NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 M 4.3293 8.2931 120.3503 56.4932 33.2770 174.7017 1 G 3.6607 8.7829 113.0574 44.0707 0.0000 171.6438 2 K 3.7990 9.2407 121.6598 56.8291 33.0238 174.3987 3 D 4.8369 8.5157 123.7218 54.4719 41.2532 174.6371 4 Y 4.4078 8.4247 116.4477 59.5497 40.8931 177.4948 5 Y 3.9880 8.2493 116.5843 61.8310 38.2153 179.1135 6 Q 4.1321 8.3034 119.2838 59.2967 29.0719 177.9378 7 T 3.9522 8.0510 115.7222 65.6341 68.5818 175.0338 8 L 4.5141 7.8350 119.8022 54.4847 42.7998 176.3318 9 G 3.9805 8.8096 106.0684 46.6328 0.0000 172.6808 10 L 4.8914 8.0146 117.6912 52.7395 46.2486 175.4970 11 A 4.8212 8.2167 120.4892 50.0955 22.0853 175.6254 12 R 3.8376 8.0290 118.7462 57.8968 29.8696 175.6859 13 G 3.3987 9.1150 116.4432 45.3349 0.0000 173.4657 14 A 4.2638 8.1139 124.3272 51.7793 18.8859 177.6194 15 S 4.5928 8.3999 117.1837 56.9565 64.9396 174.8085 16 D 4.2762 8.5353 119.4595 57.2307 40.4812 178.1734 17 E 4.2378 7.6728 117.2938 57.0740 30.4423 177.2051 18 E 4.2409 7.9486 118.5032 59.4170 30.1106 177.3879 19 I 3.6466 7.8744 120.0929 64.6443 37.2316 178.7011 20 K 3.5979 8.3804 119.3462 58.9621 31.4529 179.3513 21 R 3.8746 8.0041 118.5960 59.4736 29.9896 178.1502 22 A 4.0675 8.1059 120.2266 55.3918 18.3721 178.8199 23 Y 4.0981 8.3327 118.4300 60.9452 38.6436 178.4237 24 R 3.8160 8.3996 119.5001 59.4022 30.0847 178.6962 25 R 3.9715 7.7052 116.4874 59.5420 29.9131 179.1401 26 Q 4.0864 8.4444 116.5788 58.7107 28.9651 178.3521 27 A 4.3364 8.5127 122.1541 55.4279 18.3632 179.6825 28 L 4.1452 7.5311 115.1968 57.0567 41.6986 179.2217 29 R 3.8287 7.4732 118.1274 58.6779 30.0002 176.7478 30 Y 4.8039 7.7294 111.2736 58.0686 42.0815 174.3478 31 H 2.7013 8.1173 121.8095 55.7626 30.0799 174.1420 32 P 4.6144 0.0000 0.0000 63.3236 30.5156 175.9488 33 D 4.7472 7.6756 114.3510 54.1405 42.5396 175.0277 34 K 4.3744 8.5936 117.2758 57.9267 34.7281 176.5296 35 N 4.8907 7.7209 118.1198 50.8671 36.8931 173.5957 36 K 4.3241 8.0283 129.6834 56.9972 33.0890 177.2330 37 E 3.9415 8.1141 119.6666 55.2841 30.1717 173.7434 38 P 4.4203 0.0000 0.0000 65.8502 31.1963 176.4790 39 G 3.9317 8.9640 112.5347 45.1102 0.0000 174.1503 40 A 4.1173 8.1576 122.3268 54.9995 18.2373 179.3295 41 E 3.9286 8.1623 117.5172 59.5487 29.7024 178.6000 42 E 3.9205 8.1007 118.8453 58.7337 29.7315 178.4201 43 K 3.6084 7.4661 119.2667 59.3513 32.0973 178.4165 44 F 4.0849 8.5192 121.2428 61.2514 39.0491 176.9388 45 K 3.7902 8.1980 118.4141 59.4422 31.9075 178.1064 46 E 3.9632 8.2995 119.7343 59.0841 29.5770 178.5515 47 I 3.6558 8.0099 120.1471 64.5199 37.0422 178.2338 48 A 3.8688 7.7406 121.4530 54.7584 16.8782 179.3328 49 E 3.8804 7.7485 116.6657 59.4584 29.7296 178.9510 50 A 4.3221 7.7139 120.3834 55.1514 18.3262 178.7337 51 Y 4.1548 8.3511 117.8481 60.7482 39.0045 177.5755 52 D 4.5392 8.0767 119.1082 57.4104 41.3776 178.2923 53 V 3.5442 7.2373 115.7225 65.9052 31.3031 179.2515 54 L 4.0539 7.8814 115.8969 54.5957 41.3843 177.9454 55 S 3.9336 7.7699 112.8463 59.2483 67.1259 173.7279 56 D 4.5135 8.3067 122.8376 52.2398 40.9848 174.9843 57 P 4.2171 0.0000 0.0000 65.9344 29.7034 178.5225 58 R 3.9374 8.5475 118.0036 58.3708 29.7824 178.8781 59 K 4.0486 8.0144 119.2885 59.6456 32.3159 179.1941 60 R 4.0817 8.2967 118.5494 59.0300 29.8654 178.4942 61 E 3.9295 8.4488 119.6599 59.5672 29.5507 179.0631 62 I 3.6616 7.3178 118.7945 64.0054 37.2085 178.0192 63 F 3.9845 8.0169 121.5234 60.4653 38.9800 177.1216 64 D 4.2458 8.6095 117.9649 57.1363 41.2135 178.0170 65 R 3.9255 7.6287 115.2641 59.2348 29.4142 175.6757 66 Y 4.7229 7.5369 113.0671 57.6286 41.5412 176.1323 67 G 3.3338 7.7190 105.6729 43.0976 0.0000 174.8048 68 E 3.7058 8.4193 117.8039 59.5770 29.6527 178.8593 69 E 4.0703 7.9498 116.1141 58.0186 29.7051 177.6994 70 G 3.8437 7.7839 107.0569 45.8026 0.0000 173.3992 71 L 4.5178 7.5213 122.4941 53.0771 42.6569 176.7314 72 K 4.5162 8.4811 131.8039 56.2525 32.1426 177.2071 73 G 3.9759 8.5616 107.4435 45.6089 0.0000 175.5282 74 S 3.6421 9.6561 114.4043 58.2629 65.2122 175.4958 75 G 3.9452 8.5464 107.1416 46.5573 0.0000 173.0398 76 C 4.3810 9.0324 120.1295 59.8033 29.2538 173.4899 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 0 M 8.29 4.33 0.00 2.00 2.04 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.50 0.00 1 G 8.78 3.66 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 0.00 0.00 0.00 2 K 9.24 3.80 0.00 1.83 1.94 0.00 1.65 0.00 0.00 1.83 0.00 0.00 3.03 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.60 1.75 7.81 3 D 8.52 4.84 0.00 2.76 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 4 Y 8.42 4.41 0.00 2.54 2.62 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 5 Y 8.25 3.99 0.00 3.12 3.33 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 0.00 6 Q 8.30 4.13 0.00 2.24 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.93 0.00 0.00 0.00 0.00 0.00 2.48 2.51 0.00 7 T 8.05 3.95 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 1.14 0.00 0.00 8 L 7.83 4.51 0.00 1.66 1.62 1.05 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 9 G 8.81 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 10 L 8.01 4.89 0.00 1.66 1.72 0.81 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 11 A 8.22 4.82 1.25 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 0.00 0.00 12 R 8.03 3.84 0.00 1.60 1.91 0.00 3.17 0.00 0.00 2.84 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.55 0.00 13 G 9.11 3.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.11 4.26 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 0.00 0.00 0.00 0.00 0.00 15 S 8.40 4.59 0.00 4.01 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 16 D 8.54 4.28 0.00 2.74 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 17 E 7.67 4.24 0.00 1.89 1.94 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 2.28 2.22 0.00 18 E 7.95 4.24 0.00 2.07 1.99 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 2.33 2.39 0.00 19 I 7.87 3.65 1.92 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.57 0.58 0.00 0.00 20 K 8.38 3.60 0.00 1.70 1.74 0.00 1.64 0.00 0.00 1.43 0.00 0.00 2.67 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.81 1.12 7.81 21 R 8.00 3.87 0.00 2.15 2.01 0.00 3.24 0.00 0.00 3.52 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.79 0.00 22 A 8.11 4.07 1.37 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 0.00 0.00 0.00 23 Y 8.33 4.10 0.00 2.65 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 24 R 8.40 3.82 0.00 2.18 1.99 0.00 3.23 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 1.66 1.71 0.00 25 R 7.71 3.97 0.00 2.11 1.98 0.00 3.36 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.84 0.00 26 Q 8.44 4.09 0.00 2.35 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.54 7.03 0.00 0.00 0.00 0.00 0.00 2.53 2.62 0.00 27 A 8.51 4.34 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.53 4.15 0.00 1.83 1.73 0.95 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 29 R 7.47 3.83 0.00 1.73 1.58 0.00 3.14 0.00 0.00 3.05 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.91 0.00 30 Y 7.73 4.80 0.00 3.20 3.13 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 31 H 8.12 2.70 0.00 3.06 3.03 0.00 5.58 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.61 0.00 2.09 1.96 0.00 2.34 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.69 0.00 33 D 7.68 4.75 0.00 2.45 2.37 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 0.00 34 K 8.59 4.37 0.00 1.55 1.62 0.00 1.63 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.28 1.33 7.81 35 N 7.72 4.89 0.00 2.78 2.74 0.00 0.00 5.89 7.15 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 36 K 8.03 4.32 0.00 1.73 1.83 0.00 1.71 0.00 0.00 1.69 0.00 0.00 2.84 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.36 1.36 7.81 37 E 8.11 3.94 0.00 2.01 1.86 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 2.42 2.33 0.00 38 P 0.00 4.42 0.00 2.22 2.09 0.00 3.81 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 39 G 8.96 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 40 A 8.16 4.12 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.16 3.93 0.00 2.00 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 2.41 2.31 0.00 42 E 8.10 3.92 0.00 2.02 1.88 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 2.35 2.28 0.00 43 K 7.47 3.61 0.00 1.82 0.85 0.00 1.10 0.00 0.00 1.18 0.00 0.00 2.83 0.00 0.00 2.81 0.00 0.00 0.00 0.00 0.42 1.05 7.81 44 F 8.52 4.08 0.00 3.33 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 45 K 8.20 3.79 0.00 1.91 1.98 0.00 1.85 0.00 0.00 1.61 0.00 0.00 2.97 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.41 1.43 7.81 46 E 8.30 3.96 0.00 2.14 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.26 0.00 47 I 8.01 3.66 1.90 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.40 0.84 0.00 0.00 48 A 7.74 3.87 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 49 E 7.75 3.88 0.00 2.02 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 1.77 2.41 0.00 50 A 7.71 4.32 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 Y 8.35 4.15 0.00 2.86 3.08 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 0.00 0.00 0.00 52 D 8.08 4.54 0.00 2.86 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 53 V 7.24 3.54 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 0.36 0.00 0.00 0.68 0.00 0.00 54 L 7.88 4.05 0.00 1.53 1.39 -0.11 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 55 S 7.77 3.93 0.00 3.59 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 56 D 8.31 4.51 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 57 P 0.00 4.22 0.00 2.27 2.25 0.00 3.70 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.01 0.00 58 R 8.55 3.94 0.00 2.09 2.01 0.00 3.41 0.00 0.00 3.08 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.77 0.00 59 K 8.01 4.05 0.00 2.11 1.93 0.00 1.65 0.00 0.00 1.73 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.54 7.81 60 R 8.30 4.08 0.00 1.89 2.08 0.00 3.16 0.00 0.00 2.78 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.71 0.00 61 E 8.45 3.93 0.00 2.18 2.07 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 2.24 2.33 0.00 62 I 7.32 3.66 2.04 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 1.35 0.51 1.00 0.00 0.00 63 F 8.02 3.98 0.00 3.10 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.61 4.25 0.00 2.83 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 0.00 0.00 0.00 0.00 65 R 7.63 3.93 0.00 1.66 1.88 0.00 2.48 0.00 0.00 2.88 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.50 0.00 66 Y 7.54 4.72 0.00 2.96 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 67 G 7.72 3.33 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 0.00 0.00 0.00 0.00 68 E 8.42 3.71 0.00 2.03 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 2.71 2.81 0.00 69 E 7.95 4.07 0.00 1.82 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.23 0.00 70 G 7.78 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 L 7.52 4.52 0.00 1.75 1.46 0.99 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 72 K 8.48 4.52 0.00 1.78 1.80 0.00 1.87 0.00 0.00 1.75 0.00 0.00 3.04 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.44 1.40 7.81 73 G 8.56 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 74 S 9.66 3.64 0.00 4.14 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 75 G 8.55 3.95 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 0.00 0.00 0.00 0.00 0.00 0.00 76 C 9.03 4.38 0.00 2.92 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00