NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 21 K 4.3166 8.3101 121.8204 55.7747 33.6706 175.3622 22 A 3.8854 8.4651 128.5649 51.2108 19.1333 173.2445 23 V 2.0000 8.2945 122.1839 65.5605 32.3935 175.9355 24 Y 3.9280 7.7857 118.8575 59.6356 38.6999 176.1823 25 L 4.5179 7.6851 117.7296 54.9968 42.6708 177.0706 26 W 4.6190 8.2375 120.9618 57.0333 29.6161 176.2309 27 T 4.7688 8.9776 114.4308 60.4106 70.9968 176.2550 28 V 4.0040 8.2368 122.2010 64.6551 30.9760 178.4218 29 S 4.1427 8.1191 115.1846 61.3569 62.6424 176.2200 30 D 4.1480 8.0463 121.4348 57.3590 40.4975 179.1098 31 V 3.8496 8.0626 118.6451 66.0797 31.5873 177.9751 32 L 4.1058 8.4555 119.2071 57.6654 41.5089 179.4244 33 K 3.9206 8.2797 119.5911 59.2828 32.1736 178.6006 34 W 4.0871 8.3774 128.7817 60.5938 30.5466 177.2770 35 Y 3.4913 8.7802 119.8822 60.6680 38.0496 178.0993 36 R 3.9340 7.9441 117.7423 59.3436 30.2203 178.7646 37 R 3.8277 7.5897 117.3560 58.9647 30.1838 177.3637 38 H 4.4788 7.4105 113.2338 55.3688 30.3335 174.6865 39 C 4.7738 7.6382 119.8172 58.8072 28.6878 176.4069 40 G 3.4938 8.0833 109.8949 48.3038 0.0000 174.6938 41 E 4.2468 7.9186 117.1716 56.5553 29.7385 175.6796 42 Y 4.8986 7.8741 117.6568 58.0039 39.4344 177.4198 43 T 4.3294 8.3187 116.1368 64.4391 68.1346 176.0301 44 Q 3.7863 8.0552 119.0689 59.5544 28.4811 177.9861 45 Y 4.6363 7.9010 114.4198 57.9371 38.6578 176.8242 46 E 3.4473 8.3000 121.9025 59.5496 29.5694 178.7651 47 Q 4.1299 8.1268 117.1611 58.6947 28.7587 178.5914 48 L 4.1136 8.2126 120.5591 57.6725 41.6579 179.3132 49 F 3.9012 8.4217 117.1744 60.3682 38.8748 177.4578 50 A 4.0694 8.0285 120.1624 55.3792 18.0299 179.7606 51 Q 3.9957 8.1096 115.4072 58.9354 28.7753 177.7099 52 H 4.5391 8.0901 114.7553 54.3683 29.6160 174.6485 53 D 4.2528 7.9727 118.9676 55.2976 39.7095 175.5437 54 I 4.0379 7.8674 120.9009 60.7622 36.5970 176.7655 55 T 4.4459 8.1468 117.3579 60.2912 71.4561 175.3605 56 G 3.6111 8.6845 107.4977 48.1084 0.0000 175.8016 57 R 3.4897 7.7493 118.5638 58.9871 30.4601 178.5508 58 A 4.0638 7.7432 119.8220 54.8095 18.2473 179.3885 59 L 3.9368 8.1650 119.3529 58.4553 41.9981 179.3566 60 L 3.9487 7.5888 117.1373 56.9449 41.5731 178.6517 61 R 4.3979 7.3787 115.5809 55.0238 30.9593 176.7426 62 I 3.8516 7.1030 113.4484 61.1096 38.2645 175.8516 63 T 4.8524 8.9628 113.5446 59.3198 72.7649 174.7234 64 D 3.9806 7.6997 119.1975 57.7808 40.8783 178.4635 65 S 4.0711 7.8031 114.8037 61.3738 62.7617 176.4639 66 S 4.0644 8.2893 118.3392 61.8394 62.6828 176.8815 67 L 3.8676 7.9013 121.2780 57.5995 41.3125 179.3466 68 Q 4.1405 7.9056 120.7562 58.8696 28.8241 178.6767 69 R 3.9137 7.9584 117.7980 59.5524 30.1339 178.6842 70 M 3.9178 8.0511 118.1358 57.0523 31.8505 177.0284 71 G 3.9980 7.2720 106.0656 45.3965 0.0000 174.8231 72 V 3.7314 7.9563 122.2167 61.7714 29.8191 176.1549 73 T 4.2090 8.0521 114.6247 61.6150 70.0172 175.4248 74 D 4.5984 7.9358 123.3939 53.5075 42.1357 176.0649 75 N 4.3354 8.7885 125.8534 56.1320 37.4214 177.4150 76 R 3.9283 8.1019 119.9248 59.0540 30.3178 178.3288 77 D 4.2778 8.7098 118.9410 57.3275 40.7954 178.7081 78 R 3.7970 7.9255 119.0073 59.5390 30.0045 177.7998 79 E 3.9290 8.3237 118.8022 59.5084 29.3976 178.8314 80 A 3.9449 7.7955 120.2032 55.1099 18.3768 179.7315 81 I 3.6258 7.5842 118.2800 64.2846 37.1939 178.1825 82 W 4.4651 8.9745 129.7770 60.8601 30.3898 177.9306 83 R 3.9046 8.3451 117.7652 59.6102 29.5695 178.9564 84 E 4.0592 8.0131 118.2452 59.2455 29.3446 179.3758 85 I 3.7680 8.1036 120.0900 64.4755 37.1099 178.5986 86 V 3.2157 7.6209 119.3116 65.7675 31.2406 178.1896 87 K 3.9129 8.0160 118.2809 59.4077 31.7792 179.1008 88 Q 3.9606 8.2141 119.8582 59.2330 28.9165 178.3363 89 R 3.7663 8.1109 119.4210 59.2286 29.9672 179.0474 90 L 3.9049 8.0571 118.7782 57.6121 41.7725 179.2912 91 K 3.8562 7.9475 119.5210 59.9592 31.8671 178.9125 92 T 3.7932 7.8535 114.8367 66.7043 68.4316 176.1908 93 D 4.4447 8.1441 119.9832 57.3458 40.9010 178.5006 94 I 3.8632 7.6983 119.5916 64.3421 37.2317 175.8174 95 M 4.2198 7.7942 122.1796 55.9850 32.3976 173.8101 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 21 K 8.31 4.32 0.00 1.86 2.07 0.00 1.86 0.00 0.00 1.79 0.00 0.00 3.08 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.62 1.59 7.81 22 A 8.47 3.89 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 23 V 8.29 2.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.26 0.00 0.00 24 Y 7.79 3.93 0.00 2.78 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 25 L 7.69 4.52 0.00 2.00 1.82 0.99 0.83 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 26 W 8.24 4.62 0.00 3.52 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 27 T 8.98 4.77 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 1.26 0.00 0.00 28 V 8.24 4.00 2.14 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 1.31 0.00 0.00 1.00 0.00 0.00 29 S 8.12 4.14 0.00 3.88 3.96 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 0.00 0.00 0.00 30 D 8.05 4.15 0.00 2.90 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 0.00 0.00 0.00 31 V 8.06 3.85 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 1.36 0.00 0.00 1.21 0.00 0.00 32 L 8.46 4.11 0.00 1.91 1.76 0.97 0.66 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 33 K 8.28 3.92 0.00 1.87 1.91 0.00 1.50 0.00 0.00 1.50 0.00 0.00 2.84 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.39 1.40 7.81 34 W 8.38 4.09 0.00 3.20 3.48 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 0.00 35 Y 8.78 3.49 0.00 3.22 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 36 R 7.94 3.93 0.00 2.08 1.95 0.00 3.24 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.72 0.00 37 R 7.59 3.83 0.00 1.79 1.82 0.00 3.14 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.47 0.00 38 H 7.41 4.48 0.00 1.93 3.01 0.00 5.65 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 C 7.64 4.77 0.00 1.34 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 0.00 0.00 0.00 40 G 8.08 3.49 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 0.00 41 E 7.92 4.25 0.00 1.40 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.12 0.00 42 Y 7.87 4.90 0.00 3.24 3.36 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 43 T 8.32 4.33 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 1.21 0.00 0.00 44 Q 8.06 3.79 0.00 1.47 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.75 0.00 0.00 0.00 0.00 0.00 2.19 2.28 0.00 45 Y 7.90 4.64 0.00 3.38 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 46 E 8.30 3.45 0.00 2.11 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 2.30 2.34 0.00 47 Q 8.13 4.13 0.00 2.22 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.69 0.00 0.00 0.00 0.00 0.00 2.47 2.54 0.00 48 L 8.21 4.11 0.00 1.92 1.67 1.13 1.00 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 49 F 8.42 3.90 0.00 3.12 3.16 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 50 A 8.03 4.07 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 51 Q 8.11 4.00 0.00 2.04 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 7.13 0.00 0.00 0.00 0.00 0.00 2.41 2.77 0.00 52 H 8.09 4.54 0.00 3.13 3.25 0.00 5.81 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 53 D 7.97 4.25 0.00 2.76 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 54 I 7.87 4.04 2.13 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 1.49 0.56 1.11 0.00 0.00 55 T 8.15 4.45 4.37 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 1.27 0.00 0.00 56 G 8.68 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 57 R 7.75 3.49 0.00 1.47 1.68 0.00 2.24 0.00 0.00 2.77 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 58 A 7.74 4.06 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.16 3.94 0.00 1.84 1.69 1.04 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 60 L 7.59 3.95 0.00 1.72 1.64 0.86 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 61 R 7.38 4.40 0.00 1.91 1.96 0.00 3.17 0.00 0.00 3.24 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.79 0.00 62 I 7.10 3.85 1.99 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.75 0.96 0.00 0.00 63 T 8.96 4.85 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 1.31 0.00 0.00 64 D 7.70 3.98 0.00 2.04 2.34 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.80 4.07 0.00 3.83 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 S 8.29 4.06 0.00 3.97 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 67 L 7.90 3.87 0.00 1.84 1.64 1.11 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 68 Q 7.91 4.14 0.00 2.18 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.79 0.00 0.00 0.00 0.00 0.00 2.31 2.21 0.00 69 R 7.96 3.91 0.00 1.96 1.93 0.00 3.20 0.00 0.00 3.20 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.64 0.00 70 M 8.05 3.92 0.00 1.64 2.06 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.03 0.00 71 G 7.27 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 72 V 7.96 3.73 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 0.35 0.00 0.00 0.48 0.00 0.00 73 T 8.05 4.21 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 74 D 7.94 4.60 0.00 2.91 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 75 N 8.79 4.34 0.00 2.92 3.04 0.00 0.00 6.24 7.66 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 76 R 8.10 3.93 0.00 2.11 2.08 0.00 3.17 0.00 0.00 3.38 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.75 0.00 77 D 8.71 4.28 0.00 2.99 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 78 R 7.93 3.80 0.00 1.98 1.94 0.00 3.24 0.00 0.00 3.24 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 79 E 8.32 3.93 0.00 2.04 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 0.00 2.39 2.54 0.00 80 A 7.80 3.94 1.01 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 0.00 0.00 0.00 0.00 0.00 81 I 7.58 3.63 2.09 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.42 1.31 0.00 0.00 82 W 8.97 4.47 0.00 3.37 3.30 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 83 R 8.35 3.90 0.00 2.23 1.99 0.00 3.20 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.77 0.00 84 E 8.01 4.06 0.00 2.08 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 2.45 2.44 0.00 85 I 8.10 3.77 1.84 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.20 0.75 0.00 0.00 86 V 7.62 3.22 1.89 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 0.96 0.00 0.00 -0.09 0.00 0.00 87 K 8.02 3.91 0.00 2.03 1.86 0.00 1.73 0.00 0.00 1.58 0.00 0.00 3.04 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.45 1.55 7.81 88 Q 8.21 3.96 0.00 2.33 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.77 0.00 0.00 0.00 0.00 0.00 1.70 2.04 0.00 89 R 8.11 3.77 0.00 1.90 1.85 0.00 2.90 0.00 0.00 3.03 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.63 0.00 90 L 8.06 3.90 0.00 1.84 1.68 0.89 1.04 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 91 K 7.95 3.86 0.00 1.85 1.97 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.44 1.51 7.81 92 T 7.85 3.79 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 1.09 0.00 0.00 93 D 8.14 4.44 0.00 2.73 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 94 I 7.70 3.86 1.98 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 0.57 0.90 0.00 0.00 95 M 7.79 4.22 0.00 1.96 1.85 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.62 0.00