NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5377 8.3049 120.3331 54.9487 33.2377 175.1466 2 K 4.0957 8.6275 123.7867 55.4816 33.2364 175.4371 3 K 4.6682 9.1860 122.4876 56.7448 34.6293 175.2007 4 Y 4.9198 8.9528 119.9604 56.4224 41.8580 174.4316 5 T 5.0441 8.9906 117.3105 60.2046 70.6814 172.6681 6 C 3.4123 9.1319 129.6511 58.9899 31.9277 174.2236 7 T 4.0391 8.5090 117.1235 63.0839 69.1176 176.0964 8 V 3.8012 7.6678 122.1808 65.1095 31.8034 176.0765 9 C 4.6493 8.1351 110.3962 57.2720 31.0841 174.7035 10 G 3.9237 8.5624 109.2425 44.7051 0.0000 173.0694 11 Y 4.2673 7.9046 121.1799 58.4806 39.8782 174.8321 12 I 4.7065 7.5928 126.3349 59.5463 39.3739 174.4015 13 Y 4.2750 9.3702 129.9558 57.1406 40.1435 173.4869 14 D 4.8571 7.9392 127.1495 51.5695 42.7932 174.8720 15 P 4.1166 0.0000 0.0000 65.3919 31.5230 178.4816 16 E 4.1253 8.5768 118.7302 58.8415 29.5069 177.5824 17 D 4.4903 7.8417 117.1243 53.8391 42.3387 178.1936 18 G 3.9873 7.7920 107.3086 45.4540 0.0000 173.6257 19 D 4.9887 8.7130 112.1626 52.2091 41.7920 175.0270 20 P 4.4340 0.0000 0.0000 65.7795 31.9748 179.0578 21 D 4.5082 8.2255 116.8435 56.1148 40.8722 176.3549 22 D 4.8461 8.3036 117.7441 53.9631 41.2651 176.7754 23 G 3.7855 8.4555 106.5618 45.6217 0.0000 174.3096 24 V 4.0673 7.6182 120.4492 60.6190 31.2827 175.1568 25 N 4.8386 8.2869 124.8418 51.9037 39.2842 173.3086 26 P 4.2172 0.0000 0.0000 64.7071 31.7526 177.0505 27 G 3.8866 9.2703 110.6776 45.6711 0.0000 173.1660 28 T 4.2877 7.3141 116.8855 61.7897 69.2454 174.5540 29 D 4.5717 8.4939 126.3330 53.8662 42.4016 176.3932 30 F 3.4158 9.0846 127.3358 61.0326 39.1639 177.5936 31 K 3.8755 7.8999 117.4195 59.1086 32.4507 176.9726 32 D 4.5474 7.5055 117.7142 53.9352 41.2059 176.6560 33 I 3.4349 6.6924 121.6741 60.0181 37.5607 174.3143 34 P 4.1621 0.0000 0.0000 63.0799 31.5487 176.9088 35 D 4.4650 8.6199 121.6200 55.9169 40.8062 176.4739 36 D 4.7007 7.7849 117.7547 52.6127 40.1279 176.5409 37 W 4.2530 8.0747 130.6135 57.6955 31.2136 175.3789 38 V 4.2481 6.8804 116.1998 58.7156 34.8821 175.0507 39 C 3.4669 8.6215 122.6569 59.0779 31.5939 173.1843 40 P 3.9906 0.0000 0.0000 65.4216 31.1184 177.5269 41 L 4.1854 7.5300 117.8668 56.4794 42.0140 177.0949 42 C 4.5186 7.8599 109.2730 57.1478 30.9790 174.7446 43 G 3.7993 8.3611 108.8367 45.5810 0.0000 174.2199 44 V 3.8803 7.3035 113.0132 60.3628 32.6738 176.0739 45 G 4.1851 8.3428 111.1775 44.8407 0.0000 174.8437 46 K 4.2693 8.7378 118.2086 59.3626 32.0441 179.1187 47 D 4.6436 8.3011 116.6137 55.2917 39.5846 176.4588 48 E 4.5858 8.5731 119.4941 56.3477 29.7514 175.2327 49 F 5.1798 8.4310 118.1136 56.6489 40.8273 175.1844 50 E 4.8645 8.9599 119.6535 54.1617 33.8298 174.9081 51 E 2.8704 8.5441 123.9282 56.1837 30.4122 176.7845 52 V 3.8545 8.2398 127.8716 62.1786 31.2978 174.7226 53 E 4.6352 8.4499 127.4233 54.5352 31.3895 176.3861 54 E 4.2049 8.3481 119.2170 56.6458 29.7689 175.0844 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 4.54 0.00 2.10 2.13 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.76 0.00 2 K 8.63 4.10 0.00 1.95 1.63 0.00 1.80 0.00 0.00 1.76 0.00 0.00 2.90 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.45 1.56 7.81 3 K 9.19 4.67 0.00 1.68 1.78 0.00 1.56 0.00 0.00 1.76 0.00 0.00 2.91 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.49 1.45 7.81 4 Y 8.95 4.92 0.00 2.55 2.53 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 5 T 8.99 5.04 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 1.16 0.00 0.00 6 C 9.13 3.41 0.00 2.27 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.51 4.04 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 1.21 0.00 0.00 8 V 7.67 3.80 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 0.77 0.00 0.00 0.91 0.00 0.00 9 C 8.14 4.65 0.00 3.08 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 10 G 8.56 3.92 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 0.00 0.00 0.00 11 Y 7.90 4.27 0.00 3.13 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 12 I 7.59 4.71 1.72 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.58 0.82 0.00 0.00 13 Y 9.37 4.27 0.00 3.56 3.15 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 14 D 7.94 4.86 0.00 2.58 2.46 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 0.00 0.00 0.00 0.00 15 P 0.00 4.12 0.00 2.28 2.59 0.00 3.67 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.30 0.00 16 E 8.58 4.13 0.00 2.07 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 2.32 2.26 0.00 17 D 7.84 4.49 0.00 2.67 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.79 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 19 D 8.71 4.99 0.00 3.19 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.43 0.00 2.30 2.33 0.00 3.85 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.03 0.00 21 D 8.23 4.51 0.00 2.75 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 D 8.30 4.85 0.00 3.07 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.46 3.79 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 V 7.62 4.07 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 0.99 0.00 0.00 0.54 0.00 0.00 25 N 8.29 4.84 0.00 2.87 2.72 0.00 0.00 7.03 8.03 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 26 P 0.00 4.22 0.00 2.03 2.23 0.00 3.70 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.28 0.00 27 G 9.27 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 0.00 0.00 0.00 28 T 7.31 4.29 4.27 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 1.06 0.00 0.00 29 D 8.49 4.57 0.00 2.72 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.08 3.42 0.00 2.39 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 0.00 0.00 0.00 31 K 7.90 3.88 0.00 1.86 1.92 0.00 1.62 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.36 1.40 7.81 32 D 7.51 4.55 0.00 2.70 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 I 6.69 3.43 0.94 0.00 0.00 -1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.36 -0.09 0.00 0.00 34 P 0.00 4.16 0.00 2.23 1.94 0.00 3.38 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.03 0.00 35 D 8.62 4.46 0.00 2.62 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 36 D 7.78 4.70 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 37 W 8.07 4.25 0.00 3.08 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 38 V 6.88 4.25 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 0.67 0.00 0.00 0.64 0.00 0.00 39 C 8.62 3.47 0.00 3.13 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 P 0.00 3.99 0.00 2.00 2.05 0.00 2.95 0.00 0.00 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2.12 0.00 41 L 7.53 4.19 0.00 1.61 1.74 1.08 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 42 C 7.86 4.52 0.00 3.00 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 43 G 8.36 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 0.00 0.00 0.00 44 V 7.30 3.88 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 0.63 0.00 0.00 0.98 0.00 0.00 45 G 8.34 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 0.00 0.00 0.00 0.00 46 K 8.74 4.27 0.00 1.87 1.95 0.00 1.55 0.00 0.00 1.74 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.31 1.67 7.81 47 D 8.30 4.64 0.00 2.87 2.89 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 48 E 8.57 4.59 0.00 2.13 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 2.35 2.45 0.00 49 F 8.43 5.18 0.00 3.24 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 50 E 8.96 4.86 0.00 1.84 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 2.26 2.25 0.00 51 E 8.54 2.87 0.00 1.51 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.70 0.00 52 V 8.24 3.85 2.07 0.00 0.00 0.00 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 0.87 0.00 0.00 53 E 8.45 4.64 0.00 1.91 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 0.00 2.19 2.21 0.00 54 E 8.35 4.20 0.00 1.96 1.80 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 2.13 2.31 0.00