NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.0540 8.3044 120.3443 55.7122 33.5517 173.1831 2 I 2.6894 7.7879 121.2272 59.0306 38.7343 167.5130 3 V 3.0808 8.4091 126.5367 62.1936 33.1097 173.4793 4 P 4.2654 0.0000 0.0000 62.2896 32.3334 175.8911 5 V 3.6490 8.2766 124.6069 63.8866 32.2982 172.6010 6 R 4.3105 8.7148 130.4182 54.7861 30.2483 175.8083 7 C 3.9981 8.2034 121.6135 58.9105 32.8715 172.9158 8 F 4.4524 8.5255 124.2971 58.9762 37.7068 177.3225 9 S 4.0505 8.6188 119.6363 62.2196 64.3264 175.6568 10 C 4.3196 7.9919 117.1650 55.4304 42.1801 174.5296 11 G 3.7295 7.7112 106.6511 44.9469 0.0000 173.9221 12 K 3.9663 7.8481 120.3574 56.1077 32.7657 176.0891 13 V 3.9827 8.2324 117.7095 61.7584 31.7273 176.2394 14 V 4.2140 8.3617 118.3339 62.1148 33.9431 178.3522 15 G 3.9654 7.7328 109.0623 48.7418 0.0000 175.0467 16 D 4.5525 8.1336 117.0474 54.5281 39.5640 177.1803 17 K 4.5103 8.2919 119.6861 56.0362 32.5445 177.7112 18 W 4.2356 8.0877 130.7111 60.6294 30.7866 177.3859 19 E 3.9429 8.5022 118.0268 60.0243 28.9865 179.7142 20 S 4.1539 8.1062 114.0780 61.4682 62.6996 176.1430 21 Y 4.0396 7.8470 122.4051 60.6975 38.5194 177.6662 22 L 3.3711 7.3689 119.8509 58.0155 41.5856 179.5507 23 N 4.2639 8.0274 115.9826 56.1864 38.4523 177.4887 24 L 4.0098 7.9039 120.0790 56.8396 41.5286 179.3807 25 L 4.1603 7.2257 120.5219 56.7362 41.7954 178.7419 26 Q 3.9246 8.0095 117.5140 57.6340 29.0373 175.6626 27 E 4.4163 7.6029 117.6136 57.9538 31.6535 176.4743 28 D 4.3450 8.1077 115.8805 54.9653 41.7790 175.8544 29 E 4.4344 7.8564 116.5867 56.3694 26.6354 173.4274 30 L 4.5976 7.5986 119.2362 52.8890 44.5560 176.5195 31 D 4.6678 8.1995 119.4167 53.7717 42.2189 176.8064 32 E 4.2846 9.0819 124.3333 59.9800 28.2882 180.1270 33 G 3.7214 8.2584 104.2470 47.4702 0.0000 175.8539 34 T 4.1547 8.4598 118.1683 66.1028 68.8563 176.6646 35 A 4.0455 8.0756 122.1881 55.5923 17.9124 179.6221 36 L 3.9686 8.1407 117.1180 57.7337 41.6002 179.6913 37 S 4.1712 7.5384 113.5890 61.0193 62.1849 176.1057 38 R 3.9101 8.3271 121.4198 59.3485 29.8988 177.2840 39 L 4.0880 7.8045 115.2242 55.4849 41.4779 177.9511 40 G 3.8704 8.0562 107.3104 45.4146 0.0000 174.7495 41 L 4.2190 7.3342 119.6827 54.4295 39.9560 176.4066 42 K 4.2852 8.3019 122.7602 58.4002 34.1575 179.0719 43 R 4.0534 7.6510 116.3266 55.9786 31.0611 176.5264 44 Y 4.5462 7.8961 118.2952 58.3446 38.7444 176.9886 45 C 4.3855 7.5479 116.6430 61.0603 30.1373 176.0662 46 C 4.4092 8.0211 117.4652 59.0831 34.5494 175.8692 47 R 4.0383 7.9289 120.3343 59.2679 29.8079 179.2010 48 R 4.0574 7.7744 114.2795 58.8024 29.1704 178.1360 49 M 3.9440 7.3119 118.2211 58.8236 32.1991 177.8261 50 I 4.1184 7.4516 118.8545 63.9149 37.4664 177.9074 51 L 3.9975 7.7888 119.5267 58.2756 42.0335 177.9881 52 T 4.2725 7.8021 113.8775 65.4290 68.9773 175.0211 53 H 4.1063 7.8184 120.6855 56.3119 30.2178 174.5298 54 V 4.2081 7.7037 124.7354 60.9685 32.8456 175.8158 55 D 4.4875 8.2780 128.6032 53.8288 39.1395 175.4014 56 L 4.2782 8.3273 123.8893 57.5075 42.8524 179.7991 57 I 3.6168 7.9548 118.2513 64.2256 38.0000 176.9228 58 E 4.1144 8.3558 117.6945 59.6578 29.0703 179.1668 59 K 4.1121 8.9092 118.6193 59.0251 31.9494 179.4143 60 F 4.3217 8.2912 117.9317 60.3338 38.8596 177.5526 61 L 4.1105 8.4424 118.3996 57.8984 41.5017 179.1891 62 R 3.9401 7.3832 117.3213 58.4531 30.0573 176.4535 63 Y 4.2695 6.8740 115.3791 57.4957 38.0419 174.3472 64 N 4.5391 8.2327 120.0527 55.4747 39.8645 173.2435 65 P 4.4623 0.0000 0.0000 62.9988 31.5567 176.2349 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 4.05 0.00 1.94 2.07 0.00 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.53 0.00 2 I 7.79 2.69 1.75 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.82 0.80 0.00 0.00 3 V 8.41 3.08 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.60 0.00 0.00 4 P 0.00 4.27 0.00 1.75 1.51 0.00 3.43 0.00 0.00 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.98 0.00 5 V 8.28 3.65 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 0.73 0.00 0.00 0.87 0.00 0.00 6 R 8.71 4.31 0.00 1.89 1.83 0.00 3.29 0.00 0.00 3.77 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.50 0.00 7 C 8.20 4.00 0.00 2.87 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 8 F 8.53 4.45 0.00 3.08 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 9 S 8.62 4.05 0.00 3.99 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 10 C 7.99 4.32 0.00 3.05 3.20 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 0.00 11 G 7.71 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 K 7.85 3.97 0.00 1.77 1.65 0.00 1.69 0.00 0.00 1.79 0.00 0.00 2.94 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.48 1.45 7.81 13 V 8.23 3.98 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 0.74 0.00 0.00 0.92 0.00 0.00 14 V 8.36 4.21 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 0.74 0.00 0.00 0.85 0.00 0.00 15 G 7.73 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 0.00 0.00 0.00 16 D 8.13 4.55 0.00 2.81 2.82 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 17 K 8.29 4.51 0.00 2.01 1.88 0.00 1.66 0.00 0.00 1.58 0.00 0.00 3.01 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.38 1.42 7.81 18 W 8.09 4.24 0.00 3.34 3.11 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 19 E 8.50 3.94 0.00 2.07 2.03 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 2.57 2.45 0.00 20 S 8.11 4.15 0.00 3.89 3.92 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 21 Y 7.85 4.04 0.00 2.97 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 22 L 7.37 3.37 0.00 1.62 1.48 -0.33 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 23 N 8.03 4.26 0.00 2.82 2.80 0.00 0.00 7.08 6.02 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 24 L 7.90 4.01 0.00 1.87 1.68 0.94 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 25 L 7.23 4.16 0.00 1.45 1.47 -0.07 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 26 Q 8.01 3.92 0.00 1.91 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.72 0.00 0.00 0.00 0.00 0.00 2.31 2.30 0.00 27 E 7.60 4.42 0.00 1.80 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 2.17 2.35 0.00 28 D 8.11 4.34 0.00 2.82 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.86 4.43 0.00 2.07 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 2.18 2.23 0.00 30 L 7.60 4.60 0.00 1.76 1.56 0.91 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.20 4.67 0.00 2.68 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.08 4.28 0.00 2.19 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 2.50 2.48 0.00 33 G 8.26 3.72 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 0.00 0.00 0.00 34 T 8.46 4.15 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 35 A 8.08 4.05 1.49 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 0.00 0.00 36 L 8.14 3.97 0.00 1.74 1.70 0.89 0.27 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 37 S 7.54 4.17 0.00 4.29 3.92 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 38 R 8.33 3.91 0.00 1.77 2.11 0.00 3.32 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.61 0.00 39 L 7.80 4.09 0.00 1.70 1.71 1.05 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 40 G 8.06 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 41 L 7.33 4.22 0.00 1.74 1.65 0.87 0.79 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 42 K 8.30 4.29 0.00 1.86 1.93 0.00 1.58 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.33 1.40 7.81 43 R 7.65 4.05 0.00 1.85 2.00 0.00 2.90 0.00 0.00 3.31 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 44 Y 7.90 4.55 0.00 3.21 3.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 C 7.55 4.39 0.00 3.19 3.10 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 0.00 0.00 0.00 0.00 46 C 8.02 4.41 0.00 3.07 3.15 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 47 R 7.93 4.04 0.00 2.07 2.01 0.00 3.21 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.87 0.00 48 R 7.77 4.06 0.00 2.19 2.26 0.00 2.94 0.00 0.00 3.20 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 2.02 0.00 49 M 7.31 3.94 0.00 2.15 2.34 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.49 0.00 50 I 7.45 4.12 1.64 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.76 0.28 0.00 0.00 51 L 7.79 4.00 0.00 1.53 1.72 1.03 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 52 T 7.80 4.27 4.55 0.00 0.00 0.00 0.00 0.00 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 53 H 7.82 4.11 0.00 3.18 3.49 0.00 5.69 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.70 4.21 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 0.89 0.00 0.00 0.97 0.00 0.00 55 D 8.28 4.49 0.00 2.73 2.70 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 0.00 0.00 0.00 56 L 8.33 4.28 0.00 2.20 2.35 1.11 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 57 I 7.95 3.62 1.80 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.33 0.93 0.00 0.00 58 E 8.36 4.11 0.00 2.06 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 0.00 2.52 2.48 0.00 59 K 8.91 4.11 0.00 1.92 1.67 0.00 1.61 0.00 0.00 1.62 0.00 0.00 3.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.36 1.43 7.81 60 F 8.29 4.32 0.00 3.30 3.19 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.44 4.11 0.00 1.64 1.80 0.98 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 62 R 7.38 3.94 0.00 1.72 1.71 0.00 3.26 0.00 0.00 3.16 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.60 0.00 63 Y 6.87 4.27 0.00 2.99 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 64 N 8.23 4.54 0.00 2.72 2.78 0.00 0.00 7.04 7.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 P 0.00 4.46 0.00 2.24 2.04 0.00 3.93 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.98 0.00