NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6438 8.2516 119.7428 55.2245 33.0214 176.4103 2 K 3.9383 7.6543 118.8846 55.2694 32.9240 174.7817 3 K 4.4078 7.9191 127.4953 56.4675 37.5918 175.4473 4 L 4.6492 7.2595 117.0360 55.3053 44.3731 178.9819 5 R 3.9704 8.0269 117.5909 59.2161 29.7964 178.2057 6 E 3.9281 8.2752 118.5200 59.4209 29.0060 178.4097 7 E 3.9307 7.8473 117.3456 59.3816 29.3064 179.1001 8 A 3.6671 8.3309 120.7915 54.5100 18.2898 179.5129 9 A 4.2530 8.1351 120.0642 55.4174 18.4758 180.0130 10 K 4.0816 7.6698 116.7438 59.3459 32.2124 179.3259 11 L 3.9175 7.3443 118.0287 58.1436 41.5146 179.6916 12 F 4.1511 7.3461 115.5192 59.8313 38.6352 177.3491 13 E 3.8504 8.1583 119.5370 59.3617 29.3252 178.7155 14 E 4.1028 8.0210 117.5480 58.8264 29.2365 179.0561 15 W 4.1852 8.5233 118.7914 59.9436 29.0073 178.2506 16 K 4.1586 7.8712 117.2921 58.7778 31.8041 178.6254 17 K 4.0650 7.7863 120.3334 59.5628 32.2701 178.6888 18 L 3.9797 8.4767 119.4136 57.8800 41.0167 179.5375 19 A 4.2819 7.7508 119.1038 54.6959 17.9303 179.7003 20 E 3.9190 8.3960 117.9949 59.6337 29.5543 179.2879 21 E 3.9598 8.0535 117.7688 59.4421 29.8222 179.0620 22 A 3.9511 8.5149 120.6339 54.6485 18.0067 179.6610 23 A 3.9189 7.6632 119.1325 55.2687 18.4558 180.0369 24 K 3.9528 7.5364 115.6704 59.9131 32.8662 179.0209 25 L 4.1443 8.2583 120.6181 57.3125 41.4116 178.8806 26 L 3.9851 7.6023 118.0178 57.9354 41.4449 178.7707 27 E 4.5686 7.7398 116.0915 56.1562 29.3406 178.4013 28 G 3.7184 8.2551 110.3406 47.2952 0.0000 172.4435 29 G 3.1041 6.4065 108.5355 45.7817 0.0000 174.6069 30 G 3.8968 7.6758 109.8496 45.8622 0.0000 174.6940 31 G 3.8741 7.4042 103.5381 44.5688 0.0000 172.9730 32 G 3.9830 8.8868 112.8912 44.0743 0.0000 171.5094 33 G 3.9499 8.9320 114.0983 46.4031 0.0000 173.4709 34 G 4.3312 7.4939 104.7558 41.6925 0.0000 174.0225 35 G 3.6421 8.5500 108.5072 47.7187 0.0000 175.8449 36 E 3.9493 8.1030 120.4612 58.5936 29.8406 177.9429 37 L 4.0568 7.9546 119.9907 58.7764 42.0629 178.7532 38 M 4.0833 7.7566 116.2338 58.1600 32.1367 177.8234 39 K 3.8931 7.9526 120.0733 59.5625 31.9557 178.5460 40 L 4.0624 7.5636 118.1601 57.6339 41.8353 179.0896 41 C 4.2763 8.3347 117.3183 62.9881 28.1907 176.0001 42 E 4.0569 8.1401 119.3726 59.1375 29.0599 178.8690 43 E 3.9980 8.2930 118.7215 59.1967 29.2761 178.9265 44 A 4.0341 7.9152 120.3661 55.4560 18.4265 179.5122 45 A 4.1185 8.1259 118.6264 54.4873 18.2127 179.9107 46 K 3.8967 7.7899 117.5492 59.5820 32.8504 178.7993 47 K 4.0795 8.2005 118.4656 59.5861 32.1185 179.2220 48 A 3.7834 7.8775 120.7215 55.0199 18.0585 179.4037 49 E 3.9052 8.0051 117.5714 59.3511 28.2686 178.5464 50 E 3.9419 7.9760 118.5228 59.6036 29.5775 179.5529 51 L 4.2223 7.7105 118.9799 58.5522 40.4753 178.6773 52 F 4.1061 7.7886 120.6855 60.5143 39.2056 176.8982 53 K 3.7988 7.7282 119.3601 59.4812 32.0600 178.6638 54 L 3.9032 7.3841 119.8501 57.5779 41.8121 178.4738 55 A 3.9633 8.2548 121.3219 55.0720 18.1348 179.2419 56 E 3.8723 7.7152 116.9152 58.7736 29.2516 178.9029 57 E 3.8666 7.9940 119.6921 59.2938 29.8652 178.8068 58 R 4.1181 7.8244 113.6090 59.1631 29.9077 176.9739 59 L 4.2031 7.6091 120.4569 54.5097 41.8422 179.1917 60 K 4.5278 8.1877 122.8580 55.6438 35.4092 177.1154 61 K 4.4055 7.9966 117.6566 54.2167 31.7399 176.4903 62 L 4.1376 8.1090 121.7998 54.8358 41.4806 177.3421 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 8.25 4.64 0.00 1.99 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 2.48 2.50 0.00 2 K 7.65 3.94 0.00 1.81 1.68 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.41 1.58 7.81 3 K 7.92 4.41 0.00 1.73 1.77 0.00 1.74 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.19 1.28 7.81 4 L 7.26 4.65 0.00 1.62 1.64 0.91 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 0.00 0.00 0.00 0.00 0.00 0.00 5 R 8.03 3.97 0.00 1.84 1.96 0.00 3.13 0.00 0.00 3.44 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.67 0.00 6 E 8.28 3.93 0.00 2.02 1.96 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 2.40 2.52 0.00 7 E 7.85 3.93 0.00 2.24 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 8 A 8.33 3.67 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.14 4.25 1.47 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 0.00 0.00 10 K 7.67 4.08 0.00 1.62 1.88 0.00 1.70 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.48 1.61 7.81 11 L 7.34 3.92 0.00 1.19 1.40 0.72 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 12 F 7.35 4.15 0.00 3.15 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 13 E 8.16 3.85 0.00 2.12 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 2.38 0.00 14 E 8.02 4.10 0.00 2.36 2.06 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 2.38 2.56 0.00 15 W 8.52 4.19 0.00 3.61 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 16 K 7.87 4.16 0.00 1.68 1.78 0.00 1.72 0.00 0.00 1.52 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.43 7.81 17 K 7.79 4.06 0.00 2.12 1.80 0.00 1.71 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.48 7.81 18 L 8.48 3.98 0.00 1.75 1.67 0.86 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 19 A 7.75 4.28 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 20 E 8.40 3.92 0.00 2.07 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 2.45 0.00 21 E 8.05 3.96 0.00 1.97 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 2.39 2.31 0.00 22 A 8.51 3.95 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 23 A 7.66 3.92 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 24 K 7.54 3.95 0.00 1.89 1.96 0.00 1.49 0.00 0.00 1.70 0.00 0.00 3.11 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.77 7.81 25 L 8.26 4.14 0.00 1.89 1.74 0.91 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 26 L 7.60 3.99 0.00 1.87 1.74 0.91 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 27 E 7.74 4.57 0.00 1.99 1.94 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 2.28 2.31 0.00 28 G 8.26 3.72 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 0.00 0.00 0.00 29 G 6.41 3.10 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 G 7.68 3.90 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 0.00 0.00 0.00 31 G 7.40 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 0.00 0.00 0.00 32 G 8.89 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 33 G 8.93 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 34 G 7.49 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 0.00 0.00 0.00 0.00 35 G 8.55 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.10 3.95 0.00 1.97 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 2.29 2.37 0.00 37 L 7.95 4.06 0.00 1.79 1.87 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 38 M 7.76 4.08 0.00 2.17 2.10 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 2.65 2.54 0.00 39 K 7.95 3.89 0.00 2.05 1.88 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.50 7.81 40 L 7.56 4.06 0.00 1.79 1.72 0.92 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 41 C 8.33 4.28 0.00 3.00 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 42 E 8.14 4.06 0.00 2.01 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 2.40 2.40 0.00 43 E 8.29 4.00 0.00 2.22 2.03 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 2.47 2.50 0.00 44 A 7.92 4.03 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 45 A 8.13 4.12 1.38 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 0.00 0.00 0.00 0.00 0.00 0.00 46 K 7.79 3.90 0.00 1.78 1.85 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.60 7.81 47 K 8.20 4.08 0.00 1.95 1.87 0.00 1.72 0.00 0.00 1.73 0.00 0.00 3.22 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.49 1.51 7.81 48 A 7.88 3.78 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 49 E 8.01 3.91 0.00 2.15 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 2.40 2.53 0.00 50 E 7.98 3.94 0.00 2.22 1.96 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 2.32 2.33 0.00 51 L 7.71 4.22 0.00 1.77 1.81 -0.10 0.54 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 52 F 7.79 4.11 0.00 2.77 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 53 K 7.73 3.80 0.00 1.76 1.93 0.00 1.64 0.00 0.00 1.51 0.00 0.00 2.87 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.35 1.54 7.81 54 L 7.38 3.90 0.00 1.76 1.59 0.88 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 55 A 8.25 3.96 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 56 E 7.72 3.87 0.00 1.85 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 1.79 2.19 0.00 57 E 7.99 3.87 0.00 1.87 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 0.00 2.30 2.33 0.00 58 R 7.82 4.12 0.00 1.99 2.03 0.00 3.21 0.00 0.00 3.23 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.71 0.00 59 L 7.61 4.20 0.00 1.71 1.59 0.97 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 60 K 8.19 4.53 0.00 1.83 1.90 0.00 1.54 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.55 1.49 7.81 61 K 8.00 4.41 0.00 1.72 1.76 0.00 1.74 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.32 1.40 7.81 62 L 8.11 4.14 0.00 1.59 1.55 0.89 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00