NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4623 8.1627 118.3282 55.3369 33.5666 173.3307 2 Q 4.8676 8.2924 120.6135 52.8482 31.2830 172.6989 3 I 4.9809 9.2002 119.4974 59.2484 42.0527 173.5710 4 F 5.1606 9.0214 121.4918 56.0450 41.9995 175.3299 5 V 4.7573 8.8462 121.1668 61.3283 34.3868 174.4339 6 K 5.0721 9.0984 128.6354 55.7270 33.9493 176.5469 7 T 5.0476 8.2164 113.9615 59.2158 71.3985 174.1549 8 L 4.3693 8.4978 119.4570 55.6212 42.0300 177.2945 9 T 4.3117 8.1316 110.0359 61.1216 68.7159 177.5899 10 G 3.9218 8.2835 110.2597 47.5935 0.0000 174.6042 11 K 4.2195 7.8598 120.5871 56.8728 33.6201 175.7985 12 T 5.2974 8.4337 121.0663 61.7906 71.2609 173.3826 13 I 4.7233 8.7345 120.0149 59.3198 40.8299 174.5411 14 T 4.9342 8.3228 112.6016 60.0163 71.4034 173.3726 15 L 4.7722 8.4676 122.0311 53.0354 46.2943 174.8969 16 E 4.8557 8.7006 123.5959 55.1516 30.5988 175.3164 17 V 4.7159 8.9214 119.4688 60.1109 36.4925 174.1029 18 E 4.6928 9.7348 121.2242 53.9554 32.1051 175.8107 19 P 4.1622 0.0000 0.0000 65.8499 31.5221 178.4165 20 S 4.3888 7.9023 109.9154 59.2433 63.8099 174.1873 21 D 4.3997 8.0547 123.2749 54.8414 41.2581 176.4191 22 T 4.7662 8.2081 113.7206 61.0934 71.4422 176.0398 23 I 3.7590 8.3429 122.4134 64.5525 37.0212 178.6886 24 E 3.9855 8.2510 119.5180 59.3325 29.2295 179.0321 25 N 4.2948 8.1701 116.6140 56.4887 38.6579 177.5355 26 V 3.6006 7.8247 119.4053 65.9728 31.5131 178.2486 27 K 4.3912 8.5743 119.4565 58.6422 31.8639 179.0925 28 A 3.9764 8.1430 121.1993 55.3139 18.4246 179.8517 29 K 3.9415 8.0518 116.8497 59.6896 32.0962 179.7348 30 I 3.7391 7.8456 120.1827 64.2218 36.9905 178.1256 31 Q 4.2493 8.2184 121.9817 58.6448 28.6151 178.0709 32 D 4.3529 7.9477 118.9648 57.0626 41.0996 178.3759 33 K 4.3756 7.7443 115.3537 57.2892 33.3536 176.6395 34 E 4.4764 8.1255 117.5308 55.1091 31.6464 176.7945 35 G 3.8482 8.5172 106.5104 45.9740 0.0000 173.0448 36 I 4.2147 7.4286 120.8394 58.6867 38.3162 173.7216 37 P 4.4448 0.0000 0.0000 62.1138 31.9497 175.3634 38 P 4.2838 0.0000 0.0000 65.7701 31.4423 178.3232 39 D 4.3901 8.0067 116.0674 55.9960 39.6403 177.0436 40 Q 4.1017 8.2505 120.2767 57.5200 29.4868 174.7546 41 Q 4.7122 8.2798 118.4883 55.3622 30.5696 174.8109 42 R 4.7207 9.3316 123.4377 54.4556 32.7994 174.8528 43 L 5.1621 8.4605 123.9584 53.2307 44.2964 175.5489 44 I 5.0837 8.8586 123.8177 59.5361 41.1224 174.2828 45 F 5.0436 9.0081 127.6299 57.0183 43.1326 174.2407 46 A 3.4372 8.8176 127.2400 53.1465 15.8858 177.7816 47 G 3.9032 8.2206 106.2555 46.2295 0.0000 173.7740 48 K 4.5365 7.9035 119.9676 53.9631 34.5169 175.0997 49 Q 4.5034 8.5797 125.2209 56.0213 29.4893 175.4533 50 L 3.9763 8.8882 127.8091 54.5659 42.7012 176.4288 51 E 4.4462 9.2394 123.2628 55.3528 30.7621 177.3703 52 D 4.3875 9.1227 124.0196 57.3738 41.1157 178.7047 53 G 3.8271 7.9432 105.5559 46.7380 0.0000 174.1116 54 R 4.2721 7.9192 119.8229 56.0781 30.7651 175.9264 55 T 4.8793 8.5692 110.3964 59.9461 71.0406 175.9209 56 L 4.1394 8.6132 122.5132 58.0642 41.9431 180.4247 57 S 4.2005 8.1805 113.0595 61.0948 63.1557 176.1280 58 D 4.2373 7.7675 120.2000 56.9179 40.5061 176.7040 59 Y 4.5232 7.2898 114.2869 57.0542 38.0872 174.9245 60 N 4.1910 8.0054 117.0939 54.4531 37.9350 173.9413 61 I 3.5168 7.5630 117.7440 60.6138 37.3262 175.4079 62 Q 4.8089 8.7448 126.0235 53.2183 31.8669 174.8376 63 K 4.3462 8.3754 117.6731 58.6339 32.9377 177.0265 64 E 4.1307 9.2910 120.6251 56.7932 28.1522 174.9234 65 S 4.5784 8.0645 115.7730 59.1860 64.3119 173.2791 66 T 5.2668 8.6884 117.8485 62.0270 71.0873 173.5892 67 L 5.0969 9.0235 125.8585 53.5499 45.1927 174.8710 68 H 5.2901 9.4196 118.1577 54.1585 30.9957 173.5714 69 L 5.0713 9.1965 124.9372 53.2873 44.5114 175.0476 70 V 4.6543 8.9402 126.4637 61.0532 34.5205 174.0025 71 L 4.9687 8.4607 127.4294 53.4756 42.7857 176.9178 72 R 4.1880 8.8624 123.1487 55.9477 31.0488 176.5526 73 L 4.2385 8.3724 122.0299 54.4922 42.3116 177.0267 74 R 4.5865 8.2786 119.2414 54.1004 32.2775 175.3294 75 G 3.8710 8.5791 110.3430 44.4523 0.0000 173.7291 76 G 3.7460 8.4570 107.0490 45.7838 0.0000 173.6279 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 8.16 4.46 0.00 2.09 2.24 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.71 0.00 2 Q 8.29 4.87 0.00 2.09 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.78 0.00 0.00 0.00 0.00 0.00 2.23 1.93 0.00 3 I 9.20 4.98 1.95 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.55 0.86 0.00 0.00 4 F 9.02 5.16 0.00 3.08 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 5 V 8.85 4.76 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 1.00 0.00 0.00 0.94 0.00 0.00 6 K 9.10 5.07 0.00 1.69 1.70 0.00 1.62 0.00 0.00 1.68 0.00 0.00 2.84 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.41 1.37 7.81 7 T 8.22 5.05 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 1.26 0.00 0.00 8 L 8.50 4.37 0.00 1.66 1.75 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.13 4.31 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 3.92 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 0.00 0.00 0.00 11 K 7.86 4.22 0.00 1.86 1.79 0.00 1.59 0.00 0.00 1.66 0.00 0.00 2.92 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.45 7.81 12 T 8.43 5.30 4.32 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 1.40 0.00 0.00 13 I 8.73 4.72 1.87 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.11 1.00 0.00 0.00 14 T 8.32 4.93 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 0.85 0.00 0.00 15 L 8.47 4.77 0.00 1.52 1.46 0.89 0.64 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 16 E 8.70 4.86 0.00 1.90 1.81 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 2.19 2.35 0.00 17 V 8.92 4.72 2.13 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 0.68 0.00 0.00 0.91 0.00 0.00 18 E 9.73 4.69 0.00 1.80 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 2.20 2.38 0.00 19 P 0.00 4.16 0.00 2.16 2.11 0.00 3.57 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.08 0.00 20 S 7.90 4.39 0.00 3.97 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 21 D 8.05 4.40 0.00 2.88 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 22 T 8.21 4.77 4.40 0.00 0.00 0.00 0.00 0.00 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 23 I 8.34 3.76 2.04 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 1.90 1.04 0.91 0.00 0.00 24 E 8.25 3.99 0.00 2.01 2.01 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 2.34 2.51 0.00 25 N 8.17 4.29 0.00 3.08 2.87 0.00 0.00 6.61 7.83 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 26 V 7.82 3.60 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.94 0.00 0.00 27 K 8.57 4.39 0.00 1.99 1.84 0.00 1.85 0.00 0.00 1.91 0.00 0.00 2.95 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.60 1.54 7.81 28 A 8.14 3.98 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.05 3.94 0.00 1.99 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.44 1.64 7.81 30 I 7.85 3.74 2.13 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 1.40 1.01 0.91 0.00 0.00 31 Q 8.22 4.25 0.00 2.19 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.78 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 32 D 7.95 4.35 0.00 2.91 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 33 K 7.74 4.38 0.00 1.93 1.91 0.00 1.53 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.36 1.45 7.81 34 E 8.13 4.48 0.00 2.06 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 2.22 2.35 0.00 35 G 8.52 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 0.00 0.00 0.00 36 I 7.43 4.21 1.87 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 1.42 0.97 0.95 0.00 0.00 37 P 0.00 4.44 0.00 2.31 1.99 0.00 3.78 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 38 P 0.00 4.28 0.00 2.17 2.12 0.00 3.60 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 D 8.01 4.39 0.00 2.76 2.81 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 40 Q 8.25 4.10 0.00 2.13 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.94 0.00 0.00 0.00 0.00 0.00 2.43 2.33 0.00 41 Q 8.28 4.71 0.00 2.13 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.54 0.00 0.00 0.00 0.00 0.00 2.34 2.55 0.00 42 R 9.33 4.72 0.00 1.80 1.82 0.00 3.10 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.57 0.00 43 L 8.46 5.16 0.00 1.55 1.54 0.90 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.86 5.08 1.89 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.77 0.90 0.00 0.00 45 F 9.01 5.04 0.00 3.01 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 46 A 8.82 3.44 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.22 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 0.00 0.00 0.00 48 K 7.90 4.54 0.00 1.90 1.74 0.00 1.87 0.00 0.00 1.78 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.40 1.36 7.81 49 Q 8.58 4.50 0.00 2.06 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.73 6.95 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 50 L 8.89 3.98 0.00 1.38 1.28 0.71 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.24 4.45 0.00 2.10 1.94 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 2.36 2.41 0.00 52 D 9.12 4.39 0.00 2.76 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 53 G 7.94 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 54 R 7.92 4.27 0.00 2.23 1.86 0.00 3.08 0.00 0.00 3.24 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.76 0.00 55 T 8.57 4.88 4.47 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 1.20 0.00 0.00 56 L 8.61 4.14 0.00 1.89 1.72 0.93 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.18 4.20 0.00 4.00 4.17 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 0.00 0.00 0.00 58 D 7.77 4.24 0.00 2.48 2.36 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 59 Y 7.29 4.52 0.00 3.04 3.07 0.00 0.00 0.00 0.00 0.00 0.00 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 8.01 4.19 0.00 2.95 3.04 0.00 0.00 7.14 8.05 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 61 I 7.56 3.52 1.79 0.00 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.16 0.67 0.00 0.00 62 Q 8.74 4.81 0.00 2.07 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.99 0.00 0.00 0.00 0.00 0.00 2.27 2.50 0.00 63 K 8.38 4.35 0.00 1.87 1.82 0.00 1.68 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.49 7.81 64 E 9.29 4.13 0.00 2.20 2.31 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 2.38 2.73 0.00 65 S 8.06 4.58 0.00 3.86 3.82 0.00 0.00 0.00 0.00 0.00 0.00 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 8.69 5.27 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 1.20 0.00 0.00 67 L 9.02 5.10 0.00 1.61 1.75 0.87 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.42 5.29 0.00 3.08 3.22 0.00 5.76 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.20 5.07 0.00 1.70 1.64 0.93 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.94 4.65 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 0.93 0.00 0.00 0.94 0.00 0.00 71 L 8.46 4.97 0.00 1.55 1.58 0.93 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.86 4.19 0.00 1.65 1.87 0.00 3.36 0.00 0.00 3.23 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.85 0.00 73 L 8.37 4.24 0.00 1.62 1.61 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.28 4.59 0.00 1.85 1.84 0.00 3.03 0.00 0.00 3.29 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.60 0.00 75 G 8.58 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 76 G 8.46 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 0.00 0.00 0.00