NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 M 4.3845 8.3001 120.3252 54.8374 33.3265 175.0979 -2 A 3.9893 8.4256 127.2481 50.2954 19.1816 175.7788 -1 I 3.8550 8.5498 115.6721 62.7360 39.2457 174.5832 0 S 4.6379 7.8666 115.4525 56.1747 63.3874 172.7380 1 I 4.7522 8.0902 127.8939 59.7354 40.6316 174.5418 2 T 4.9029 8.3814 115.4386 60.3401 72.1384 173.6165 3 C 4.7949 8.6937 119.9781 54.7497 42.5722 172.5306 4 P 4.5918 0.0000 0.0000 61.1788 32.9605 174.0409 5 P 4.7208 0.0000 0.0000 62.4312 31.6692 174.7132 6 P 4.7109 0.0000 0.0000 62.0334 32.2891 175.7702 7 M 4.3614 8.3155 116.8204 54.7974 32.1077 175.6651 8 S 4.3755 8.3142 114.1941 57.6198 63.4809 173.2119 9 V 4.0794 7.8779 126.1920 60.2688 33.2178 174.3745 10 E 3.8169 8.5285 127.9721 57.9177 29.9815 175.8407 11 H 3.8499 8.7222 120.7497 56.3300 26.1916 173.4006 12 A 5.2733 7.9122 120.0402 50.6150 22.5848 175.3622 13 D 4.7035 8.8912 117.2846 53.2011 45.9734 174.6770 14 I 4.6126 7.3838 118.8267 59.2068 41.2620 174.6072 15 W 4.3685 8.8588 128.2847 54.6519 29.8621 175.1842 16 V 3.7893 7.9921 123.8080 62.1552 31.5772 176.2580 17 K 4.2153 9.2478 127.8269 58.7536 32.3335 177.7280 18 S 4.6620 8.3451 111.8114 57.1389 65.3807 172.8911 19 Y 4.5507 8.7899 123.4598 58.0127 38.4400 175.7530 20 S 4.6549 7.7266 117.1655 57.4427 63.6832 173.4762 21 L 3.6853 7.4610 124.7889 57.0463 41.9398 177.1475 22 Y 4.0096 8.3787 122.1625 58.1855 36.4143 169.5178 23 S 4.3553 7.8850 115.9812 58.7618 63.6444 172.9791 24 R 5.2855 8.6320 124.7451 54.7965 32.1072 175.0810 25 E 4.8268 9.2938 121.7387 54.8759 34.7889 174.3977 26 R 5.0601 8.0645 118.4056 54.6699 33.6663 175.3322 27 Y 4.3350 8.8751 121.4065 58.0973 39.1792 175.3554 28 I 4.6951 8.8638 122.7941 59.4880 40.6001 174.5088 29 C 4.9330 9.0476 125.0775 56.8563 40.7007 173.6126 30 N 4.7074 9.3253 121.2687 53.2210 39.6790 174.5873 31 S 4.3962 8.6766 115.5550 60.0523 63.1192 174.7442 32 G 3.8101 9.3719 115.0669 45.0520 0.0000 172.2758 33 F 5.3702 7.9785 116.6453 55.6229 43.0467 174.3683 34 K 4.8042 9.1419 118.8109 54.2776 36.8018 175.9713 35 R 4.2831 8.6912 123.1821 56.3692 30.7328 176.1672 36 K 4.0972 9.2858 128.6829 56.2886 33.2478 176.0301 37 A 4.1651 8.6691 130.2208 54.1254 18.7064 177.6308 38 G 4.0197 9.1496 110.8031 45.0703 0.0000 173.3742 39 T 4.6281 7.3881 108.8424 59.7415 71.0315 173.3538 40 S 4.9161 8.5957 117.8121 56.6681 64.9997 174.2938 41 S 4.6900 8.6810 119.7494 58.4958 64.3231 173.1269 42 L 4.6876 7.7462 123.7902 55.5278 42.4605 175.9147 43 T 4.9734 9.0485 120.2668 60.4493 71.1162 172.2488 44 E 5.4555 9.2329 125.0821 54.7961 34.4912 174.0647 45 C 4.3782 8.8447 123.6286 55.9522 41.8552 172.8248 46 V 4.7291 8.7061 119.3194 59.3655 35.9615 174.1624 47 L 4.7092 8.1965 123.6496 53.2850 43.5817 175.3924 48 N 4.5698 8.9350 125.6040 53.2092 38.5567 175.5942 49 K 4.0182 8.6337 126.2459 58.9078 32.6639 178.6722 50 A 4.1511 8.2583 121.3035 54.4134 18.3798 177.9249 51 T 4.3320 7.7487 102.8153 60.4773 70.3540 174.5217 52 N 4.1226 8.3282 118.8347 53.9688 38.4449 173.3159 53 V 3.9466 7.2929 116.7802 62.5825 32.4094 175.2892 54 A 4.8420 8.5349 130.1772 52.2093 19.5481 175.7514 55 H 4.8448 8.9148 115.2059 53.9527 32.6520 172.4650 56 W 5.1513 8.7057 119.5692 56.1719 29.8493 176.7302 57 T 4.2355 8.9884 115.2549 62.0339 69.2292 174.2221 58 T 4.2052 8.4973 120.9817 62.4368 69.2555 173.1880 59 P 4.5377 0.0000 0.0000 62.5785 32.1343 176.8994 60 S 4.3685 7.8172 110.9294 59.0257 63.5932 174.1280 61 L 3.9501 7.1821 122.8910 56.1329 42.5336 176.2930 62 K 4.5163 8.6266 124.4957 54.7720 35.2847 175.8078 63 C 5.2209 8.8905 123.8337 56.1710 40.6411 173.4463 64 I 4.6080 8.6617 118.5840 59.0810 40.0234 175.4563 65 R 3.7917 8.6224 122.1059 56.4329 30.7635 176.0875 66 D 4.4200 8.5646 124.3898 53.8446 41.5656 175.5070 67 P 4.1138 0.0000 0.0000 65.3020 31.8795 177.8327 68 A 4.1800 8.4352 121.6980 53.5590 18.2977 178.0456 69 L 4.6930 7.7458 113.4786 55.0000 41.6738 177.4592 70 V 4.0628 7.4075 113.2855 62.8718 32.7394 176.6381 71 H 4.5466 7.8700 114.8352 55.0422 29.8484 174.6742 72 Q 4.6924 8.0128 123.3201 55.8987 29.8139 172.7381 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 -3 M 8.30 4.38 0.00 2.02 2.08 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.49 0.00 -2 A 8.43 3.99 1.29 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 -1 I 8.55 3.85 1.86 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 1.29 0.63 0.90 0.00 0.00 0 S 7.87 4.64 0.00 3.81 3.77 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 0.00 0.00 0.00 0.00 1 I 8.09 4.75 1.72 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.86 0.75 0.00 0.00 2 T 8.38 4.90 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 1.20 0.00 0.00 3 C 8.69 4.79 0.00 2.16 2.30 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 4 P 0.00 4.59 0.00 2.28 2.14 0.00 3.74 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.05 0.00 5 P 0.00 4.72 0.00 2.14 2.11 0.00 3.75 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 2.06 2.10 0.00 6 P 0.00 4.71 0.00 1.76 0.87 0.00 3.47 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.45 0.00 7 M 8.32 4.36 0.00 2.22 2.14 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.65 0.00 8 S 8.31 4.38 0.00 3.82 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 9 V 7.88 4.08 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 -0.12 0.00 0.00 10 E 8.53 3.82 0.00 1.81 1.63 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 2.04 2.19 0.00 11 H 8.72 3.85 0.00 2.86 1.98 0.00 5.61 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 A 7.91 5.27 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 13 D 8.89 4.70 0.00 2.52 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 0.00 0.00 0.00 14 I 7.38 4.61 0.85 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.54 0.35 0.00 0.00 15 W 8.86 4.37 0.00 3.32 2.97 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 16 V 7.99 3.79 1.66 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 -0.00 0.00 0.00 0.31 0.00 0.00 17 K 9.25 4.22 0.00 1.95 1.87 0.00 1.88 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.48 1.38 7.81 18 S 8.35 4.66 0.00 3.82 3.72 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 19 Y 8.79 4.55 0.00 3.18 3.01 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 20 S 7.73 4.65 0.00 3.88 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 21 L 7.46 3.69 0.00 1.20 1.24 0.42 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 Y 8.38 4.01 0.00 3.18 3.02 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 23 S 7.89 4.36 0.00 4.01 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 24 R 8.63 5.29 0.00 1.77 1.88 0.00 3.24 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.70 0.00 25 E 9.29 4.83 0.00 1.34 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 2.30 2.00 0.00 26 R 8.06 5.06 0.00 1.62 1.80 0.00 3.22 0.00 0.00 3.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.64 0.00 27 Y 8.88 4.34 0.00 2.86 2.89 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 28 I 8.86 4.70 2.24 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 1.33 1.06 1.06 0.00 0.00 29 C 9.05 4.93 0.00 2.96 3.16 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 30 N 9.33 4.71 0.00 2.74 2.91 0.00 0.00 6.36 7.45 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 31 S 8.68 4.40 0.00 3.91 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 32 G 9.37 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 33 F 7.98 5.37 0.00 3.06 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 34 K 9.14 4.80 0.00 1.64 1.66 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.37 1.65 7.81 35 R 8.69 4.28 0.00 1.86 1.89 0.00 3.46 0.00 0.00 3.19 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 36 K 9.29 4.10 0.00 1.92 1.73 0.00 1.72 0.00 0.00 1.66 0.00 0.00 2.85 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.45 1.43 7.81 37 A 8.67 4.17 1.26 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 0.00 0.00 0.00 38 G 9.15 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 39 T 7.39 4.63 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 1.22 0.00 0.00 40 S 8.60 4.92 0.00 3.92 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 41 S 8.68 4.69 0.00 4.24 4.14 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 42 L 7.75 4.69 0.00 1.70 1.67 1.01 1.27 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 43 T 9.05 4.97 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 44 E 9.23 5.46 0.00 2.06 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 2.34 2.35 0.00 45 C 8.84 4.38 0.00 1.73 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 46 V 8.71 4.73 2.11 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 0.74 0.00 0.00 0.84 0.00 0.00 47 L 8.20 4.71 0.00 1.56 1.54 0.90 0.86 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 48 N 8.93 4.57 0.00 2.84 2.84 0.00 0.00 6.81 6.31 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 49 K 8.63 4.02 0.00 1.78 1.86 0.00 1.74 0.00 0.00 1.74 0.00 0.00 3.10 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.51 7.81 50 A 8.26 4.15 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 51 T 7.75 4.33 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 1.21 0.00 0.00 52 N 8.33 4.12 0.00 2.86 2.92 0.00 0.00 7.11 7.24 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 53 V 7.29 3.95 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 0.85 0.00 0.00 0.92 0.00 0.00 54 A 8.53 4.84 1.03 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 55 H 8.91 4.84 0.00 3.15 3.34 0.00 5.26 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 W 8.71 5.15 0.00 3.26 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 57 T 8.99 4.24 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 1.29 0.00 0.00 58 T 8.50 4.21 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 1.20 0.00 0.00 59 P 0.00 4.54 0.00 2.18 2.41 0.00 3.61 0.00 0.00 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.51 0.00 60 S 7.82 4.37 0.00 3.97 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 61 L 7.18 3.95 0.00 2.04 1.52 0.94 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 62 K 8.63 4.52 0.00 1.75 1.67 0.00 1.72 0.00 0.00 1.81 0.00 0.00 3.01 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.40 1.46 7.81 63 C 8.89 5.22 0.00 2.74 3.06 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 0.00 0.00 0.00 64 I 8.66 4.61 1.92 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 1.46 0.99 0.95 0.00 0.00 65 R 8.62 3.79 0.00 1.66 1.77 0.00 3.17 0.00 0.00 2.56 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.56 0.00 66 D 8.56 4.42 0.00 2.68 2.46 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.11 0.00 2.18 2.21 0.00 3.72 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.94 0.00 68 A 8.44 4.18 1.36 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 0.00 0.00 69 L 7.75 4.69 0.00 1.66 1.65 0.77 0.82 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 70 V 7.41 4.06 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 0.67 0.00 0.00 0.78 0.00 0.00 71 H 7.87 4.55 0.00 3.12 3.31 0.00 5.86 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 Q 8.01 4.69 0.00 2.15 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.65 0.00 0.00 0.00 0.00 0.00 2.23 2.28 0.00