NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5222 8.2893 118.1937 54.9645 32.7526 175.1878 2 V 4.2787 7.6019 115.9757 59.8480 32.1560 173.7916 3 K 4.2045 8.2165 119.8080 57.4225 34.8732 177.6515 4 V 3.9901 8.7951 121.4400 61.7033 31.9742 175.0542 5 K 4.8927 8.6567 128.5031 56.4978 32.7001 177.1349 6 F 4.8986 9.2756 120.1148 56.7987 43.5964 172.8223 7 K 4.6782 8.5092 116.7788 55.6592 35.4883 174.7171 8 Y 4.3177 8.7439 121.6601 57.0679 42.0604 173.1835 9 K 3.6638 8.2124 118.0124 57.2649 31.4818 174.7882 10 G 3.8029 8.1647 103.4116 46.9311 0.0000 173.2768 11 E 4.5052 8.1096 119.7509 54.2799 33.0579 173.1399 12 E 4.5240 8.3624 120.8101 56.1438 30.5660 175.9412 13 K 4.4990 8.7289 125.8021 54.6282 36.0243 174.4917 14 E 5.3222 8.8062 125.6386 54.6009 32.2534 175.4328 15 V 4.5170 8.8202 124.0107 61.1025 35.0082 174.0079 16 D 4.9680 8.6678 126.7595 53.2212 42.6549 176.8664 17 T 3.8405 8.7627 114.2537 64.8787 68.6479 176.0064 18 S 4.0609 8.5552 116.2123 60.7728 62.8770 175.3898 19 K 4.3768 8.3199 118.7706 56.5022 32.6772 176.3464 20 I 4.3349 7.7285 121.1488 61.0438 37.7142 175.2459 21 K 4.4300 8.8221 126.3435 57.8879 33.7128 176.1399 22 K 4.8250 7.6595 116.1431 55.5524 36.1239 174.7381 23 V 5.3204 8.4598 123.8647 60.2281 34.6089 173.9334 24 W 5.0964 9.1272 119.6437 55.9001 32.2847 173.2069 25 R 4.6380 8.6291 119.6306 54.6071 30.2581 178.6216 26 V 3.9993 8.1717 127.4601 61.0091 30.2964 176.6682 27 G 4.1237 8.1370 114.4528 47.3617 0.0000 172.9741 28 K 4.1142 8.8489 118.5987 58.5603 33.6444 177.3619 29 M 4.6529 7.7399 117.5598 53.3033 35.0723 175.7582 30 V 4.1477 8.4078 122.4452 62.6546 32.9529 174.9013 31 S 4.8595 8.6380 123.3106 56.1981 65.4817 173.1084 32 F 5.4384 8.6474 117.8502 55.3607 41.9272 173.1681 33 T 5.2068 9.2357 109.9817 60.2272 71.3871 172.8933 34 Y 5.3159 8.0886 121.6578 55.3587 42.0708 173.3550 35 D 5.0336 8.9866 119.8433 52.6251 43.8356 175.5620 36 D 4.7108 9.0689 123.3667 52.8187 42.7740 175.2153 37 N 4.1560 10.0698 126.3453 54.1563 36.3926 174.4484 38 G 4.1466 8.9348 108.2648 46.7924 0.0000 175.2143 39 K 4.3201 7.8831 118.0815 56.1082 33.9741 177.5382 40 T 4.1238 8.0432 116.7244 64.7692 70.6966 174.0652 41 G 3.7680 6.3491 108.2704 46.4766 0.0000 172.0313 42 R 5.1632 8.7583 121.0629 54.2519 32.3855 175.0583 43 G 3.4656 8.1813 112.2398 44.3510 0.0000 171.1707 44 A 4.7890 7.7201 119.2099 51.2883 22.0900 175.6111 45 V 4.5189 8.5931 118.2130 61.9412 35.9317 173.2514 46 S 4.9501 8.5142 119.8297 56.9822 64.5711 175.0763 47 E 3.8975 9.0751 124.6274 59.5493 29.4215 179.7159 48 K 3.8806 8.1938 116.0197 59.2854 32.3143 176.6348 49 D 4.7878 8.3925 117.9822 52.7714 39.6265 175.9488 50 A 4.5027 7.9302 125.2907 50.4118 18.5495 176.4650 51 P 4.3871 0.0000 0.0000 63.1271 33.3234 176.7514 52 K 3.7511 8.6640 120.4438 60.1774 32.0071 178.4109 53 E 3.9174 8.1352 118.5840 59.0928 29.5494 178.2965 54 L 3.7659 7.7679 119.8690 57.9725 42.1234 178.7011 55 L 3.9186 7.6291 118.4433 57.8430 41.4692 178.8233 56 D 4.3048 8.4732 118.1045 57.7121 40.6171 178.3485 57 M 4.0368 7.9759 118.7874 58.4470 32.0991 178.6174 58 L 3.6788 7.9854 119.6848 57.4318 42.0668 178.9234 59 A 3.9790 8.0421 121.4981 55.0057 18.4756 179.4456 60 R 3.8373 7.6612 114.6165 59.5476 29.2216 178.5828 61 A 3.9771 7.4935 121.2865 54.8139 18.4341 179.1772 62 E 3.8814 8.7576 117.5619 59.4613 29.5677 179.2231 63 R 3.8847 8.1140 117.0654 59.1986 30.2399 178.1807 64 E 4.0876 8.1343 117.8245 59.3829 29.6865 178.7689 65 K 4.1167 8.1277 117.0184 59.1222 32.2803 177.7504 66 K 4.3191 8.3590 122.0247 56.4933 32.3480 176.3877 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 8.29 4.52 0.00 2.14 2.22 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.53 0.00 2 V 7.60 4.28 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 0.66 0.00 0.00 0.91 0.00 0.00 3 K 8.22 4.20 0.00 1.86 1.87 0.00 1.58 0.00 0.00 1.64 0.00 0.00 2.72 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.41 1.46 7.81 4 V 8.80 3.99 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 0.56 0.00 0.00 0.65 0.00 0.00 5 K 8.66 4.89 0.00 1.74 1.90 0.00 1.86 0.00 0.00 1.77 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.48 1.47 7.81 6 F 9.28 4.90 0.00 3.04 3.02 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 7 K 8.51 4.68 0.00 1.75 1.72 0.00 1.60 0.00 0.00 1.64 0.00 0.00 2.76 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.36 1.43 7.81 8 Y 8.74 4.32 0.00 2.71 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.21 3.66 0.00 1.95 1.91 0.00 1.61 0.00 0.00 1.69 0.00 0.00 2.88 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.42 1.56 7.81 10 G 8.16 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 0.00 0.00 0.00 11 E 8.11 4.51 0.00 1.88 1.72 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 2.16 2.21 0.00 12 E 8.36 4.52 0.00 1.97 1.78 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 2.36 2.23 0.00 13 K 8.73 4.50 0.00 1.21 0.74 0.00 1.31 0.00 0.00 1.53 0.00 0.00 2.83 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.15 1.35 7.81 14 E 8.81 5.32 0.00 1.87 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 2.29 2.25 0.00 15 V 8.82 4.52 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 0.89 0.00 0.00 0.94 0.00 0.00 16 D 8.67 4.97 0.00 2.86 2.52 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 0.00 17 T 8.76 3.84 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 1.16 0.00 0.00 18 S 8.56 4.06 0.00 3.99 4.08 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 19 K 8.32 4.38 0.00 2.06 2.21 0.00 1.75 0.00 0.00 1.95 0.00 0.00 2.98 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.45 7.81 20 I 7.73 4.33 1.84 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.63 0.91 0.00 0.00 21 K 8.82 4.43 0.00 1.72 1.92 0.00 1.72 0.00 0.00 1.61 0.00 0.00 2.94 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.36 1.42 7.81 22 K 7.66 4.83 0.00 2.01 1.96 0.00 1.89 0.00 0.00 1.80 0.00 0.00 2.84 0.00 0.00 2.64 0.00 0.00 0.00 0.00 1.35 1.44 7.81 23 V 8.46 5.32 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 0.90 0.00 0.00 0.90 0.00 0.00 24 W 9.13 5.10 0.00 3.35 3.27 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 25 R 8.63 4.64 0.00 1.78 1.96 0.00 3.55 0.00 0.00 3.35 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 26 V 8.17 4.00 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 0.75 0.00 0.00 1.04 0.00 0.00 27 G 8.14 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 K 8.85 4.11 0.00 1.76 1.87 0.00 1.73 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.46 7.81 29 M 7.74 4.65 0.00 1.91 1.90 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.44 0.00 30 V 8.41 4.15 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 0.91 0.00 0.00 0.96 0.00 0.00 31 S 8.64 4.86 0.00 2.72 3.29 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 32 F 8.65 5.44 0.00 3.06 2.80 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 33 T 9.24 5.21 4.26 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 1.49 0.00 0.00 34 Y 8.09 5.32 0.00 3.22 3.32 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 0.00 0.00 0.00 0.00 35 D 8.99 5.03 0.00 2.66 2.68 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 0.00 0.00 0.00 0.00 36 D 9.07 4.71 0.00 2.90 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 N 10.07 4.16 0.00 2.99 2.94 0.00 0.00 6.55 7.03 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 38 G 8.93 4.15 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 0.00 0.00 0.00 39 K 7.88 4.32 0.00 1.99 1.95 0.00 1.37 0.00 0.00 1.69 0.00 0.00 3.10 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.52 1.46 7.81 40 T 8.04 4.12 4.16 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 1.11 0.00 0.00 41 G 6.35 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 0.00 0.00 0.00 42 R 8.76 5.16 0.00 1.89 1.93 0.00 3.29 0.00 0.00 3.29 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.74 0.00 43 G 8.18 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 0.00 0.00 0.00 44 A 7.72 4.79 1.06 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 0.00 0.00 45 V 8.59 4.52 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 1.11 0.00 0.00 46 S 8.51 4.95 0.00 4.00 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 47 E 9.08 3.90 0.00 2.06 2.04 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 2.41 2.40 0.00 48 K 8.19 3.88 0.00 1.86 1.97 0.00 1.52 0.00 0.00 1.76 0.00 0.00 3.09 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.42 1.46 7.81 49 D 8.39 4.79 0.00 2.75 2.73 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 0.00 0.00 0.00 50 A 7.93 4.50 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 P 0.00 4.39 0.00 2.26 2.20 0.00 3.81 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 2.07 2.04 0.00 52 K 8.66 3.75 0.00 1.82 1.86 0.00 1.71 0.00 0.00 1.73 0.00 0.00 2.89 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.50 1.52 7.81 53 E 8.14 3.92 0.00 2.00 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 2.33 2.32 0.00 54 L 7.77 3.77 0.00 1.64 1.72 0.29 0.63 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 55 L 7.63 3.92 0.00 1.86 1.68 0.93 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 56 D 8.47 4.30 0.00 2.90 2.64 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 57 M 7.98 4.04 0.00 2.01 1.98 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.65 0.00 58 L 7.99 3.68 0.00 1.69 1.81 0.92 0.99 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 59 A 8.04 3.98 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 60 R 7.66 3.84 0.00 2.01 2.21 0.00 2.78 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.66 0.00 61 A 7.49 3.98 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 62 E 8.76 3.88 0.00 2.05 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.37 0.00 63 R 8.11 3.88 0.00 1.87 1.98 0.00 3.23 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 1.67 1.74 0.00 64 E 8.13 4.09 0.00 2.04 2.22 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 2.34 2.37 0.00 65 K 8.13 4.12 0.00 1.92 1.89 0.00 1.87 0.00 0.00 1.77 0.00 0.00 3.09 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.51 1.63 7.81 66 K 8.36 4.32 0.00 1.76 1.72 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.06 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.54 7.81