NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 A 4.3748 8.2493 123.5838 52.0100 20.1948 175.9535 4 V 4.3272 7.8006 119.7792 58.7508 34.3502 174.8888 5 A 3.9612 8.9751 124.8797 55.1487 19.1585 179.8956 6 G 4.0363 8.0006 102.3236 45.5094 0.0000 172.6595 7 C 5.4515 7.8139 115.7306 56.7167 31.9059 173.6419 8 T 4.3418 8.4688 117.5701 63.0541 68.9404 175.3185 9 A 4.4439 8.4408 126.3754 52.3281 19.7128 177.8010 10 T 4.2688 7.5767 107.7783 60.5592 67.8313 173.2243 11 T 4.6966 8.0190 119.0084 60.7532 68.1727 174.9277 12 D 5.0156 8.1697 134.3854 53.6415 41.9464 174.7353 13 P 4.3153 0.0000 0.0000 62.7801 32.3449 174.9491 14 G 4.4526 7.5602 103.5135 44.6404 0.0000 172.3183 15 W 4.6069 8.8886 125.8520 58.5673 31.9859 175.9931 16 E 4.3995 7.7806 113.0636 55.3566 30.1049 175.1577 17 V 4.2479 6.9753 116.2034 62.5752 34.3399 171.7236 18 D 5.5140 8.6418 126.0928 51.3671 41.2609 176.8456 19 A 3.8688 8.0536 120.9408 55.3307 18.2240 178.6463 20 F 4.5369 7.5879 111.9240 58.3362 39.2551 176.4478 21 G 4.0210 8.4056 109.4301 45.2789 0.0000 174.0233 22 G 4.4299 8.4008 109.8099 44.6597 0.0000 174.6775 23 V 4.5061 8.2052 113.5473 60.7953 33.5138 177.5213 24 S 4.2363 8.1397 115.5400 61.2805 63.1465 175.3832 25 S 4.4149 8.7435 114.9461 59.1488 62.7643 174.1591 26 L 4.3190 7.1560 119.7846 53.6053 42.2798 176.3681 27 C 4.1353 8.2743 117.6667 60.2565 28.3221 174.1600 28 Q 4.2894 8.2794 122.5294 53.2894 29.7817 173.4791 29 P 4.4873 0.0000 0.0000 61.4484 32.9809 176.9758 30 M 3.7669 8.4629 117.2277 59.1585 31.5356 177.8401 31 E 3.9545 8.0979 117.6095 59.1552 29.3347 178.9548 32 A 4.0632 8.0286 120.6302 54.0524 18.0544 177.5773 33 D 4.8703 7.8157 115.6234 54.1918 41.8374 177.9974 34 L 4.3048 7.7674 120.3772 58.3385 42.1072 178.4405 35 Y 4.8021 7.6462 115.7895 60.5023 37.7596 178.0346 36 G 3.7338 8.2292 105.6620 47.1419 0.0000 174.5051 37 C 4.4686 7.8099 119.7744 61.4954 31.8903 175.5771 38 S 4.1282 8.3889 114.9138 61.3016 61.4724 175.4435 39 D 4.5328 8.5590 122.3758 56.5535 40.3945 176.7728 40 P 4.8197 0.0000 0.0000 61.8369 32.1460 175.3517 41 C 4.1510 8.0223 113.6536 61.5194 25.0716 172.8669 42 W 4.1046 8.8584 124.4252 57.3894 30.4703 174.7787 *44 P 4.6093 0.0000 0.0000 62.3950 32.4324 177.6402 45 A 4.1007 7.9373 120.3861 54.0064 18.7932 177.5317 46 Q 4.2880 7.9524 112.3739 56.9577 30.7586 175.9049 47 V 3.6979 6.7984 117.6427 59.8508 32.6105 172.9316 48 P 4.0486 0.0000 0.0000 61.9323 31.4804 175.7817 49 D 4.6760 8.8271 123.5387 54.5726 39.7917 176.8051 50 M 4.2161 8.9907 122.1620 56.3435 33.1210 178.0338 51 M 4.0671 7.6844 119.3799 58.3548 32.5165 176.6415 52 S 4.4678 8.1283 110.8856 60.5636 65.6865 175.4937 53 T 3.6735 8.4602 115.3658 66.3109 68.9812 175.3510 54 Y 4.8318 8.1451 118.1678 56.4567 37.7013 176.8870 55 Q 4.5818 7.9627 118.6142 57.8726 29.7987 177.8936 56 D 4.9764 8.0244 116.5988 53.6391 41.6044 177.8016 57 W 4.4541 8.3677 131.6973 60.6577 30.6932 176.9516 58 N 4.4692 8.0115 113.7985 52.5113 37.3356 176.6537 59 A 3.8769 7.7842 124.1337 56.2976 18.3596 179.6192 60 Q 4.4136 7.8857 110.8375 55.7795 29.2090 176.2845 61 A 4.7289 7.7287 120.4051 50.9729 19.2010 177.9361 62 S 4.1180 8.2260 119.1787 61.2090 63.6858 174.8879 63 N 4.8477 7.8635 119.8328 51.3851 37.8494 174.7718 64 S 4.4315 8.6439 119.7283 60.7018 63.4845 176.2241 65 A 4.1966 8.3201 123.5114 54.1732 18.2858 177.6348 66 E 4.6844 8.1774 112.0294 56.6305 31.4732 176.4039 67 D 4.8376 8.4862 120.1980 53.3519 41.7245 178.3251 68 W 4.2929 8.1875 119.3063 59.4248 28.3357 178.3000 69 R 3.6260 6.6985 117.1632 58.8722 29.4395 177.1517 70 N 4.4205 7.6609 113.0372 54.0094 38.6752 174.9433 71 L 3.8438 7.5638 119.7833 53.9053 41.7517 177.1129 72 G 4.1205 8.4076 113.2821 44.1561 0.0000 172.5784 73 T 4.4190 8.2181 109.2514 61.1725 69.8310 175.1290 74 V 4.0440 7.9414 114.9967 61.7571 32.9523 176.4401 75 F 4.2161 8.0745 122.7715 57.2142 39.8829 174.4619 76 P 4.4677 0.0000 0.0000 61.9040 28.9211 175.7937 77 K 4.3322 7.7514 125.2655 56.7219 33.3478 176.1414 78 D 4.3974 8.5110 123.1112 55.6448 41.4100 177.0211 79 K 4.2282 8.6111 120.3010 57.0892 31.9045 175.9133 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 3 A 8.25 4.37 1.27 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 0.00 0.00 4 V 7.80 4.33 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 0.86 0.00 0.00 0.94 0.00 0.00 5 A 8.98 3.96 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.00 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 7 C 7.81 5.45 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 8 T 8.47 4.34 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 9 A 8.44 4.44 1.27 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 0.00 0.00 10 T 7.58 4.27 4.22 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 0.00 0.00 1.17 0.00 0.00 11 T 8.02 4.70 4.34 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 1.29 0.00 0.00 12 D 8.17 5.02 0.00 3.00 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 13 P 0.00 4.32 0.00 2.24 2.26 0.00 3.69 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.02 0.00 14 G 7.56 4.45 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 15 W 8.89 4.61 0.00 3.38 3.12 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.78 4.40 0.00 2.16 2.18 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 2.38 2.33 0.00 17 V 6.98 4.25 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 0.98 0.00 0.00 0.93 0.00 0.00 18 D 8.64 5.51 0.00 2.79 2.80 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 0.00 0.00 0.00 19 A 8.05 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 F 7.59 4.54 0.00 3.23 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.41 4.02 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 0.00 22 G 8.40 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 0.00 0.00 0.00 0.00 23 V 8.21 4.51 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 0.94 0.00 0.00 0.90 0.00 0.00 24 S 8.14 4.24 0.00 3.98 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 25 S 8.74 4.41 0.00 4.28 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 26 L 7.16 4.32 0.00 1.69 1.46 0.82 0.81 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 C 8.27 4.14 0.00 2.88 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 28 Q 8.28 4.29 0.00 1.94 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.05 0.00 0.00 0.00 0.00 0.00 2.38 2.21 0.00 29 P 0.00 4.49 0.00 2.27 2.06 0.00 3.67 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.85 0.00 30 M 8.46 3.77 0.00 1.84 1.78 0.00 0.00 0.00 0.00 0.00 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.98 0.00 31 E 8.10 3.95 0.00 1.98 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 2.46 2.40 0.00 32 A 8.03 4.06 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.82 4.87 0.00 2.78 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 34 L 7.77 4.30 0.00 1.84 1.24 0.92 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 35 Y 7.65 4.80 0.00 3.12 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 36 G 8.23 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 37 C 7.81 4.47 0.00 3.34 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 38 S 8.39 4.13 0.00 4.32 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 0.00 39 D 8.56 4.53 0.00 2.86 2.80 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 0.00 0.00 0.00 40 P 0.00 4.82 0.00 2.52 2.26 0.00 4.10 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.05 0.00 41 C 8.02 4.15 0.00 3.06 2.94 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 0.00 0.00 0.00 42 W 8.86 4.10 0.00 3.38 3.12 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.61 0.00 2.19 2.14 0.00 3.38 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.83 0.00 45 A 7.94 4.10 1.26 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 0.00 0.00 0.00 46 Q 7.95 4.29 0.00 1.70 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.68 0.00 0.00 0.00 0.00 0.00 2.74 2.38 0.00 47 V 6.80 3.70 1.52 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 0.64 0.00 0.00 -0.86 0.00 0.00 48 P 0.00 4.05 0.00 0.55 0.76 0.00 2.20 0.00 0.00 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 1.30 0.00 49 D 8.83 4.68 0.00 2.73 2.83 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 50 M 8.99 4.22 0.00 2.09 2.23 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.84 2.98 0.00 51 M 7.68 4.07 0.00 2.24 2.40 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.54 0.00 52 S 8.13 4.47 0.00 3.93 3.75 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.46 3.67 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 54 Y 8.15 4.83 0.00 2.96 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 55 Q 7.96 4.58 0.00 2.06 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.75 7.46 0.00 0.00 0.00 0.00 0.00 2.64 2.45 0.00 56 D 8.02 4.98 0.00 2.74 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 57 W 8.37 4.45 0.00 3.49 3.39 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 58 N 8.01 4.47 0.00 2.77 2.59 0.00 0.00 6.04 7.05 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 59 A 7.78 3.88 1.34 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 0.00 0.00 60 Q 7.89 4.41 0.00 1.97 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.42 0.00 0.00 0.00 0.00 0.00 2.27 2.25 0.00 61 A 7.73 4.73 1.19 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 0.00 0.00 62 S 8.23 4.12 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 63 N 7.86 4.85 0.00 2.74 2.74 0.00 0.00 6.97 7.63 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 64 S 8.64 4.43 0.00 3.85 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 65 A 8.32 4.20 1.41 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 66 E 8.18 4.68 0.00 2.05 2.11 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 2.49 2.27 0.00 67 D 8.49 4.84 0.00 2.75 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 68 W 8.19 4.29 0.00 3.59 3.50 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 69 R 6.70 3.63 0.00 1.27 1.65 0.00 2.71 0.00 0.00 2.85 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 70 N 7.66 4.42 0.00 2.81 2.76 0.00 0.00 7.04 7.86 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 71 L 7.56 3.84 0.00 1.75 1.39 0.76 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 72 G 8.41 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.22 4.42 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 1.30 0.00 0.00 74 V 7.94 4.04 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 0.01 0.00 0.00 0.47 0.00 0.00 75 F 8.07 4.22 0.00 2.98 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.47 0.00 1.98 1.89 0.00 2.60 0.00 0.00 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 1.57 0.00 77 K 7.75 4.33 0.00 1.86 1.83 0.00 1.92 0.00 0.00 1.79 0.00 0.00 3.02 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.66 1.52 7.81 78 D 8.51 4.40 0.00 2.75 2.63 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 79 K 8.61 4.23 0.00 1.94 1.85 0.00 1.81 0.00 0.00 1.75 0.00 0.00 3.03 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.35 1.38 7.81 * Residues marked with a * may have inaccurate shift predictions.