NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 S 4.4608 8.3344 115.4142 57.6398 64.9375 174.0605 7 L 4.3483 7.5883 122.2848 55.1395 43.3602 176.3531 8 Q 3.9140 8.6709 120.7290 59.1936 29.6038 176.9034 9 D 4.3699 8.0223 119.2746 57.1349 41.1424 176.6518 10 P 4.3328 0.0000 0.0000 65.7609 31.1518 178.4373 11 F 4.0490 7.9906 119.0114 61.3846 39.2439 177.2290 12 L 3.8910 7.8454 118.2390 57.3352 41.3459 179.1674 13 N 4.5649 8.7129 116.9697 56.3315 38.5883 177.2958 14 A 4.0645 7.8940 121.9564 55.1203 18.4743 179.7063 15 L 3.8938 7.5131 117.4667 57.3228 41.3473 179.7658 16 R 4.0656 7.3633 118.4100 59.6276 30.4124 178.1719 17 R 4.0336 8.4210 118.2401 59.4751 29.9274 178.3294 18 E 4.2079 8.0841 115.8369 56.3578 29.6296 177.0479 19 R 3.8164 7.5414 116.9721 56.8334 28.5255 176.6245 20 V 3.9164 7.3441 115.9648 60.8264 32.6318 174.3133 21 P 4.6157 0.0000 0.0000 62.7182 32.3863 175.6162 22 V 4.9308 8.7258 117.3212 59.6779 35.4564 174.6792 23 S 4.8242 8.9110 120.0939 57.3238 64.9182 173.2523 24 I 4.8413 8.7075 126.2877 59.8707 39.0534 174.2219 25 Y 4.8532 8.7252 126.2504 57.1012 39.4396 176.0658 26 L 4.9485 8.9218 124.8072 53.6633 43.4645 178.4617 27 V 3.7554 8.6954 114.0184 63.9449 31.4842 177.4330 28 N 4.5443 8.1298 115.2629 53.1034 37.7147 175.8800 29 G 4.0681 8.1579 108.2078 45.2232 0.0000 174.2938 30 I 3.7257 8.0879 121.4907 61.5367 37.6107 174.4577 31 K 4.5601 8.4880 125.7628 54.7560 33.5488 175.0918 32 L 4.7547 8.7036 127.7453 53.2178 44.1026 175.5546 33 Q 5.2146 9.1284 120.4276 52.5433 32.3048 176.8511 34 G 3.8494 7.3358 107.1272 46.0081 0.0000 170.7109 35 Q 4.8004 8.2058 118.9966 53.7148 33.0704 175.2035 36 I 4.0443 8.4263 123.2712 62.1458 36.9540 175.7414 37 E 4.2102 9.2754 129.7132 58.8550 29.9357 176.3875 38 S 4.7795 7.5322 111.5821 58.5399 66.2765 171.9037 39 F 5.2151 7.8467 112.4007 56.7949 39.1216 172.8876 40 D 4.6299 8.7604 120.8938 52.4453 41.0683 175.9373 41 Q 4.0055 8.8631 117.6022 58.7059 29.3425 177.9212 42 F 5.0871 7.9824 112.2736 57.1982 41.5067 175.0999 43 V 4.9733 8.5433 112.9413 59.4031 36.0650 174.6087 44 I 4.7769 8.7098 123.3392 59.4517 40.2272 174.6118 45 L 4.6913 8.9325 129.7892 54.3642 43.4271 175.1673 46 L 4.9070 8.8520 130.3975 53.2877 43.6670 174.9623 47 K 4.6891 8.9411 129.5496 56.2926 33.6404 173.3618 48 N 5.0260 8.9967 127.1767 53.9559 43.0478 175.2872 49 T 3.9810 6.7419 108.4785 64.1645 67.9642 173.1857 50 V 4.4295 7.4009 112.3435 59.2602 35.2761 174.5238 51 S 5.0783 8.4683 117.4808 57.9307 62.7644 173.9333 52 Q 4.5840 8.5426 123.4547 54.7549 31.1816 174.3553 53 M 4.6264 8.4625 121.1929 54.5610 33.5377 175.0641 54 V 4.3452 8.6031 127.2026 61.0937 33.9860 174.5368 55 Y 4.3325 8.5626 126.3271 57.5159 38.6276 177.0039 56 K 4.0553 9.2365 125.5031 59.6984 32.3762 178.9245 57 H 4.3228 8.3264 112.7268 57.6356 28.6106 175.6668 58 A 4.5172 8.0060 122.2870 52.2374 19.5034 176.3650 59 I 4.6226 7.4689 117.6259 60.4654 38.2624 175.9126 60 S 4.5609 8.9969 123.1491 61.0094 63.0544 174.5328 61 T 4.7173 7.8339 108.6097 59.8714 72.5960 172.3554 62 V 4.6020 8.4980 123.1933 61.5528 33.2624 174.9814 63 V 4.3958 8.9950 130.2063 60.5343 32.8106 173.3511 64 P 4.6237 0.0000 0.0000 62.9083 31.2047 177.0737 65 S 4.4505 8.8725 119.7373 60.3565 63.5909 174.8771 66 R 4.6796 7.7315 114.8584 52.9115 31.8904 173.5907 67 P 4.4165 0.0000 0.0000 63.2900 31.2989 176.1938 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 6 S 8.33 4.46 0.00 4.01 4.06 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 0.00 0.00 0.00 0.00 7 L 7.59 4.35 0.00 1.82 1.63 0.92 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 8.67 3.91 0.00 2.12 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.68 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 9 D 8.02 4.37 0.00 2.81 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 10 P 0.00 4.33 0.00 2.22 2.16 0.00 3.53 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 2.33 2.20 0.00 11 F 7.99 4.05 0.00 3.16 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 12 L 7.85 3.89 0.00 0.85 0.76 0.22 0.54 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 13 N 8.71 4.56 0.00 2.93 2.94 0.00 0.00 6.81 7.25 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 14 A 7.89 4.06 1.30 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 0.00 0.00 15 L 7.51 3.89 0.00 1.67 1.61 0.57 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.36 4.07 0.00 2.01 2.21 0.00 3.34 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 2.01 0.00 17 R 8.42 4.03 0.00 1.83 1.92 0.00 3.18 0.00 0.00 3.17 7.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.78 0.00 18 E 8.08 4.21 0.00 2.06 1.96 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 2.32 2.32 0.00 19 R 7.54 3.82 0.00 1.89 1.97 0.00 3.15 0.00 0.00 3.27 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.86 0.00 20 V 7.34 3.92 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 0.55 0.00 0.00 0.87 0.00 0.00 21 P 0.00 4.62 0.00 2.08 2.00 0.00 3.52 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 2.10 2.10 0.00 22 V 8.73 4.93 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 0.97 0.00 0.00 0.92 0.00 0.00 23 S 8.91 4.82 0.00 3.76 3.28 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 24 I 8.71 4.84 1.82 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 1.25 0.63 0.92 0.00 0.00 25 Y 8.73 4.85 0.00 2.93 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 26 L 8.92 4.95 0.00 1.85 1.74 0.95 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.70 3.76 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 0.73 0.00 0.00 1.01 0.00 0.00 28 N 8.13 4.54 0.00 2.83 2.95 0.00 0.00 6.33 7.00 0.00 0.00 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 G 8.16 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.09 3.73 1.96 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.98 0.91 0.00 0.00 31 K 8.49 4.56 0.00 1.64 1.55 0.00 1.53 0.00 0.00 1.39 0.00 0.00 2.86 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.47 0.23 7.81 32 L 8.70 4.75 0.00 1.60 1.49 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 9.13 5.21 0.00 1.84 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 7.13 0.00 0.00 0.00 0.00 0.00 2.13 2.09 0.00 34 G 7.34 3.85 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 0.00 0.00 0.00 35 Q 8.21 4.80 0.00 1.91 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.88 6.92 0.00 0.00 0.00 0.00 0.00 2.40 2.29 0.00 36 I 8.43 4.04 1.90 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 1.22 0.70 1.09 0.00 0.00 37 E 9.28 4.21 0.00 1.98 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 2.31 2.25 0.00 38 S 7.53 4.78 0.00 3.74 3.88 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 39 F 7.85 5.22 0.00 3.21 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 40 D 8.76 4.63 0.00 2.81 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 41 Q 8.86 4.01 0.00 1.80 1.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.90 0.00 0.00 0.00 0.00 0.00 1.31 2.02 0.00 42 F 7.98 5.09 0.00 3.25 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 43 V 8.54 4.97 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 0.27 0.00 0.00 0.93 0.00 0.00 44 I 8.71 4.78 1.88 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 1.15 0.78 0.94 0.00 0.00 45 L 8.93 4.69 0.00 1.77 1.56 0.90 0.59 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 46 L 8.85 4.91 0.00 1.78 1.52 0.95 0.35 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 47 K 8.94 4.69 0.00 2.03 1.65 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.46 7.81 48 N 9.00 5.03 0.00 2.67 2.01 0.00 0.00 7.17 6.98 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 49 T 6.74 3.98 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 1.21 0.00 0.00 50 V 7.40 4.43 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 0.85 0.00 0.00 0.93 0.00 0.00 51 S 8.47 5.08 0.00 3.74 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 52 Q 8.54 4.58 0.00 2.15 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.86 0.00 0.00 0.00 0.00 0.00 2.41 2.28 0.00 53 M 8.46 4.63 0.00 1.95 1.94 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.13 0.00 54 V 8.60 4.35 2.13 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 0.88 0.00 0.00 0.92 0.00 0.00 55 Y 8.56 4.33 0.00 2.95 2.44 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.24 4.06 0.00 2.00 1.94 0.00 1.84 0.00 0.00 1.73 0.00 0.00 2.94 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.49 1.52 7.81 57 H 8.33 4.32 0.00 3.27 3.54 0.00 5.53 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 A 8.01 4.52 1.45 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 59 I 7.47 4.62 2.03 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.83 1.01 0.00 0.00 60 S 9.00 4.56 0.00 3.78 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 61 T 7.83 4.72 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 1.18 0.00 0.00 62 V 8.50 4.60 2.26 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 0.92 0.00 0.00 0.97 0.00 0.00 63 V 9.00 4.40 2.29 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 1.11 0.00 0.00 1.22 0.00 0.00 64 P 0.00 4.62 0.00 2.05 1.97 0.00 3.92 0.00 0.00 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.01 0.00 65 S 8.87 4.45 0.00 3.90 4.05 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 66 R 7.73 4.68 0.00 1.89 1.90 0.00 3.04 0.00 0.00 3.21 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.58 0.00 67 P 0.00 4.42 0.00 2.06 2.05 0.00 3.71 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00