NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.7367 8.3544 109.7359 46.3268 0.0000 173.2474 2 S 3.4876 8.7783 120.7750 57.1792 62.5985 170.2473 3 S 4.3192 8.3870 119.5778 57.5319 65.3580 173.2563 4 G 3.9667 8.4511 114.8076 43.8347 0.0000 171.5134 5 S 4.5445 8.4702 119.3972 57.0353 63.4754 172.8506 6 S 4.6201 7.9771 120.5229 56.5689 65.5302 172.9101 7 G 4.0854 8.8948 112.3561 46.3874 0.0000 174.6418 8 G 3.8105 8.5873 111.8214 45.8344 0.0000 171.0888 9 E 4.7125 9.5227 117.6815 54.4948 32.0032 175.6655 10 E 4.6265 8.7807 124.8176 56.3126 30.7908 175.3813 11 Y 4.9922 9.3950 122.4148 56.2735 42.5350 174.5135 12 I 4.8237 8.7314 122.9143 59.3082 40.0999 174.8985 13 A 4.5320 8.1989 128.3201 51.2853 18.4190 178.2155 14 L 3.6888 8.6371 123.3933 57.7366 42.1832 177.5952 15 Y 4.8436 7.6667 113.6016 55.1244 41.8572 172.8902 16 P 4.6597 0.0000 0.0000 63.1282 32.3038 174.8435 17 Y 4.6046 8.6510 127.5542 55.6094 40.5690 174.3186 18 S 4.7550 8.1814 122.2281 56.4817 63.5142 173.4882 19 S 4.4773 8.0600 119.7504 56.1521 64.5259 175.7237 20 V 3.7436 8.2368 117.6064 63.4246 31.8804 176.1948 21 E 4.4538 7.4495 118.5780 54.5456 30.2919 175.1753 22 P 4.6562 0.0000 0.0000 63.7783 32.1210 177.6846 23 G 3.6889 7.9573 108.5036 48.7776 0.0000 173.5096 24 D 5.1142 7.9717 121.2016 53.0877 42.5785 175.0194 25 L 4.5548 9.4829 129.3809 55.6549 42.8466 175.9460 26 T 4.7290 8.5817 116.7739 60.2075 70.4139 173.6992 27 F 5.0957 8.0933 119.6493 56.1775 42.0132 173.2837 28 T 4.8623 8.4882 109.4386 59.2642 71.1914 173.1290 29 E 4.3899 8.5568 123.0054 57.4352 30.0050 175.4285 30 G 4.1218 9.1142 114.7558 45.6824 0.0000 174.0014 31 E 4.0650 7.8396 118.1379 56.9892 30.9899 176.6932 32 E 4.5906 8.6255 121.5162 55.2058 30.8000 175.3027 33 I 4.2735 8.7326 126.9971 59.5796 39.5141 175.0167 34 L 4.9715 9.0791 130.2634 53.6900 42.4798 175.4595 35 V 4.5953 9.2891 128.4022 63.1729 32.4690 176.1395 36 T 4.5675 8.6897 114.6652 62.8072 71.4238 174.0239 37 Q 4.5719 8.1419 121.4426 53.4615 31.4334 175.0220 38 K 4.3734 8.6283 123.8158 54.8071 32.7468 175.6160 39 D 4.7951 8.4048 124.1787 53.0851 42.0210 178.0930 40 G 3.9558 8.2983 116.8488 46.9492 0.0000 173.5314 41 E 4.2092 9.0065 123.0962 58.0481 30.1013 175.8856 42 W 4.3306 8.1702 118.9339 55.5751 30.5257 175.9972 43 W 4.9832 7.1846 123.3978 55.2344 32.4856 174.8421 44 T 4.7159 9.7256 119.2732 62.5866 69.6969 175.2698 45 G 4.6785 9.0491 114.2449 45.3852 0.0000 171.8489 46 S 5.2523 8.4267 113.3771 57.3036 68.2264 174.2890 47 I 4.3916 7.9889 122.2427 60.7827 40.1357 174.5526 48 G 4.1132 9.8230 119.4381 45.6761 0.0000 174.9436 49 D 4.5470 7.5651 117.4280 53.3683 42.6466 175.7943 50 R 4.7140 7.9141 118.4940 55.0330 32.4202 175.3154 51 S 4.8987 8.0681 113.7940 56.8744 67.1648 173.9775 52 G 4.2290 7.7880 109.0898 46.7329 0.0000 171.2981 53 I 5.1781 7.6338 113.2182 59.7576 40.3937 174.6498 54 F 5.3785 8.2166 116.6554 55.8556 41.8702 171.3143 55 P 2.9700 0.0000 0.0000 61.5525 31.3499 177.4297 56 S 3.7861 6.8126 117.2338 59.9586 62.6859 174.4692 57 N 4.6032 7.5826 118.0181 54.3598 38.8348 174.0198 58 Y 4.9404 8.4715 115.3899 58.1646 39.4932 175.3447 59 V 4.8121 7.8533 110.8175 59.7338 35.9666 174.4695 60 K 4.9992 9.3351 123.2409 54.1180 36.2883 173.3834 61 P 3.5264 0.0000 0.0000 61.8645 31.9127 175.3255 62 K 3.7714 8.2987 127.4212 56.8519 32.2469 174.9960 63 D 4.6406 8.3648 126.9944 52.5616 42.0559 175.5399 64 S 4.6208 8.3558 120.6852 55.7968 65.1225 173.7407 65 G 3.8271 8.6185 116.3343 45.1450 0.0000 172.1717 66 P 4.5631 0.0000 0.0000 60.7713 29.5640 176.1549 67 S 3.9811 7.7015 114.3506 59.9585 63.3480 175.8395 68 S 4.2405 8.4324 118.8191 58.4176 62.9281 173.7174 69 G 4.0178 8.5970 114.5763 45.3429 0.0000 171.2197 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 8.35 3.74 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 0.00 0.00 0.00 2 S 8.78 3.49 0.00 4.08 3.85 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 0.00 0.00 0.00 0.00 3 S 8.39 4.32 0.00 3.84 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 4 G 8.45 3.97 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 0.00 0.00 0.00 5 S 8.47 4.54 0.00 3.83 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 6 S 7.98 4.62 0.00 3.80 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 7 G 8.89 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 8 G 8.59 3.81 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 0.00 0.00 0.00 0.00 0.00 0.00 9 E 9.52 4.71 0.00 2.18 2.17 0.00 0.00 0.00 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 2.30 0.00 10 E 8.78 4.63 0.00 1.91 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 0.00 2.38 2.41 0.00 11 Y 9.40 4.99 0.00 2.94 2.67 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 12 I 8.73 4.82 1.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.92 0.93 0.00 0.00 13 A 8.20 4.53 1.33 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 0.00 0.00 0.00 0.00 0.00 0.00 14 L 8.64 3.69 0.00 1.07 0.62 0.88 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 15 Y 7.67 4.84 0.00 3.01 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 16 P 0.00 4.66 0.00 2.14 2.22 0.00 3.96 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.05 0.00 17 Y 8.65 4.60 0.00 2.98 1.83 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 18 S 8.18 4.75 0.00 3.72 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 19 S 8.06 4.48 0.00 4.11 3.92 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 20 V 8.24 3.74 2.05 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 0.66 0.00 0.00 0.89 0.00 0.00 21 E 7.45 4.45 0.00 1.98 1.86 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 2.27 2.37 0.00 22 P 0.00 4.66 0.00 2.20 2.18 0.00 3.77 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.97 0.00 23 G 7.96 3.69 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 0.00 0.00 0.00 24 D 7.97 5.11 0.00 2.94 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 25 L 9.48 4.55 0.00 1.78 1.99 1.07 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 26 T 8.58 4.73 4.20 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 1.27 0.00 0.00 27 F 8.09 5.10 0.00 3.09 3.15 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 28 T 8.49 4.86 4.31 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 1.25 0.00 0.00 29 E 8.56 4.39 0.00 1.97 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 2.36 2.38 0.00 30 G 9.11 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 E 7.84 4.07 0.00 2.17 1.90 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 2.38 2.55 0.00 32 E 8.63 4.59 0.00 1.81 1.87 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 2.19 2.27 0.00 33 I 8.73 4.27 1.34 0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.20 0.39 0.00 0.00 34 L 9.08 4.97 0.00 1.73 1.69 0.99 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 35 V 9.29 4.60 2.28 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 1.13 0.00 0.00 1.18 0.00 0.00 36 T 8.69 4.57 4.26 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 1.32 0.00 0.00 37 Q 8.14 4.57 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.54 6.89 0.00 0.00 0.00 0.00 0.00 2.34 2.35 0.00 38 K 8.63 4.37 0.00 1.18 0.74 0.00 0.61 0.00 0.00 0.61 0.00 0.00 2.50 0.00 0.00 2.65 0.00 0.00 0.00 0.00 0.80 0.98 7.81 39 D 8.40 4.80 0.00 2.75 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 G 8.30 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 0.00 0.00 0.00 41 E 9.01 4.21 0.00 2.12 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.24 0.00 42 W 8.17 4.33 0.00 3.13 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 43 W 7.18 4.98 0.00 2.97 2.90 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 44 T 9.73 4.72 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 45 G 9.05 4.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.43 5.25 0.00 3.80 3.92 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 47 I 7.99 4.39 1.92 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 1.45 0.88 1.01 0.00 0.00 48 G 9.82 4.11 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 0.00 0.00 0.00 0.00 0.00 0.00 49 D 7.57 4.55 0.00 2.65 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 50 R 7.91 4.71 0.00 2.11 1.90 0.00 3.17 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 51 S 8.07 4.90 0.00 3.75 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 52 G 7.79 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 53 I 7.63 5.18 2.09 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.47 0.99 0.00 0.00 54 F 8.22 5.38 0.00 3.12 3.36 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 55 P 0.00 2.97 0.00 1.34 0.61 0.00 3.09 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.44 0.00 56 S 6.81 3.79 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 57 N 7.58 4.60 0.00 2.63 3.02 0.00 0.00 6.87 7.53 0.00 0.00 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 Y 8.47 4.94 0.00 2.97 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 59 V 7.85 4.81 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 0.24 0.00 0.00 0.76 0.00 0.00 60 K 9.34 5.00 0.00 1.72 1.85 0.00 1.24 0.00 0.00 1.60 0.00 0.00 2.81 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.44 1.27 7.81 61 P 0.00 3.53 0.00 1.88 1.77 0.00 3.75 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 1.92 1.96 0.00 62 K 8.30 3.77 0.00 1.68 1.81 0.00 1.81 0.00 0.00 1.58 0.00 0.00 2.80 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.38 1.33 7.81 63 D 8.36 4.64 0.00 2.73 2.50 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 64 S 8.36 4.62 0.00 3.77 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 65 G 8.62 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 0.00 0.00 0.00 66 P 0.00 4.56 0.00 2.18 2.09 0.00 3.79 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.93 0.00 67 S 7.70 3.98 0.00 3.98 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 68 S 8.43 4.24 0.00 3.95 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 69 G 8.60 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