NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9277 8.2133 109.7336 45.4152 0.0000 174.2989 2 S 4.1099 7.9429 118.8360 60.2702 63.2868 174.8525 3 S 4.0587 7.9296 116.0558 59.9565 63.6433 173.4134 4 G 3.8131 6.6121 107.7558 45.7906 0.0000 171.6868 5 S 4.6461 8.3035 114.1542 56.7710 64.5785 171.8400 6 S 4.4408 7.8422 115.5896 57.6025 64.9673 172.6004 7 G 4.0253 7.8988 108.5015 43.1529 0.0000 171.2865 8 C 3.6004 8.4393 118.4810 59.5686 31.4148 174.5922 9 V 2.9698 7.7831 127.8114 65.8063 30.8695 176.5915 10 A 4.4597 7.6739 119.6567 53.1580 18.6860 177.2292 11 C 4.5849 7.8371 107.2333 57.5201 33.7585 175.0993 12 S 3.9066 8.7289 114.5388 58.8981 62.1029 172.1111 13 K 4.1886 7.3176 120.3425 55.4508 32.4787 174.6381 14 P 4.4985 0.0000 0.0000 62.3395 31.6547 176.4448 15 I 3.8295 8.0592 124.9543 61.1837 37.8777 177.1389 16 S 4.2613 8.8540 119.9848 58.9043 63.1353 178.1207 17 G 3.1288 7.5660 114.6923 46.0471 0.0000 173.4843 18 L 5.0924 8.6228 122.7983 54.8065 43.5608 178.2422 19 T 4.0840 7.8899 115.9468 64.5577 68.3634 175.3245 20 G 4.1121 7.7223 108.3122 45.2185 0.0000 174.1580 21 A 4.2055 7.9832 122.0000 51.6074 18.9249 177.4725 22 K 4.4389 8.5289 121.5512 55.1243 33.1474 175.2717 23 F 5.2787 8.0033 121.4844 55.2353 41.7172 173.8399 24 I 4.6786 9.2161 119.9210 59.5302 40.7656 174.8985 25 C 5.6965 8.8262 119.4840 55.6127 31.5690 172.7233 26 F 4.8174 8.9473 126.3422 57.3728 41.5112 174.7809 27 Q 3.1100 8.8016 128.8766 57.5192 27.1380 173.0634 28 D 4.3538 8.2316 111.7687 54.8300 40.8837 173.0824 29 S 4.4465 7.9376 114.0373 58.5873 64.0689 172.5195 30 Q 5.0747 8.0051 120.3656 54.5645 30.7109 174.4506 31 W 5.3532 9.1778 122.2344 55.3073 33.6943 174.3580 32 H 5.3006 8.9542 119.8374 54.3988 30.9426 176.2417 33 S 4.1281 8.5413 114.0382 61.9936 62.5772 176.6620 34 E 4.2907 8.2496 117.9141 57.3665 29.2323 177.0862 35 C 4.8019 8.2767 115.5724 59.1453 29.2988 173.5290 36 F 4.6729 8.1713 124.2858 57.0032 39.6772 174.0587 37 N 5.0725 7.6385 122.2460 51.3186 41.1442 173.1002 38 C 4.2240 8.6735 120.7460 59.3596 31.7537 174.7096 39 G 3.9717 8.7020 116.5053 48.5234 0.0000 174.5421 40 K 4.2807 8.2713 118.0094 58.2024 32.4766 177.3134 41 C 4.5952 7.7639 109.3482 56.9087 31.5897 174.8173 42 S 4.5565 9.0996 113.1234 58.7803 61.6562 168.9025 43 V 3.6987 7.4461 118.9823 61.6982 31.6555 175.4885 44 S 4.5662 8.6182 118.3054 58.8824 63.1411 173.7023 45 L 4.3516 8.5605 126.1828 54.5572 41.9896 176.3450 46 V 3.9084 7.4437 118.9446 66.2022 30.7354 174.5346 47 G 4.2884 8.8903 120.6673 46.0806 0.0000 173.5620 48 K 4.2137 7.5736 119.4753 55.5319 33.4221 177.0279 49 G 3.7540 8.4746 109.6979 45.3758 0.0000 173.1456 50 F 4.9508 8.1222 118.0306 55.0363 40.8585 174.4407 51 L 4.9703 8.8503 118.3724 53.0506 45.6048 176.2225 52 T 5.0843 8.4085 110.7193 60.2403 71.1389 173.0060 53 Q 4.4972 8.6456 126.4386 55.4878 32.3646 174.0510 54 N 4.3207 9.8662 119.1794 54.2123 36.2780 175.3879 55 K 4.0669 8.3274 113.9969 56.7509 30.2123 175.6642 56 E 4.4789 8.0433 119.5931 54.7592 32.1067 174.8719 57 I 4.4577 7.2767 115.5050 59.4129 39.6341 174.5621 58 F 5.4915 8.7379 124.6765 55.5672 44.0402 174.0716 59 C 4.7436 8.6265 114.7185 57.4682 30.8904 174.7030 60 Q 3.9639 8.7181 119.3724 59.2532 28.3261 178.9421 61 K 4.0260 8.0157 117.2836 59.9547 32.2298 178.7295 62 C 4.3619 8.0282 116.2440 62.5033 27.8799 175.3643 63 G 3.9073 8.0372 107.5344 45.8422 0.0000 174.6541 64 S 4.2974 7.5046 117.8187 57.8244 61.5846 175.4593 65 G 3.9261 8.1161 120.5783 44.8402 0.0000 172.3448 66 M 4.1035 7.5866 117.6162 55.7135 33.4954 178.1711 67 D 4.6702 8.3882 125.8802 53.2874 39.4777 176.0399 68 T 3.8987 7.2553 112.4439 63.5364 69.6158 174.7585 69 D 4.5842 7.3768 120.5807 51.7016 41.9907 174.9032 70 I 4.2320 8.1581 111.4071 60.8430 38.0084 175.2808 71 S 4.4896 7.6323 113.9680 57.7151 64.4548 170.4149 72 G 3.6292 8.0930 116.6154 45.1261 0.0000 172.9167 73 P 4.5615 0.0000 0.0000 60.0692 30.2710 174.3496 74 S 4.3538 6.9933 114.0619 58.4690 67.1629 175.3439 75 S 4.2797 8.5884 116.3277 58.7411 61.0310 174.0170 76 G 3.7796 8.2657 115.7119 46.3092 0.0000 171.6520 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 8.21 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 S 7.94 4.11 0.00 3.97 3.91 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 3 S 7.93 4.06 0.00 3.87 3.91 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 4 G 6.61 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 5 S 8.30 4.65 0.00 3.78 3.73 0.00 0.00 0.00 0.00 0.00 0.00 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 7.84 4.44 0.00 3.86 3.73 0.00 0.00 0.00 0.00 0.00 0.00 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 7.90 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 0.00 0.00 0.00 8 C 8.44 3.60 0.00 2.63 2.80 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 0.00 0.00 0.00 9 V 7.78 2.97 0.67 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 0.64 0.00 0.00 -0.08 0.00 0.00 10 A 7.67 4.46 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.84 4.58 0.00 3.10 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 12 S 8.73 3.91 0.00 4.08 4.01 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 0.00 0.00 0.00 13 K 7.32 4.19 0.00 1.90 1.77 0.00 1.67 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.38 7.81 14 P 0.00 4.50 0.00 2.13 2.03 0.00 3.75 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.96 0.00 15 I 8.06 3.83 1.58 0.00 0.00 0.56 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 0.53 0.42 0.00 0.00 16 S 8.85 4.26 0.00 4.00 4.01 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 0.00 0.00 0.00 17 G 7.57 3.13 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 18 L 8.62 5.09 0.00 1.77 1.71 0.96 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 19 T 7.89 4.08 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 1.23 0.00 0.00 20 G 7.72 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 21 A 7.98 4.21 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.53 4.44 0.00 1.85 1.72 0.00 1.65 0.00 0.00 1.83 0.00 0.00 2.82 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.35 1.35 7.81 23 F 8.00 5.28 0.00 3.14 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 24 I 9.22 4.68 1.74 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 -0.08 0.45 0.00 0.00 25 C 8.83 5.70 0.00 3.04 3.09 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 26 F 8.95 4.82 0.00 3.21 3.18 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.80 3.11 0.00 1.66 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 5.90 0.00 0.00 0.00 0.00 0.00 2.26 2.37 0.00 28 D 8.23 4.35 0.00 2.79 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 29 S 7.94 4.45 0.00 4.07 3.35 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 0.00 30 Q 8.01 5.07 0.00 1.93 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.75 0.00 0.00 0.00 0.00 0.00 2.15 2.12 0.00 31 W 9.18 5.35 0.00 3.45 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 32 H 8.95 5.30 0.00 3.22 3.22 0.00 5.66 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 S 8.54 4.13 0.00 4.07 4.15 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 34 E 8.25 4.29 0.00 2.03 2.08 0.00 0.00 0.00 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 2.29 0.00 35 C 8.28 4.80 0.00 3.14 3.17 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 36 F 8.17 4.67 0.00 3.20 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 N 7.64 5.07 0.00 2.82 2.81 0.00 0.00 5.82 7.70 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 38 C 8.67 4.22 0.00 3.04 2.87 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 39 G 8.70 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 40 K 8.27 4.28 0.00 1.71 1.80 0.00 1.21 0.00 0.00 1.53 0.00 0.00 2.24 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.33 1.13 7.81 41 C 7.76 4.60 0.00 3.00 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 42 S 9.10 4.56 0.00 3.94 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 43 V 7.45 3.70 2.07 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 0.63 0.00 0.00 0.93 0.00 0.00 44 S 8.62 4.57 0.00 3.87 3.84 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 45 L 8.56 4.35 0.00 1.00 1.38 0.36 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 46 V 7.44 3.91 2.15 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 0.81 0.00 0.00 1.07 0.00 0.00 47 G 8.89 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 0.00 0.00 0.00 0.00 48 K 7.57 4.21 0.00 1.95 1.86 0.00 1.71 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.49 1.44 7.81 49 G 8.47 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 50 F 8.12 4.95 0.00 2.79 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 51 L 8.85 4.97 0.00 1.83 1.61 0.92 0.59 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 52 T 8.41 5.08 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 53 Q 8.65 4.50 0.00 2.18 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.28 6.26 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 54 N 9.87 4.32 0.00 2.99 2.93 0.00 0.00 7.15 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 55 K 8.33 4.07 0.00 1.97 2.06 0.00 1.78 0.00 0.00 1.74 0.00 0.00 3.06 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.38 1.49 7.81 56 E 8.04 4.48 0.00 1.42 1.12 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 2.20 2.40 0.00 57 I 7.28 4.46 1.14 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 0.88 0.21 0.11 0.00 0.00 58 F 8.74 5.49 0.00 2.92 2.76 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 59 C 8.63 4.74 0.00 3.11 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 Q 8.72 3.96 0.00 2.04 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 7.02 0.00 0.00 0.00 0.00 0.00 2.36 2.55 0.00 61 K 8.02 4.03 0.00 1.70 1.87 0.00 1.74 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.54 7.81 62 C 8.03 4.36 0.00 2.90 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.04 3.91 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 0.00 0.00 0.00 64 S 7.50 4.30 0.00 3.90 3.84 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 65 G 8.12 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 M 7.59 4.10 0.00 2.01 2.01 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.62 0.00 67 D 8.39 4.67 0.00 2.66 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 68 T 7.26 3.90 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 1.25 0.00 0.00 69 D 7.38 4.58 0.00 2.83 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 70 I 8.16 4.23 1.87 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 1.30 0.51 0.91 0.00 0.00 71 S 7.63 4.49 0.00 3.79 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 72 G 8.09 3.63 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 0.00 0.00 0.00 73 P 0.00 4.56 0.00 2.17 2.09 0.00 3.71 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.97 0.00 74 S 6.99 4.35 0.00 3.83 3.79 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 75 S 8.59 4.28 0.00 3.83 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 76 G 8.27 3.78 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 0.00