NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5812 8.1476 118.3262 55.2983 33.3573 173.6863 2 Q 4.9959 8.3068 117.8339 52.7832 31.5809 172.6985 3 I 4.7714 9.0512 115.2783 59.2349 42.3091 174.8798 4 F 5.3000 8.9702 120.2711 55.6062 42.7570 174.7298 5 V 4.8073 9.1414 121.4015 61.1557 34.4328 174.2414 6 K 5.2086 9.6066 128.2547 54.9407 34.7436 175.8301 7 T 4.9758 8.4297 114.4679 60.0113 71.2655 175.6824 8 L 4.1783 8.5450 121.5590 57.2133 41.8869 178.3477 9 T 4.0481 7.8142 107.0758 62.1975 68.9426 175.2240 10 G 3.8703 8.1060 110.2690 45.3841 0.0000 172.8529 11 K 4.5115 7.9268 121.0958 55.0675 34.0948 175.2815 12 T 5.0871 8.5025 123.3811 61.8928 70.5620 173.3672 13 I 4.5875 8.9564 127.1758 59.4593 40.9396 174.0506 14 T 4.9550 8.4430 121.5493 60.5586 69.8782 173.3012 15 L 4.7135 8.4622 125.1394 53.0955 46.6331 174.7097 16 E 4.7813 8.6964 123.7460 54.9867 30.6436 175.1453 17 V 4.7349 9.1388 119.8271 59.9590 36.5399 174.3258 18 E 4.7096 9.0003 120.2108 53.9522 32.3375 176.0420 19 P 4.2871 0.0000 0.0000 65.8200 31.5375 178.3236 20 S 4.3882 7.9069 109.8399 59.2089 63.6011 174.1691 21 D 4.4524 8.3239 123.5279 54.7300 41.3218 175.8598 22 T 4.8336 8.1159 113.1078 60.7054 71.8322 176.0431 23 I 3.6867 8.2599 123.3396 64.5099 37.1133 178.4471 24 E 3.9429 7.9627 119.3084 59.7560 29.3768 179.0559 25 N 4.3027 8.0206 116.2375 56.5652 38.9461 176.9975 26 V 3.5451 7.8513 119.6952 66.0428 31.6852 178.1940 27 K 3.9537 8.3541 118.2066 59.2644 31.8352 179.1622 28 A 3.9812 7.9855 121.0790 55.2423 18.3439 179.8805 29 K 3.9528 8.2127 116.9781 59.4606 32.0561 179.7890 30 I 3.6934 7.8076 120.1941 64.3848 37.0518 177.8989 31 Q 4.1692 8.4335 122.0647 58.8294 28.6066 178.4896 32 D 4.5349 8.1420 117.5829 56.1891 40.8434 177.7028 33 K 4.4318 7.3974 117.0582 56.6796 33.6809 177.1889 34 E 4.5566 8.8777 117.3650 55.3215 30.7531 177.9389 35 G 4.0327 8.7170 106.9877 45.2425 0.0000 173.9700 36 I 3.7198 7.1646 120.5208 60.5775 37.5032 173.8684 37 P 4.2677 0.0000 0.0000 62.2071 32.0542 175.4224 38 P 4.4469 0.0000 0.0000 64.9822 31.3530 177.6674 39 D 4.6136 8.0350 114.5486 54.7737 39.8771 176.3462 40 Q 4.4895 8.1804 118.9025 56.2222 30.3754 175.2504 41 Q 4.7497 7.8183 119.1258 55.0527 31.1085 175.2224 42 R 4.4977 8.5294 120.8366 54.6453 34.1659 173.9765 43 L 5.1242 8.5704 124.0142 53.0953 44.4238 175.4200 44 I 4.9621 8.8598 124.4471 59.4434 40.3506 174.3075 45 F 5.0864 9.2656 129.0137 56.5848 42.2614 174.7657 46 A 3.4862 9.2195 130.4075 53.1386 15.7929 177.3527 47 G 3.8903 8.1864 107.2257 45.6543 0.0000 173.2182 48 K 4.4910 8.0296 122.0234 54.2560 34.0096 174.4251 49 Q 4.6844 8.5421 127.6562 55.6634 29.7556 174.9749 50 L 4.1790 8.6054 127.4920 54.3291 42.8817 176.2868 51 E 4.4277 9.3145 123.4472 55.3852 30.6369 177.3022 52 D 4.4254 9.1728 123.9837 57.6225 41.1319 179.2960 53 G 3.6164 8.0451 106.3031 47.7217 0.0000 173.6163 54 R 4.3946 7.8035 119.3374 55.3470 31.4012 174.6820 55 T 4.9500 8.5968 108.9334 59.8079 71.6531 175.3230 56 L 3.9080 8.7583 121.3199 57.9487 41.8051 180.3245 57 S 4.2242 8.2558 113.1165 60.9601 63.2020 176.1854 58 D 4.2432 7.6512 120.9679 56.9886 40.4895 176.6601 59 Y 4.4580 7.3218 113.7071 57.0491 38.2848 174.7654 60 N 4.0890 7.7936 117.3635 54.4275 37.9237 174.4896 61 I 3.6395 7.6998 118.2767 60.3981 36.5911 176.2904 62 Q 4.4057 8.2061 125.2871 53.9252 30.3868 175.5829 63 R 3.9422 8.1800 117.5205 58.2827 30.2577 177.1726 64 E 4.1064 9.0203 121.1315 56.3384 29.4944 174.6723 65 S 4.6150 7.7525 113.4165 59.8054 64.3750 173.0789 66 T 5.1770 8.6778 117.9939 62.0197 70.7248 173.6194 67 L 5.0270 9.3272 126.6103 53.4220 44.9284 175.0023 68 H 5.2812 8.9753 119.0249 54.0270 31.2867 172.9117 69 L 5.2173 9.0444 126.0225 53.5859 43.6532 175.9408 70 V 4.6276 8.4368 117.4050 59.9621 36.4093 174.4028 71 L 5.7470 8.7496 122.8985 52.8581 43.9132 175.4338 72 R 4.7079 8.1375 115.7204 54.5798 32.4953 175.6772 73 L 4.1171 8.7421 119.6816 57.4200 41.8247 177.5416 74 R 4.4638 7.3970 110.7350 55.2111 31.6082 173.8987 75 G 3.7591 8.6153 108.4022 45.7061 0.0000 174.2457 76 G 4.0442 8.7807 112.6877 45.8610 0.0000 173.0136 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 8.15 4.58 0.00 2.08 2.22 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.67 0.00 2 Q 8.31 5.00 0.00 2.03 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.71 0.00 0.00 0.00 0.00 0.00 2.22 2.10 0.00 3 I 9.05 4.77 1.90 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.61 0.79 0.00 0.00 4 F 8.97 5.30 0.00 2.98 2.98 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 5 V 9.14 4.81 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.91 0.00 0.00 6 K 9.61 5.21 0.00 1.75 1.70 0.00 1.61 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.41 7.81 7 T 8.43 4.98 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 8 L 8.54 4.18 0.00 1.67 1.78 0.93 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.81 4.05 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 10 G 8.11 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 0.00 0.00 0.00 11 K 7.93 4.51 0.00 1.90 1.68 0.00 1.61 0.00 0.00 1.66 0.00 0.00 2.88 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.38 1.41 7.81 12 T 8.50 5.09 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 1.28 0.00 0.00 13 I 8.96 4.59 1.89 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 1.12 1.05 1.00 0.00 0.00 14 T 8.44 4.96 4.32 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 1.21 0.00 0.00 15 L 8.46 4.71 0.00 1.45 1.39 0.87 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.70 4.78 0.00 1.89 1.80 0.00 0.00 0.00 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 2.34 0.00 17 V 9.14 4.73 2.15 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 0.68 0.00 0.00 0.85 0.00 0.00 18 E 9.00 4.71 0.00 2.08 1.78 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 2.19 2.22 0.00 19 P 0.00 4.29 0.00 2.16 2.10 0.00 3.57 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 20 S 7.91 4.39 0.00 3.97 3.97 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 0.00 0.00 0.00 21 D 8.32 4.45 0.00 2.81 2.61 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 22 T 8.12 4.83 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 1.21 0.00 0.00 23 I 8.26 3.69 2.14 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 1.83 1.13 0.90 0.00 0.00 24 E 7.96 3.94 0.00 1.97 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 2.35 2.54 0.00 25 N 8.02 4.30 0.00 2.82 2.98 0.00 0.00 6.94 7.02 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 26 V 7.85 3.55 2.22 0.00 0.00 0.00 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 0.92 0.00 0.00 27 K 8.35 3.95 0.00 1.99 1.84 0.00 1.72 0.00 0.00 1.83 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.45 1.61 7.81 28 A 7.99 3.98 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 29 K 8.21 3.95 0.00 1.97 1.85 0.00 1.64 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.63 7.81 30 I 7.81 3.69 2.03 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 1.39 0.70 0.91 0.00 0.00 31 Q 8.43 4.17 0.00 2.16 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.82 0.00 0.00 0.00 0.00 0.00 2.36 2.28 0.00 32 D 8.14 4.53 0.00 2.83 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 33 K 7.40 4.43 0.00 1.83 1.83 0.00 1.64 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.37 1.62 7.81 34 E 8.88 4.56 0.00 1.89 1.95 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 2.23 2.43 0.00 35 G 8.72 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 0.00 0.00 0.00 36 I 7.16 3.72 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 1.30 1.28 0.91 0.00 0.00 37 P 0.00 4.27 0.00 2.17 1.99 0.00 3.62 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.12 0.00 38 P 0.00 4.45 0.00 2.17 2.12 0.00 3.87 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.05 0.00 39 D 8.04 4.61 0.00 2.77 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 40 Q 8.18 4.49 0.00 2.13 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.93 0.00 0.00 0.00 0.00 0.00 2.47 2.32 0.00 41 Q 7.82 4.75 0.00 2.11 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.76 0.00 0.00 0.00 0.00 0.00 2.34 2.56 0.00 42 R 8.53 4.50 0.00 1.71 1.94 0.00 3.10 0.00 0.00 3.17 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.76 0.00 43 L 8.57 5.12 0.00 1.54 1.53 0.89 0.74 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 44 I 8.86 4.96 1.92 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 1.13 1.15 0.91 0.00 0.00 45 F 9.27 5.09 0.00 2.93 2.77 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 46 A 9.22 3.49 0.63 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 0.00 0.00 47 G 8.19 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 8.03 4.49 0.00 1.92 1.68 0.00 1.55 0.00 0.00 1.62 0.00 0.00 3.06 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.49 1.46 7.81 49 Q 8.54 4.68 0.00 2.11 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.74 6.69 0.00 0.00 0.00 0.00 0.00 2.33 2.39 0.00 50 L 8.61 4.18 0.00 1.41 1.25 0.69 -0.05 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 51 E 9.31 4.43 0.00 2.06 1.93 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 2.36 2.43 0.00 52 D 9.17 4.43 0.00 2.76 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 53 G 8.05 3.62 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 0.00 0.00 0.00 54 R 7.80 4.39 0.00 2.09 1.86 0.00 3.15 0.00 0.00 3.49 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.52 0.00 55 T 8.60 4.95 4.48 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 1.22 0.00 0.00 56 L 8.76 3.91 0.00 1.91 1.70 0.93 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.26 4.22 0.00 4.00 4.11 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 0.00 0.00 0.00 0.00 58 D 7.65 4.24 0.00 2.57 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 0.00 0.00 0.00 0.00 59 Y 7.32 4.46 0.00 2.98 2.98 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 60 N 7.79 4.09 0.00 2.91 2.97 0.00 0.00 7.16 7.97 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 61 I 7.70 3.64 1.64 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.29 0.50 0.00 0.00 62 Q 8.21 4.41 0.00 2.14 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.36 7.02 0.00 0.00 0.00 0.00 0.00 2.43 2.63 0.00 63 R 8.18 3.94 0.00 1.81 1.88 0.00 3.27 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 1.63 0.00 64 E 9.02 4.11 0.00 2.17 2.23 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 2.32 2.63 0.00 65 S 7.75 4.62 0.00 3.78 3.82 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 0.00 0.00 0.00 66 T 8.68 5.18 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 1.17 0.00 0.00 67 L 9.33 5.03 0.00 1.72 1.56 0.80 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.98 5.28 0.00 3.16 3.22 0.00 5.78 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.04 5.22 0.00 1.57 1.67 0.97 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.44 4.63 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 0.99 0.00 0.00 71 L 8.75 5.75 0.00 1.52 1.59 0.92 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.14 4.71 0.00 1.75 1.85 0.00 3.35 0.00 0.00 3.31 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.67 0.00 73 L 8.74 4.12 0.00 1.66 1.77 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 74 R 7.40 4.46 0.00 1.84 1.86 0.00 3.07 0.00 0.00 3.25 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.64 0.00 75 G 8.62 3.76 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 0.00 0.00 0.00 76 G 8.78 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00