NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4507 8.3193 115.4126 57.4246 64.1385 173.3586 2 P 4.3098 0.0000 0.0000 60.1572 32.6711 176.0083 3 C 4.4236 9.0635 116.0862 58.4783 31.3699 175.2189 4 Q 4.4154 8.5740 119.8477 56.8577 28.2916 176.2331 5 K 4.5994 7.8333 114.9434 56.1104 33.7905 176.2001 6 C 4.6708 7.6073 115.1330 60.3092 30.6314 175.4680 7 T 3.7442 8.3202 113.1463 66.6662 67.0625 174.4421 8 S 4.8923 8.9754 117.4149 58.7154 64.7118 176.2170 9 G 4.0854 7.4245 107.2261 45.1316 0.0000 174.7752 10 C 4.2148 8.0009 119.0148 59.0640 31.5412 172.7845 11 K 4.2512 8.4565 126.2991 57.3335 33.1228 176.4257 12 C 4.3047 7.8857 118.3002 59.2697 28.2631 173.2466 13 A 4.2666 8.5463 128.0170 54.2845 19.1756 176.7959 14 T 4.6226 7.2840 111.1561 61.1308 73.8365 174.2730 15 K 4.1688 8.4908 121.0309 59.3976 32.3846 178.6615 16 E 4.0994 7.9946 120.3645 59.6449 29.6729 178.4718 17 E 4.1999 8.0848 117.2404 58.5573 29.7015 178.4470 18 C 4.1953 7.8997 118.9979 62.1870 31.3510 174.8045 19 S 4.8190 7.4655 114.1047 58.7042 62.3619 174.9859 20 K 4.2593 7.8322 122.8628 58.1246 32.8982 176.7811 21 T 4.3720 7.7348 110.0857 62.6446 68.6143 172.8918 22 C 4.6857 8.0747 117.0523 59.6793 31.8035 173.4704 23 T 4.5972 8.4177 113.5482 63.7028 70.0862 173.3146 24 K 4.5736 7.5842 118.9307 53.9305 36.2729 174.4390 25 P 4.4705 0.0000 0.0000 62.3334 30.3691 176.9052 26 C 4.3555 8.2176 124.3969 60.3500 28.0090 175.0497 27 S 4.6262 8.6846 119.2338 59.2471 61.8230 175.0412 28 C 4.8320 7.9097 112.2084 58.7799 35.0466 175.6863 29 C 4.4250 7.8459 117.1839 58.6380 27.6334 170.4639 30 P 4.5677 0.0000 0.0000 62.9256 32.1714 176.4244 31 K 4.1435 8.3679 116.4581 57.1655 32.8262 176.6453 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 8.32 4.45 0.00 3.99 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 2 P 0.00 4.31 0.00 2.28 2.08 0.00 3.77 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 1.98 2.01 0.00 3 C 9.06 4.42 0.00 3.12 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 4 Q 8.57 4.42 0.00 2.06 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.94 0.00 0.00 0.00 0.00 0.00 2.34 2.32 0.00 5 K 7.83 4.60 0.00 1.69 1.77 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.32 1.41 7.81 6 C 7.61 4.67 0.00 3.09 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 7 T 8.32 3.74 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 S 8.98 4.89 0.00 3.97 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 9 G 7.42 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.00 4.21 0.00 3.06 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 11 K 8.46 4.25 0.00 1.90 1.90 0.00 1.62 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.35 1.45 7.81 12 C 7.89 4.30 0.00 2.98 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 13 A 8.55 4.27 1.28 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 0.00 0.00 0.00 14 T 7.28 4.62 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 15 K 8.49 4.17 0.00 1.90 1.94 0.00 1.59 0.00 0.00 1.70 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.41 1.47 7.81 16 E 7.99 4.10 0.00 2.00 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 0.00 2.40 2.34 0.00 17 E 8.08 4.20 0.00 2.01 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 2.39 2.36 0.00 18 C 7.90 4.20 0.00 3.17 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 19 S 7.47 4.82 0.00 4.07 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 20 K 7.83 4.26 0.00 1.73 2.03 0.00 1.67 0.00 0.00 1.63 0.00 0.00 3.06 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.37 1.46 7.81 21 T 7.73 4.37 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 22 C 8.07 4.69 0.00 3.11 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 23 T 8.42 4.60 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 24 K 7.58 4.57 0.00 1.66 1.68 0.00 1.63 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.34 1.47 7.81 25 P 0.00 4.47 0.00 2.18 2.22 0.00 3.78 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.10 0.00 26 C 8.22 4.36 0.00 3.01 3.03 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 27 S 8.68 4.63 0.00 3.91 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 28 C 7.91 4.83 0.00 3.10 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 29 C 7.85 4.43 0.00 2.98 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 30 P 0.00 4.57 0.00 2.17 2.09 0.00 3.75 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.94 0.00 31 K 8.37 4.14 0.00 1.88 1.83 0.00 1.60 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.38 1.42 7.81