NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3857 8.3049 118.1940 53.9656 32.5051 174.7005 2 P 4.5263 0.0000 0.0000 62.2112 31.5091 174.7307 3 R 4.7218 9.2972 123.7189 55.5261 33.3701 174.7091 4 L 4.8776 9.0992 120.7856 53.1142 44.4070 176.0792 5 K 4.7084 9.1555 125.0904 54.8889 33.9991 174.2753 6 V 4.5557 9.2927 129.4173 61.0519 33.7788 174.3247 7 K 4.6581 8.4890 129.0531 54.1901 34.6432 174.7556 8 L 4.2845 8.7102 131.4222 55.7171 42.2240 177.3346 9 V 4.8347 9.3600 120.4766 59.9282 34.3753 176.1964 10 K 4.5449 7.6939 120.3643 53.8281 34.4993 175.4160 11 S 4.2849 8.5926 120.6594 57.8390 63.0288 172.3072 12 P 4.4960 0.0000 0.0000 64.3065 31.7649 175.0749 13 I 3.7935 7.5630 120.2377 65.5964 36.7652 174.9343 14 G 3.9917 8.9293 114.4601 45.8894 0.0000 172.9876 15 Y 4.3016 7.7564 116.9186 56.5885 38.9477 174.3280 16 P 4.4114 0.0000 0.0000 63.1794 33.4048 177.3499 17 K 3.9746 8.7732 119.0584 60.0005 31.8303 178.6464 18 D 4.4044 7.9925 118.1926 57.1488 39.4429 179.0400 19 Q 3.9628 8.1653 119.8033 58.1916 28.6673 179.1160 20 K 4.0278 8.0737 118.9644 59.1112 31.9858 179.3889 21 A 3.9679 8.6093 121.3345 55.1045 18.3344 179.1932 22 A 3.9255 8.9173 120.5202 55.8178 18.3679 179.9681 23 L 4.0737 7.9527 116.7070 57.1459 41.5369 179.7825 24 K 3.8787 7.6984 120.0030 59.4332 32.0076 178.4789 25 A 3.9990 8.1205 120.0667 55.3975 18.3913 179.2140 26 L 4.1685 8.0790 115.3877 55.5575 41.7658 178.4216 27 G 3.7934 8.1144 107.3689 45.4749 0.0000 173.8412 28 L 4.6145 8.3130 120.5197 53.5863 40.7350 176.5953 29 R 4.2739 8.5865 122.3551 57.9603 31.0311 177.7254 30 R 4.2223 7.5264 116.7456 55.1807 30.8223 176.4885 31 L 4.1240 8.2748 122.7716 55.5244 42.6983 176.1994 32 Q 3.5960 8.9980 117.8180 56.7514 27.2024 172.7742 33 Q 4.7565 7.4054 118.8101 54.4516 31.2098 175.0074 34 E 4.8174 8.6605 125.7122 55.8646 31.6160 175.7030 35 R 4.2891 8.2651 116.2224 55.9985 34.4144 173.3291 36 V 4.9990 8.6264 120.0327 60.0309 33.4672 175.3541 37 L 4.7870 9.2561 124.4629 52.7287 46.6354 175.4830 38 E 4.1406 8.9261 121.7569 56.5370 30.6078 177.3644 39 D 4.7969 8.0426 123.0402 54.6500 41.2340 176.3984 40 T 4.0693 7.9106 111.9612 60.7984 68.2162 173.1331 41 P 4.2088 0.0000 0.0000 65.6061 30.8632 178.5672 42 A 3.9365 7.5422 119.1106 55.4497 18.1726 179.8692 43 I 3.6595 7.6424 117.3348 64.7972 37.2823 178.1226 44 R 3.9673 8.3094 119.0869 59.5327 29.7159 178.9392 45 G 3.9522 8.6951 105.2485 48.3791 0.0000 174.9707 46 N 4.4479 7.9656 118.1477 55.9316 38.2455 177.5403 47 V 3.6406 7.9568 119.5141 66.5825 31.4607 178.0938 48 E 4.1960 9.0066 118.6137 59.1306 29.0726 179.1688 49 K 4.0111 8.4137 119.3366 58.6539 32.5478 178.3247 50 V 4.2412 7.1370 110.6457 61.3387 31.7907 178.0701 51 A 3.8952 7.5280 122.7719 55.3779 18.2974 179.5093 52 H 4.3990 8.1461 109.5915 57.0207 28.7248 175.5418 53 L 4.5002 8.6091 119.5976 54.3884 43.3267 175.6631 54 V 5.0343 7.6461 110.6762 59.3433 35.8976 175.0470 55 R 4.5609 8.4703 118.8697 54.7266 33.2067 175.0261 56 V 4.7360 8.4842 124.0593 61.2503 33.5488 174.4769 57 E 4.7309 8.5674 127.1317 54.3769 33.0210 175.1278 58 V 4.4001 8.4175 125.7744 62.9062 33.1643 175.0306 59 V 4.3801 8.2594 125.1353 62.0264 35.3962 175.2085 *60 E 4.1603 8.7183 121.7225 56.2390 30.3181 174.3365 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 M 8.30 4.39 0.00 2.14 2.14 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.57 0.00 2 P 0.00 4.53 0.00 2.27 2.13 0.00 3.86 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 2.12 2.12 0.00 3 R 9.30 4.72 0.00 1.76 1.96 0.00 3.09 0.00 0.00 3.33 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.65 0.00 4 L 9.10 4.88 0.00 1.72 1.54 0.91 0.61 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 5 K 9.16 4.71 0.00 1.76 1.78 0.00 1.61 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.32 1.34 7.81 6 V 9.29 4.56 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 0.85 0.00 0.00 0.92 0.00 0.00 7 K 8.49 4.66 0.00 1.87 1.63 0.00 1.88 0.00 0.00 1.57 0.00 0.00 2.77 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.30 1.33 7.81 8 L 8.71 4.28 0.00 1.74 1.54 0.93 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 9 V 9.36 4.83 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 0.97 0.00 0.00 0.95 0.00 0.00 10 K 7.69 4.54 0.00 1.66 1.59 0.00 1.83 0.00 0.00 1.69 0.00 0.00 3.24 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.22 1.43 7.81 11 S 8.59 4.28 0.00 3.90 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 12 P 0.00 4.50 0.00 2.31 2.28 0.00 3.81 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.00 0.00 13 I 7.56 3.79 1.89 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 1.26 0.82 0.91 0.00 0.00 14 G 8.93 3.99 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 0.00 0.00 0.00 15 Y 7.76 4.30 0.00 3.12 2.90 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 0.00 0.00 0.00 16 P 0.00 4.41 0.00 2.46 2.02 0.00 3.99 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.23 0.00 17 K 8.77 3.97 0.00 1.78 1.85 0.00 1.73 0.00 0.00 1.89 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.55 1.51 7.81 18 D 7.99 4.40 0.00 2.88 2.95 0.00 0.00 0.00 0.00 0.00 0.00 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 8.17 3.96 0.00 2.17 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.94 0.00 0.00 0.00 0.00 0.00 2.50 2.65 0.00 20 K 8.07 4.03 0.00 2.00 1.88 0.00 1.69 0.00 0.00 1.68 0.00 0.00 3.11 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.51 1.67 7.81 21 A 8.61 3.97 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 22 A 8.92 3.93 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 23 L 7.95 4.07 0.00 1.96 1.90 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 24 K 7.70 3.88 0.00 1.83 1.96 0.00 1.54 0.00 0.00 1.65 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.50 7.81 25 A 8.12 4.00 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 26 L 8.08 4.17 0.00 1.71 1.73 0.93 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.11 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 0.00 0.00 0.00 28 L 8.31 4.61 0.00 1.70 1.65 0.93 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.59 4.27 0.00 1.81 1.94 0.00 3.15 0.00 0.00 3.22 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 30 R 7.53 4.22 0.00 1.80 1.85 0.00 3.21 0.00 0.00 3.15 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.61 0.00 31 L 8.27 4.12 0.00 1.68 1.54 0.93 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 9.00 3.60 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 6.54 0.00 0.00 0.00 0.00 0.00 2.29 2.42 0.00 33 Q 7.41 4.76 0.00 2.26 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.79 6.80 0.00 0.00 0.00 0.00 0.00 2.24 2.30 0.00 34 E 8.66 4.82 0.00 1.89 1.86 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 2.28 2.30 0.00 35 R 8.27 4.29 0.00 1.84 1.71 0.00 3.06 0.00 0.00 3.22 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.48 0.00 36 V 8.63 5.00 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 0.76 0.00 0.00 0.93 0.00 0.00 37 L 9.26 4.79 0.00 1.49 1.48 0.91 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.93 4.14 0.00 1.96 1.89 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 2.40 2.39 0.00 39 D 8.04 4.80 0.00 2.75 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 40 T 7.91 4.07 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 1.24 0.00 0.00 41 P 0.00 4.21 0.00 2.19 2.08 0.00 3.67 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 2.11 2.15 0.00 42 A 7.54 3.94 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 43 I 7.64 3.66 2.05 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 1.63 1.14 0.91 0.00 0.00 44 R 8.31 3.97 0.00 2.03 1.98 0.00 3.16 0.00 0.00 3.17 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.96 0.00 45 G 8.70 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.97 4.45 0.00 2.94 2.86 0.00 0.00 6.65 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 47 V 7.96 3.64 2.17 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 1.02 0.00 0.00 1.01 0.00 0.00 48 E 9.01 4.20 0.00 2.17 1.96 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 2.51 2.44 0.00 49 K 8.41 4.01 0.00 1.84 1.96 0.00 1.78 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.45 1.47 7.81 50 V 7.14 4.24 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 0.72 0.00 0.00 0.98 0.00 0.00 51 A 7.53 3.90 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 52 H 8.15 4.40 0.00 3.20 3.38 0.00 5.49 0.00 0.00 0.00 0.00 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 8.61 4.50 0.00 1.48 1.75 0.53 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.65 5.03 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 0.70 0.00 0.00 1.00 0.00 0.00 55 R 8.47 4.56 0.00 1.71 1.78 0.00 3.10 0.00 0.00 3.09 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.53 0.00 56 V 8.48 4.74 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 0.75 0.00 0.00 0.92 0.00 0.00 57 E 8.57 4.73 0.00 1.99 1.70 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 2.18 2.22 0.00 58 V 8.42 4.40 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 0.79 0.00 0.00 0.93 0.00 0.00 59 V 8.26 4.38 2.20 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 0.81 0.00 0.00 0.93 0.00 0.00 *60 E 8.72 4.16 0.00 1.77 1.75 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.