NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 S 4.4722 8.1776 116.7973 58.4066 64.2021 174.8497 -1 S 4.0771 8.6367 116.3041 58.5496 62.1013 173.1406 -1 D 4.2471 8.6667 121.0041 54.4496 39.4013 174.8406 2 I 4.1277 7.2123 114.3795 58.4681 37.1846 172.5443 3 C 3.9748 8.3230 120.9741 58.9560 29.9583 173.7139 4 P 4.3865 0.0000 0.0000 66.2025 29.9499 178.4103 5 G 3.8096 8.1918 104.6854 47.5785 0.0000 175.4396 6 F 4.4888 8.7192 123.7302 61.1617 39.4000 177.3996 7 L 3.9785 7.9924 118.1313 57.6556 41.1894 178.3690 8 Q 3.9200 7.8656 118.9305 59.5387 29.1469 178.4778 9 V 3.7970 7.6493 117.3979 66.1057 31.5972 178.0641 10 L 3.8124 7.0897 117.0713 57.9961 41.3150 179.3291 11 E 4.0932 8.1513 116.0605 58.1702 29.7213 177.3580 12 A 4.7454 8.4621 119.7858 51.2763 20.7870 177.7820 13 L 3.7118 7.6758 118.0472 57.9340 42.4754 178.1343 14 L 4.1129 7.9788 116.8343 57.2542 41.6295 178.1885 15 L 4.6218 7.8331 114.7505 54.0779 44.1079 176.6492 16 G 4.2127 7.5124 106.6743 43.1211 0.0000 173.2459 17 S 4.0906 8.1943 116.6471 56.6390 65.7961 175.2879 18 E 3.9802 8.9571 122.3815 60.0656 29.0900 179.9883 19 S 4.1246 8.1056 114.2030 61.8463 63.0766 176.0284 20 N 4.1855 8.2612 118.5574 57.2561 38.1856 176.1438 21 Y 4.3013 8.4604 120.9968 59.8434 38.7407 176.8302 22 E 3.7114 8.4485 120.5658 59.4727 30.1522 178.8909 23 A 4.0923 8.7655 120.4077 55.4079 18.3094 179.1557 24 A 3.9864 7.7169 117.5576 55.7713 18.6009 179.5593 25 L 4.1887 8.2100 117.5922 57.2926 41.4718 179.3000 26 K 3.8713 7.8135 118.6299 59.9535 32.0285 176.7737 27 P 4.1622 0.0000 0.0000 63.9176 31.2287 177.2625 28 F 4.3448 7.9748 116.0836 57.0248 40.9061 175.1869 29 N 4.1360 7.9687 114.0343 53.5291 37.0004 172.0405 30 P 4.4042 0.0000 0.0000 62.4660 32.5559 176.8676 31 A 4.1353 8.4135 121.6318 51.7874 20.1184 178.4280 32 S 4.2089 8.8238 120.1215 61.8445 62.5467 176.5226 33 D 4.3741 8.1663 121.2267 56.1767 39.0460 178.3294 34 L 4.1138 7.8939 120.2903 57.1112 41.8591 178.8021 35 Q 3.9203 8.6853 120.4753 59.6333 28.9506 178.3834 36 N 4.3281 8.7587 117.7169 56.7184 38.9443 176.6024 37 A 4.1329 8.0762 122.4067 54.9196 18.4470 179.7156 38 G 3.8415 7.9958 103.9361 48.5129 0.0000 176.0517 39 T 4.0262 8.0330 117.9319 66.2930 68.3332 176.1882 40 Q 3.9930 7.8218 120.3818 59.1986 29.1330 178.1753 41 L 4.0267 7.7801 120.9367 58.1489 41.9888 178.7416 42 K 3.5901 7.5897 118.0215 59.5027 32.1124 178.6538 43 R 4.0102 7.5980 117.4533 59.1893 30.1422 178.6596 44 L 4.1964 7.7952 119.4469 57.2278 41.5167 179.6941 45 V 3.5470 7.5043 117.9536 66.2178 31.2697 177.8831 46 D 4.3812 7.7763 117.1890 56.9892 40.7637 178.2851 47 T 4.0906 7.8574 110.1346 62.7857 69.0925 174.7755 48 L 4.4288 6.8598 121.5324 53.1879 42.8050 175.5660 49 P 4.4000 0.0000 0.0000 62.2799 33.2946 177.2750 50 Q 3.9563 8.7533 121.6320 59.7587 28.8571 179.3434 51 E 4.0641 8.1103 117.7488 59.6348 29.5976 178.8954 52 T 3.7845 7.7314 116.1461 66.6334 68.1406 176.4456 53 R 3.9294 8.3981 120.1718 59.4881 29.9943 179.2605 54 I 3.7251 8.1453 119.8518 64.5404 36.4039 178.1961 55 N 4.3060 8.1325 117.1616 56.4057 38.4264 177.5419 56 I 4.4002 7.5544 121.2980 63.8229 37.0625 178.9462 57 V 3.5699 7.3371 119.3145 64.8636 31.2241 178.6269 58 K 3.9083 7.9560 118.8017 58.5574 32.0861 178.5087 59 L 4.0819 9.2137 120.8423 58.8664 41.9713 179.1835 60 T 3.8662 7.7584 114.8429 66.8034 68.2135 176.0669 61 E 4.1782 7.9376 118.3980 58.1930 29.5062 178.6701 62 K 4.2222 7.9489 118.5531 58.5285 32.7147 178.9644 63 I 3.9310 7.5756 119.7495 64.3665 37.1930 178.1378 64 L 4.3152 7.8081 118.0523 56.8155 41.5252 177.5526 65 T 4.7696 7.5450 107.9045 61.3358 69.4067 173.7090 66 S 4.8310 7.8988 114.9932 56.7142 65.6409 172.8738 67 P 4.6956 0.0000 0.0000 63.8108 31.3756 177.6521 68 L 4.2185 7.9601 118.9844 57.8148 42.1386 178.3206 69 C 4.2717 8.0702 114.9219 62.8749 28.5626 175.3179 70 E 4.3158 7.7971 120.9142 55.2962 27.8597 175.6409 71 Q 4.3708 7.9374 125.6207 56.4060 29.9228 176.3837 72 D 4.6502 8.1543 120.9437 51.6875 37.8816 175.9304 73 L 4.0616 7.5592 129.2043 55.7936 43.0144 177.6035 74 R 4.3349 8.1664 116.4141 55.8725 31.4405 176.8993 75 V 3.8568 7.6032 121.4194 63.3310 31.9266 170.1593 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 -2 S 8.18 4.47 0.00 3.91 3.86 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 -1 S 8.64 4.08 0.00 4.08 3.98 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 -1 D 8.67 4.25 0.00 2.91 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 2 I 7.21 4.13 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 1.39 0.76 0.95 0.00 0.00 3 C 8.32 3.97 0.00 3.21 3.23 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 0.00 4 P 0.00 4.39 0.00 2.33 2.44 0.00 3.76 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 2.15 2.12 0.00 5 G 8.19 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 6 F 8.72 4.49 0.00 3.01 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 7 L 7.99 3.98 0.00 1.75 1.69 0.94 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 7.87 3.92 0.00 2.33 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.92 0.00 0.00 0.00 0.00 0.00 2.43 2.47 0.00 9 V 7.65 3.80 2.04 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 1.17 0.00 0.00 0.95 0.00 0.00 10 L 7.09 3.81 0.00 1.66 1.53 0.76 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.15 4.09 0.00 2.18 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.45 0.00 12 A 8.46 4.75 1.27 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 0.00 0.00 13 L 7.68 3.71 0.00 1.64 1.58 0.82 0.71 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 14 L 7.98 4.11 0.00 1.87 1.67 0.85 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 15 L 7.83 4.62 0.00 1.81 1.65 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 16 G 7.51 4.21 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 0.00 17 S 8.19 4.09 0.00 4.08 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 18 E 8.96 3.98 0.00 2.06 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 0.00 2.47 2.46 0.00 19 S 8.11 4.12 0.00 3.88 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 20 N 8.26 4.19 0.00 3.06 2.96 0.00 0.00 6.65 7.48 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 21 Y 8.46 4.30 0.00 2.97 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 22 E 8.45 3.71 0.00 2.23 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 0.00 2.34 2.55 0.00 23 A 8.77 4.09 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 24 A 7.72 3.99 1.48 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 0.00 0.00 0.00 25 L 8.21 4.19 0.00 1.79 1.60 0.36 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 26 K 7.81 3.87 0.00 1.94 2.10 0.00 1.31 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.57 1.50 7.81 27 P 0.00 4.16 0.00 1.71 1.90 0.00 3.83 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.10 0.00 28 F 7.97 4.34 0.00 3.24 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 29 N 7.97 4.14 0.00 2.98 2.89 0.00 0.00 7.27 7.46 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 30 P 0.00 4.40 0.00 2.23 2.07 0.00 3.87 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 1.99 1.97 0.00 31 A 8.41 4.14 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.82 4.21 0.00 4.06 4.18 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 33 D 8.17 4.37 0.00 2.86 2.88 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 34 L 7.89 4.11 0.00 2.13 1.76 0.93 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 35 Q 8.69 3.92 0.00 2.20 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.77 0.00 0.00 0.00 0.00 0.00 2.33 2.53 0.00 36 N 8.76 4.33 0.00 3.00 3.08 0.00 0.00 7.19 8.62 0.00 0.00 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 A 8.08 4.13 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 38 G 8.00 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 0.00 0.00 0.00 39 T 8.03 4.03 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 1.29 0.00 0.00 40 Q 7.82 3.99 0.00 2.26 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.95 0.00 0.00 0.00 0.00 0.00 2.38 2.39 0.00 41 L 7.78 4.03 0.00 1.82 1.76 0.88 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 42 K 7.59 3.59 0.00 1.20 1.93 0.00 1.49 0.00 0.00 1.26 0.00 0.00 3.31 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.39 1.57 7.81 43 R 7.60 4.01 0.00 2.06 1.93 0.00 3.20 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 44 L 7.80 4.20 0.00 1.70 1.70 0.95 1.00 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 45 V 7.50 3.55 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 0.95 0.00 0.00 0.89 0.00 0.00 46 D 7.78 4.38 0.00 2.88 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 47 T 7.86 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 48 L 6.86 4.43 0.00 1.60 1.61 0.90 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 49 P 0.00 4.40 0.00 2.14 1.96 0.00 3.61 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.13 0.00 50 Q 8.75 3.96 0.00 2.10 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.00 6.91 0.00 0.00 0.00 0.00 0.00 2.43 2.44 0.00 51 E 8.11 4.06 0.00 2.19 2.18 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 2.35 2.33 0.00 52 T 7.73 3.78 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 53 R 8.40 3.93 0.00 1.79 2.05 0.00 3.16 0.00 0.00 3.46 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.92 0.00 54 I 8.15 3.73 2.02 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 1.51 0.87 0.90 0.00 0.00 55 N 8.13 4.31 0.00 3.07 2.86 0.00 0.00 7.08 7.34 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 56 I 7.55 4.40 1.95 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 1.56 1.28 0.89 0.00 0.00 57 V 7.34 3.57 2.05 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 0.80 0.00 0.00 0.90 0.00 0.00 58 K 7.96 3.91 0.00 1.73 1.91 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.47 1.44 7.81 59 L 9.21 4.08 0.00 1.87 1.84 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 60 T 7.76 3.87 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 1.23 0.00 0.00 61 E 7.94 4.18 0.00 2.09 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 2.51 2.49 0.00 62 K 7.95 4.22 0.00 1.83 1.86 0.00 1.59 0.00 0.00 1.86 0.00 0.00 3.11 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.51 7.81 63 I 7.58 3.93 2.04 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 1.65 1.15 0.93 0.00 0.00 64 L 7.81 4.32 0.00 1.71 1.76 0.96 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 65 T 7.55 4.77 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 66 S 7.90 4.83 0.00 3.98 4.06 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 67 P 0.00 4.70 0.00 2.06 2.17 0.00 3.72 0.00 0.00 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.24 0.00 68 L 7.96 4.22 0.00 1.63 1.71 0.92 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 69 C 8.07 4.27 0.00 3.25 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 70 E 7.80 4.32 0.00 2.20 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 0.00 2.35 2.52 0.00 71 Q 7.94 4.37 0.00 2.07 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 7.18 0.00 0.00 0.00 0.00 0.00 2.38 2.51 0.00 72 D 8.15 4.65 0.00 2.77 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 73 L 7.56 4.06 0.00 1.63 1.57 0.92 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.17 4.33 0.00 1.93 2.02 0.00 3.28 0.00 0.00 3.15 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.65 0.00 75 V 7.60 3.86 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 0.70 0.00 0.00 0.93 0.00 0.00