NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4095 8.3049 120.3265 55.5161 33.0013 174.9239 2 E 4.1983 7.5665 121.6529 54.2214 33.0312 174.8001 3 L 3.9626 9.1413 121.0003 59.0677 42.5392 179.1567 4 S 4.1976 7.9863 114.5738 61.1870 63.0130 175.9822 5 N 4.2899 8.0923 119.7616 56.6696 38.8169 176.6588 6 E 4.0072 8.2756 119.0992 59.2643 29.5872 178.7530 7 L 4.2512 7.6688 122.4849 57.3591 42.0679 179.1751 8 K 4.0129 7.9984 118.6126 59.0513 31.9071 179.4891 9 V 3.5865 7.6203 118.5691 65.9102 31.2455 177.9494 10 E 3.8698 8.1466 117.4331 59.3760 29.3366 179.0540 11 R 3.8863 7.7214 119.9003 59.1935 29.9702 178.6371 12 I 3.7035 7.9671 118.6600 64.2807 37.1775 178.0240 13 R 4.0284 8.4767 119.1936 59.0953 30.0708 177.7517 14 L 4.4242 8.0441 115.4234 53.2336 43.3298 176.7318 15 S 3.6308 7.6382 110.2065 58.6761 60.5197 169.5422 16 L 4.7323 7.7019 120.8057 52.4215 44.3068 177.3041 17 T 4.3468 8.1705 113.3146 60.9271 71.5296 175.8645 18 A 4.0035 8.3371 123.7193 55.0115 18.4907 180.0896 19 K 3.8388 7.9239 117.7377 59.6983 32.4607 178.8664 20 S 4.0674 8.3178 113.7447 61.3877 62.2463 176.3027 21 V 3.5721 7.9104 120.7031 65.9131 31.2983 177.8393 22 A 3.9170 8.5053 120.8679 55.2201 17.9896 179.5353 23 E 3.9418 8.1070 116.0728 59.5669 29.6287 179.1703 24 E 4.1255 8.0474 117.5021 59.7142 29.6287 179.0227 25 M 4.2717 8.4852 118.5093 56.5816 32.0316 177.6975 26 G 3.9324 8.7861 106.2379 45.5472 0.0000 172.6301 27 I 4.6586 7.2737 110.6954 57.8304 40.7909 175.5997 28 S 4.4031 9.1934 117.3574 58.2633 64.6455 176.0317 29 R 3.9641 8.4618 122.9572 59.4851 29.9727 179.3771 30 Q 4.0242 8.0657 117.4970 59.1516 28.5173 178.7759 31 Q 4.0201 7.9692 117.5391 58.7766 28.9544 178.0535 32 L 4.0969 7.6597 121.3630 58.4461 42.1484 178.8703 33 C 4.1673 8.1794 116.6540 62.7174 27.7602 175.5669 34 N 4.3250 7.7810 117.7578 56.6777 38.8156 176.6673 35 I 3.8617 7.5862 121.1201 64.4964 36.9864 178.3024 36 E 3.9790 8.1156 117.7031 59.2997 29.4636 177.6711 37 Q 4.3846 7.8732 115.3804 55.6399 28.9378 176.1476 38 S 4.2978 7.7637 113.7189 58.1017 63.5721 173.3267 39 E 4.4115 8.5677 119.7050 55.5378 30.6145 176.8477 40 T 3.1083 8.4024 113.3514 62.0409 69.5305 170.8658 41 A 4.4432 8.1474 122.1805 50.8390 20.0742 176.2446 42 P 4.5739 0.0000 0.0000 62.4968 33.7490 178.2147 43 V 3.7220 8.2929 112.0631 64.3052 31.4017 179.0298 44 V 3.6069 7.7719 117.8880 66.0364 31.3665 178.0971 45 V 3.6657 7.7792 117.4241 65.9722 31.6027 177.9130 46 K 4.0067 8.0281 117.8444 59.5953 31.6985 178.6456 47 Y 3.9724 8.6000 120.2088 60.7919 38.8689 178.2394 48 I 3.9078 8.1423 120.5481 64.4707 37.2736 178.1826 49 A 4.0587 8.4084 121.8092 55.1099 17.8767 179.4518 50 F 3.8391 7.8012 118.1447 61.4151 39.7324 177.0067 51 L 4.0901 7.6641 118.5795 57.8056 41.3407 179.4933 52 R 3.8647 7.9085 118.3047 59.3982 29.8198 178.4025 53 S 3.9591 7.7271 111.7172 60.4593 62.2869 175.2098 54 K 4.2947 7.6010 119.2635 55.8427 31.9993 177.1150 55 G 3.8377 8.3858 107.8173 45.7165 0.0000 174.1085 56 V 3.7423 7.5247 119.1980 62.2936 32.6493 177.6647 57 D 4.7654 8.4384 127.9106 53.1407 35.5569 176.5881 58 L 4.0633 7.7951 128.0915 58.8563 42.8157 177.4637 59 N 4.4428 8.2841 116.4003 56.1937 37.2032 176.9021 60 A 4.1868 8.3257 123.2624 54.4426 17.8899 179.3536 61 L 3.8162 7.7409 118.5301 58.5536 42.2992 179.3885 62 F 4.0843 8.1927 117.1698 60.4969 38.5904 177.4346 63 D 4.4746 8.2041 117.9757 57.3431 40.6337 178.5192 64 R 4.0417 7.8485 118.5737 59.3639 30.1504 178.3530 65 I 3.8307 7.1372 117.8771 63.3665 37.5256 176.9864 66 I 3.9209 7.0068 111.2606 61.1031 38.3545 174.6957 67 V 3.1884 8.2747 125.3744 61.8366 31.7157 171.7252 68 N 4.2577 8.6061 119.8306 53.0270 38.8743 175.2245 69 K 4.0175 8.4183 118.9348 56.5934 31.5030 176.6724 70 L 4.3944 8.2771 125.3481 54.7306 41.7537 175.1463 71 E 4.6554 8.4567 120.4030 57.7487 35.4105 176.4311 72 H 4.0721 7.7829 114.2342 55.6363 26.7127 173.6507 73 H 4.5653 7.9232 119.9076 55.5567 30.2324 174.8711 74 H 4.8295 8.2197 118.1793 55.7501 30.7383 172.5937 75 H 4.5224 7.7244 120.2877 55.2097 30.9737 173.9087 76 H 4.3744 7.0507 118.1941 55.3957 29.1114 175.6625 77 H 4.1834 8.9987 118.3481 56.6405 28.5225 175.1877 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 8.30 4.41 0.00 2.02 2.11 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 2.50 2.57 0.00 2 E 7.57 4.20 0.00 2.09 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 3 L 9.14 3.96 0.00 1.76 1.66 1.01 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 4 S 7.99 4.20 0.00 3.91 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 5 N 8.09 4.29 0.00 2.83 2.93 0.00 0.00 6.98 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 E 8.28 4.01 0.00 2.29 2.19 0.00 0.00 0.00 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 2.57 0.00 7 L 7.67 4.25 0.00 1.92 1.81 0.94 0.81 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 8 K 8.00 4.01 0.00 2.03 1.83 0.00 1.72 0.00 0.00 1.57 0.00 0.00 2.90 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.45 1.62 7.81 9 V 7.62 3.59 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 1.00 0.00 0.00 0.99 0.00 0.00 10 E 8.15 3.87 0.00 2.24 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 0.00 2.39 2.31 0.00 11 R 7.72 3.89 0.00 1.85 2.09 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 12 I 7.97 3.70 1.93 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 1.40 0.76 0.91 0.00 0.00 13 R 8.48 4.03 0.00 1.83 1.95 0.00 3.24 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 14 L 8.04 4.42 0.00 1.72 1.68 0.91 1.13 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 15 S 7.64 3.63 0.00 3.90 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 16 L 7.70 4.73 0.00 1.64 1.54 0.91 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 17 T 8.17 4.35 4.24 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 1.21 0.00 0.00 18 A 8.34 4.00 1.33 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 0.00 0.00 19 K 7.92 3.84 0.00 1.83 1.81 0.00 1.73 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.51 1.49 7.81 20 S 8.32 4.07 0.00 3.91 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 21 V 7.91 3.57 2.14 0.00 0.00 0.00 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 0.95 0.00 0.00 22 A 8.51 3.92 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 23 E 8.11 3.94 0.00 1.96 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 2.35 2.47 0.00 24 E 8.05 4.13 0.00 2.03 2.01 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 2.44 2.49 0.00 25 M 8.49 4.27 0.00 1.95 2.23 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 2.63 2.78 0.00 26 G 8.79 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 0.00 0.00 0.00 27 I 7.27 4.66 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 1.42 0.78 0.92 0.00 0.00 28 S 9.19 4.40 0.00 3.84 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.46 3.96 0.00 1.85 1.98 0.00 3.13 0.00 0.00 3.34 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.72 0.00 30 Q 8.07 4.02 0.00 2.06 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.90 0.00 0.00 0.00 0.00 0.00 2.45 2.40 0.00 31 Q 7.97 4.02 0.00 2.20 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 7.06 0.00 0.00 0.00 0.00 0.00 2.37 2.42 0.00 32 L 7.66 4.10 0.00 1.70 1.84 0.92 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 33 C 8.18 4.17 0.00 3.19 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 34 N 7.78 4.32 0.00 2.74 2.99 0.00 0.00 7.26 7.38 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 35 I 7.59 3.86 2.04 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 1.52 0.90 0.91 0.00 0.00 36 E 8.12 3.98 0.00 2.11 2.01 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 2.31 2.33 0.00 37 Q 7.87 4.38 0.00 2.06 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.93 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 38 S 7.76 4.30 0.00 4.00 4.01 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 39 E 8.57 4.41 0.00 2.07 1.99 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 2.18 2.21 0.00 40 T 8.40 3.11 4.25 0.00 0.00 0.00 0.00 0.00 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 41 A 8.15 4.44 1.27 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 0.00 0.00 42 P 0.00 4.57 0.00 2.30 2.20 0.00 3.72 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 43 V 8.29 3.72 2.12 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 0.87 0.00 0.00 0.94 0.00 0.00 44 V 7.77 3.61 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 1.16 0.00 0.00 0.93 0.00 0.00 45 V 7.78 3.67 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.96 0.00 0.00 46 K 8.03 4.01 0.00 2.08 1.91 0.00 1.76 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.50 1.65 7.81 47 Y 8.60 3.97 0.00 3.09 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 48 I 8.14 3.91 2.17 0.00 0.00 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 1.67 1.34 1.07 0.00 0.00 49 A 8.41 4.06 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 50 F 7.80 3.84 0.00 2.91 2.92 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 51 L 7.66 4.09 0.00 1.90 1.74 0.98 0.67 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 52 R 7.91 3.86 0.00 1.93 2.07 0.00 3.10 0.00 0.00 3.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00 53 S 7.73 3.96 0.00 3.67 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 K 7.60 4.29 0.00 1.84 1.75 0.00 1.72 0.00 0.00 1.46 0.00 0.00 2.47 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.29 1.48 7.81 55 G 8.39 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 0.00 0.00 0.00 56 V 7.52 3.74 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 0.83 0.00 0.00 0.94 0.00 0.00 57 D 8.44 4.77 0.00 2.93 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 58 L 7.80 4.06 0.00 1.86 1.80 1.13 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 59 N 8.28 4.44 0.00 3.08 3.10 0.00 0.00 6.15 7.18 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 60 A 8.33 4.19 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 61 L 7.74 3.82 0.00 1.76 1.76 0.84 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 62 F 8.19 4.08 0.00 3.16 3.12 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 63 D 8.20 4.47 0.00 2.88 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 64 R 7.85 4.04 0.00 1.89 2.06 0.00 3.30 0.00 0.00 3.22 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.70 0.00 65 I 7.14 3.83 2.02 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.75 0.92 0.00 0.00 66 I 7.01 3.92 1.91 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 1.48 0.62 0.98 0.00 0.00 67 V 8.27 3.19 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.95 0.00 0.00 68 N 8.61 4.26 0.00 2.74 2.79 0.00 0.00 6.98 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 K 8.42 4.02 0.00 1.73 1.78 0.00 1.73 0.00 0.00 1.74 0.00 0.00 3.06 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.43 1.42 7.81 70 L 8.28 4.39 0.00 1.75 1.69 0.94 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 71 E 8.46 4.66 0.00 2.14 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 0.00 2.21 2.26 0.00 72 H 7.78 4.07 0.00 3.28 3.41 0.00 5.69 0.00 0.00 0.00 0.00 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 7.92 4.57 0.00 3.27 3.16 0.00 5.73 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 H 8.22 4.83 0.00 3.25 3.34 0.00 5.57 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 H 7.72 4.52 0.00 2.96 3.15 0.00 5.73 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 H 7.05 4.37 0.00 2.96 3.17 0.00 5.98 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 H 9.00 4.18 0.00 3.11 3.29 0.00 5.93 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00