NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 D 4.6210 8.2227 120.3172 52.9915 40.9955 175.4901 4 D 4.2452 8.4257 116.8410 56.8623 40.8506 176.5711 5 M 4.0519 8.2614 119.3923 58.5192 32.4731 177.5704 6 E 3.9822 8.7305 119.4421 59.2533 29.8254 179.0343 7 R 3.9237 8.0065 118.1202 59.4281 30.0534 179.1544 8 I 3.7337 8.2510 119.8857 64.1955 37.2226 178.2406 9 F 4.1601 8.5330 121.6564 61.2894 39.0460 177.0843 10 K 3.9622 8.2374 118.0361 59.5044 32.0602 178.2168 11 R 3.7666 7.7446 117.9974 58.8900 29.9692 177.5843 12 F 4.8263 7.3048 114.5876 57.1405 41.0190 176.9094 13 D 4.6262 7.3915 119.8005 52.2199 38.2276 175.8630 14 T 3.8201 7.9396 120.4086 66.2876 67.8191 174.8933 15 N 4.6394 8.6136 116.3768 51.8508 37.5463 175.3389 16 G 4.2272 7.8087 106.3701 46.9774 0.0000 174.0062 17 D 4.5797 7.9653 116.7491 52.8044 39.6360 177.2860 18 G 4.1893 9.6189 108.6847 45.4913 0.0000 173.6718 19 K 4.8648 8.0230 117.0760 55.0767 35.6794 175.8220 20 I 4.2651 8.2963 122.0619 60.3175 37.7807 176.8227 21 S 4.5552 8.8465 121.8362 57.0266 65.7210 174.8506 22 L 3.9230 8.2834 122.3301 58.3499 41.7690 178.8243 23 S 4.1170 7.9803 113.7773 61.5275 63.0448 176.1819 24 E 4.0093 8.1160 121.7766 58.9170 29.1783 179.0348 25 L 3.8797 8.2232 120.8454 58.1710 42.1022 179.0796 26 T 3.8275 8.0625 115.9103 66.8076 68.4340 176.3178 27 D 4.3378 8.2231 120.4925 57.2131 40.8251 178.6948 28 A 2.9506 7.7578 121.3091 54.7516 18.1744 179.7276 29 L 3.8740 7.8085 117.4534 58.0007 41.4741 180.0041 30 R 3.9850 7.9246 116.9414 59.0785 30.3164 179.0795 31 T 4.0909 7.8493 116.0234 66.5059 68.4234 176.4525 32 L 4.0942 8.0064 122.4213 58.2870 41.8532 179.3430 33 G 3.7134 8.2319 104.7209 46.6852 0.0000 174.6548 34 S 4.7848 7.4129 114.7219 57.5538 64.3735 174.2595 35 T 4.1828 7.0989 119.5786 64.0123 68.9231 175.2998 36 S 4.3104 9.0686 120.1908 57.8420 64.4197 174.9711 37 A 3.9739 8.6704 128.7058 55.6022 17.7623 179.9659 38 D 4.2802 7.9787 116.1810 57.6098 41.3091 178.3030 39 E 4.1405 7.9788 118.6186 59.2415 29.5968 179.2272 40 V 3.6196 8.1704 118.7158 65.9036 31.4167 177.7873 41 Q 3.9277 8.3904 119.7869 59.2453 28.4555 178.6280 42 R 3.9152 7.8020 118.6974 59.1843 29.9863 178.7381 43 M 4.0295 7.8094 117.7343 58.7170 32.4033 177.7118 44 M 3.9386 8.3725 118.5717 58.6581 32.1769 177.9464 45 A 4.0780 8.0586 120.0400 55.2707 18.5487 179.1887 46 E 4.0800 7.6938 115.8863 59.6553 29.6338 179.2460 47 I 4.1902 7.4044 118.3891 63.0559 38.3482 176.9544 48 D 4.8112 8.5383 120.3066 53.7378 38.8478 176.3604 49 T 3.8811 8.2089 121.3636 65.8439 68.9203 175.0684 50 D 4.6062 8.5704 118.0142 52.4543 39.8958 176.2655 51 G 3.9904 7.7208 107.9862 46.9809 0.0000 174.0329 52 D 4.6178 8.4186 117.2154 52.8961 39.8922 177.2463 53 G 3.7757 9.4402 108.6989 45.4812 0.0000 173.2538 54 F 4.7612 8.0469 116.0253 55.7275 43.0755 174.2083 55 I 4.5657 8.3690 123.4955 59.9305 37.8394 176.3436 56 D 4.8150 9.0417 126.8419 52.1356 42.0339 176.9759 57 F 4.6009 8.7348 120.5550 61.5151 39.2497 176.1348 58 N 4.1380 8.3561 116.2004 56.9420 38.8101 176.5552 59 E 4.0421 9.1543 120.2383 59.1943 29.4751 179.1274 60 F 4.1713 8.4713 120.8505 61.3802 39.4477 177.2048 61 I 3.4886 8.4251 119.9262 64.4504 36.9565 178.5399 62 S 4.0463 8.0100 115.9102 61.5067 62.4276 176.5830 63 F 3.9614 7.8391 121.9941 61.3995 39.5445 176.5908 64 C 4.0807 8.0192 116.3750 62.9657 27.6928 175.9177 65 N 4.2565 8.1195 116.8233 56.0748 38.1913 176.8040 66 A 4.1846 7.4978 119.7561 52.9064 20.3462 177.2056 67 N 4.8128 7.3308 114.0621 49.9688 39.2922 173.2802 68 P 4.3186 0.0000 0.0000 65.7237 31.8021 179.0419 69 G 3.5077 7.8854 104.8485 47.6691 0.0000 175.4909 70 L 4.0503 7.8161 121.6220 57.7823 41.6760 179.4814 71 M 4.1176 8.1234 118.4900 58.2215 31.5791 179.0195 72 K 4.0378 7.7207 118.0089 59.4919 32.4985 178.8079 73 D 4.5255 8.0374 119.1203 57.3899 40.6732 178.9811 74 V 3.7878 8.2666 118.8545 65.9633 30.4561 177.8602 75 A 3.6953 8.3940 120.1880 54.5393 17.9580 179.5099 76 K 4.1497 7.9491 116.3908 58.2509 32.0836 178.1434 77 V 4.0778 7.0642 116.4699 64.1765 33.0074 175.2437 78 F 4.3444 9.0850 121.1946 57.5653 38.9656 175.6847 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 3 D 8.22 4.62 0.00 2.93 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 4 D 8.43 4.25 0.00 2.91 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 M 8.26 4.05 0.00 2.11 2.43 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 2.70 2.63 0.00 6 E 8.73 3.98 0.00 2.00 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 2.31 2.50 0.00 7 R 8.01 3.92 0.00 2.10 1.96 0.00 3.19 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.91 0.00 8 I 8.25 3.73 2.03 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.07 1.16 0.00 0.00 9 F 8.53 4.16 0.00 3.29 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 10 K 8.24 3.96 0.00 2.09 2.05 0.00 1.90 0.00 0.00 1.64 0.00 0.00 2.97 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.46 7.81 11 R 7.74 3.77 0.00 1.64 1.60 0.00 3.01 0.00 0.00 2.64 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.21 0.00 12 F 7.30 4.83 0.00 2.95 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 13 D 7.39 4.63 0.00 2.38 2.39 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 0.00 14 T 7.94 3.82 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 1.21 0.00 0.00 15 N 8.61 4.64 0.00 2.89 3.03 0.00 0.00 7.02 7.92 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 16 G 7.81 4.23 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 0.00 0.00 0.00 17 D 7.97 4.58 0.00 2.96 2.79 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 18 G 9.62 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 19 K 8.02 4.86 0.00 1.94 1.84 0.00 1.64 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.54 1.43 7.81 20 I 8.30 4.27 1.86 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.64 0.85 0.00 0.00 21 S 8.85 4.56 0.00 4.04 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 22 L 8.28 3.92 0.00 1.77 1.70 0.91 0.79 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 23 S 7.98 4.12 0.00 4.08 4.10 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 24 E 8.12 4.01 0.00 2.25 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 0.00 2.33 2.30 0.00 25 L 8.22 3.88 0.00 1.77 1.78 0.85 1.10 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 26 T 8.06 3.83 4.40 0.00 0.00 0.00 0.00 0.00 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 27 D 8.22 4.34 0.00 2.89 2.79 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 28 A 7.76 2.95 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.81 3.87 0.00 1.81 1.69 0.89 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 30 R 7.92 3.99 0.00 1.90 1.99 0.00 3.16 0.00 0.00 3.22 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.90 0.00 31 T 7.85 4.09 4.51 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 1.40 0.00 0.00 32 L 8.01 4.09 0.00 1.70 1.83 0.93 0.92 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 33 G 8.23 3.71 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 0.00 0.00 0.00 34 S 7.41 4.78 0.00 4.08 3.96 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 35 T 7.10 4.18 4.29 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 1.26 0.00 0.00 36 S 9.07 4.31 0.00 3.89 3.82 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 37 A 8.67 3.97 1.31 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 0.00 0.00 38 D 7.98 4.28 0.00 2.64 2.74 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 0.00 0.00 0.00 39 E 7.98 4.14 0.00 2.10 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 2.36 0.00 40 V 8.17 3.62 2.21 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 1.05 0.00 0.00 0.95 0.00 0.00 41 Q 8.39 3.93 0.00 2.22 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.58 0.00 0.00 0.00 0.00 0.00 2.32 2.42 0.00 42 R 7.80 3.92 0.00 2.02 1.96 0.00 3.34 0.00 0.00 3.09 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.78 0.00 43 M 7.81 4.03 0.00 2.19 2.04 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.51 0.00 44 M 8.37 3.94 0.00 2.17 1.99 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.49 0.00 45 A 8.06 4.08 1.34 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 0.00 0.00 46 E 7.69 4.08 0.00 2.16 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 0.00 2.50 2.52 0.00 47 I 7.40 4.19 1.81 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.54 0.89 0.00 0.00 48 D 8.54 4.81 0.00 2.78 2.64 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 49 T 8.21 3.88 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 1.23 0.00 0.00 50 D 8.57 4.61 0.00 2.80 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 51 G 7.72 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 52 D 8.42 4.62 0.00 2.87 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 53 G 9.44 3.78 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 0.00 0.00 0.00 0.00 0.00 0.00 54 F 8.05 4.76 0.00 3.09 2.93 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 0.00 55 I 8.37 4.57 1.94 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 1.50 0.58 1.05 0.00 0.00 56 D 9.04 4.81 0.00 3.02 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 57 F 8.73 4.60 0.00 3.06 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 58 N 8.36 4.14 0.00 2.85 2.99 0.00 0.00 7.22 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 59 E 9.15 4.04 0.00 2.23 2.22 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 2.37 2.58 0.00 60 F 8.47 4.17 0.00 3.30 3.43 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.43 3.49 1.81 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.34 0.74 0.00 0.00 62 S 8.01 4.05 0.00 4.04 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 63 F 7.84 3.96 0.00 3.00 3.06 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 64 C 8.02 4.08 0.00 2.97 2.83 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 0.00 0.00 0.00 65 N 8.12 4.26 0.00 2.71 2.81 0.00 0.00 7.07 7.19 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 66 A 7.50 4.18 1.16 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 0.00 0.00 67 N 7.33 4.81 0.00 2.13 2.37 0.00 0.00 6.57 7.64 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 68 P 0.00 4.32 0.00 2.22 2.26 0.00 3.68 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.98 0.00 69 G 7.89 3.51 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 0.00 0.00 0.00 70 L 7.82 4.05 0.00 1.80 1.83 1.00 0.99 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 71 M 8.12 4.12 0.00 2.06 2.22 0.00 0.00 0.00 0.00 0.00 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.87 0.00 72 K 7.72 4.04 0.00 1.98 1.89 0.00 1.71 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.49 1.73 7.81 73 D 8.04 4.53 0.00 2.95 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 74 V 8.27 3.79 2.33 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 1.08 0.00 0.00 1.07 0.00 0.00 75 A 8.39 3.70 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 76 K 7.95 4.15 0.00 1.88 1.91 0.00 1.70 0.00 0.00 1.66 0.00 0.00 3.11 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.74 1.61 7.81 77 V 7.06 4.08 2.30 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 0.46 0.00 0.00 0.96 0.00 0.00 78 F 9.09 4.34 0.00 3.01 3.01 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