NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4246 8.1627 120.6246 55.2136 34.0440 174.0937 2 Q 4.4217 8.5611 127.0693 55.9914 29.4822 173.2442 3 Y 5.3038 9.6455 123.4162 56.2656 42.9345 173.8473 4 K 5.1034 9.4734 121.2100 54.8285 36.5643 174.5925 5 L 4.8197 8.7250 126.4248 53.1225 45.2885 174.9147 6 I 4.4968 8.4494 126.9897 59.2883 39.9885 174.1178 7 L 4.5542 8.6548 129.4790 53.1671 44.3835 174.6101 8 N 5.1605 8.9768 124.5924 51.6668 41.2745 174.0227 9 G 4.4448 8.3030 109.5068 46.2317 0.0000 172.0260 10 K 4.4523 9.2551 118.7428 58.2781 33.1338 178.8931 11 T 4.1264 7.8432 114.2656 65.8861 69.0889 174.4279 12 L 4.6607 7.4014 120.5270 53.6095 45.1238 173.8253 13 K 4.8301 8.3557 121.6158 54.6886 36.5968 175.8475 14 G 3.9378 7.8191 107.2162 46.9234 0.0000 171.2814 15 E 5.2800 8.4810 118.1144 55.0594 33.5017 175.2121 16 T 4.8800 8.9509 113.1651 60.6765 73.0054 172.7227 17 T 5.4453 8.4109 117.3229 62.7962 72.7978 172.9953 18 T 4.7740 9.3394 118.7015 60.7974 71.9006 171.5780 19 E 5.3473 8.7854 124.6031 54.4034 31.7596 174.5283 20 A 4.8944 8.7906 127.2597 49.9522 22.4345 176.3851 21 V 3.7529 8.5430 118.6503 64.5762 31.7958 176.2862 22 D 4.8766 7.8401 119.3902 50.8690 43.3952 175.5128 23 A 3.2413 8.6303 120.5186 55.1292 18.0283 179.5649 24 A 3.8570 8.2530 119.1392 55.1474 18.4326 180.0869 25 T 3.6556 8.1838 114.2996 66.7054 68.4585 176.8618 26 A 3.4788 7.6486 122.7343 54.7844 18.1604 179.2728 27 E 3.3527 7.9635 118.0345 58.9964 29.4046 179.0106 28 K 3.7437 7.6724 118.7981 59.3092 32.6087 178.5912 29 V 3.7201 7.7829 118.7701 66.2645 31.4751 178.0116 30 F 4.7099 8.0430 117.6365 60.7698 38.5367 177.8869 31 K 4.3584 8.3902 117.5062 59.1745 31.7990 178.8639 32 Q 4.0810 7.8489 119.5689 59.3223 29.0460 177.3921 33 Y 3.9649 8.1035 116.0910 59.0933 39.1216 175.8918 34 F 5.3620 8.2126 117.0531 57.1658 38.3502 174.6083 35 N 5.0993 8.2986 119.6948 54.2001 40.0211 176.5525 36 D 4.7757 7.8953 114.1871 52.8584 41.1148 176.2442 37 N 4.2284 8.7186 119.3479 54.6229 37.1824 176.4129 38 G 5.0496 7.0456 116.8621 46.6494 0.0000 174.1974 39 V 3.6068 8.4093 119.7735 65.1952 31.3979 177.8770 40 D 4.3311 7.2729 116.4916 54.0981 39.9397 173.2384 41 G 4.0601 7.8645 105.4982 44.6068 0.0000 173.4227 42 E 4.5596 8.6922 121.3034 55.3632 30.3842 175.8337 43 W 4.8473 9.1463 127.2640 56.9743 30.3099 175.8545 44 T 5.0048 9.0061 118.6544 62.3903 72.8934 172.2778 45 Y 5.0938 8.5531 123.4719 56.2681 42.4281 174.0220 46 D 4.5226 8.2146 126.4549 52.1703 42.7533 176.6059 47 D 3.9376 8.1526 124.5620 55.9270 39.6667 178.6671 48 A 4.0289 7.7859 121.2537 54.3380 18.4484 177.4887 49 T 4.4325 7.3339 107.3138 60.4131 68.7929 173.4049 50 K 4.0322 7.6780 118.1989 58.0576 30.4801 174.3120 51 T 5.2971 7.5329 113.4265 61.9028 72.5430 174.2159 52 F 5.5240 9.5025 124.3580 56.2824 42.3161 174.9597 53 T 4.7866 9.0710 118.3079 61.8522 72.4075 172.8967 54 V 4.4070 8.5084 126.9506 61.1470 34.2637 174.4381 55 T 4.8678 8.3009 123.3637 61.4594 72.2069 173.9587 56 E 4.2079 8.8659 125.6700 56.6402 29.0789 177.1754 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 2.15 1.99 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.38 0.00 2 Q 8.56 4.42 0.00 2.15 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.19 6.71 0.00 0.00 0.00 0.00 0.00 2.37 2.59 0.00 3 Y 9.65 5.30 0.00 3.18 3.37 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 4 K 9.47 5.10 0.00 1.91 1.68 0.00 1.58 0.00 0.00 1.57 0.00 0.00 2.77 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.30 1.52 7.81 5 L 8.73 4.82 0.00 0.27 0.72 0.23 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 6 I 8.45 4.50 1.73 0.00 0.00 0.79 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 0.53 0.79 0.00 0.00 7 L 8.65 4.55 0.00 1.13 1.39 0.57 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.98 5.16 0.00 2.59 2.61 0.00 0.00 6.34 7.28 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 9 G 8.30 4.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 K 9.26 4.45 0.00 1.72 1.86 0.00 1.71 0.00 0.00 1.69 0.00 0.00 2.77 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.39 1.53 7.81 11 T 7.84 4.13 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 1.23 0.00 0.00 12 L 7.40 4.66 0.00 1.64 1.46 0.98 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 13 K 8.36 4.83 0.00 1.57 1.57 0.00 1.87 0.00 0.00 1.67 0.00 0.00 2.70 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.37 1.39 7.81 14 G 7.82 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.48 5.28 0.00 1.75 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.22 0.00 16 T 8.95 4.88 4.33 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 1.27 0.00 0.00 17 T 8.41 5.45 4.33 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 1.35 0.00 0.00 18 T 9.34 4.77 4.14 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 0.00 0.00 0.00 0.76 0.00 0.00 19 E 8.79 5.35 0.00 2.03 1.82 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 2.21 2.50 0.00 20 A 8.79 4.89 1.15 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 21 V 8.54 3.75 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 0.85 0.00 0.00 0.95 0.00 0.00 22 D 7.84 4.88 0.00 2.87 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 23 A 8.63 3.24 1.31 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 24 A 8.25 3.86 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 25 T 8.18 3.66 4.23 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 1.13 0.00 0.00 26 A 7.65 3.48 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 E 7.96 3.35 0.00 1.83 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 1.74 1.79 0.00 28 K 7.67 3.74 0.00 1.74 1.87 0.00 1.80 0.00 0.00 1.55 0.00 0.00 2.88 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.37 1.35 7.81 29 V 7.78 3.72 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.87 0.00 0.00 30 F 8.04 4.71 0.00 3.27 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 31 K 8.39 4.36 0.00 1.78 1.77 0.00 1.20 0.00 0.00 1.21 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.91 0.70 7.81 32 Q 7.85 4.08 0.00 2.39 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.92 0.00 0.00 0.00 0.00 0.00 2.33 2.36 0.00 33 Y 8.10 3.96 0.00 1.93 1.53 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 0.00 0.00 0.00 0.00 34 F 8.21 5.36 0.00 3.36 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 35 N 8.30 5.10 0.00 2.91 3.26 0.00 0.00 5.61 8.08 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 36 D 7.90 4.78 0.00 2.81 2.87 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 37 N 8.72 4.23 0.00 2.89 3.05 0.00 0.00 6.32 7.36 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 38 G 7.05 5.05 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 0.00 0.00 0.00 39 V 8.41 3.61 2.15 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 0.96 0.00 0.00 0.93 0.00 0.00 40 D 7.27 4.33 0.00 2.74 2.83 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 0.00 0.00 0.00 41 G 7.86 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 42 E 8.69 4.56 0.00 2.14 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 43 W 9.15 4.85 0.00 3.26 3.31 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 44 T 9.01 5.00 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 1.25 0.00 0.00 45 Y 8.55 5.09 0.00 2.77 2.76 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 0.00 46 D 8.21 4.52 0.00 2.30 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 0.00 0.00 0.00 47 D 8.15 3.94 0.00 2.88 2.95 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 0.00 0.00 0.00 48 A 7.79 4.03 1.23 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 0.00 0.00 49 T 7.33 4.43 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 1.08 0.00 0.00 50 K 7.68 4.03 0.00 1.85 1.69 0.00 1.80 0.00 0.00 1.89 0.00 0.00 2.90 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.29 1.27 7.81 51 T 7.53 5.30 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 1.19 0.00 0.00 52 F 9.50 5.52 0.00 2.96 2.96 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 0.00 0.00 0.00 53 T 9.07 4.79 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 1.11 0.00 0.00 54 V 8.51 4.41 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 0.64 0.00 0.00 -0.67 0.00 0.00 55 T 8.30 4.87 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 1.17 0.00 0.00 56 E 8.87 4.21 0.00 1.83 1.87 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 2.53 2.25 0.00