NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4180 8.1627 120.3257 55.5660 32.7093 175.4924 2 L 4.7114 8.1281 117.1058 52.9837 42.8832 174.9159 3 Q 5.1656 7.3529 117.0205 55.8672 30.2855 173.1319 4 K 4.0858 7.2608 124.0554 59.3053 33.6676 177.2868 5 K 4.6360 7.7794 118.8785 58.3453 32.8466 178.2362 6 I 4.1091 7.5025 120.7331 62.9899 37.9696 177.3007 7 E 3.9098 7.7712 117.4390 58.5117 29.3740 179.0600 8 E 3.8814 7.8208 119.0871 59.4520 29.7540 178.8946 9 I 3.4311 7.0671 116.9302 62.8981 37.9973 177.5852 10 A 4.3125 7.6818 121.0310 55.2494 18.4047 179.2638 11 A 4.1399 7.8008 118.0256 54.3005 18.8609 178.2753 12 K 4.2590 7.7497 117.2572 56.9182 33.8225 176.3891 13 Y 4.9895 7.2567 116.1982 57.3546 40.3866 176.0094 14 K 4.3588 8.6081 121.5631 57.2271 33.3983 177.3734 15 H 4.2812 8.2749 111.8322 56.6075 31.7651 175.1630 16 S 4.1439 8.6494 122.5883 61.9724 63.2832 177.6270 17 V 3.6255 8.0210 118.7788 66.0161 31.2633 177.8462 18 V 3.4823 7.9791 117.9789 65.5165 31.0344 177.9152 19 K 4.1052 8.0616 119.5145 59.5404 32.1450 178.4998 20 K 4.1867 8.1094 119.6384 59.7778 32.1593 177.7344 21 C 4.2430 8.3479 116.3277 60.6261 41.3905 176.7794 22 C 4.2723 8.4963 119.3473 59.3721 42.9338 175.0452 23 Y 3.8557 7.8857 118.0912 61.2318 37.8220 178.0034 24 D 4.6711 8.5926 119.6591 57.3384 40.8852 178.7504 25 G 4.1962 8.3738 106.0916 48.3621 0.0000 175.4215 26 A 4.2091 8.3357 123.7549 54.5116 18.1352 178.4421 27 C 4.6011 8.1855 113.0352 59.4373 28.7024 173.7004 28 V 3.5131 6.5994 119.1372 59.8729 32.3550 175.6451 29 N 4.3682 8.7439 120.6378 55.7822 38.3857 174.1146 30 N 4.5754 7.6483 116.6995 53.8845 45.7800 173.9592 31 D 5.0608 7.6169 117.7815 52.5176 43.1441 174.3257 32 E 3.4654 8.1339 112.3838 60.4434 30.0048 175.7998 33 T 4.0172 7.7418 122.9180 62.8439 67.1610 174.8398 34 C 4.4209 8.1390 124.1756 58.3806 34.5597 174.0667 35 E 3.4488 8.2159 125.6784 59.1941 29.5159 178.7661 36 Q 4.0043 8.0368 117.2707 59.1678 28.9567 178.3268 37 R 4.0321 7.6982 117.3775 59.6607 30.0979 178.0086 38 A 3.8231 7.6706 118.6824 53.3867 18.2391 177.1168 39 A 4.3764 7.7124 127.0788 51.9757 22.8170 177.1882 40 R 4.3387 7.7107 111.2147 55.5613 33.1823 173.4604 41 I 4.1779 8.8687 124.5858 60.7305 37.1062 175.5760 42 S 4.7810 8.0279 125.7188 57.7607 62.8690 174.7708 43 L 4.5673 9.1983 117.0125 54.7659 42.3535 176.9049 44 G 4.3754 7.5207 107.4381 43.1149 0.0000 172.1738 45 P 4.1103 0.0000 0.0000 65.7667 31.6564 178.6117 46 R 3.8623 8.0182 116.5873 58.6034 28.8111 178.9203 47 C 4.2822 7.8040 119.0078 60.1372 41.8020 175.1846 48 I 3.7787 7.6329 120.3438 64.9485 36.8003 178.0725 49 K 3.9297 7.8469 117.8998 58.5279 32.1462 179.0627 50 A 3.8953 7.9085 122.1969 54.7733 18.2778 179.5453 51 F 4.2805 8.5863 112.7610 60.4499 38.0548 177.5629 52 T 3.1325 5.7900 116.5803 65.8521 68.0353 175.9095 53 E 3.8337 7.7888 120.7961 59.6609 29.7911 178.2063 54 C 4.2607 8.4739 116.5310 60.1262 41.3450 175.3034 55 C 4.8923 8.5304 121.6547 58.3643 44.3955 175.8344 56 V 3.5911 7.7966 120.2079 65.9302 31.2398 178.4207 57 V 3.5959 8.0993 112.3113 64.4603 31.3937 178.5083 58 A 4.0294 8.1840 120.3556 54.9433 18.0979 179.6360 59 S 4.0508 8.0638 112.0721 61.7576 62.2614 176.3546 60 Q 4.0749 8.0187 119.5536 58.4951 28.5675 178.1315 61 L 4.1675 7.9264 120.0008 56.8324 41.7706 178.5516 62 R 4.3951 8.0742 113.3719 56.0849 31.2245 177.0607 63 A 4.6040 7.5031 123.6263 50.3042 17.1116 175.2167 64 N 4.3162 7.1640 128.2853 53.5730 42.5487 173.3316 65 I 4.7444 7.1580 118.0688 61.4190 39.9328 175.0222 66 S 4.7790 8.1374 113.4377 58.6543 64.2319 176.1082 67 H 4.6019 7.7233 121.2795 53.8409 31.3815 174.4902 68 K 3.9412 8.9457 113.9906 59.6973 31.9478 177.5757 69 D 4.2991 8.0847 117.3641 58.3902 41.4091 177.1867 70 M 4.1607 8.1613 119.0278 57.1719 32.0952 177.3890 71 Q 3.9405 8.3986 122.5369 59.5736 29.7649 177.7104 72 L 4.5832 7.9265 116.7986 54.6870 43.6558 178.1759 73 G 4.3149 8.2779 111.3984 46.3971 0.0000 173.1141 74 R 4.8830 8.1257 123.2751 55.8642 30.8321 175.8419 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 M 8.16 4.42 0.00 2.13 2.09 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.59 0.00 2 L 8.13 4.71 0.00 1.68 1.69 0.98 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 3 Q 7.35 5.17 0.00 2.18 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 6.74 0.00 0.00 0.00 0.00 0.00 2.16 2.10 0.00 4 K 7.26 4.09 0.00 1.79 1.80 0.00 1.71 0.00 0.00 1.85 0.00 0.00 3.17 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.43 1.41 7.81 5 K 7.78 4.64 0.00 1.99 2.02 0.00 1.69 0.00 0.00 1.76 0.00 0.00 2.91 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.35 7.81 6 I 7.50 4.11 1.80 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 1.67 1.20 0.87 0.00 0.00 7 E 7.77 3.91 0.00 2.19 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 0.00 2.33 2.48 0.00 8 E 7.82 3.88 0.00 2.11 2.33 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 2.35 2.21 0.00 9 I 7.07 3.43 1.86 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.99 0.88 0.00 0.00 10 A 7.68 4.31 1.36 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 0.00 0.00 11 A 7.80 4.14 1.36 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 0.00 0.00 12 K 7.75 4.26 0.00 1.79 1.82 0.00 1.08 0.00 0.00 1.52 0.00 0.00 2.97 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.25 1.23 7.81 13 Y 7.26 4.99 0.00 3.25 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 14 K 8.61 4.36 0.00 1.92 1.97 0.00 1.69 0.00 0.00 1.76 0.00 0.00 3.06 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.51 1.59 7.81 15 H 8.27 4.28 0.00 3.23 3.24 0.00 5.86 0.00 0.00 0.00 0.00 6.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 S 8.65 4.14 0.00 3.91 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 17 V 8.02 3.63 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 1.00 0.00 0.00 0.98 0.00 0.00 18 V 7.98 3.48 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 -0.37 0.00 0.00 0.82 0.00 0.00 19 K 8.06 4.11 0.00 2.19 1.94 0.00 1.90 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.60 1.73 7.81 20 K 8.11 4.19 0.00 1.99 1.96 0.00 1.56 0.00 0.00 1.58 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.71 7.81 21 C 8.35 4.24 0.00 3.14 3.23 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 0.00 22 C 8.50 4.27 0.00 3.31 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 23 Y 7.89 3.86 0.00 3.29 3.03 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 24 D 8.59 4.67 0.00 2.70 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.37 4.20 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 0.00 26 A 8.34 4.21 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 27 C 8.19 4.60 0.00 3.10 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 28 V 6.60 3.51 2.29 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 0.77 0.00 0.00 1.03 0.00 0.00 29 N 8.74 4.37 0.00 2.71 2.96 0.00 0.00 6.74 7.99 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 30 N 7.65 4.58 0.00 2.61 2.74 0.00 0.00 6.77 8.48 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 31 D 7.62 5.06 0.00 2.65 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 32 E 8.13 3.47 0.00 2.02 1.92 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 2.34 2.31 0.00 33 T 7.74 4.02 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 1.23 0.00 0.00 34 C 8.14 4.42 0.00 3.26 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 35 E 8.22 3.45 0.00 1.16 1.42 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 1.76 1.58 0.00 36 Q 8.04 4.00 0.00 2.02 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.85 0.00 0.00 0.00 0.00 0.00 2.42 2.55 0.00 37 R 7.70 4.03 0.00 2.10 2.16 0.00 3.36 0.00 0.00 3.23 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.83 0.00 38 A 7.67 3.82 1.28 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 0.00 0.00 39 A 7.71 4.38 1.24 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 0.00 0.00 0.00 40 R 7.71 4.34 0.00 1.76 1.83 0.00 3.23 0.00 0.00 3.15 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.41 0.00 41 I 8.87 4.18 2.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.86 1.00 0.00 0.00 42 S 8.03 4.78 0.00 3.94 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 43 L 9.20 4.57 0.00 1.58 1.67 0.85 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 44 G 7.52 4.38 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 0.00 45 P 0.00 4.11 0.00 2.25 2.29 0.00 3.70 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.99 0.00 46 R 8.02 3.86 0.00 1.86 2.14 0.00 3.08 0.00 0.00 3.22 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.54 0.00 47 C 7.80 4.28 0.00 3.18 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 48 I 7.63 3.78 2.07 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.39 0.86 0.00 0.00 49 K 7.85 3.93 0.00 1.69 1.78 0.00 1.64 0.00 0.00 1.77 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.38 7.81 50 A 7.91 3.90 1.03 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 0.00 0.00 51 F 8.59 4.28 0.00 3.43 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 T 5.79 3.13 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 1.00 0.00 0.00 53 E 7.79 3.83 0.00 2.10 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 0.00 2.34 2.43 0.00 54 C 8.47 4.26 0.00 3.22 3.34 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 55 C 8.53 4.89 0.00 3.25 3.54 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 56 V 7.80 3.59 2.36 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 0.92 0.00 0.00 0.90 0.00 0.00 57 V 8.10 3.60 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 0.73 0.00 0.00 1.01 0.00 0.00 58 A 8.18 4.03 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 59 S 8.06 4.05 0.00 4.03 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 60 Q 8.02 4.07 0.00 2.07 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.77 0.00 0.00 0.00 0.00 0.00 2.39 2.39 0.00 61 L 7.93 4.17 0.00 1.96 1.76 1.02 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 62 R 8.07 4.40 0.00 1.97 2.14 0.00 3.07 0.00 0.00 3.25 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.69 0.00 63 A 7.50 4.60 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 64 N 7.16 4.32 0.00 2.65 2.78 0.00 0.00 7.13 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 65 I 7.16 4.74 1.96 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 1.42 1.05 0.93 0.00 0.00 66 S 8.14 4.78 0.00 3.77 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.72 4.60 0.00 3.14 2.97 0.00 5.78 0.00 0.00 0.00 0.00 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 K 8.95 3.94 0.00 1.84 1.86 0.00 1.73 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.50 1.47 7.81 69 D 8.08 4.30 0.00 2.72 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 70 M 8.16 4.16 0.00 2.08 1.99 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.82 2.55 0.00 71 Q 8.40 3.94 0.00 2.05 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.55 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 72 L 7.93 4.58 0.00 1.82 1.58 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 73 G 8.28 4.31 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 0.00 74 R 8.13 4.88 0.00 1.93 1.94 0.00 3.19 0.00 0.00 3.14 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.60 0.00