NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.8684 8.3393 109.7360 45.5011 0.0000 171.9006 2 S 4.3285 7.8328 114.8552 57.0561 63.7330 173.1062 3 S 4.3708 8.7449 123.7899 57.5533 65.4418 176.2495 4 G 4.1493 7.7934 115.7582 45.4275 0.0000 173.3938 5 S 4.3205 8.5848 119.1083 59.6783 64.7774 175.5853 6 S 4.5243 7.8417 117.2335 56.9506 63.1539 173.0359 7 G 4.1638 7.3826 123.7770 45.7600 0.0000 172.1468 8 N 5.0631 7.6559 118.3101 50.1544 42.6022 174.7578 9 L 4.2825 8.2642 120.9735 54.7356 42.5682 176.5562 10 K 4.4946 8.1669 120.8233 55.1941 35.2090 175.4323 11 D 4.8808 8.5553 125.2899 52.5680 43.0982 174.1539 12 V 4.5208 8.2369 123.8425 61.9779 33.1365 173.8135 13 Y 4.9637 8.8304 126.3520 56.1492 41.0272 175.1993 14 V 4.8592 8.1163 122.9581 59.7826 34.0340 175.4281 15 S 5.0544 8.6369 119.4457 57.8005 63.5074 174.0062 16 I 4.6026 8.0059 116.3813 59.9887 38.2359 174.8487 17 A 4.4287 7.6879 120.1134 51.9907 21.0878 176.3278 18 D 4.5616 8.4003 121.4526 54.2486 42.5985 174.4565 19 Y 4.5865 7.7042 126.4079 55.9122 41.4078 175.8777 20 E 3.5344 7.5956 124.4250 56.5902 30.2759 172.7397 21 G 3.7806 6.4189 114.4084 44.7079 0.0000 172.8287 22 D 4.6221 8.2820 126.3184 53.2696 41.7557 177.3880 23 E 3.8692 8.5833 116.9989 59.3064 29.9443 177.9831 24 E 4.1483 8.1679 118.3154 58.4601 30.1131 176.6960 25 T 4.3979 7.0299 105.3494 60.7963 70.3832 173.1792 26 A 4.8268 8.6387 122.8323 50.5342 21.1921 176.4530 27 G 4.4391 8.4092 106.4605 45.1843 0.0000 172.3613 28 F 5.3921 7.7540 113.9443 56.2792 41.4729 172.5226 29 Q 5.0031 8.8233 115.2766 52.9666 31.6852 174.7477 30 E 3.9776 8.8944 122.4034 57.6319 30.0622 175.9389 31 G 4.1331 8.7846 117.5558 45.5619 0.0000 173.4503 32 V 4.3790 7.9472 112.8529 59.6844 34.9060 175.1332 33 S 4.8107 8.4286 118.3938 57.5705 64.6221 173.3155 34 M 5.4737 8.5287 123.9841 52.5485 35.4878 175.0205 35 E 4.5414 8.3373 120.4850 54.0537 32.4322 174.8325 36 V 3.6141 8.4997 128.0814 64.3293 31.4596 174.7309 37 L 4.4687 8.9085 127.4692 55.9840 42.8632 176.2725 38 E 4.7950 7.7403 117.2094 54.4877 34.0458 174.0617 39 R 5.1502 8.3299 120.4588 55.0989 33.9333 175.0327 40 N 5.1506 10.0601 122.3058 51.5354 40.3253 174.7650 41 P 4.5435 0.0000 0.0000 64.9262 31.7268 177.2393 42 N 4.5483 8.1316 115.9028 53.6275 37.7370 175.1823 43 G 4.0050 8.1368 108.2132 45.5610 0.0000 173.9497 44 W 4.4948 9.2384 121.6518 56.4470 30.0846 175.6876 45 W 5.5878 9.1158 124.4636 55.2026 32.3454 174.6279 46 Y 4.2289 8.3239 125.2570 57.0032 38.6793 174.2261 47 C 4.7159 7.8995 125.1483 57.2846 31.8315 173.2599 48 Q 4.0355 8.0953 119.5116 54.3742 31.1365 174.1248 49 I 3.6450 8.1829 128.3714 61.0959 38.0786 176.9947 50 L 4.3780 8.3146 131.1866 54.0122 40.6283 177.7634 51 D 4.2363 8.0665 120.3323 55.8813 40.2247 176.6127 52 G 4.3615 8.0756 114.5810 45.6117 0.0000 175.7885 53 V 3.8471 7.4069 119.8598 63.5692 32.1746 176.9789 54 K 4.6622 7.0100 113.7719 55.4728 33.9127 173.0761 55 P 4.4200 0.0000 0.0000 63.7808 32.8502 176.7552 56 F 4.7835 7.6084 114.0362 56.5959 41.5541 173.1720 57 K 4.4705 10.3199 119.8120 54.5564 34.8633 174.1601 58 G 4.0168 8.2021 110.4588 44.2603 0.0000 172.7829 59 W 4.8086 9.3362 126.1218 58.0372 29.6711 175.9361 60 V 4.9100 9.2155 118.3995 58.4333 35.2373 173.3726 61 P 3.5680 0.0000 0.0000 62.1504 31.6195 177.4114 62 S 3.4716 7.2524 119.7184 60.8469 62.6447 176.4902 63 N 4.2365 7.7053 117.2126 55.9080 38.4194 174.7029 64 Y 4.5553 8.3546 115.8312 57.7174 38.3526 174.5696 65 L 5.2175 7.8415 118.7617 53.1386 46.0098 175.7923 66 E 4.7334 9.0057 122.7135 53.7926 33.3838 174.2175 67 K 2.5748 8.5677 127.6089 56.0456 32.4602 177.5215 68 K 4.1953 7.0998 132.9820 55.0117 30.7333 175.6070 69 N 4.3605 7.7570 120.6161 56.5504 39.7348 175.4856 70 S 4.4020 7.7729 112.2864 58.1829 63.6697 173.1086 71 G 4.2231 8.0387 110.4098 42.7694 0.0000 170.4523 72 P 4.4018 0.0000 0.0000 63.0922 32.0524 175.5733 73 S 3.5841 8.3159 111.3655 59.7944 59.8070 173.3939 74 S 4.4582 7.8822 115.8521 57.4273 61.5800 173.6721 75 G 3.7764 8.2235 115.4411 46.2590 0.0000 171.5466 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 G 8.34 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 2 S 7.83 4.33 0.00 4.06 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 3 S 8.74 4.37 0.00 3.99 3.83 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 4 G 7.79 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 0.00 0.00 0.00 0.00 5 S 8.58 4.32 0.00 3.98 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 6 S 7.84 4.52 0.00 3.87 3.83 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 7 G 7.38 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 0.00 0.00 0.00 8 N 7.66 5.06 0.00 2.65 2.66 0.00 0.00 6.91 7.85 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 9 L 8.26 4.28 0.00 1.61 1.58 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 10 K 8.17 4.49 0.00 1.64 1.60 0.00 1.78 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.31 1.45 7.81 11 D 8.56 4.88 0.00 2.57 2.71 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 12 V 8.24 4.52 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 0.99 0.00 0.00 0.93 0.00 0.00 13 Y 8.83 4.96 0.00 2.96 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 14 V 8.12 4.86 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 0.76 0.00 0.00 0.99 0.00 0.00 15 S 8.64 5.05 0.00 4.26 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 16 I 8.01 4.60 1.85 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.64 0.99 0.00 0.00 17 A 7.69 4.43 1.02 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 0.00 0.00 0.00 0.00 0.00 18 D 8.40 4.56 0.00 2.78 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.70 4.59 0.00 1.85 1.55 0.00 0.00 0.00 0.00 0.00 0.00 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 7.60 3.53 0.00 1.68 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 2.09 2.15 0.00 21 G 6.42 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 22 D 8.28 4.62 0.00 2.77 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 23 E 8.58 3.87 0.00 2.05 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 2.25 2.30 0.00 24 E 8.17 4.15 0.00 1.89 1.95 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 2.23 2.15 0.00 25 T 7.03 4.40 4.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 26 A 8.64 4.83 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 27 G 8.41 4.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.75 5.39 0.00 3.34 3.39 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 29 Q 8.82 5.00 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.31 7.05 0.00 0.00 0.00 0.00 0.00 2.34 2.27 0.00 30 E 8.89 3.98 0.00 2.07 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 2.35 2.48 0.00 31 G 8.78 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.95 4.38 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 1.00 0.00 0.00 1.06 0.00 0.00 33 S 8.43 4.81 0.00 3.71 3.76 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 34 M 8.53 5.47 0.00 1.82 1.94 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.08 0.00 35 E 8.34 4.54 0.00 1.94 1.71 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 2.23 2.24 0.00 36 V 8.50 3.61 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 0.44 0.00 0.00 0.61 0.00 0.00 37 L 8.91 4.47 0.00 1.54 1.63 0.71 0.63 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 38 E 7.74 4.79 0.00 1.97 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.54 0.00 39 R 8.33 5.15 0.00 1.43 1.27 0.00 2.21 0.00 0.00 2.25 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 1.16 0.00 40 N 10.06 5.15 0.00 3.25 2.96 0.00 0.00 6.05 7.51 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 41 P 0.00 4.54 0.00 2.23 2.24 0.00 3.81 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 1.98 0.00 42 N 8.13 4.55 0.00 2.99 3.05 0.00 0.00 6.15 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 G 8.14 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 0.00 0.00 0.00 44 W 9.24 4.49 0.00 3.51 3.50 0.00 0.00 0.00 0.00 0.00 0.00 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 W 9.12 5.59 0.00 3.27 3.04 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.32 4.23 0.00 1.43 2.18 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.90 4.72 0.00 2.68 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 48 Q 8.10 4.04 0.00 1.89 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.87 6.98 0.00 0.00 0.00 0.00 0.00 2.20 2.29 0.00 49 I 8.18 3.64 1.07 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 1.04 0.11 0.41 0.00 0.00 50 L 8.31 4.38 0.00 1.46 1.60 0.87 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 51 D 8.07 4.24 0.00 2.44 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 52 G 8.08 4.36 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 0.00 53 V 7.41 3.85 2.10 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 0.84 0.00 0.00 0.96 0.00 0.00 54 K 7.01 4.66 0.00 1.98 1.90 0.00 1.69 0.00 0.00 1.86 0.00 0.00 3.23 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.58 7.81 55 P 0.00 4.42 0.00 2.02 2.00 0.00 3.83 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.94 0.00 56 F 7.61 4.78 0.00 3.10 3.19 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 57 K 10.32 4.47 0.00 1.67 1.38 0.00 1.71 0.00 0.00 0.91 0.00 0.00 2.70 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.15 1.45 7.81 58 G 8.20 4.02 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 0.00 0.00 0.00 0.00 0.00 0.00 59 W 9.34 4.81 0.00 3.34 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 V 9.22 4.91 1.88 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 0.84 0.00 0.00 0.86 0.00 0.00 61 P 0.00 3.57 0.00 1.64 0.97 0.00 3.29 0.00 0.00 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.56 0.00 62 S 7.25 3.47 0.00 2.72 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 63 N 7.71 4.24 0.00 2.70 2.80 0.00 0.00 6.82 7.38 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 64 Y 8.35 4.56 0.00 3.07 3.20 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 0.00 0.00 0.00 65 L 7.84 5.22 0.00 1.71 1.82 0.88 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 66 E 9.01 4.73 0.00 2.04 1.71 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 2.10 2.19 0.00 67 K 8.57 2.57 0.00 1.52 1.53 0.00 1.74 0.00 0.00 1.56 0.00 0.00 2.73 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.14 1.12 7.81 68 K 7.10 4.20 0.00 1.77 1.72 0.00 1.83 0.00 0.00 1.59 0.00 0.00 2.92 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.54 1.31 7.81 69 N 7.76 4.36 0.00 2.65 2.78 0.00 0.00 7.30 7.61 0.00 0.00 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 S 7.77 4.40 0.00 3.87 3.75 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 71 G 8.04 4.22 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 0.00 72 P 0.00 4.40 0.00 2.18 2.06 0.00 3.90 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.97 0.00 73 S 8.32 3.58 0.00 4.03 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 74 S 7.88 4.46 0.00 3.81 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 75 G 8.22 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