NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4555 8.3044 118.1944 54.7779 32.5559 175.2087 2 V 3.4272 8.4438 120.3887 64.7319 31.7454 174.3343 3 I 4.4558 7.9280 121.0973 59.4166 39.8433 174.0214 4 A 4.6554 8.9434 129.0367 50.6340 20.9475 177.8231 5 T 3.9070 8.6884 116.8714 67.1130 68.2789 176.3804 6 D 4.8489 7.9297 119.2187 55.1938 39.4957 177.2282 7 D 4.5599 8.3940 119.6936 55.7365 41.3425 176.5687 8 L 4.7607 8.1203 119.5909 55.5118 44.3096 176.1393 9 E 5.2839 7.8396 114.6361 55.5236 33.0701 174.2021 10 T 4.8822 8.6209 109.8594 59.9856 72.9209 173.1632 11 T 4.2025 8.5425 118.7862 64.1764 69.3068 173.6824 12 C 4.4132 9.0048 126.9656 58.8816 32.1490 172.6949 13 P 4.4956 0.0000 0.0000 64.7106 31.7665 176.9182 14 N 4.5058 8.1826 117.4810 55.5709 39.1306 174.8280 15 C 4.7118 7.7101 109.5185 56.5006 31.4261 173.0443 16 N 4.1718 9.4173 117.3335 54.4744 36.1212 173.8184 17 G 4.1723 8.4471 105.8803 45.7957 0.0000 175.0817 18 S 4.0936 7.4599 113.8243 60.6594 62.9444 176.0688 19 G 3.9409 8.4268 107.4554 44.9322 0.0000 172.5610 20 R 4.9085 7.2931 116.1002 54.5552 33.6235 175.5081 21 E 4.6621 9.1194 119.2105 59.6324 29.8164 175.5425 22 E 3.6122 7.0336 116.6337 54.3933 29.8409 175.8952 23 P 4.6656 0.0000 0.0000 62.6058 32.0310 175.1268 24 E 4.6972 7.6263 118.8247 53.8674 31.8734 173.5518 25 P 4.5994 0.0000 0.0000 62.3401 32.3586 175.8615 26 C 4.1843 8.5262 120.7778 59.0699 31.7516 172.8527 27 P 4.3382 0.0000 0.0000 65.1821 31.3661 177.8022 28 K 4.1025 8.1704 119.0327 58.6412 32.3828 176.9119 29 C 4.6987 7.9022 110.3717 56.6431 30.2544 173.2362 30 L 3.7161 8.8053 120.5919 56.4252 40.5184 175.1802 31 G 4.4550 8.3915 101.7480 45.7369 0.0000 175.2744 32 K 4.0289 8.2819 121.0203 57.1829 32.4026 178.5733 33 G 4.0276 8.9400 106.4759 44.8474 0.0000 172.6499 34 V 5.1611 7.2278 110.8900 59.4303 36.1496 174.7213 35 I 4.6394 8.5941 115.7203 58.8082 40.2845 175.1418 36 L 4.6343 8.6394 125.5165 55.2956 42.5796 177.0313 37 T 4.3732 8.5587 112.8352 60.6758 71.1199 175.5645 38 A 3.9452 8.6324 122.1458 55.5202 18.3845 179.4482 39 Q 4.0017 8.1377 117.7450 59.1952 29.0850 178.6139 40 G 3.5766 8.0684 106.7074 47.6793 0.0000 175.6197 41 S 4.1112 8.2761 115.8914 61.4556 62.4561 176.2648 42 T 3.9104 8.1824 118.6516 66.8119 68.1846 176.6246 43 L 4.1031 7.9076 120.5736 57.6908 41.6607 179.3264 44 L 3.9868 8.2197 120.5012 58.3013 42.0643 178.4126 45 H 4.1030 8.7017 118.6838 59.1729 29.9210 176.9252 46 F 4.2520 8.2924 122.3107 61.4302 39.0414 177.0725 47 I 3.3807 7.7443 117.8575 64.3334 37.2194 178.2355 48 K 4.0075 8.0765 119.2557 59.2232 31.6218 179.1770 49 K 3.5978 7.6152 118.7376 59.7305 32.1922 177.9721 50 H 4.3809 7.5705 113.4498 56.7982 29.0495 176.5416 51 I 4.2047 7.6902 118.9996 60.2060 38.3141 176.3621 52 H 4.1977 8.3650 120.4615 57.3347 28.2237 174.6038 53 E 4.1922 7.9341 120.1166 56.5314 29.4535 176.3196 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 4.46 0.00 2.14 2.14 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 2.48 2.54 0.00 2 V 8.44 3.43 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 0.78 0.00 0.00 0.93 0.00 0.00 3 I 7.93 4.46 1.87 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 1.34 0.78 0.91 0.00 0.00 4 A 8.94 4.66 1.30 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 0.00 0.00 5 T 8.69 3.91 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 6 D 7.93 4.85 0.00 2.81 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 7 D 8.39 4.56 0.00 2.78 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 8 L 8.12 4.76 0.00 1.68 1.68 0.93 0.64 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 9 E 7.84 5.28 0.00 2.00 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 2.42 2.31 0.00 10 T 8.62 4.88 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 11 T 8.54 4.20 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 12 C 9.00 4.41 0.00 3.00 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 13 P 0.00 4.50 0.00 2.22 2.16 0.00 3.81 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.94 0.00 14 N 8.18 4.51 0.00 2.69 2.88 0.00 0.00 6.77 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 15 C 7.71 4.71 0.00 3.09 3.09 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 0.00 0.00 0.00 0.00 16 N 9.42 4.17 0.00 2.85 2.91 0.00 0.00 7.20 7.20 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 17 G 8.45 4.17 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 S 7.46 4.09 0.00 3.96 4.03 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 19 G 8.43 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 20 R 7.29 4.91 0.00 1.81 1.81 0.00 3.31 0.00 0.00 3.15 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.66 0.00 21 E 9.12 4.66 0.00 1.83 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 2.22 2.27 0.00 22 E 7.03 3.61 0.00 2.02 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 2.31 2.30 0.00 23 P 0.00 4.67 0.00 2.17 2.13 0.00 3.73 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.97 0.00 24 E 7.63 4.70 0.00 2.00 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 2.31 2.21 0.00 25 P 0.00 4.60 0.00 2.18 2.05 0.00 3.77 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 26 C 8.53 4.18 0.00 2.98 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 27 P 0.00 4.34 0.00 2.08 2.10 0.00 3.73 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 28 K 8.17 4.10 0.00 1.71 1.83 0.00 1.72 0.00 0.00 1.76 0.00 0.00 3.02 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.43 7.81 29 C 7.90 4.70 0.00 3.21 3.08 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 30 L 8.81 3.72 0.00 1.74 1.73 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 31 G 8.39 4.45 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.28 4.03 0.00 1.79 1.88 0.00 1.69 0.00 0.00 1.71 0.00 0.00 2.87 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.53 7.81 33 G 8.94 4.03 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 0.00 0.00 0.00 34 V 7.23 5.16 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 0.78 0.00 0.00 0.98 0.00 0.00 35 I 8.59 4.64 1.87 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 1.23 0.78 0.91 0.00 0.00 36 L 8.64 4.63 0.00 1.56 1.66 0.94 0.90 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 37 T 8.56 4.37 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 38 A 8.63 3.95 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 39 Q 8.14 4.00 0.00 2.17 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.86 0.00 0.00 0.00 0.00 0.00 2.42 2.49 0.00 40 G 8.07 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.28 4.11 0.00 3.96 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 42 T 8.18 3.91 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 1.20 0.00 0.00 43 L 7.91 4.10 0.00 1.77 1.78 0.94 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 44 L 8.22 3.99 0.00 1.91 1.74 0.94 0.88 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 45 H 8.70 4.10 0.00 3.33 3.51 0.00 5.65 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 F 8.29 4.25 0.00 3.21 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 47 I 7.74 3.38 1.87 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.99 0.87 0.00 0.00 48 K 8.08 4.01 0.00 1.71 1.78 0.00 1.67 0.00 0.00 1.55 0.00 0.00 2.90 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.54 7.81 49 K 7.62 3.60 0.00 1.64 1.83 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.08 1.30 7.81 50 H 7.57 4.38 0.00 2.79 3.16 0.00 5.68 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 I 7.69 4.20 1.91 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.47 0.86 0.00 0.00 52 H 8.36 4.20 0.00 3.16 3.39 0.00 5.84 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 E 7.93 4.19 0.00 1.95 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 2.28 2.42 0.00