NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 G 3.8485 8.3501 109.7340 44.8925 0.0000 173.5897 3 A 4.0253 7.9909 121.6950 50.9601 19.2342 175.7827 4 Q 4.4595 9.2800 123.9801 54.2676 31.6466 172.7260 5 V 4.7091 8.2909 126.0478 61.2350 33.8738 174.5524 6 S 4.7403 8.1884 122.4216 56.6573 67.7333 173.0521 7 S 5.1939 8.4553 117.4614 57.4300 63.4208 174.5201 8 Q 4.1652 9.2942 124.7774 55.6169 29.4813 176.7149 9 K 4.0463 8.5453 124.4154 55.2914 31.1970 176.4590 10 V 3.7098 8.1530 126.6596 61.9360 31.7419 175.5900 11 G 3.4692 8.6474 119.5459 47.1050 0.0000 173.0753 12 A 4.2491 8.5949 120.2803 51.6001 20.1091 177.4382 13 H 4.8593 8.5692 120.0286 53.4528 30.8526 174.4685 14 E 4.1509 8.5926 124.6906 56.2401 30.4182 176.4746 15 N 4.7263 8.3977 119.7029 53.4193 37.5972 176.2872 16 S 4.2218 7.5973 115.5844 60.4791 64.2277 175.3469 *23 S 4.1701 7.4653 112.9213 58.3162 63.1613 172.5058 24 T 4.4301 8.2540 117.1566 60.6926 68.1761 173.4391 25 I 4.6297 8.2324 128.9679 59.6974 40.1166 174.4390 26 N 5.7659 8.7500 122.5552 51.7735 42.3615 172.8972 27 Y 5.0768 8.9569 117.6782 55.7633 41.9237 174.0889 28 T 5.0392 8.6619 117.0394 62.1442 71.3180 173.6150 29 T 4.6857 8.8964 122.5499 61.7440 71.9189 173.1144 30 I 4.6485 7.9776 125.6227 59.3319 40.5241 174.8103 31 N 4.2481 8.6088 125.0648 53.1643 38.7391 174.7238 32 Y 4.4926 8.0796 120.4045 58.4644 38.7831 175.0554 33 Y 4.8923 7.5309 116.9687 55.6199 40.8812 175.7364 34 K 4.0791 8.8372 124.4332 59.3266 32.8856 177.0365 35 D 4.6147 8.1157 120.1145 53.4124 41.2485 177.1193 36 S 4.3875 9.1688 119.0158 60.4109 63.1290 176.4066 37 A 3.9889 8.1324 123.0758 55.3166 18.0902 178.7804 38 S 4.1193 7.8963 110.4527 60.7776 63.2082 174.8734 39 N 4.4743 7.9379 118.5353 52.6354 38.7845 174.8796 40 A 4.2048 8.3038 124.1972 51.6817 19.5274 176.4834 41 A 4.4140 8.2292 121.7807 51.1748 19.8003 178.6566 42 S 4.0266 8.8459 117.8772 59.5696 62.6056 175.3492 43 K 3.9157 7.2142 111.6925 56.0014 30.5683 175.7554 44 Q 4.3280 7.7634 118.1951 54.6786 27.6866 174.1967 45 D 4.7878 8.0473 122.2091 51.8639 43.8317 175.5368 46 Y 4.4266 7.5157 121.5377 56.6567 38.9445 175.4740 47 S 4.7266 8.5215 117.8049 57.2464 64.9827 172.2843 48 Q 4.5843 8.0399 117.7368 54.0880 31.5758 173.8291 49 D 4.4424 8.5400 118.1783 53.4039 41.6546 174.3828 50 P 4.5527 0.0000 0.0000 65.5396 31.8463 178.6431 51 S 4.0631 8.2976 116.0971 61.5332 62.7425 176.9851 52 K 3.8235 7.7871 117.2373 58.9793 32.4587 177.4585 53 F 4.8820 8.1305 117.9227 59.3648 39.9464 177.2669 54 T 4.2401 7.9326 108.4862 63.5603 69.7536 174.6134 55 E 4.7718 8.2042 120.9974 54.5292 30.0448 173.9882 56 P 4.5896 0.0000 0.0000 62.7876 31.9758 177.1794 57 L 4.4219 7.6657 118.0935 54.6445 43.0398 177.1800 58 K 4.0295 8.8323 123.9629 59.2831 32.2293 177.1951 59 D 4.7631 7.5513 120.0718 51.6338 40.4973 174.1159 60 V 3.6231 8.0041 121.3665 62.8008 32.0923 175.3881 61 L 4.6396 8.1504 127.0447 52.7086 43.7011 176.1482 62 I 3.8392 8.0837 122.3116 60.5012 38.4152 176.9839 63 K 3.8970 8.8376 127.5186 59.8274 32.1865 177.4787 64 T 4.1470 7.8663 107.0640 61.9289 69.4282 174.3037 65 A 4.5933 7.6558 125.6442 49.6268 20.6491 175.1208 66 P 4.2807 0.0000 0.0000 62.6362 31.7369 176.5056 67 A 4.0811 8.8422 126.0158 54.2473 18.5406 177.3696 68 L 4.7047 7.7594 114.8923 52.9440 43.7438 175.9835 69 N 4.5570 8.6175 120.9885 53.7125 39.2341 173.6243 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 G 8.35 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 3 A 7.99 4.03 1.23 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 0.00 0.00 4 Q 9.28 4.46 0.00 2.06 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.69 0.00 0.00 0.00 0.00 0.00 2.18 2.18 0.00 5 V 8.29 4.71 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 0.81 0.00 0.00 0.86 0.00 0.00 6 S 8.19 4.74 0.00 3.39 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 7 S 8.46 5.19 0.00 3.79 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 8 Q 9.29 4.17 0.00 1.91 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 7.09 0.00 0.00 0.00 0.00 0.00 2.24 2.48 0.00 9 K 8.55 4.05 0.00 1.72 1.75 0.00 1.78 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.41 1.43 7.81 10 V 8.15 3.71 1.97 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 0.51 0.00 0.00 0.94 0.00 0.00 11 G 8.65 3.47 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 0.00 0.00 0.00 0.00 12 A 8.59 4.25 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 13 H 8.57 4.86 0.00 3.09 3.23 0.00 5.71 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 E 8.59 4.15 0.00 1.93 1.87 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 2.30 2.34 0.00 15 N 8.40 4.73 0.00 2.76 2.81 0.00 0.00 6.92 7.57 0.00 0.00 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 S 7.60 4.22 0.00 3.87 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 *23 S 7.47 4.17 0.00 3.87 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 24 T 8.25 4.43 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 1.23 0.00 0.00 25 I 8.23 4.63 1.99 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 1.36 0.55 1.00 0.00 0.00 26 N 8.75 5.77 0.00 2.64 2.74 0.00 0.00 6.61 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 27 Y 8.96 5.08 0.00 2.94 2.92 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 28 T 8.66 5.04 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 1.18 0.00 0.00 29 T 8.90 4.69 4.13 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 1.16 0.00 0.00 30 I 7.98 4.65 1.68 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.55 0.80 0.00 0.00 31 N 8.61 4.25 0.00 2.63 2.73 0.00 0.00 7.12 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 32 Y 8.08 4.49 0.00 2.50 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 Y 7.53 4.89 0.00 2.95 2.84 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 34 K 8.84 4.08 0.00 1.76 1.90 0.00 1.80 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.46 1.49 7.81 35 D 8.12 4.61 0.00 2.84 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 S 9.17 4.39 0.00 4.00 4.16 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 37 A 8.13 3.99 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 38 S 7.90 4.12 0.00 4.02 3.61 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.94 4.47 0.00 2.93 2.74 0.00 0.00 6.72 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 40 A 8.30 4.20 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 41 A 8.23 4.41 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 42 S 8.85 4.03 0.00 3.88 3.88 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 43 K 7.21 3.92 0.00 1.98 1.86 0.00 1.70 0.00 0.00 1.53 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.37 1.48 7.81 44 Q 7.76 4.33 0.00 2.09 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.60 0.00 0.00 0.00 0.00 0.00 2.43 2.55 0.00 45 D 8.05 4.79 0.00 2.55 2.25 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 46 Y 7.52 4.43 0.00 3.05 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 47 S 8.52 4.73 0.00 4.05 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 0.00 48 Q 8.04 4.58 0.00 2.15 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 6.96 0.00 0.00 0.00 0.00 0.00 2.31 2.39 0.00 49 D 8.54 4.44 0.00 2.64 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.55 0.00 2.33 2.42 0.00 3.82 0.00 0.00 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.05 0.00 51 S 8.30 4.06 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 52 K 7.79 3.82 0.00 1.47 1.65 0.00 0.89 0.00 0.00 1.26 0.00 0.00 2.83 0.00 0.00 2.78 0.00 0.00 0.00 0.00 0.59 0.21 7.81 53 F 8.13 4.88 0.00 3.17 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 54 T 7.93 4.24 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 1.29 0.00 0.00 55 E 8.20 4.77 0.00 1.88 1.87 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 2.24 2.23 0.00 56 P 0.00 4.59 0.00 2.18 2.13 0.00 3.78 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 2.01 2.13 0.00 57 L 7.67 4.42 0.00 1.65 1.63 0.92 0.95 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 58 K 8.83 4.03 0.00 1.69 1.83 0.00 1.61 0.00 0.00 1.70 0.00 0.00 3.09 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.53 7.81 59 D 7.55 4.76 0.00 2.67 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.00 3.62 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 0.84 0.00 0.00 0.98 0.00 0.00 61 L 8.15 4.64 0.00 1.67 1.56 0.96 0.89 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 62 I 8.08 3.84 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 1.47 1.35 0.91 0.00 0.00 63 K 8.84 3.90 0.00 1.90 1.96 0.00 1.62 0.00 0.00 1.76 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.45 7.81 64 T 7.87 4.15 4.24 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 0.00 0.00 0.00 1.21 0.00 0.00 65 A 7.66 4.59 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 66 P 0.00 4.28 0.00 2.38 2.09 0.00 3.78 0.00 0.00 3.66 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 67 A 8.84 4.08 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 L 7.76 4.70 0.00 1.62 1.58 0.92 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 69 N 8.62 4.56 0.00 2.62 2.62 0.00 0.00 7.04 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.