NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4488 8.1627 120.6274 55.2147 34.1134 174.0323 2 Q 4.5229 8.5652 126.5253 55.9890 29.3475 173.2976 3 Y 5.3271 9.6070 123.4598 56.2890 42.9729 173.8418 4 K 5.0661 9.4136 121.0954 54.8893 36.5938 174.6067 5 L 4.8873 8.7697 125.8834 53.1045 45.5065 174.9914 6 I 4.6782 8.3005 126.0810 59.2423 40.5761 174.0180 7 L 4.5520 8.7304 129.3176 53.2022 44.1850 174.5687 8 N 5.1407 8.6365 124.3111 51.5248 41.7362 174.4319 9 G 4.2451 7.8429 108.3426 46.8145 0.0000 172.4037 10 K 4.6268 9.6036 117.7847 56.4318 33.6741 177.3966 11 T 4.5039 7.8400 113.5469 63.7661 70.7009 174.0687 12 L 4.6805 7.5013 120.4105 53.4621 45.1112 174.3374 13 K 4.7729 8.6921 122.8568 54.4311 36.3377 175.9708 14 G 3.9847 7.6323 107.5678 47.0372 0.0000 171.0113 15 E 5.3141 8.4431 118.0675 55.1498 33.5793 175.0880 16 T 4.9156 9.0084 113.1952 60.7399 73.0798 172.5991 17 T 5.4732 8.4328 116.9059 62.7682 72.7632 173.0618 18 T 4.7205 9.4144 118.5469 60.6937 71.9566 171.9421 19 E 5.2102 8.7793 124.2692 54.4797 31.6673 174.3167 20 A 4.9139 8.8890 128.0624 49.8403 22.2406 176.2982 21 V 3.7368 8.4899 118.4565 64.6338 31.9984 176.2179 22 D 4.8186 7.8281 118.0877 51.9307 45.4356 175.2020 23 A 3.3771 8.7051 123.2038 54.9939 18.0624 179.7803 24 A 3.8580 7.7686 118.6591 55.4485 18.4038 180.0527 25 T 3.6830 7.6126 113.6000 66.5679 68.5841 176.7260 26 A 3.4745 7.5822 122.7143 54.9146 18.1802 179.2862 27 E 3.2901 7.8716 117.7809 58.9561 29.6281 179.0368 28 K 3.7673 7.8528 119.7756 59.2385 32.3655 178.9198 29 V 3.5181 7.8039 118.8543 66.2325 31.3981 178.0428 30 F 4.7874 7.8724 117.4856 60.7358 38.8702 177.7414 31 K 4.2137 8.5689 117.9760 58.8360 31.5435 179.5275 32 Q 4.1159 7.8608 118.3088 59.1367 28.7602 177.7412 33 Y 3.9319 8.1739 116.4379 59.8972 38.0251 176.9988 34 F 5.1258 8.2476 117.4551 56.9128 39.9132 176.6268 35 N 4.4721 8.5090 120.6390 56.1133 38.5257 173.6873 36 D 4.8073 7.7460 116.3063 52.5944 47.3800 174.9603 37 N 4.2437 9.1516 115.1933 53.8990 36.5898 175.5690 38 G 3.9472 8.7531 103.7341 46.1605 0.0000 176.0844 39 V 3.5728 8.1934 119.6570 66.1533 31.7208 177.3860 40 D 4.4069 8.1902 116.1905 54.8443 39.5006 173.2733 41 G 3.9848 7.8958 104.4222 45.1771 0.0000 173.6983 42 E 4.4551 8.9154 121.4642 55.9560 30.6982 175.4543 43 W 5.2642 8.9902 125.9634 55.7164 31.2253 175.5858 44 T 4.9900 9.0055 118.9521 62.3326 72.8835 172.2857 45 Y 5.1021 8.4938 123.5763 56.1953 42.9784 173.2730 46 D 4.5113 8.2022 126.0777 52.4173 42.9166 176.6153 47 D 3.8952 8.4458 123.5427 56.1001 41.5893 177.8188 48 A 3.9990 7.7878 120.3615 54.3351 18.3973 177.3691 49 T 4.4330 7.3318 107.5348 60.3130 68.7610 173.3670 50 K 4.0394 7.9289 118.4277 57.9311 30.5100 174.0912 51 T 5.2687 7.6227 113.7386 61.9118 72.3952 173.8714 52 F 5.4368 9.6339 124.4368 56.3492 42.0143 174.9514 53 T 4.9351 9.0754 118.3171 61.7165 72.5594 173.0094 54 V 4.4909 8.4555 125.5755 61.2143 34.5353 174.3582 55 T 5.0053 8.4116 123.4845 61.5524 72.7815 173.9298 56 E 4.2130 8.4588 123.9568 56.6817 29.1277 176.8106 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 4.45 0.00 2.10 1.99 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.13 0.00 2 Q 8.57 4.52 0.00 2.16 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.15 6.71 0.00 0.00 0.00 0.00 0.00 2.37 2.60 0.00 3 Y 9.61 5.33 0.00 3.17 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 4 K 9.41 5.07 0.00 1.93 1.69 0.00 1.59 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.30 1.53 7.81 5 L 8.77 4.89 0.00 0.27 0.62 0.06 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 6 I 8.30 4.68 1.72 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 1.02 0.60 0.79 0.00 0.00 7 L 8.73 4.55 0.00 1.15 1.45 0.64 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.64 5.14 0.00 2.52 2.59 0.00 0.00 6.39 7.15 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 9 G 7.84 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 0.00 0.00 0.00 0.00 10 K 9.60 4.63 0.00 1.69 1.83 0.00 1.67 0.00 0.00 1.69 0.00 0.00 2.83 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.36 1.51 7.81 11 T 7.84 4.50 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 7.50 4.68 0.00 1.57 1.52 0.97 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 13 K 8.69 4.77 0.00 1.60 1.60 0.00 1.89 0.00 0.00 1.69 0.00 0.00 2.69 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.28 1.38 7.81 14 G 7.63 3.98 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 0.00 0.00 0.00 15 E 8.44 5.31 0.00 1.77 1.76 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 2.13 2.24 0.00 16 T 9.01 4.92 4.39 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 1.40 0.00 0.00 17 T 8.43 5.47 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 1.36 0.00 0.00 18 T 9.41 4.72 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 0.74 0.00 0.00 19 E 8.78 5.21 0.00 2.01 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 2.22 2.45 0.00 20 A 8.89 4.91 1.08 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 0.00 0.00 21 V 8.49 3.74 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.95 0.00 0.00 22 D 7.83 4.82 0.00 2.78 2.47 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 23 A 8.71 3.38 1.26 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 0.00 0.00 0.00 24 A 7.77 3.86 1.26 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 0.00 0.00 0.00 25 T 7.61 3.68 4.21 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 0.00 0.00 0.00 1.12 0.00 0.00 26 A 7.58 3.47 0.76 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 0.00 0.00 27 E 7.87 3.29 0.00 1.84 1.86 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 1.91 1.91 0.00 28 K 7.85 3.77 0.00 1.87 1.81 0.00 1.61 0.00 0.00 1.50 0.00 0.00 2.84 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.36 1.35 7.81 29 V 7.80 3.52 1.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.84 0.00 0.00 30 F 7.87 4.79 0.00 3.17 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 31 K 8.57 4.21 0.00 1.69 1.67 0.00 1.21 0.00 0.00 1.17 0.00 0.00 2.13 0.00 0.00 2.45 0.00 0.00 0.00 0.00 0.42 0.68 7.81 32 Q 7.86 4.12 0.00 2.41 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.96 0.00 0.00 0.00 0.00 0.00 2.37 2.47 0.00 33 Y 8.17 3.93 0.00 2.74 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 0.00 0.00 0.00 0.00 34 F 8.25 5.13 0.00 3.54 3.19 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 0.00 0.00 0.00 35 N 8.51 4.47 0.00 2.79 2.89 0.00 0.00 7.42 8.45 0.00 0.00 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 7.75 4.81 0.00 2.72 2.50 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 37 N 9.15 4.24 0.00 2.97 2.91 0.00 0.00 7.03 7.91 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 38 G 8.75 3.95 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 0.00 0.00 0.00 39 V 8.19 3.57 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 0.85 0.00 0.00 1.05 0.00 0.00 40 D 8.19 4.41 0.00 2.92 2.72 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 0.00 0.00 0.00 41 G 7.90 3.98 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 0.00 0.00 0.00 42 E 8.92 4.46 0.00 2.18 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 2.36 2.42 0.00 43 W 8.99 5.26 0.00 3.22 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 44 T 9.01 4.99 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 1.24 0.00 0.00 45 Y 8.49 5.10 0.00 2.86 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 8.20 4.51 0.00 2.31 2.31 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 47 D 8.45 3.90 0.00 2.70 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 48 A 7.79 4.00 1.21 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 0.00 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 7.93 4.04 0.00 1.77 1.59 0.00 1.71 0.00 0.00 1.87 0.00 0.00 2.91 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.28 1.27 7.81 51 T 7.62 5.27 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 1.19 0.00 0.00 52 F 9.63 5.44 0.00 3.02 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 53 T 9.08 4.94 4.19 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 0.00 0.00 1.11 0.00 0.00 54 V 8.46 4.49 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 0.44 0.00 0.00 -0.78 0.00 0.00 55 T 8.41 5.01 4.19 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 0.00 0.00 1.17 0.00 0.00 56 E 8.46 4.21 0.00 1.80 1.86 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 2.50 2.24 0.00