NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.1240 8.0249 120.7900 60.6654 38.7237 175.2021 2 R 4.1640 8.2311 127.3643 52.9883 30.7509 175.3778 3 P 4.3106 0.0000 0.0000 66.2525 32.3747 177.7192 4 Y 4.2239 8.0986 119.1291 60.5788 38.6542 177.1751 5 M 3.9354 8.1897 119.4647 58.2203 32.1276 178.1956 6 K 3.8984 7.7913 119.2553 59.3766 32.3706 178.6149 7 A 3.9068 7.8321 120.5896 54.9874 18.2937 179.2030 8 L 3.6644 7.4401 118.7003 58.2412 42.1103 179.2714 9 I 3.6069 7.7111 119.7151 64.4152 37.0542 177.6208 10 Y 3.8264 8.2237 120.6555 60.8414 38.6361 177.8980 11 E 4.0650 8.4986 120.1720 59.6955 29.5969 178.9520 12 T 3.8652 7.9266 115.7798 66.5150 68.4025 176.7492 13 L 3.8406 8.0219 121.1055 57.6313 41.7055 179.6587 14 V 3.5129 7.7384 118.2246 66.0940 31.3697 177.9107 15 N 4.3664 8.2286 116.2007 56.3052 38.1554 177.4869 16 L 3.7895 7.9465 119.5228 57.5268 41.7455 179.0376 17 A 4.1686 8.0826 119.7631 53.7252 18.5296 177.6275 18 N 4.8486 7.7847 111.5982 52.9885 40.3066 174.5735 19 Q 4.5319 7.9655 117.5500 53.7661 30.8141 174.9686 20 D 4.3918 8.4098 119.3415 53.8506 41.9067 175.4375 21 P 3.3872 0.0000 0.0000 65.3396 31.6206 177.8309 22 E 3.8847 8.2642 118.1260 58.8403 29.5644 177.7484 23 Q 4.5305 8.1784 115.1020 56.3892 28.8418 176.9505 24 H 4.1837 8.1582 120.1406 59.3097 28.7533 177.2517 25 A 4.0804 8.0872 121.9493 55.7653 18.2685 179.7376 26 T 3.9439 7.8962 113.6149 66.6245 68.4414 177.0587 27 I 3.7395 8.0913 122.1220 64.3194 37.1883 178.7381 28 R 3.8257 8.3465 119.2102 59.4111 29.9395 178.9680 29 Q 4.3237 8.3349 119.3186 59.0424 28.9631 177.7290 30 N 4.2853 8.2832 118.2991 56.7140 39.0252 176.6036 31 L 4.5046 7.4752 122.9416 57.8727 42.0969 178.5228 32 Y 4.3122 7.7130 116.6144 61.1682 37.5691 178.3625 33 E 4.0827 8.2998 118.8367 59.5577 29.9433 179.1520 34 Q 4.1712 8.1844 118.2000 58.4835 28.5482 178.1522 35 L 4.2092 8.0081 118.6945 54.2173 43.3450 176.1806 36 D 4.3410 7.9177 117.3560 55.0105 39.8669 172.5726 37 L 4.6425 7.3601 118.0984 52.9105 44.2454 176.1607 38 P 4.5269 0.0000 0.0000 62.0588 33.2861 177.3337 39 F 4.2491 9.1549 123.5258 60.9149 39.0273 177.1656 40 D 4.2368 8.2300 117.9875 56.6798 38.9946 178.7239 41 K 4.0293 7.9333 119.2798 58.8795 31.7542 179.2205 42 Q 4.1699 7.9853 118.5868 58.9063 28.5190 178.5716 43 L 3.7879 7.7811 121.4955 57.9083 42.0432 178.9221 44 A 3.9857 7.6671 120.7197 54.9828 18.2934 179.3435 45 L 3.9065 8.1867 119.0615 58.3146 42.1009 178.6679 46 Y 3.9454 8.5117 119.5277 60.8282 38.6601 177.8000 47 A 4.0117 8.4878 120.8287 54.5612 18.5610 179.0494 48 G 3.8125 8.0589 102.1840 45.5020 0.0000 174.1469 49 A 4.4520 7.4323 121.1192 53.0538 22.2599 178.1284 50 L 3.9385 8.1288 115.9938 57.6564 41.5599 180.0162 51 G 2.9768 7.7551 105.8633 47.2163 0.0000 173.9201 52 P 4.1459 0.0000 0.0000 64.9783 31.1310 178.5790 53 A 3.8781 7.9440 119.5250 55.2853 18.0355 179.9360 54 S 3.9908 7.8704 113.0184 61.2017 63.0107 176.1820 55 S 4.4714 8.0701 114.6693 58.2634 63.2159 174.5049 56 G 4.2842 7.5373 110.4483 46.8242 0.0000 174.5435 57 K 4.4219 8.1611 118.1280 55.9862 34.7110 177.2070 58 L 4.1402 8.0350 117.4465 54.1043 41.7865 177.4003 59 E 3.7443 9.5031 127.3912 57.4095 28.4638 173.0261 60 N 5.2048 7.6132 117.2221 51.3423 41.6701 173.9246 61 H 4.2224 9.0276 124.6843 59.8518 29.7771 176.8263 62 E 3.8392 8.3086 119.6895 59.3757 29.6042 178.7594 63 A 3.9771 7.9219 120.1783 55.1400 18.3855 179.5880 64 I 3.4584 8.4361 118.8308 64.5044 37.1563 178.5645 65 S 4.1901 8.3978 114.3985 61.5247 62.2030 176.0216 66 N 4.3289 8.3582 119.0357 56.0493 38.1881 177.3112 67 A 3.9224 7.8645 122.1459 55.0224 18.4399 179.7562 68 V 3.4687 7.8366 116.8392 66.4019 31.7547 177.9269 69 D 4.3706 8.2223 118.5301 57.4858 40.7101 179.1577 70 S 4.0981 8.1661 115.5740 61.6373 62.7997 176.9373 71 V 3.5854 8.0019 121.1863 65.8900 31.1976 178.1404 72 V 3.5557 8.0103 118.2235 66.0254 31.0961 177.7534 73 Q 4.3237 7.6825 119.4232 58.7504 28.9626 178.0382 74 L 4.1447 7.5806 118.8594 57.6854 41.7246 179.1940 75 L 4.1270 8.1279 118.4226 55.6465 42.0383 176.9100 76 E 4.6885 7.4398 116.9121 54.5646 31.5508 176.2499 77 I 4.1582 8.0638 120.4615 61.6805 38.0566 175.3502 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 I 8.02 4.12 1.89 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 1.43 1.36 0.92 0.00 0.00 2 R 8.23 4.16 0.00 2.07 1.88 0.00 3.24 0.00 0.00 3.40 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.72 0.00 3 P 0.00 4.31 0.00 2.26 2.36 0.00 3.74 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.00 0.00 4 Y 8.10 4.22 0.00 3.04 3.05 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 0.00 0.00 0.00 0.00 5 M 8.19 3.94 0.00 2.22 2.06 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.52 0.00 6 K 7.79 3.90 0.00 1.88 1.94 0.00 1.73 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.49 7.81 7 A 7.83 3.91 1.21 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 0.00 0.00 0.00 0.00 0.00 0.00 8 L 7.44 3.66 0.00 1.39 1.63 0.86 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 9 I 7.71 3.61 1.97 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.49 0.84 0.00 0.00 10 Y 8.22 3.83 0.00 3.09 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 11 E 8.50 4.07 0.00 2.22 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 2.30 2.40 0.00 12 T 7.93 3.87 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 1.11 0.00 0.00 13 L 8.02 3.84 0.00 1.55 1.52 0.73 0.57 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 14 V 7.74 3.51 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 1.05 0.00 0.00 1.04 0.00 0.00 15 N 8.23 4.37 0.00 2.90 2.83 0.00 0.00 7.05 6.07 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 16 L 7.95 3.79 0.00 1.61 1.50 0.80 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 17 A 8.08 4.17 1.30 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 0.00 0.00 0.00 18 N 7.78 4.85 0.00 2.79 2.82 0.00 0.00 6.94 7.15 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 19 Q 7.97 4.53 0.00 2.22 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.80 0.00 0.00 0.00 0.00 0.00 2.40 2.43 0.00 20 D 8.41 4.39 0.00 2.70 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 21 P 0.00 3.39 0.00 2.12 1.97 0.00 3.61 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.02 0.00 22 E 8.26 3.88 0.00 1.88 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 2.29 2.38 0.00 23 Q 8.18 4.53 0.00 2.31 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.57 0.00 0.00 0.00 0.00 0.00 2.42 2.54 0.00 24 H 8.16 4.18 0.00 3.32 3.40 0.00 5.65 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 A 8.09 4.08 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.90 3.94 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 1.23 0.00 0.00 27 I 8.09 3.74 2.02 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.89 0.87 0.00 0.00 28 R 8.35 3.83 0.00 2.10 2.08 0.00 3.42 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.87 0.00 29 Q 8.33 4.32 0.00 2.29 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.80 0.00 0.00 0.00 0.00 0.00 2.42 2.50 0.00 30 N 8.28 4.29 0.00 2.95 3.01 0.00 0.00 6.77 5.94 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 31 L 7.48 4.50 0.00 1.63 1.54 0.83 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 7.71 4.31 0.00 3.34 2.93 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 33 E 8.30 4.08 0.00 2.18 2.06 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 2.66 2.55 0.00 34 Q 8.18 4.17 0.00 2.26 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.69 0.00 0.00 0.00 0.00 0.00 2.41 2.68 0.00 35 L 8.01 4.21 0.00 1.71 1.76 0.90 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 36 D 7.92 4.34 0.00 2.76 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 37 L 7.36 4.64 0.00 1.74 1.61 0.98 1.20 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 38 P 0.00 4.53 0.00 2.46 2.00 0.00 3.64 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.16 0.00 39 F 9.15 4.25 0.00 3.09 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 40 D 8.23 4.24 0.00 2.95 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 41 K 7.93 4.03 0.00 1.95 1.90 0.00 1.69 0.00 0.00 1.83 0.00 0.00 2.97 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.53 7.81 42 Q 7.99 4.17 0.00 1.95 1.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.80 0.00 0.00 0.00 0.00 0.00 2.39 2.60 0.00 43 L 7.78 3.79 0.00 0.93 1.49 0.86 1.09 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 44 A 7.67 3.99 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.19 3.91 0.00 1.81 2.02 0.86 0.65 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 46 Y 8.51 3.95 0.00 3.35 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 47 A 8.49 4.01 1.39 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 0.00 0.00 0.00 48 G 8.06 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 49 A 7.43 4.45 1.20 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 0.00 0.00 0.00 50 L 8.13 3.94 0.00 1.55 1.64 0.62 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 51 G 7.76 2.98 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 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.15 0.00 2.05 2.03 0.00 3.42 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.04 0.00 53 A 7.94 3.88 1.25 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 0.00 0.00 0.00 54 S 7.87 3.99 0.00 3.95 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 55 S 8.07 4.47 0.00 4.01 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 56 G 7.54 4.28 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 0.00 57 K 8.16 4.42 0.00 1.80 1.81 0.00 1.62 0.00 0.00 1.67 0.00 0.00 2.79 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.38 1.36 7.81 58 L 8.03 4.14 0.00 1.62 1.13 0.84 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 59 E 9.50 3.74 0.00 2.15 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 2.39 2.23 0.00 60 N 7.61 5.20 0.00 2.70 2.59 0.00 0.00 6.76 7.51 0.00 0.00 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 H 9.03 4.22 0.00 3.26 3.31 0.00 5.75 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 E 8.31 3.84 0.00 2.11 1.91 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 2.29 2.35 0.00 63 A 7.92 3.98 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 64 I 8.44 3.46 1.83 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.63 -0.01 0.00 0.00 65 S 8.40 4.19 0.00 4.11 4.04 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 66 N 8.36 4.33 0.00 2.89 2.82 0.00 0.00 6.89 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 A 7.86 3.92 1.31 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 0.00 0.00 0.00 68 V 7.84 3.47 2.26 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 1.17 0.00 0.00 0.79 0.00 0.00 69 D 8.22 4.37 0.00 2.73 2.71 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 70 S 8.17 4.10 0.00 4.02 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 71 V 8.00 3.59 2.12 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 1.06 0.00 0.00 0.95 0.00 0.00 72 V 8.01 3.56 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.98 0.00 0.00 73 Q 7.68 4.32 0.00 2.23 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.76 0.00 0.00 0.00 0.00 0.00 2.37 2.26 0.00 74 L 7.58 4.14 0.00 1.87 1.71 0.91 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 75 L 8.13 4.13 0.00 1.77 1.74 0.92 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 76 E 7.44 4.69 0.00 2.13 2.06 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 2.48 2.33 0.00 77 I 8.06 4.16 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 1.28 0.68 0.92 0.00 0.00