NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 E 4.3119 8.2914 120.1674 56.3113 31.4518 174.2616 5 G 4.1428 8.2471 110.4329 44.2332 0.0000 169.2860 6 Y 5.2075 9.7180 121.1076 56.6318 40.7913 173.1115 7 Q 5.2356 8.7338 121.6579 54.4901 31.9084 174.3460 8 Y 5.3514 9.1611 119.7946 56.2565 42.9650 174.2472 9 R 5.1332 8.9952 120.1735 54.2647 33.9323 174.3110 10 A 4.4427 8.7305 128.0398 52.4839 18.8974 178.0458 11 L 4.0262 8.6844 122.0422 55.8815 42.9183 176.3597 12 Y 5.0484 7.5064 113.3991 55.8691 42.3552 174.9545 13 D 4.8972 8.9740 120.8942 54.5416 41.9800 175.3466 14 Y 4.7333 8.9194 124.5419 55.5889 41.6251 173.8752 15 K 4.5115 7.9642 128.1324 54.1332 33.3538 176.2675 16 K 3.8441 8.4386 126.6851 57.2744 32.3780 174.4650 17 E 4.4388 8.1593 116.8822 57.9734 32.8259 177.3404 18 R 4.1514 7.6385 116.3894 55.8345 31.2325 177.6853 19 E 3.9898 8.5999 120.0516 58.9991 29.8512 177.4563 20 E 4.3050 7.9869 116.3974 56.9669 30.1242 175.6044 21 D 5.5729 7.6739 119.0872 53.9855 42.0848 175.0859 22 I 4.8562 8.4027 111.9659 59.4374 41.0609 174.5851 23 D 4.8611 8.6890 122.8172 53.8626 41.7284 175.8804 24 L 4.7101 8.6232 123.2494 53.4276 44.3341 175.2227 25 H 5.3072 8.6327 119.1924 53.3029 32.3529 173.3590 26 L 3.9289 8.8610 123.5509 57.2848 42.1804 176.9096 27 G 4.0447 8.7847 114.2018 45.2681 0.0000 173.5889 28 D 4.4417 7.9751 119.3773 55.2191 42.2054 175.8587 29 I 4.9571 8.5158 122.9875 59.7192 39.5602 174.7730 30 L 5.3102 8.8867 125.6616 53.2406 45.9455 175.4636 31 T 5.2714 8.9667 118.6170 61.8549 71.7457 173.2836 32 V 4.8801 9.3419 125.7611 60.8988 34.6722 174.4017 33 N 4.7504 8.9210 126.5118 53.0139 39.8955 175.2584 34 K 4.1865 8.7484 126.6499 59.9636 32.0870 179.2505 35 G 3.7203 8.0046 104.4319 47.6988 0.0000 175.8049 36 S 4.2061 8.0141 116.6985 61.6657 63.2109 176.5339 37 L 4.4007 8.0284 121.0973 57.6455 41.5276 179.2826 38 V 3.6740 8.0027 118.0354 66.1092 31.2869 177.6599 39 A 4.2418 7.9910 115.3949 52.9402 18.0127 177.5025 40 L 4.3769 7.7244 116.9879 54.2738 42.9702 176.5312 41 G 3.5744 8.2708 106.8642 47.0565 0.0000 174.7756 42 F 5.0422 7.8901 115.0303 55.7766 38.4389 174.8931 43 S 4.5090 7.6325 116.9753 58.0969 65.0475 174.8432 44 D 4.6930 8.6858 117.9171 53.7730 37.7254 174.9478 45 G 4.1317 7.9741 106.5081 46.9231 0.0000 176.3370 46 Q 3.8982 8.0271 120.9966 58.0004 28.7643 177.5027 47 E 3.8478 7.9720 118.3094 59.1114 28.8044 178.3538 48 A 3.6696 7.1236 118.8817 51.7977 20.5676 177.5765 49 R 4.5444 7.8000 117.2140 52.9893 30.5207 174.2259 50 P 4.0650 0.0000 0.0000 65.2323 31.8316 179.4923 51 E 4.1217 8.0407 115.8146 58.7877 29.4347 177.5245 52 E 4.1515 8.0817 117.6360 57.5720 29.7537 177.2541 53 I 3.8779 7.9135 119.5462 60.6259 37.8513 175.5500 54 G 3.9325 7.7154 114.5287 43.4102 0.0000 171.9900 55 W 5.0487 7.7687 119.3016 53.8913 33.0495 174.7309 56 L 4.7206 8.5448 122.7280 52.7227 45.4443 174.9628 57 N 5.3455 8.3671 118.5329 52.4142 41.7313 173.4708 58 G 4.4104 8.9611 112.3580 46.2374 0.0000 169.8571 59 Y 5.2933 8.9321 121.6782 55.8556 41.1254 175.4061 60 N 4.4994 8.8355 126.5959 52.6884 38.4086 174.7355 61 E 3.7132 8.5010 126.9090 59.4958 29.6880 179.0983 62 T 4.1039 7.9790 115.5457 65.6681 68.9312 175.9022 63 T 4.1347 7.9395 109.1436 61.4822 69.7945 175.7241 64 G 3.9671 8.4496 110.0715 44.8423 0.0000 172.6487 65 E 4.8075 7.6926 118.4274 54.2752 32.1925 174.6774 66 R 5.1898 9.0313 119.2888 53.9386 33.5917 175.6178 67 G 4.0276 7.6942 108.6854 46.3804 0.0000 171.1328 68 D 5.8500 8.2194 119.1007 53.3376 42.9014 175.8964 69 F 5.1124 7.9502 113.4674 55.3071 41.3508 171.3718 70 P 3.7657 0.0000 0.0000 61.9227 31.6179 178.0454 71 G 3.4517 8.5592 113.8647 48.3017 0.0000 175.0120 72 T 4.2684 7.6571 107.7499 62.7899 69.2832 174.3481 73 Y 4.6766 8.0647 119.4579 58.2639 39.5269 175.1241 74 V 5.1018 7.4798 110.5831 59.3987 35.9071 174.6053 75 E 4.6795 8.8018 121.1105 54.8089 32.7431 173.7009 76 Y 4.6664 9.0929 129.3560 57.8314 39.1921 175.1395 77 I 4.0452 8.2836 118.7482 59.9962 38.8104 175.3172 78 G 3.4299 5.3800 109.7461 44.3656 0.0000 172.3760 79 R 5.0211 7.6569 119.1545 54.9049 32.7583 175.2476 80 K 3.9822 8.3662 116.6779 57.7793 32.8994 174.6831 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 4 E 8.29 4.31 0.00 1.86 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 2.23 2.29 0.00 5 G 8.25 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 Y 9.72 5.21 0.00 3.09 2.91 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 0.00 0.00 0.00 0.00 7 Q 8.73 5.24 0.00 1.83 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.64 0.00 0.00 0.00 0.00 0.00 2.30 2.28 0.00 8 Y 9.16 5.35 0.00 2.91 2.91 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 0.00 0.00 0.00 0.00 9 R 9.00 5.13 0.00 1.80 1.69 0.00 3.13 0.00 0.00 3.16 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.76 0.00 10 A 8.73 4.44 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 11 L 8.68 4.03 0.00 0.27 0.69 0.84 0.85 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 12 Y 7.51 5.05 0.00 2.96 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 D 8.97 4.90 0.00 2.66 2.67 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 0.00 0.00 0.00 0.00 14 Y 8.92 4.73 0.00 2.53 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.96 4.51 0.00 1.64 1.45 0.00 1.78 0.00 0.00 1.69 0.00 0.00 2.90 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.21 1.30 7.81 16 K 8.44 3.84 0.00 1.93 1.88 0.00 1.75 0.00 0.00 1.69 0.00 0.00 3.03 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.44 7.81 17 E 8.16 4.44 0.00 2.22 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 0.00 2.27 2.24 0.00 18 R 7.64 4.15 0.00 1.97 1.78 0.00 2.85 0.00 0.00 3.11 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.50 0.00 19 E 8.60 3.99 0.00 1.91 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 2.29 2.33 0.00 20 E 7.99 4.30 0.00 2.07 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 0.00 2.34 2.39 0.00 21 D 7.67 5.57 0.00 2.81 2.97 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 22 I 8.40 4.86 1.93 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.82 1.01 0.00 0.00 23 D 8.69 4.86 0.00 2.54 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 24 L 8.62 4.71 0.00 1.69 1.54 0.90 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 25 H 8.63 5.31 0.00 3.21 3.18 0.00 5.84 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 L 8.86 3.93 0.00 1.59 1.65 0.93 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 27 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 28 D 7.98 4.44 0.00 2.76 2.69 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 0.00 0.00 0.00 0.00 29 I 8.52 4.96 1.83 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.10 0.90 0.00 0.00 30 L 8.89 5.31 0.00 1.60 1.53 0.61 -0.27 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 31 T 8.97 5.27 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 32 V 9.34 4.88 2.64 0.00 0.00 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 1.28 0.00 0.00 33 N 8.92 4.75 0.00 2.85 2.74 0.00 0.00 6.82 6.37 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 34 K 8.75 4.19 0.00 1.76 1.78 0.00 1.67 0.00 0.00 1.67 0.00 0.00 3.03 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.54 1.70 7.81 35 G 8.00 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 36 S 8.01 4.21 0.00 4.10 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 37 L 8.03 4.40 0.00 2.05 1.90 1.13 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 38 V 8.00 3.67 2.27 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 1.03 0.00 0.00 1.11 0.00 0.00 39 A 7.99 4.24 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 40 L 7.72 4.38 0.00 1.85 1.38 1.10 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 41 G 8.27 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 0.00 0.00 0.00 42 F 7.89 5.04 0.00 3.27 2.86 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 0.00 0.00 0.00 43 S 7.63 4.51 0.00 4.00 3.93 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 44 D 8.69 4.69 0.00 3.04 3.03 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 45 G 7.97 4.13 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 0.00 0.00 0.00 46 Q 8.03 3.90 0.00 1.77 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.75 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 47 E 7.97 3.85 0.00 1.29 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.47 0.00 48 A 7.12 3.67 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 R 7.80 4.54 0.00 1.69 1.75 0.00 3.10 0.00 0.00 3.18 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.47 0.00 50 P 0.00 4.06 0.00 2.27 2.11 0.00 3.81 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.14 0.00 51 E 8.04 4.12 0.00 2.03 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 0.00 2.22 2.24 0.00 52 E 8.08 4.15 0.00 1.94 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 2.34 2.35 0.00 53 I 7.91 3.88 1.72 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.09 0.81 0.00 0.00 54 G 7.72 3.93 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 0.00 0.00 0.00 55 W 7.77 5.05 0.00 3.05 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 56 L 8.54 4.72 0.00 0.27 0.85 0.38 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 57 N 8.37 5.35 0.00 2.84 2.70 0.00 0.00 6.77 7.98 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 58 G 8.96 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.93 5.29 0.00 3.07 2.91 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 0.00 0.00 0.00 0.00 60 N 8.84 4.50 0.00 2.63 2.50 0.00 0.00 6.77 7.93 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 61 E 8.50 3.71 0.00 1.94 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 0.00 2.34 2.48 0.00 62 T 7.98 4.10 4.28 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 1.19 0.00 0.00 63 T 7.94 4.13 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 1.26 0.00 0.00 64 G 8.45 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 65 E 7.69 4.81 0.00 2.04 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 0.00 2.35 2.29 0.00 66 R 9.03 5.19 0.00 1.96 1.89 0.00 3.45 0.00 0.00 3.32 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.94 0.00 67 G 7.69 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 68 D 8.22 5.85 0.00 2.83 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 69 F 7.95 5.11 0.00 2.95 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 70 P 0.00 3.77 0.00 1.79 1.07 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.44 0.00 71 G 8.56 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 T 7.66 4.27 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 1.11 0.00 0.00 73 Y 8.06 4.68 0.00 3.11 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 74 V 7.48 5.10 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 0.69 0.00 0.00 0.92 0.00 0.00 75 E 8.80 4.68 0.00 1.99 1.92 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 2.22 2.27 0.00 76 Y 9.09 4.67 0.00 3.03 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 77 I 8.28 4.05 1.71 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 1.05 0.62 0.91 0.00 0.00 78 G 5.38 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 R 7.66 5.02 0.00 2.01 2.08 0.00 3.24 0.00 0.00 3.33 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.62 0.00 80 K 8.37 3.98 0.00 1.83 1.72 0.00 1.64 0.00 0.00 1.74 0.00 0.00 2.85 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.23 7.81