NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.4693 8.3449 115.6506 57.7632 31.0187 173.4037 2 S 4.4736 7.6362 118.1250 55.7538 63.8042 173.7348 3 N 4.3441 9.8118 124.2816 54.7666 39.4176 180.1219 4 E 3.2872 6.7689 111.3619 56.2418 32.1223 175.9094 5 K 4.3826 7.3320 126.7981 56.7593 32.7630 177.3922 6 A 3.4311 7.1768 115.3626 56.3029 19.1659 178.4558 7 R 4.5364 8.1203 117.5797 55.3703 33.5161 175.8211 8 D 4.8792 8.0221 116.5148 53.3462 42.3318 175.8480 9 W 4.1950 8.2556 120.2459 57.0214 29.2907 176.7374 10 H 4.2818 9.4078 121.8575 56.2665 29.0737 176.5609 11 R 4.0352 9.0067 118.6717 58.9703 29.7508 178.8262 12 A 4.2760 7.9875 119.9362 54.3303 19.1890 178.9050 13 D 4.0197 7.9699 116.8146 57.1400 40.8027 178.5932 14 V 3.8135 8.1759 119.6705 65.9072 31.5585 178.1575 15 I 3.7591 7.8050 118.7851 64.3273 37.0218 178.3908 16 A 4.1363 8.7918 122.4663 55.0809 17.9888 179.9532 17 G 3.6114 7.6205 102.6934 48.0093 0.0000 175.7204 18 L 4.1751 8.3473 122.4999 57.3115 41.6035 179.5024 19 K 4.5037 8.6989 120.4461 58.1695 32.1138 178.0117 20 K 4.0310 7.6062 118.8881 59.4068 32.0662 176.2552 21 R 4.2337 8.1882 116.8192 56.0632 31.6486 177.3527 22 K 4.7057 7.6431 118.5776 55.9173 35.3153 175.4922 23 L 4.8825 7.4381 119.6883 53.0559 46.4253 176.4722 24 S 4.8898 8.5062 116.0066 55.8175 65.3361 174.9134 25 L 3.9649 8.9506 125.7528 57.9608 40.9741 179.7642 26 S 4.2716 8.1221 113.6183 61.0961 63.2962 176.3002 27 A 4.0402 8.6939 124.7787 55.0097 18.2335 179.6851 28 L 4.2218 8.0483 117.1448 57.6234 41.6019 179.7787 29 S 4.3544 7.9250 113.8990 61.6500 62.9789 176.8301 30 R 4.0991 7.6683 119.1493 58.0903 29.3428 178.3159 31 Q 4.0210 8.1853 118.4990 58.1768 28.6850 177.5264 32 F 4.3356 7.9367 116.6587 57.3680 40.2434 175.7844 33 G 3.7683 8.3999 110.2072 46.1626 0.0000 174.3365 34 Y 4.2104 7.0312 116.8577 57.9868 38.2357 176.4604 35 A 4.1963 8.8825 127.6128 51.6855 19.3363 176.2596 36 P 4.3802 0.0000 0.0000 66.0819 31.0510 179.0453 37 T 3.8619 7.8985 109.2955 65.1705 68.4982 176.0423 38 T 3.7226 7.4270 117.6656 66.2009 68.8770 175.5292 39 L 4.2689 8.1784 121.0334 58.4749 42.0761 178.7973 40 A 4.0230 8.0026 120.1109 55.4376 18.4607 179.2699 41 N 4.4352 8.8302 114.3155 55.4877 38.4190 176.5159 42 A 4.4718 7.6000 120.3270 53.1313 18.4122 178.4841 43 L 4.2199 7.8771 119.1193 56.1614 42.1727 177.2431 44 E 4.5735 7.8928 112.5021 55.3323 31.1152 175.8535 45 R 4.1615 7.9126 120.0128 55.8922 30.7720 176.2923 46 H 4.4499 8.5063 122.5401 55.5982 28.3748 174.4108 47 W 4.9682 7.7256 131.8743 54.4415 31.9991 172.9374 48 P 3.9909 0.0000 0.0000 64.5951 30.7424 177.6283 49 K 3.7425 7.1319 118.0490 58.5320 31.7269 178.8028 50 G 2.4385 5.8526 106.2727 47.0565 0.0000 175.6712 51 E 3.9251 7.1880 119.4012 58.8838 29.3277 179.2911 52 Q 3.8557 7.4788 117.9001 58.8842 28.5597 178.4722 53 I 3.3965 6.6756 118.1979 64.4894 37.4134 178.2844 54 I 3.8420 7.2883 118.5860 64.5017 37.0758 178.3919 55 A 3.9462 8.4590 121.9170 55.1576 18.0302 179.0147 56 N 4.1954 8.7895 115.7424 56.9084 38.7164 176.8647 57 A 4.0518 7.7707 121.2885 54.7322 18.4618 178.5844 58 L 4.3616 7.7896 115.4297 53.8409 41.5279 177.0769 59 E 3.8201 7.9333 116.8745 57.2961 27.8620 174.0703 60 T 4.6680 7.2273 113.7956 60.2831 70.0406 173.1283 61 K 4.6062 8.0044 119.2330 53.9136 34.4810 175.7756 62 P 4.3604 0.0000 0.0000 65.9861 30.8677 178.2437 63 E 4.1834 7.9364 116.5936 58.3099 29.3639 178.2132 64 V 3.9278 7.5434 117.8836 64.7694 32.0248 177.1657 65 I 2.1433 7.1615 118.3651 60.8019 38.4336 175.0977 66 W 5.2789 7.9291 119.2713 54.3058 29.4829 173.9634 67 P 4.5930 0.0000 0.0000 65.7479 31.6420 179.2155 68 S 4.4106 7.6551 111.1874 59.4073 62.4044 174.4072 69 R 4.2273 7.6135 116.2054 57.3607 30.7581 175.8388 70 Y 4.6502 7.4602 115.7223 56.3672 39.3497 175.7663 71 Q 4.5080 8.5126 121.4120 56.4901 32.1363 175.2737 72 A 4.4898 8.0874 116.5358 53.8946 19.2835 176.8828 73 G 4.1547 8.0258 107.8580 45.3174 0.0000 174.4550 74 E 4.1733 9.0890 122.7955 56.1243 29.9511 175.9468 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 C 8.34 4.47 0.00 3.10 3.13 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 0.00 2 S 7.64 4.47 0.00 3.98 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 3 N 9.81 4.34 0.00 2.80 2.88 0.00 0.00 7.34 7.67 0.00 0.00 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 E 6.77 3.29 0.00 2.03 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 0.00 2.29 2.38 0.00 5 K 7.33 4.38 0.00 1.66 1.66 0.00 1.49 0.00 0.00 1.07 0.00 0.00 2.93 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.28 1.26 7.81 6 A 7.18 3.43 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 7 R 8.12 4.54 0.00 1.83 1.98 0.00 3.41 0.00 0.00 3.25 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.59 0.00 8 D 8.02 4.88 0.00 2.76 2.79 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 9 W 8.26 4.19 0.00 2.66 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 10 H 9.41 4.28 0.00 3.28 3.30 0.00 5.82 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 R 9.01 4.04 0.00 1.92 2.07 0.00 3.18 0.00 0.00 3.41 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.78 0.00 12 A 7.99 4.28 1.35 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 0.00 0.00 13 D 7.97 4.02 0.00 2.83 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.18 3.81 2.37 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 1.17 0.00 0.00 1.08 0.00 0.00 15 I 7.80 3.76 1.93 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.92 0.96 0.00 0.00 16 A 8.79 4.14 1.35 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 0.00 0.00 17 G 7.62 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 0.00 0.00 0.00 18 L 8.35 4.18 0.00 1.85 1.77 0.96 0.76 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 19 K 8.70 4.50 0.00 1.78 1.95 0.00 1.69 0.00 0.00 1.51 0.00 0.00 3.00 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.48 1.44 7.81 20 K 7.61 4.03 0.00 2.06 1.89 0.00 1.83 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.47 1.50 7.81 21 R 8.19 4.23 0.00 1.85 1.77 0.00 3.29 0.00 0.00 3.25 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.60 0.00 22 K 7.64 4.71 0.00 1.72 1.73 0.00 1.71 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.45 7.81 23 L 7.44 4.88 0.00 1.68 1.53 0.96 0.60 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 S 8.51 4.89 0.00 3.98 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 25 L 8.95 3.96 0.00 1.77 1.90 1.01 0.96 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 26 S 8.12 4.27 0.00 4.09 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 27 A 8.69 4.04 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 28 L 8.05 4.22 0.00 1.86 1.89 1.04 0.92 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 29 S 7.92 4.35 0.00 4.56 4.44 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.67 4.10 0.00 1.99 2.14 0.00 3.09 0.00 0.00 3.25 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.68 0.00 31 Q 8.19 4.02 0.00 2.38 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.89 0.00 0.00 0.00 0.00 0.00 2.34 2.54 0.00 32 F 7.94 4.34 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 33 G 8.40 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 34 Y 7.03 4.21 0.00 3.18 2.93 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 35 A 8.88 4.20 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 36 P 0.00 4.38 0.00 2.32 2.38 0.00 3.74 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 2.11 2.07 0.00 37 T 7.90 3.86 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 1.23 0.00 0.00 38 T 7.43 3.72 4.46 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 0.82 0.00 0.00 39 L 8.18 4.27 0.00 1.91 1.80 1.01 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 40 A 8.00 4.02 1.47 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 41 N 8.83 4.44 0.00 2.98 2.89 0.00 0.00 7.00 7.00 0.00 0.00 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 A 7.60 4.47 1.50 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 0.00 0.00 0.00 0.00 0.00 0.00 43 L 7.88 4.22 0.00 1.70 1.83 1.05 0.96 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 44 E 7.89 4.57 0.00 2.02 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 2.18 2.26 0.00 45 R 7.91 4.16 0.00 1.80 2.00 0.00 3.21 0.00 0.00 3.04 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.57 0.00 46 H 8.51 4.45 0.00 3.09 3.28 0.00 6.01 0.00 0.00 0.00 0.00 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 W 7.73 4.97 0.00 3.21 2.99 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 48 P 0.00 3.99 0.00 2.07 2.05 0.00 3.60 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.03 0.00 49 K 7.13 3.74 0.00 1.52 0.80 0.00 1.42 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.19 7.81 50 G 5.85 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.19 3.93 0.00 1.80 1.62 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 1.75 1.87 0.00 52 Q 7.48 3.86 0.00 1.98 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.75 0.00 0.00 0.00 0.00 0.00 2.25 2.18 0.00 53 I 6.68 3.40 1.83 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.24 0.60 0.00 0.00 54 I 7.29 3.84 2.11 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.55 0.97 0.00 0.00 55 A 8.46 3.95 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 56 N 8.79 4.20 0.00 2.90 2.97 0.00 0.00 7.08 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 57 A 7.77 4.05 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.79 4.36 0.00 1.77 1.65 0.79 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 59 E 7.93 3.82 0.00 2.07 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 2.26 2.23 0.00 60 T 7.23 4.67 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 1.14 0.00 0.00 61 K 8.00 4.61 0.00 1.75 1.56 0.00 1.66 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.36 1.33 7.81 62 P 0.00 4.36 0.00 2.31 2.38 0.00 3.56 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 1.88 1.95 0.00 63 E 7.94 4.18 0.00 1.88 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 1.68 2.12 0.00 64 V 7.54 3.93 1.99 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 0.83 0.00 0.00 0.92 0.00 0.00 65 I 7.16 2.14 0.59 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -1.42 0.00 0.00 66 W 7.93 5.28 0.00 3.60 2.99 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 67 P 0.00 4.59 0.00 2.31 2.40 0.00 3.83 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 2.19 2.10 0.00 68 S 7.66 4.41 0.00 4.04 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 69 R 7.61 4.23 0.00 1.95 1.57 0.00 3.20 0.00 0.00 3.18 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.70 0.00 70 Y 7.46 4.65 0.00 3.03 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 71 Q 8.51 4.51 0.00 2.07 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 7.13 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 72 A 8.09 4.49 1.32 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 0.00 0.00 0.00 73 G 8.03 4.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 E 9.09 4.17 0.00 2.07 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 2.24 2.28 0.00