NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4891 8.1627 118.3249 55.2791 33.8590 173.1654 2 Q 4.8254 8.3914 118.4384 51.2823 32.2495 172.3289 3 I 4.5483 8.7639 119.6170 58.9176 42.4415 173.2996 4 F 5.4317 8.8698 120.7746 55.6686 42.6213 174.7642 5 V 4.7707 9.0149 123.1109 61.1993 33.7545 174.2940 6 K 4.8742 8.6054 129.0197 55.5554 33.4659 177.6192 7 T 4.4905 8.8868 116.1022 60.8017 70.0740 174.6085 8 L 4.4424 8.3136 119.8710 55.4888 41.8308 177.4608 9 T 4.5580 7.5293 109.0890 61.3232 69.0169 173.8969 10 G 3.7725 8.5470 107.1550 47.5470 0.0000 173.9393 11 K 4.5994 7.9154 119.0624 54.4301 35.9633 174.7938 12 T 5.0254 8.4879 123.1008 61.7098 70.6731 173.5486 13 I 4.0425 8.7213 128.8637 61.3433 38.5379 175.4080 14 T 4.9492 8.6119 123.4586 62.0772 69.6548 173.8850 15 L 4.6850 8.4844 126.6447 52.9744 44.8645 175.3589 16 E 4.6592 8.6098 122.7374 54.9395 30.6044 175.0857 17 V 4.7816 8.4112 119.3934 59.7077 36.2173 174.7329 18 E 4.7376 10.1185 121.1430 53.9172 32.8343 175.9922 19 P 4.1762 0.0000 0.0000 65.6167 31.6099 178.7896 20 S 4.2663 7.9251 111.1983 60.1748 63.7389 174.4198 21 D 4.4221 8.1341 123.1151 54.5506 41.2355 176.1379 22 T 4.5485 8.2752 113.9655 61.1906 71.2187 175.6520 23 I 3.6674 8.6063 124.7175 64.8669 37.3702 178.1210 24 E 3.9094 8.1546 119.8518 59.6798 29.3784 178.5676 25 N 4.3797 8.0697 116.5307 56.3949 38.9956 177.1277 26 V 3.5948 7.9075 120.0449 65.8776 31.5635 178.1990 27 K 4.3567 8.5948 119.2418 58.4173 31.8342 179.3149 28 A 4.0078 7.8160 121.1831 54.9305 18.2155 179.7043 29 K 3.8999 8.0736 117.0373 59.7723 32.0751 179.5420 30 I 3.7978 7.8255 119.9812 64.3323 36.9076 178.1785 31 Q 4.0185 7.8520 120.0264 59.4608 28.6775 177.9649 32 D 4.3567 7.8953 118.5570 56.9506 40.8584 178.4482 33 K 4.3048 7.4903 115.6997 58.2759 32.9577 178.1038 34 E 4.4564 8.9488 117.5853 55.5076 29.8823 177.9507 35 G 4.0044 8.0211 106.4528 45.5836 0.0000 173.4099 36 I 4.0538 7.0869 120.9315 59.5643 37.8421 174.4114 37 P 4.4221 0.0000 0.0000 61.8082 31.8279 175.5602 38 P 4.2452 0.0000 0.0000 65.7826 31.3416 177.7828 39 D 4.6166 8.0258 114.3860 54.5700 40.0354 176.2877 40 Q 4.6809 8.1729 119.3198 55.8362 30.2745 174.5434 41 Q 4.8665 7.9661 118.6459 54.2077 32.2639 174.5051 42 R 4.6356 9.3462 123.8837 54.4962 32.5339 175.1592 43 L 5.1966 8.4652 123.7442 53.1490 44.5496 175.3972 44 I 5.0260 8.5354 123.2401 59.5806 40.7818 174.5279 45 F 4.9778 9.1636 127.8586 57.2243 42.9456 174.0514 46 A 3.2774 8.5540 129.2609 53.1801 15.6373 177.4456 47 G 3.8919 7.9055 105.8494 45.5921 0.0000 173.0363 48 K 4.6366 7.5444 119.1786 54.2678 34.6762 175.1611 49 Q 4.6197 8.4038 121.1734 55.5051 29.5709 175.6448 50 L 3.8735 8.8355 125.3426 54.2635 42.5500 176.3474 51 E 4.2447 9.6709 126.3016 55.7352 30.6159 176.8202 52 D 4.3818 9.2563 127.2160 57.7240 40.9959 178.5242 53 G 3.8410 8.0446 103.6638 45.9915 0.0000 173.4028 54 R 4.4992 7.9064 120.1894 55.0139 32.0527 175.2394 55 T 5.0413 8.9439 109.1957 59.5431 71.5429 175.3113 56 L 4.0379 8.4073 122.7394 58.3954 41.6251 180.2935 57 S 4.1741 8.1777 113.7527 61.4994 62.6044 176.2809 58 D 4.3133 7.9084 121.6284 56.3527 40.5305 177.1034 59 Y 4.6178 7.5768 114.0882 56.4836 39.0071 174.5330 60 N 4.1199 7.8547 116.8830 54.5942 37.7609 174.5397 61 I 3.7593 7.6355 118.7057 60.4394 37.2912 175.3761 62 Q 4.8327 8.0002 128.2566 53.8201 31.2463 175.3866 63 K 3.8398 8.3542 117.5885 59.2755 32.8587 177.9780 64 E 3.9876 8.6902 119.6714 56.7978 28.9643 175.1736 65 S 4.4535 7.3999 115.4825 59.3746 64.2485 173.5135 66 T 5.1618 8.7831 118.8050 62.1306 71.0251 173.7252 67 L 5.0654 9.1844 126.8915 53.6678 45.1916 174.8077 68 H 5.4020 8.9884 115.6729 54.0971 32.8026 172.9213 69 L 5.1973 8.5440 122.7297 53.3838 44.1305 175.6852 70 V 4.4994 8.7892 126.5259 60.9980 34.2836 174.4304 71 L 4.8357 8.4631 127.1936 54.4482 42.5160 176.7912 72 R 4.3869 8.3442 122.2492 55.6598 31.4128 176.8487 73 L 4.3307 8.1357 120.4482 55.1309 42.7369 176.5508 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 8.16 4.49 0.00 2.06 2.23 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.61 0.00 2 Q 8.39 4.83 0.00 2.06 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.72 0.00 0.00 0.00 0.00 0.00 1.99 2.29 0.00 3 I 8.76 4.55 1.83 0.00 0.00 0.73 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 0.76 0.76 0.00 0.00 4 F 8.87 5.43 0.00 3.04 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 5 V 9.01 4.77 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 1.07 0.00 0.00 0.93 0.00 0.00 6 K 8.61 4.87 0.00 1.55 1.66 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.86 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.38 1.35 7.81 7 T 8.89 4.49 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 1.26 0.00 0.00 8 L 8.31 4.44 0.00 1.67 1.75 0.93 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.53 4.56 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 10 G 8.55 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 0.00 0.00 0.00 11 K 7.92 4.60 0.00 1.80 1.61 0.00 1.66 0.00 0.00 1.94 0.00 0.00 2.87 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.40 1.44 7.81 12 T 8.49 5.03 4.20 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 1.18 0.00 0.00 13 I 8.72 4.04 1.90 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 1.37 0.55 0.93 0.00 0.00 14 T 8.61 4.95 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 1.28 0.00 0.00 15 L 8.48 4.69 0.00 1.57 1.48 0.92 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.61 4.66 0.00 1.90 1.82 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 2.17 2.34 0.00 17 V 8.41 4.78 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 0.69 0.00 0.00 0.83 0.00 0.00 18 E 10.12 4.74 0.00 1.69 1.76 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 2.18 2.37 0.00 19 P 0.00 4.18 0.00 2.15 2.09 0.00 3.56 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 2.09 2.05 0.00 20 S 7.93 4.27 0.00 3.96 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 21 D 8.13 4.42 0.00 2.82 2.62 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 0.00 0.00 0.00 0.00 22 T 8.28 4.55 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 1.21 0.00 0.00 23 I 8.61 3.67 2.12 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 1.79 1.15 0.98 0.00 0.00 24 E 8.15 3.91 0.00 2.21 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 0.00 2.32 2.34 0.00 25 N 8.07 4.38 0.00 2.87 2.95 0.00 0.00 6.88 7.50 0.00 0.00 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 V 7.91 3.59 2.24 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 0.94 0.00 0.00 0.93 0.00 0.00 27 K 8.59 4.36 0.00 2.01 1.84 0.00 1.73 0.00 0.00 1.95 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.59 1.48 7.81 28 A 7.82 4.01 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 29 K 8.07 3.90 0.00 2.02 1.86 0.00 1.65 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.45 1.68 7.81 30 I 7.83 3.80 2.14 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 1.41 1.00 0.91 0.00 0.00 31 Q 7.85 4.02 0.00 2.27 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.73 0.00 0.00 0.00 0.00 0.00 2.36 2.47 0.00 32 D 7.90 4.36 0.00 2.92 2.74 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 33 K 7.49 4.30 0.00 1.77 1.85 0.00 1.69 0.00 0.00 1.71 0.00 0.00 3.06 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.41 1.63 7.81 34 E 8.95 4.46 0.00 2.03 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 2.26 2.45 0.00 35 G 8.02 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.09 4.05 1.87 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 1.30 0.74 0.91 0.00 0.00 37 P 0.00 4.42 0.00 2.32 1.97 0.00 3.75 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 38 P 0.00 4.25 0.00 2.17 2.11 0.00 3.59 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 2.12 2.09 0.00 39 D 8.03 4.62 0.00 2.77 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.17 4.68 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.79 0.00 0.00 0.00 0.00 0.00 2.29 2.31 0.00 41 Q 7.97 4.87 0.00 2.15 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.07 6.78 0.00 0.00 0.00 0.00 0.00 2.26 2.48 0.00 42 R 9.35 4.64 0.00 1.78 1.83 0.00 3.10 0.00 0.00 3.37 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.58 0.00 43 L 8.47 5.20 0.00 1.55 1.53 0.90 0.78 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 44 I 8.54 5.03 1.91 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 1.10 1.01 0.90 0.00 0.00 45 F 9.16 4.98 0.00 2.99 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 A 8.55 3.28 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 7.91 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 0.00 0.00 0.00 48 K 7.54 4.64 0.00 1.76 1.73 0.00 1.72 0.00 0.00 1.69 0.00 0.00 3.05 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.57 1.64 7.81 49 Q 8.40 4.62 0.00 1.94 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.95 0.00 0.00 0.00 0.00 0.00 2.35 2.38 0.00 50 L 8.84 3.87 0.00 1.36 1.39 0.72 -0.17 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 51 E 9.67 4.24 0.00 2.25 1.94 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 0.00 2.35 2.39 0.00 52 D 9.26 4.38 0.00 2.80 2.74 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 53 G 8.04 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 54 R 7.91 4.50 0.00 1.99 1.91 0.00 3.23 0.00 0.00 3.21 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.72 0.00 55 T 8.94 5.04 4.47 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 1.25 0.00 0.00 56 L 8.41 4.04 0.00 1.92 1.74 0.88 0.89 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 57 S 8.18 4.17 0.00 4.04 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 0.00 58 D 7.91 4.31 0.00 2.49 2.35 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 0.00 59 Y 7.58 4.62 0.00 2.93 3.09 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.85 4.12 0.00 2.94 3.05 0.00 0.00 7.13 8.17 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 61 I 7.64 3.76 1.81 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.04 0.61 0.00 0.00 62 Q 8.00 4.83 0.00 2.02 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.91 0.00 0.00 0.00 0.00 0.00 2.26 2.48 0.00 63 K 8.35 3.84 0.00 1.87 1.92 0.00 1.61 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.51 1.42 7.81 64 E 8.69 3.99 0.00 2.22 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 2.35 2.61 0.00 65 S 7.40 4.45 0.00 3.67 3.57 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 66 T 8.78 5.16 4.39 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 1.32 0.00 0.00 67 L 9.18 5.07 0.00 1.58 1.97 0.84 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.99 5.40 0.00 3.13 3.18 0.00 5.75 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.54 5.20 0.00 1.62 1.54 0.95 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.79 4.50 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.94 0.00 0.00 71 L 8.46 4.84 0.00 1.56 1.58 0.93 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.34 4.39 0.00 1.72 1.85 0.00 3.11 0.00 0.00 3.42 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.61 0.00 73 L 8.14 4.33 0.00 1.57 1.49 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00