NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5684 8.1476 120.6061 55.7131 34.1536 174.0592 2 Q 4.4993 8.0332 122.2545 53.9489 32.6440 170.6175 3 I 4.5094 9.1866 113.5799 59.3497 42.5342 175.2879 4 F 4.7903 8.4715 118.9131 55.9993 41.5252 174.6853 5 V 4.5673 8.4537 125.3050 61.2907 32.1900 174.4781 6 K 4.7675 8.9541 131.1505 56.0250 33.7568 176.7818 7 T 4.8376 9.0630 118.0404 59.8630 70.9571 174.8336 8 L 4.2856 8.6461 121.4875 56.4020 42.0169 177.0638 9 T 4.4545 7.6384 106.5084 61.6349 69.1026 174.2178 10 G 3.8762 8.2770 109.1299 46.6817 0.0000 173.5030 11 K 4.7482 7.8646 119.1634 54.4676 35.6516 174.7389 12 T 5.2910 8.5468 121.0061 61.8796 72.5138 173.2913 13 I 4.7222 8.1241 122.8985 59.9041 41.0488 174.8961 14 T 4.6433 8.6799 123.4409 63.2544 69.5180 174.2659 15 L 4.6564 8.2719 124.5681 53.1431 46.5187 174.6043 16 E 4.8111 8.6192 124.3192 54.5706 30.6824 175.2902 17 V 4.7428 8.0423 118.5277 60.3845 36.5370 173.3714 18 E 4.7226 8.5699 118.8627 54.0270 33.1654 175.3685 19 P 4.4732 0.0000 0.0000 64.1285 31.2017 177.1506 20 S 4.6313 7.7011 111.0354 57.9953 64.7852 174.6108 21 D 4.5401 7.8113 123.4129 53.0372 38.9481 175.0690 22 T 4.0872 7.4301 117.7860 61.3295 68.9627 174.3754 23 I 3.7342 8.4955 123.2497 64.6266 36.6190 178.2563 24 E 4.0646 8.0883 116.5635 58.9526 29.8081 178.4037 25 N 4.5049 8.5424 118.4020 56.0043 38.8001 177.4784 26 V 3.5882 7.6037 119.1932 65.9003 31.8283 177.9941 27 K 4.6353 8.5446 119.1880 58.5764 31.7982 178.7936 28 A 4.1706 8.0465 120.9470 54.3905 18.4492 179.7143 29 K 3.9601 8.0383 117.4156 59.4153 31.6569 179.3134 30 I 3.8840 7.6223 119.3997 63.6111 37.3103 177.8875 31 Q 4.3378 7.9189 121.6978 58.6583 28.6484 177.6869 32 D 4.3080 8.0966 118.3591 56.9860 41.3261 177.8611 33 K 4.2563 7.5063 117.4020 58.2020 32.2768 177.5935 34 E 4.4654 8.2456 114.3385 56.3218 32.9573 176.2867 35 G 4.1319 8.1866 105.1851 45.1658 0.0000 173.4369 36 I 4.0085 7.7849 122.0341 59.7234 38.0032 174.1179 37 P 4.5390 0.0000 0.0000 61.5233 32.0233 175.5461 38 P 4.3508 0.0000 0.0000 65.1906 31.3131 176.8168 39 D 4.5420 7.9912 117.0613 55.6185 41.7934 175.9332 40 Q 4.6609 7.9622 115.6747 56.0665 31.6631 175.7446 41 Q 4.6576 8.0138 118.4032 56.2186 30.8874 175.7057 42 R 4.5028 8.4071 120.0278 55.9932 32.0375 172.4161 43 L 5.0504 8.2564 127.0699 53.7182 44.1907 174.8390 44 I 4.9641 9.0465 125.3787 59.9346 42.0620 173.9773 45 F 5.1494 9.6899 125.3848 57.9104 43.0562 173.8098 46 A 3.3221 9.1391 125.3459 52.8185 16.1877 177.5742 47 G 3.9396 8.7381 103.4391 45.7654 0.0000 173.5189 48 K 4.5827 8.3217 118.2136 54.5861 35.6926 174.4488 49 Q 4.9148 8.1920 120.6378 54.0087 30.0572 175.4257 50 L 4.5173 8.4634 126.4579 54.5565 43.3487 175.5429 51 E 4.8878 8.6902 117.4671 54.8073 33.7921 176.7923 52 D 4.6472 9.0887 120.4082 55.6120 40.9827 177.2059 53 G 4.1176 7.9768 106.9811 45.1562 0.0000 173.9181 54 R 4.7996 7.4462 119.8197 55.1175 32.0875 175.0801 55 T 4.8968 7.5697 107.7867 59.7935 71.9517 174.7620 56 L 4.0623 8.4382 122.3839 57.7169 41.2803 179.8129 57 S 4.2095 7.9379 113.8594 60.9621 62.9676 175.4785 58 D 4.3542 7.7394 120.4373 55.8697 40.8755 175.8548 59 Y 5.0783 7.3423 115.7261 57.6675 39.0561 174.6264 60 N 4.3050 8.0541 113.7356 53.4616 37.0395 174.1682 61 I 3.5469 7.5538 118.3562 62.1699 37.4415 175.3162 62 Q 4.6663 8.2900 122.9075 53.4349 32.6623 175.0124 63 K 4.0948 8.4170 116.9557 58.8107 32.7663 176.5556 64 E 4.1250 9.2876 119.2372 57.6740 27.7011 176.8721 65 S 4.1601 7.7038 114.9614 59.4432 63.1314 171.0884 66 T 3.7088 7.6107 124.8317 63.0282 69.0495 170.9292 67 L 5.1728 8.8786 124.5158 53.3904 46.6781 174.7238 68 H 5.5274 9.2927 115.4827 54.5734 33.3331 172.8251 69 L 5.1892 9.0768 121.5715 53.8985 45.9542 174.8612 70 V 4.8310 8.7166 122.7854 61.2748 35.7175 173.5862 71 L 5.4437 8.2167 122.7863 53.6327 44.0605 174.4294 72 R 4.8246 8.4052 117.2339 54.2322 34.7850 175.1900 73 L 4.6389 8.0059 116.1215 55.1289 40.9341 179.1275 74 R 4.0704 8.6654 123.4935 57.0180 30.0915 176.5384 75 G 4.1626 7.7878 114.8438 45.2675 0.0000 172.9065 76 G 3.7586 7.5164 114.4727 46.5223 0.0000 172.9258 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 M 8.15 4.57 0.00 2.08 1.97 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 2 Q 8.03 4.50 0.00 2.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.55 0.00 0.00 0.00 0.00 0.00 2.08 1.84 0.00 3 I 9.19 4.51 1.76 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.61 0.81 0.00 0.00 4 F 8.47 4.79 0.00 2.98 2.94 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 5 V 8.45 4.57 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 1.03 0.00 0.00 0.92 0.00 0.00 6 K 8.95 4.77 0.00 1.93 1.75 0.00 1.70 0.00 0.00 1.73 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.50 7.81 7 T 9.06 4.84 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 1.28 0.00 0.00 8 L 8.65 4.29 0.00 1.67 1.73 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.64 4.45 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 1.22 0.00 0.00 10 G 8.28 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 11 K 7.86 4.75 0.00 1.78 1.63 0.00 1.69 0.00 0.00 1.84 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.38 7.81 12 T 8.55 5.29 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 1.46 0.00 0.00 13 I 8.12 4.72 1.90 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.10 0.93 0.00 0.00 14 T 8.68 4.64 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 0.97 0.00 0.00 15 L 8.27 4.66 0.00 1.48 1.43 0.90 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.62 4.81 0.00 1.92 1.80 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 2.19 2.29 0.00 17 V 8.04 4.74 2.02 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 0.63 0.00 0.00 0.84 0.00 0.00 18 E 8.57 4.72 0.00 1.93 1.74 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 2.28 2.37 0.00 19 P 0.00 4.47 0.00 2.01 2.07 0.00 3.58 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.05 0.00 20 S 7.70 4.63 0.00 3.90 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 21 D 7.81 4.54 0.00 2.82 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 22 T 7.43 4.09 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 1.20 0.00 0.00 23 I 8.50 3.73 1.90 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.11 0.94 0.00 0.00 24 E 8.09 4.06 0.00 2.12 2.19 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 2.27 2.39 0.00 25 N 8.54 4.50 0.00 2.75 2.87 0.00 0.00 6.58 7.71 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 26 V 7.60 3.59 2.24 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 1.00 0.00 0.00 0.99 0.00 0.00 27 K 8.54 4.64 0.00 1.85 1.86 0.00 1.72 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.61 1.50 7.81 28 A 8.05 4.17 1.38 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 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.04 3.96 0.00 2.06 1.84 0.00 1.51 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.54 1.49 7.81 30 I 7.62 3.88 2.02 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 1.52 1.04 0.92 0.00 0.00 31 Q 7.92 4.34 0.00 2.34 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.22 0.00 32 D 8.10 4.31 0.00 2.80 2.84 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 0.00 0.00 0.00 33 K 7.51 4.26 0.00 2.03 1.85 0.00 1.72 0.00 0.00 1.70 0.00 0.00 3.17 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.52 1.63 7.81 34 E 8.25 4.47 0.00 1.90 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 2.24 2.24 0.00 35 G 8.19 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 36 I 7.78 4.01 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.75 0.92 0.00 0.00 37 P 0.00 4.54 0.00 2.22 2.17 0.00 3.70 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.04 0.00 38 P 0.00 4.35 0.00 2.20 2.23 0.00 3.76 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.95 0.00 39 D 7.99 4.54 0.00 2.64 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.96 4.66 0.00 2.04 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.64 0.00 0.00 0.00 0.00 0.00 2.26 2.30 0.00 41 Q 8.01 4.66 0.00 2.02 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 7.10 0.00 0.00 0.00 0.00 0.00 2.46 2.55 0.00 42 R 8.41 4.50 0.00 1.88 1.93 0.00 3.32 0.00 0.00 3.11 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.62 0.00 43 L 8.26 5.05 0.00 1.83 1.52 1.01 0.92 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 44 I 9.05 4.96 1.94 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.57 0.97 0.00 0.00 45 F 9.69 5.15 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 46 A 9.14 3.32 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.74 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 0.00 0.00 0.00 48 K 8.32 4.58 0.00 1.78 1.79 0.00 1.00 0.00 0.00 1.13 0.00 0.00 2.77 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.15 1.34 7.81 49 Q 8.19 4.91 0.00 2.07 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.63 7.08 0.00 0.00 0.00 0.00 0.00 2.28 2.40 0.00 50 L 8.46 4.52 0.00 1.65 1.83 0.65 0.98 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 51 E 8.69 4.89 0.00 1.98 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 2.33 2.39 0.00 52 D 9.09 4.65 0.00 2.66 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 7.98 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 54 R 7.45 4.80 0.00 1.70 1.45 0.00 3.33 0.00 0.00 3.21 7.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.81 0.00 55 T 7.57 4.90 4.33 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 1.16 0.00 0.00 56 L 8.44 4.06 0.00 1.65 1.67 0.94 0.69 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 57 S 7.94 4.21 0.00 4.01 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 58 D 7.74 4.35 0.00 2.43 2.19 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 59 Y 7.34 5.08 0.00 3.02 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 60 N 8.05 4.30 0.00 2.99 3.03 0.00 0.00 7.02 7.74 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 61 I 7.55 3.55 1.75 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.22 0.55 0.00 0.00 62 Q 8.29 4.67 0.00 2.03 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.85 0.00 0.00 0.00 0.00 0.00 2.51 2.44 0.00 63 K 8.42 4.09 0.00 1.90 1.91 0.00 1.65 0.00 0.00 1.83 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.50 1.49 7.81 64 E 9.29 4.12 0.00 2.26 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 0.00 2.43 2.31 0.00 65 S 7.70 4.16 0.00 4.06 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 0.00 66 T 7.61 3.71 4.35 0.00 0.00 0.00 0.00 0.00 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 67 L 8.88 5.17 0.00 1.56 1.65 0.71 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.29 5.53 0.00 3.12 3.15 0.00 5.78 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.08 5.19 0.00 1.72 1.58 0.98 0.83 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 70 V 8.72 4.83 2.09 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 1.03 0.00 0.00 0.94 0.00 0.00 71 L 8.22 5.44 0.00 1.63 1.59 0.93 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.41 4.82 0.00 1.64 1.85 0.00 3.34 0.00 0.00 3.28 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.66 0.00 73 L 8.01 4.64 0.00 1.77 1.81 0.92 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.67 4.07 0.00 2.11 2.07 0.00 3.35 0.00 0.00 3.36 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.67 0.00 75 G 7.79 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 76 G 7.52 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 0.00 0.00 0.00