NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4690 8.3349 116.7968 58.3556 64.3317 175.0525 2 R 4.1242 8.2888 126.4675 55.0173 27.4365 169.2100 3 V 4.4290 7.5342 117.0783 60.5779 35.6064 174.0290 4 C 4.2359 9.0113 128.5818 59.4786 31.5330 174.3447 5 Q 4.0778 8.5331 127.2758 58.2398 28.6306 177.8906 6 V 4.0632 7.8141 116.2446 62.7931 32.6124 176.8462 7 T 4.1579 7.9437 108.6541 60.9877 69.7319 175.7543 8 G 3.8803 8.7484 109.4472 44.9832 0.0000 173.4411 9 K 3.8742 7.8546 120.1486 56.6827 32.1712 176.3920 10 R 5.2979 8.1332 118.9268 52.3551 32.4671 172.8921 11 P 4.7422 0.0000 0.0000 62.4770 32.3058 176.5776 12 V 4.6426 8.8533 116.6113 59.9267 35.1237 174.4965 13 T 5.1354 7.6415 111.3311 59.9231 70.8564 173.9152 14 G 4.3601 8.2086 108.2151 46.4705 0.0000 171.2116 15 N 5.5376 8.8600 116.6781 51.2212 41.1169 174.4809 16 N 4.5579 8.9009 115.7687 53.1538 40.7716 175.2369 17 R 3.6520 8.4020 113.2108 56.3990 27.0266 176.7256 18 S 4.4749 7.8638 115.0020 58.3550 63.8351 174.2919 19 H 4.2361 9.1145 115.5944 59.6317 28.5029 177.5551 20 A 3.9636 8.0178 120.0756 53.6726 18.1533 177.5687 21 L 3.7368 7.7067 113.9620 55.6493 39.6223 174.2170 22 N 4.7257 8.0953 117.3692 52.1685 39.2952 174.7533 23 A 4.1556 8.6700 127.1755 52.2402 19.2775 176.4935 24 T 4.5270 8.4585 112.2929 59.3963 71.7264 173.4842 25 K 4.2249 8.9407 125.7996 57.5810 32.4962 176.6465 26 R 4.4866 9.8935 120.2512 55.7278 32.7558 173.5910 27 R 4.9565 8.2740 115.7174 55.4261 34.4899 174.5084 28 F 4.9382 9.2820 121.4766 55.7998 41.4450 174.8639 29 L 5.0991 8.3191 121.4949 53.3441 43.5325 174.3509 30 P 4.4371 0.0000 0.0000 62.8692 32.1975 176.3105 31 N 4.7199 8.3957 119.0116 52.5079 38.3622 173.3662 32 L 5.1149 7.9835 123.5048 53.6906 43.8949 176.2383 33 H 4.7857 9.5716 114.8233 55.5283 33.1859 174.4911 34 S 4.1200 8.0114 106.0170 58.8716 61.3198 170.3450 35 H 4.7030 8.1247 125.6232 54.0584 33.0690 172.7879 36 R 4.3009 7.7054 124.4243 55.2729 30.4616 175.2186 37 F 5.0863 8.9850 126.4495 56.0501 41.0170 175.2668 38 W 5.2941 9.2997 132.8831 57.4074 31.2788 175.6258 39 V 3.8475 6.6813 118.8204 61.9768 32.5885 177.1940 40 E 3.7110 6.2238 125.0266 57.4028 29.3763 175.8206 41 S 4.2196 7.6225 110.2010 60.2350 62.5310 173.8266 42 E 4.4536 7.4763 115.4889 55.2394 31.7318 175.8556 43 K 3.0821 7.0249 114.7030 55.4758 29.5677 173.1723 44 R 4.1432 5.8400 119.5995 55.8705 34.0165 173.3110 45 F 6.1756 8.7697 121.9035 55.4549 39.3139 175.0287 46 V 3.9328 8.3882 117.4682 61.2909 32.7325 175.4381 47 T 5.2608 8.4274 121.2648 59.4043 66.4655 173.4063 48 L 4.3584 8.3141 125.6298 54.1842 44.1007 176.0756 49 R 4.7304 8.6101 121.7913 55.4083 30.7999 174.9230 50 V 4.8450 8.3653 126.2163 60.8595 35.4994 173.9733 51 S 5.6824 8.7624 119.9274 56.2596 64.8223 173.2354 52 A 4.1284 8.6690 125.3056 54.0704 18.2510 176.1504 53 K 4.4645 9.3268 126.1511 57.0321 31.4943 178.7207 54 G 3.6427 8.6155 105.0444 48.1342 0.0000 175.1079 55 M 4.1234 8.1260 121.1540 58.3461 31.6336 178.8130 56 R 4.0478 7.5935 117.6283 59.4149 30.1211 179.4017 57 V 3.5690 7.8925 117.9662 66.0159 31.5183 177.9551 58 I 3.5641 7.7007 119.0621 64.7101 36.7110 177.9167 59 D 4.3500 8.3722 118.4787 56.5990 40.5749 177.5843 60 K 4.2798 7.2439 117.9287 58.3899 33.1248 178.1391 61 K 4.0323 8.3189 119.1846 56.5253 32.5229 177.6579 62 G 3.9483 8.0772 108.7067 46.0322 0.0000 174.3494 63 I 3.4506 8.2988 124.1508 64.4766 36.8906 178.3228 64 D 4.0485 7.9355 118.2449 57.5705 40.9133 178.6029 65 T 4.0334 7.9497 116.3972 66.4590 68.1642 177.2639 66 V 3.6753 7.4548 119.6686 65.8469 31.2488 177.5751 67 L 3.3926 8.4791 118.3405 56.2214 41.3599 179.1965 68 A 3.8682 7.7166 121.7318 55.2209 18.4239 177.7805 69 E 4.2130 7.2837 114.6402 57.4317 31.8564 174.6625 70 L 3.8781 8.6468 120.0539 56.2616 40.4505 176.8703 71 R 3.9825 7.9128 118.8671 59.6967 30.1394 178.1124 72 A 4.2431 7.8832 117.4055 53.2779 18.7663 177.7351 73 R 4.2936 7.8843 114.5819 56.0716 31.2452 175.9888 74 G 3.8945 8.7876 107.7225 45.8766 0.0000 174.4331 75 E 4.1266 8.1495 118.8261 56.0862 29.3777 175.9214 76 K 3.9677 8.0195 119.9645 54.6890 33.3929 176.6804 77 Y 4.0966 8.0230 123.2850 56.6045 39.3568 171.0723 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 S 8.33 4.47 0.00 3.89 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 2 R 8.29 4.12 0.00 1.96 1.90 0.00 3.07 0.00 0.00 3.30 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.68 0.00 3 V 7.53 4.43 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 0.81 0.00 0.00 0.94 0.00 0.00 4 C 9.01 4.24 0.00 3.00 2.91 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 0.00 0.00 0.00 0.00 5 Q 8.53 4.08 0.00 2.12 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.57 0.00 0.00 0.00 0.00 0.00 2.44 2.66 0.00 6 V 7.81 4.06 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 0.77 0.00 0.00 0.89 0.00 0.00 7 T 7.94 4.16 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 1.21 0.00 0.00 8 G 8.75 3.88 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 0.00 0.00 0.00 9 K 7.85 3.87 0.00 1.87 1.79 0.00 1.61 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.39 7.81 10 R 8.13 5.30 0.00 1.88 1.92 0.00 2.64 0.00 0.00 3.89 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.57 0.00 11 P 0.00 4.74 0.00 1.99 2.04 0.00 3.65 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.21 0.00 12 V 8.85 4.64 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 0.99 0.00 0.00 13 T 7.64 5.14 4.30 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 1.25 0.00 0.00 14 G 8.21 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 15 N 8.86 5.54 0.00 2.64 2.77 0.00 0.00 7.17 8.00 0.00 0.00 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 N 8.90 4.56 0.00 2.57 2.83 0.00 0.00 7.08 7.66 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 17 R 8.40 3.65 0.00 1.92 1.94 0.00 3.41 0.00 0.00 3.31 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.57 0.00 18 S 7.86 4.47 0.00 4.07 3.94 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 0.00 0.00 0.00 19 H 9.11 4.24 0.00 3.25 3.41 0.00 5.85 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 A 8.02 3.96 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 L 7.71 3.74 0.00 1.86 1.85 0.92 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 22 N 8.10 4.73 0.00 2.68 2.77 0.00 0.00 6.94 7.58 0.00 0.00 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 8.67 4.16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 T 8.46 4.53 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 1.21 0.00 0.00 25 K 8.94 4.22 0.00 1.66 1.83 0.00 1.76 0.00 0.00 1.93 0.00 0.00 2.87 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.47 1.43 7.81 26 R 9.89 4.49 0.00 1.71 1.90 0.00 2.21 0.00 0.00 2.66 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 27 R 8.27 4.96 0.00 1.61 1.80 0.00 3.18 0.00 0.00 3.22 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.67 0.00 28 F 9.28 4.94 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 29 L 8.32 5.10 0.00 1.60 1.60 0.92 0.67 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 30 P 0.00 4.44 0.00 2.08 2.06 0.00 3.68 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.23 0.00 31 N 8.40 4.72 0.00 2.79 2.74 0.00 0.00 6.79 6.66 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 32 L 7.98 5.11 0.00 1.50 1.56 0.95 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 33 H 9.57 4.79 0.00 2.96 3.24 0.00 5.76 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.01 4.12 0.00 4.05 4.03 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 0.00 0.00 0.00 35 H 8.12 4.70 0.00 2.95 2.35 0.00 5.66 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 R 7.71 4.30 0.00 1.52 1.31 0.00 2.96 0.00 0.00 3.03 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.52 0.00 37 F 8.98 5.09 0.00 3.29 2.99 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 38 W 9.30 5.29 0.00 3.80 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 39 V 6.68 3.85 1.84 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 0.65 0.00 0.00 0.38 0.00 0.00 40 E 6.22 3.71 0.00 2.43 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 2.31 2.42 0.00 41 S 7.62 4.22 0.00 3.89 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 42 E 7.48 4.45 0.00 1.79 1.76 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 2.16 2.25 0.00 43 K 7.02 3.08 0.00 1.65 1.77 0.00 1.81 0.00 0.00 1.61 0.00 0.00 2.91 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.46 1.56 7.81 44 R 5.84 4.14 0.00 1.72 1.53 0.00 3.16 0.00 0.00 3.31 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.55 0.00 45 F 8.77 6.18 0.00 3.12 2.99 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 46 V 8.39 3.93 2.37 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 0.99 0.00 0.00 1.13 0.00 0.00 47 T 8.43 5.26 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 1.28 0.00 0.00 48 L 8.31 4.36 0.00 1.98 1.72 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 49 R 8.61 4.73 0.00 1.93 1.88 0.00 3.13 0.00 0.00 3.28 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.63 0.00 50 V 8.37 4.84 2.27 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 0.92 0.00 0.00 1.16 0.00 0.00 51 S 8.76 5.68 0.00 4.04 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 52 A 8.67 4.13 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 53 K 9.33 4.46 0.00 1.88 2.18 0.00 1.76 0.00 0.00 1.83 0.00 0.00 2.93 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.36 1.34 7.81 54 G 8.62 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 55 M 8.13 4.12 0.00 2.15 2.20 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.82 2.97 0.00 56 R 7.59 4.05 0.00 1.88 2.01 0.00 3.13 0.00 0.00 3.10 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.75 0.00 57 V 7.89 3.57 2.27 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 1.03 0.00 0.00 0.97 0.00 0.00 58 I 7.70 3.56 1.79 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.11 0.61 0.00 0.00 59 D 8.37 4.35 0.00 2.70 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 60 K 7.24 4.28 0.00 1.74 1.76 0.00 1.79 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.36 1.44 7.81 61 K 8.32 4.03 0.00 1.82 1.81 0.00 1.71 0.00 0.00 1.66 0.00 0.00 3.05 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.45 1.43 7.81 62 G 8.08 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 63 I 8.30 3.45 1.76 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.79 0.64 0.00 0.00 64 D 7.94 4.05 0.00 2.59 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.95 4.03 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 1.17 0.00 0.00 66 V 7.45 3.68 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 0.94 0.00 0.00 0.86 0.00 0.00 67 L 8.48 3.39 0.00 1.46 1.03 0.75 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 68 A 7.72 3.87 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 69 E 7.28 4.21 0.00 1.83 1.92 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 2.31 2.47 0.00 70 L 8.65 3.88 0.00 1.85 1.80 0.86 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 0.00 0.00 0.00 0.00 0.00 0.00 71 R 7.91 3.98 0.00 1.87 2.25 0.00 3.38 0.00 0.00 3.36 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.71 0.00 72 A 7.88 4.24 1.32 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 0.00 0.00 0.00 0.00 0.00 73 R 7.88 4.29 0.00 1.77 2.05 0.00 3.40 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.61 0.00 74 G 8.79 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 75 E 8.15 4.13 0.00 2.03 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 2.35 2.34 0.00 76 K 8.02 3.97 0.00 1.86 1.79 0.00 1.74 0.00 0.00 1.79 0.00 0.00 3.08 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.49 7.81 77 Y 8.02 4.10 0.00 3.18 3.02 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