.00 775 D 7.57 4.66 0.00 2.68 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 0.00 776 E 8.04 4.02 0.00 2.20 2.21 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 2.49 2.36 0.00 777 R 7.92 3.80 0.00 1.94 1.96 0.00 3.25 0.00 0.00 3.27 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.75 0.00 778 L 7.96 3.95 0.00 1.79 1.83 0.91 0.81 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 0.00 779 S 7.81 4.12 0.00 4.05 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 0.00 780 K 8.60 3.95 0.00 1.91 1.95 0.00 1.71 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.50 7.81 781 I 7.80 3.72 2.06 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 0.91 0.91 0.00 0.00 782 I 7.83 3.80 2.04 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.23 1.03 0.00 0.00 783 S 7.82 4.36 0.00 4.16 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 0.00 784 M 8.35 4.13 0.00 2.16 2.18 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 2.84 2.58 0.00 785 F 8.49 4.32 0.00 3.13 3.26 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 0.00 786 Q 8.23 3.85 0.00 2.35 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.57 0.00 0.00 0.00 0.00 0.00 2.39 2.57 0.00 787 A 7.88 3.97 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 0.00 788 H 8.19 3.91 0.00 3.28 3.15 0.00 5.79 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 789 I 7.18 3.55 1.89 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.04 0.76 0.00 0.00 790 R 8.11 4.05 0.00 1.99 1.97 0.00 3.12 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.76 0.00 791 G 8.31 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 0.00 792 Y 8.11 3.94 0.00 3.20 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 0.00 793 L 7.87 4.14 0.00 1.73 1.79 0.91 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 794 I 7.67 3.88 1.87 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 1.72 1.20 0.93 0.00 0.00 795 R 7.97 3.93 0.00 1.82 1.88 0.00 3.02 0.00 0.00 2.99 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.68 0.00 796 K 7.82 3.94 0.00 1.69 2.12 0.00 1.68 0.00 0.00 1.69 0.00 0.00 3.17 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.53 1.54 7.81 797 A 8.02 4.17 1.41 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 0.00 0.00 0.00 0.00 0.00 0.00 798 Y 7.69 4.02 0.00 3.08 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 0.00 799 K 7.98 4.26 0.00 1.87 1.78 0.00 1.82 0.00 0.00 1.69 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.47 1.30 7.81 800 K 7.94 3.94 0.00 1.84 1.95 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.86 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.61 1.47 7.81 801 L 7.57 3.90 0.00 1.84 1.42 0.91 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 802 Q 7.52 3.90 0.00 1.98 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.59 0.00 0.00 0.00 0.00 0.00 1.96 1.88 0.00 803 D 7.79 4.31 0.00 2.73 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 0.00 804 Q 8.15 4.00 0.00 2.24 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.79 0.00 0.00 0.00 0.00 0.00 2.35 2.45 0.00 805 R 7.85 3.83 0.00 1.95 2.04 0.00 3.03 0.00 0.00 3.13 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 806 I 7.35 3.92 2.03 0.00 0.00 0.83 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 0.50 0.89 0.00 0.00 807 G 7.91 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 0.00 808 L 8.11 3.93 0.00 1.73 1.65 0.91 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 809 S 7.71 4.09 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 0.00 810 V 7.75 3.60 2.21 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 1.01 0.00 0.00 0.99 0.00 0.00 811 I 7.62 3.66 1.97 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.02 0.88 0.00 0.00 812 Q 8.30 4.00 0.00 2.07 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.36 0.00 813 R 7.86 3.89 0.00 1.90 2.05 0.00 3.07 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 814 N 8.04 4.40 0.00 2.83 2.81 0.00 0.00 7.07 7.86 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 0.00 815 I 7.75 3.84 1.92 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.61 1.09 0.00 0.00 816 R 8.06 3.99 0.00 2.15 1.98 0.00 3.13 0.00 0.00 3.17 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.82 0.00 817 K 7.97 3.94 0.00 1.97 1.82 0.00 1.63 0.00 0.00 1.51 0.00 0.00 2.85 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.62 1.56 7.81 818 W 8.36 4.21 0.00 3.28 3.47 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 0.00 819 L 7.95 3.49 0.00 1.77 1.61 0.96 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 820 V 7.59 3.65 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 0.86 0.00 0.00 0.92 0.00 0.00 821 L 7.98 3.92 0.00 1.55 1.56 0.87 0.33 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 0.00 822 R 7.38 3.97 0.00 1.67 1.76 0.00 3.36 0.00 0.00 3.14 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.81 0.00 823 N 7.52 4.77 0.00 2.69 2.85 0.00 0.00 7.10 7.94 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 0.00 824 W 7.74 4.96 0.00 3.44 3.39 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 0.00 825 Q 8.96 3.92 0.00 1.89 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.68 0.00 0.00 0.00 0.00 0.00 2.43 2.30 0.00 826 W 6.78 3.65 0.00 1.78 2.38 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 0.00 827 W 7.73 4.21 0.00 3.98 3.60 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 0.00 0.00 0.00 0.00 828 K 8.57 3.94 0.00 1.92 1.81 0.00 1.72 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.59 1.78 7.81 829 L 7.68 3.85 0.00 1.43 1.74 0.82 0.50 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 0.00 830 Y 7.59 4.23 0.00 3.05 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 0.00 831 S 7.57 3.82 0.00 3.85 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 0.00 832 K 7.21 4.27 0.00 1.80 1.68 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.39 1.31 7.81 833 V 7.72 4.48 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 nan 0.00 0.00 0.96 0.00 0.00 834 K 7.67 3.59 0.00 1.27 1.50 0.00 1.55 0.00 0.00 1.56 0.00 0.00 2.64 0.00 0.00 2.49 0.00 0.00 0.00 0.00 1.29 1.18 7.81 835 P 0.00 4.15 0.00 2.01 2.05 0.00 3.56 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.99 0.00 836 L 7.24 4.11 0.00 1.78 1.75 0.88 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 837 L 7.53 4.24 0.00 1.81 1.58 0.87 0.85 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