NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4318 8.1885 115.4148 57.8174 64.6038 174.4371 3 A 3.8619 8.5307 123.4946 54.3934 18.1296 178.3255 4 Q 3.9807 8.3524 117.8721 59.5624 29.5590 177.1998 5 V 3.6047 7.6479 118.7689 66.1288 31.5693 177.6690 6 M 4.0520 7.9853 117.6447 58.6219 32.0333 178.2521 7 L 4.0316 8.3245 119.5389 57.7680 41.7637 179.1633 8 E 3.9875 8.6212 119.0110 59.6544 29.4358 179.3851 9 E 3.9901 8.3704 118.4716 59.4294 29.4953 179.3513 10 M 3.8722 8.0526 118.5267 58.3077 32.0161 178.5265 11 A 4.1630 8.1902 120.9799 55.3175 18.5632 179.5818 12 R 3.8618 8.1897 117.1790 59.3816 30.1115 178.5049 13 K 3.7828 8.0052 119.3212 59.7573 32.1733 178.2456 14 Y 4.1781 7.6006 116.5108 61.0082 37.7340 178.4701 15 A 3.6431 8.2481 121.7675 55.2108 18.5390 179.6544 16 I 3.6037 8.0987 118.5712 64.7180 37.2045 178.4355 17 N 4.2659 8.2707 117.0116 56.0567 38.2318 177.2965 18 A 3.4928 8.2011 122.4215 55.0131 18.2481 179.8866 19 V 3.5060 7.5706 116.7896 65.7998 31.5854 177.9722 20 K 3.8295 8.0358 119.1079 59.6572 32.0786 178.5583 21 A 3.9635 7.9028 120.8894 54.9924 18.3592 178.9078 22 D 4.3004 8.3134 116.8650 57.7971 41.1384 178.9686 23 K 4.0971 8.1063 117.4091 59.2406 32.1200 178.7619 24 E 4.2229 8.0941 117.4180 57.1785 29.4453 177.8585 25 G 3.8010 7.7931 106.7297 45.8837 0.0000 174.0725 26 N 4.6577 7.9099 119.3675 51.5177 38.4881 174.8788 27 A 4.0341 8.2842 129.7359 54.8268 18.6295 178.6089 28 E 3.8422 8.0610 117.2594 59.5438 29.9165 178.5061 29 E 4.0358 8.3618 118.4311 58.5354 29.6875 178.2329 30 A 3.8577 7.9130 121.1849 55.2309 18.4201 179.5541 31 I 3.8511 8.0517 118.3274 64.8814 37.3171 178.6354 32 T 3.8321 8.2330 116.8779 67.0225 68.3408 176.3966 33 N 4.2921 8.0424 118.0643 56.2688 38.5223 177.1701 34 Y 3.9821 8.0938 118.6271 61.0803 37.9895 178.8905 35 K 4.0383 8.4299 119.6374 59.2704 32.0792 179.6494 36 K 3.6279 7.7958 118.3875 59.0256 31.7568 179.1589 37 A 4.0748 7.7991 120.9905 55.2990 18.3660 179.4968 38 I 3.7356 7.8502 118.2523 64.6567 37.3559 178.0487 39 E 3.8707 8.1620 119.8015 59.5317 29.4640 179.1559 40 V 3.6410 7.7980 118.0891 65.9817 31.6008 178.0109 41 L 3.8509 8.5289 119.0660 57.4936 41.4379 179.3039 42 A 4.0316 8.6371 121.3529 54.9139 18.1834 179.4586 43 Q 3.8702 7.9451 117.7504 59.3704 29.0918 178.4465 44 L 3.9952 7.8051 119.9886 57.6894 41.3020 179.6594 45 V 3.7784 7.8396 118.0785 66.2844 31.2919 178.2046 46 S 4.1273 7.8571 113.3374 61.6843 62.7357 176.5165 47 L 3.8502 7.8301 120.6485 56.7620 41.8650 177.6114 48 Y 4.9538 8.0704 116.4927 56.8613 39.0239 177.5047 49 R 3.9646 7.7853 121.9939 59.3502 30.3133 176.4642 50 D 4.7657 8.1359 113.9983 53.9036 40.9596 176.2718 51 G 4.0567 7.8775 110.9541 44.2487 0.0000 175.1178 52 S 3.9287 8.3509 113.5056 61.2954 63.5392 176.0961 53 T 3.7603 7.7252 118.2877 65.4672 68.2504 176.2281 54 A 3.9824 7.3235 122.7701 55.1502 18.2299 179.4653 55 A 3.9266 7.7690 118.6977 55.3430 18.5486 179.5277 56 I 3.6661 7.4895 116.5855 63.9501 38.0630 177.4817 57 Y 4.4226 7.5704 117.5167 61.3339 37.7590 178.5955 58 E 4.0063 8.3937 119.3787 59.2461 29.5815 178.9709 59 Q 3.8986 8.2293 119.7610 59.7641 29.0957 178.6771 60 M 3.6993 8.1097 119.4094 57.9340 31.8087 178.6671 61 I 3.7752 7.8883 120.2469 64.7299 37.3755 178.2040 62 N 4.3197 8.0581 117.0082 56.1904 38.3760 177.3188 63 E 3.8856 8.0749 119.9986 59.7391 29.5676 179.1471 64 Y 4.1593 7.7499 116.6390 60.9747 37.8003 178.5188 65 K 4.0033 8.4380 119.7970 59.5556 31.9669 179.6473 66 R 3.9083 8.0903 118.4293 59.0630 29.8657 179.0444 67 R 3.8375 7.7549 118.1617 59.0881 30.0531 178.3415 68 I 3.6546 7.5790 119.7221 64.6460 36.9090 178.1779 69 E 4.0412 7.6554 118.0731 59.2061 29.2014 179.3955 70 V 3.7219 7.5044 118.3280 66.1636 31.6964 178.2565 71 L 4.0345 8.2386 118.9693 57.4109 41.4934 179.1421 72 K 3.8927 8.5833 120.2466 59.5995 31.8396 177.8455 73 E 4.3507 7.7289 115.6472 57.3242 29.7240 177.3079 74 L 4.3836 7.7039 118.6868 55.3885 42.4770 176.7981 75 I 4.2035 7.2731 115.8016 60.9519 37.6594 174.8945 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 2 S 8.19 4.43 0.00 4.04 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 3 A 8.53 3.86 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 Q 8.35 3.98 0.00 1.71 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.86 0.00 0.00 0.00 0.00 0.00 2.41 2.11 0.00 5 V 7.65 3.60 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 0.94 0.00 0.00 0.91 0.00 0.00 6 M 7.99 4.05 0.00 2.18 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 2.60 2.58 0.00 7 L 8.32 4.03 0.00 1.95 1.71 0.98 1.07 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 8 E 8.62 3.99 0.00 2.22 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 0.00 2.51 2.56 0.00 9 E 8.37 3.99 0.00 2.17 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 2.32 2.47 0.00 10 M 8.05 3.87 0.00 2.11 2.28 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.87 2.52 0.00 11 A 8.19 4.16 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 12 R 8.19 3.86 0.00 2.06 1.95 0.00 3.15 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.70 0.00 13 K 8.01 3.78 0.00 1.80 1.60 0.00 1.52 0.00 0.00 1.33 0.00 0.00 2.81 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.21 1.35 7.81 14 Y 7.60 4.18 0.00 3.20 3.04 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 15 A 8.25 3.64 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.10 3.60 2.02 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 1.52 0.96 0.88 0.00 0.00 17 N 8.27 4.27 0.00 2.93 2.82 0.00 0.00 6.95 6.98 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 18 A 8.20 3.49 0.15 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 19 V 7.57 3.51 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 1.12 0.00 0.00 1.12 0.00 0.00 20 K 8.04 3.83 0.00 1.93 1.89 0.00 1.67 0.00 0.00 1.62 0.00 0.00 3.00 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.41 1.45 7.81 21 A 7.90 3.96 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 22 D 8.31 4.30 0.00 2.97 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 23 K 8.11 4.10 0.00 1.90 1.87 0.00 1.77 0.00 0.00 1.72 0.00 0.00 3.07 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.51 1.71 7.81 24 E 8.09 4.22 0.00 2.09 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 2.34 2.43 0.00 25 G 7.79 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 26 N 7.91 4.66 0.00 2.86 2.72 0.00 0.00 7.10 8.66 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 27 A 8.28 4.03 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 28 E 8.06 3.84 0.00 2.10 1.95 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 2.37 2.42 0.00 29 E 8.36 4.04 0.00 2.11 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 0.00 2.36 2.40 0.00 30 A 7.91 3.86 1.49 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 0.00 0.00 31 I 8.05 3.85 2.03 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.88 0.95 0.00 0.00 32 T 8.23 3.83 4.34 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 1.16 0.00 0.00 33 N 8.04 4.29 0.00 2.79 2.99 0.00 0.00 7.10 7.53 0.00 0.00 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 Y 8.09 3.98 0.00 3.09 2.85 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 0.00 0.00 0.00 35 K 8.43 4.04 0.00 1.90 1.82 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.68 7.81 36 K 7.80 3.63 0.00 1.02 0.74 0.00 1.07 0.00 0.00 1.31 0.00 0.00 2.81 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.31 1.07 7.81 37 A 7.80 4.07 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 0.00 0.00 0.00 0.00 0.00 38 I 7.85 3.74 2.08 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 1.58 0.88 0.95 0.00 0.00 39 E 8.16 3.87 0.00 2.09 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 0.00 2.28 2.30 0.00 40 V 7.80 3.64 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 1.05 0.00 0.00 1.13 0.00 0.00 41 L 8.53 3.85 0.00 1.94 1.71 1.15 0.66 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 42 A 8.64 4.03 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 43 Q 7.95 3.87 0.00 2.19 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.74 0.00 0.00 0.00 0.00 0.00 2.34 2.41 0.00 44 L 7.81 4.00 0.00 1.36 0.82 0.57 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 45 V 7.84 3.78 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 1.10 0.00 0.00 1.13 0.00 0.00 46 S 7.86 4.13 0.00 3.99 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 L 7.83 3.85 0.00 1.17 0.13 0.86 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 48 Y 8.07 4.95 0.00 3.17 2.97 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 49 R 7.79 3.96 0.00 1.90 2.02 0.00 3.25 0.00 0.00 3.24 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.67 0.00 50 D 8.14 4.77 0.00 2.73 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 51 G 7.88 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 0.00 0.00 0.00 0.00 52 S 8.35 3.93 0.00 3.98 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 53 T 7.73 3.76 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 0.83 0.00 0.00 54 A 7.32 3.98 1.54 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 0.00 0.00 55 A 7.77 3.93 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 56 I 7.49 3.67 1.79 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 1.62 1.21 0.78 0.00 0.00 57 Y 7.57 4.42 0.00 3.26 2.90 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 58 E 8.39 4.01 0.00 2.05 2.02 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 2.39 2.50 0.00 59 Q 8.23 3.90 0.00 2.17 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.29 2.37 0.00 60 M 8.11 3.70 0.00 1.69 2.11 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.85 0.00 61 I 7.89 3.78 2.04 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.91 0.94 0.00 0.00 62 N 8.06 4.32 0.00 2.84 2.83 0.00 0.00 7.10 7.70 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 63 E 8.07 3.89 0.00 1.77 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.44 0.00 64 Y 7.75 4.16 0.00 3.14 2.90 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 65 K 8.44 4.00 0.00 1.98 1.85 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.68 7.81 66 R 8.09 3.91 0.00 1.99 1.93 0.00 3.09 0.00 0.00 3.07 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.83 0.00 67 R 7.75 3.84 0.00 1.76 1.53 0.00 3.12 0.00 0.00 3.15 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.52 0.00 68 I 7.58 3.65 1.99 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.33 0.92 0.00 0.00 69 E 7.66 4.04 0.00 2.03 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 2.57 2.45 0.00 70 V 7.50 3.72 2.20 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 1.03 0.00 0.00 0.92 0.00 0.00 71 L 8.24 4.03 0.00 1.88 1.75 1.10 0.85 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 72 K 8.58 3.89 0.00 1.95 1.98 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.44 1.50 7.81 73 E 7.73 4.35 0.00 1.98 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 0.00 2.51 2.49 0.00 74 L 7.70 4.38 0.00 1.74 1.72 0.94 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 75 I 7.27 4.20 1.88 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 1.17 0.66 0.92 0.00 0.00