NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4557 8.3049 120.3512 55.0455 33.4469 175.3878 2 S 4.5330 7.1854 112.6795 57.6638 70.0800 170.2492 3 E 4.6848 7.7922 122.4295 54.4446 33.8675 175.0768 4 K 4.0913 8.7774 127.4847 59.1963 32.6556 177.3075 5 P 4.5520 0.0000 0.0000 62.7557 31.2149 173.5707 6 L 3.8455 7.9822 123.2791 55.4010 41.9599 174.0799 7 T 4.7575 9.1054 110.7274 58.8576 71.9188 174.7646 8 K 3.9166 8.6272 119.9305 60.7941 31.8953 178.9758 9 T 4.0236 7.8915 116.2016 66.1385 68.4924 176.2830 10 D 4.4350 7.9996 120.7337 57.9538 40.9043 178.7093 11 Y 4.0079 8.2743 116.4789 60.6404 37.5331 177.5829 12 L 3.9365 7.9291 121.2175 58.5550 41.9647 179.0925 13 M 4.1044 8.1456 115.7103 58.2147 31.7523 178.1590 14 R 4.0033 7.8393 119.1325 58.4802 30.2564 178.3057 15 L 4.0661 8.2829 121.1085 58.1226 41.9894 178.7391 16 R 3.9958 7.4651 116.0831 58.7345 30.0012 178.0359 17 R 4.0235 7.2507 115.9937 58.4778 30.1807 176.3860 18 C 4.2675 7.1202 117.3039 59.3913 32.2144 173.5683 19 Q 4.1422 8.5503 121.4799 58.7046 28.7734 176.2553 20 T 4.6750 7.2855 109.6899 60.5417 70.7015 174.1282 21 I 3.8720 8.2690 124.7352 64.1555 37.6280 178.3992 22 D 4.4675 8.3151 119.4564 57.8592 40.8124 178.1304 23 T 4.1016 7.8791 114.9982 66.1824 69.1335 176.7636 24 L 3.9986 7.8517 122.7445 57.9944 41.5162 178.4771 25 E 3.9677 8.9821 120.2217 59.3079 28.9405 178.8630 26 R 3.9725 7.8065 119.2337 59.1608 30.0382 178.7245 27 V 3.8524 8.0080 118.9231 64.3190 31.7706 178.3885 28 I 4.1020 7.5388 120.1513 64.5914 36.4966 178.1743 29 E 4.0872 8.1970 118.8848 59.1289 29.2612 179.0496 30 K 3.9991 7.5764 117.7875 59.7810 32.7567 178.4507 31 N 4.2561 8.9359 117.5788 55.9003 37.9810 177.5136 32 K 4.0564 7.8274 119.1560 59.1175 32.3113 177.6765 33 Y 4.4815 7.4403 115.7452 58.1728 39.0543 176.4973 34 E 4.0988 7.8436 119.6771 61.1900 30.3206 179.9978 35 L 4.3233 7.6346 124.1760 55.3278 44.0020 174.2966 36 S 4.7537 8.2154 112.4203 56.1836 65.6852 175.0206 37 D 4.4214 8.4560 120.0912 56.2468 38.4357 178.1270 38 N 4.3323 7.7279 117.6900 56.8078 39.3463 176.4589 39 E 4.0047 7.9937 119.2927 58.7677 29.6082 178.5671 40 L 4.0155 8.3387 120.8466 58.1034 41.8952 178.7450 41 A 3.7266 7.6353 119.4111 55.2722 17.8980 179.7318 42 V 3.5887 7.8373 116.6318 65.6419 31.4497 178.1598 43 F 4.3124 7.9677 120.2889 61.1488 39.3978 176.4819 44 Y 3.8546 9.1427 120.7055 60.7528 38.5814 178.1633 45 S 4.2660 8.0558 114.8793 61.5261 62.8225 176.2632 46 A 3.9692 7.7866 123.5936 54.2265 18.0543 179.6067 47 A 3.6757 7.7979 119.6821 55.3618 18.5784 179.4705 48 D 4.6062 8.2229 117.7333 57.9516 41.0118 178.8009 49 H 4.1717 8.1041 116.2566 59.0565 28.6146 178.0573 50 R 3.8099 7.6544 119.6090 59.2663 29.6422 179.0155 51 L 3.9387 8.3065 120.0368 57.6401 42.1498 178.8677 52 A 3.1856 8.1670 121.6785 54.8616 18.2175 179.4984 53 E 4.4489 7.8868 117.1687 59.0221 29.3294 179.2172 54 L 3.9390 7.2802 119.4235 57.9621 41.6841 179.2102 55 T 4.1185 7.3337 114.6510 65.9272 67.1209 175.9115 56 M 4.3126 7.5705 118.7842 55.1743 32.2199 176.5910 57 N 4.5123 9.1920 122.3641 53.1818 39.3460 177.2667 58 K 4.4625 7.2209 115.9794 54.9251 33.8140 175.6131 59 L 4.6131 7.6461 121.0932 53.2702 43.8239 174.5240 60 Y 4.9774 7.8386 122.7540 56.0457 41.2132 173.4272 61 D 5.0735 9.1513 119.1409 53.8813 40.7247 175.2521 62 K 4.5323 7.3656 115.8703 55.8284 32.6644 175.8072 63 I 3.8039 7.7148 120.9706 60.4589 36.9984 174.9171 64 P 4.6683 0.0000 0.0000 62.4723 33.3293 176.2629 65 S 4.2745 8.6109 112.3443 60.9430 63.1716 176.6864 66 S 4.1843 7.9904 116.9825 61.3868 62.9880 176.4902 67 V 3.5732 7.7466 121.6839 65.5542 31.2248 177.7971 68 W 4.6135 7.5584 116.9753 59.9046 28.9437 178.2020 69 K 4.2215 8.1596 118.6842 59.0913 31.6503 178.6071 70 F 4.3115 8.0119 120.1208 59.8352 39.5718 175.0420 71 I 4.3061 7.6094 118.9638 59.9088 38.3645 175.5170 72 R 4.3420 8.3856 125.8827 56.6788 31.0506 174.8632 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 1.99 2.17 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.65 0.00 2 S 7.19 4.53 0.00 3.95 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 3 E 7.79 4.68 0.00 1.88 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.30 0.00 4 K 8.78 4.09 0.00 1.75 1.83 0.00 1.72 0.00 0.00 1.76 0.00 0.00 2.93 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.43 1.51 7.81 5 P 0.00 4.55 0.00 2.24 2.13 0.00 3.91 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 1.99 1.99 0.00 6 L 7.98 3.85 0.00 2.06 2.02 1.03 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 7 T 9.11 4.76 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 1.23 0.00 0.00 8 K 8.63 3.92 0.00 2.00 2.13 0.00 1.51 0.00 0.00 1.84 0.00 0.00 2.97 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.51 1.57 7.81 9 T 7.89 4.02 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 10 D 8.00 4.43 0.00 3.21 2.86 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 0.00 0.00 0.00 11 Y 8.27 4.01 0.00 3.06 3.16 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 0.00 12 L 7.93 3.94 0.00 1.80 1.87 0.82 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 13 M 8.15 4.10 0.00 2.20 2.18 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.77 2.69 0.00 14 R 7.84 4.00 0.00 2.08 1.85 0.00 3.01 0.00 0.00 2.90 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.57 0.00 15 L 8.28 4.07 0.00 1.96 1.72 0.72 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.47 4.00 0.00 1.82 1.92 0.00 3.32 0.00 0.00 3.21 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 17 R 7.25 4.02 0.00 2.09 1.99 0.00 3.21 0.00 0.00 3.13 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.81 0.00 18 C 7.12 4.27 0.00 3.12 2.86 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 0.00 0.00 0.00 19 Q 8.55 4.14 0.00 2.09 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.55 0.00 0.00 0.00 0.00 0.00 2.36 2.34 0.00 20 T 7.29 4.68 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 1.26 0.00 0.00 21 I 8.27 3.87 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 1.40 0.59 0.91 0.00 0.00 22 D 8.32 4.47 0.00 2.67 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.88 4.10 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 1.22 0.00 0.00 24 L 7.85 4.00 0.00 1.98 1.67 0.93 1.19 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 25 E 8.98 3.97 0.00 2.23 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 2.33 2.40 0.00 26 R 7.81 3.97 0.00 1.89 2.16 0.00 3.15 0.00 0.00 3.23 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.66 0.00 27 V 8.01 3.85 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 0.91 0.00 0.00 1.04 0.00 0.00 28 I 7.54 4.10 2.10 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.37 0.97 0.00 0.00 29 E 8.20 4.09 0.00 2.10 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 2.42 2.45 0.00 30 K 7.58 4.00 0.00 1.95 1.86 0.00 1.82 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.51 7.81 31 N 8.94 4.26 0.00 2.63 1.42 0.00 0.00 6.22 5.12 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 32 K 7.83 4.06 0.00 2.20 2.04 0.00 1.83 0.00 0.00 1.79 0.00 0.00 3.17 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.77 1.97 7.81 33 Y 7.44 4.48 0.00 2.88 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 34 E 7.84 4.10 0.00 2.23 1.77 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 2.28 2.29 0.00 35 L 7.63 4.32 0.00 2.03 1.61 0.86 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 36 S 8.22 4.75 0.00 3.77 3.70 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 37 D 8.46 4.42 0.00 2.94 2.88 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 0.00 0.00 0.00 38 N 7.73 4.33 0.00 2.73 2.84 0.00 0.00 7.19 6.91 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 39 E 7.99 4.00 0.00 1.93 1.81 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 2.34 2.38 0.00 40 L 8.34 4.02 0.00 1.81 1.70 1.07 0.95 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 41 A 7.64 3.73 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 42 V 7.84 3.59 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 0.77 0.00 0.00 0.79 0.00 0.00 43 F 7.97 4.31 0.00 3.11 3.23 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 44 Y 9.14 3.85 0.00 3.17 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 45 S 8.06 4.27 0.00 4.01 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 0.00 46 A 7.79 3.97 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 47 A 7.80 3.68 1.01 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 0.00 0.00 48 D 8.22 4.61 0.00 2.89 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 49 H 8.10 4.17 0.00 3.23 3.13 0.00 5.64 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 R 7.65 3.81 0.00 1.90 1.91 0.00 3.22 0.00 0.00 2.99 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.69 0.00 51 L 8.31 3.94 0.00 2.09 1.85 0.94 1.62 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 52 A 8.17 3.19 1.05 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 53 E 7.89 4.45 0.00 2.27 2.32 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 2.51 2.29 0.00 54 L 7.28 3.94 0.00 1.67 1.73 0.97 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 55 T 7.33 4.12 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 1.17 0.00 0.00 56 M 7.57 4.31 0.00 2.06 2.09 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.46 0.00 57 N 9.19 4.51 0.00 2.79 2.94 0.00 0.00 6.84 6.54 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 58 K 7.22 4.46 0.00 1.73 1.75 0.00 1.76 0.00 0.00 1.63 0.00 0.00 2.83 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.34 1.35 7.81 59 L 7.65 4.61 0.00 1.59 1.42 0.83 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 60 Y 7.84 4.98 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 61 D 9.15 5.07 0.00 2.34 2.82 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 0.00 0.00 0.00 62 K 7.37 4.53 0.00 1.67 1.71 0.00 1.70 0.00 0.00 1.63 0.00 0.00 2.75 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.30 1.36 7.81 63 I 7.71 3.80 1.88 0.00 0.00 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 1.19 0.24 0.54 0.00 0.00 64 P 0.00 4.67 0.00 2.25 2.24 0.00 3.64 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.97 0.00 65 S 8.61 4.27 0.00 3.94 4.01 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 66 S 7.99 4.18 0.00 4.09 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 0.00 67 V 7.75 3.57 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 1.01 0.00 0.00 0.88 0.00 0.00 68 W 7.56 4.61 0.00 3.37 3.14 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 0.00 69 K 8.16 4.22 0.00 2.08 2.15 0.00 1.84 0.00 0.00 1.68 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.53 1.51 7.81 70 F 8.01 4.31 0.00 3.24 3.26 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 71 I 7.61 4.31 2.04 0.00 0.00 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 1.40 1.28 1.04 0.00 0.00 72 R 8.39 4.34 0.00 1.79 1.75 0.00 3.44 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.60 0.00