NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9276 8.3549 109.7324 45.3859 0.0000 172.9439 2 R 4.5386 8.2033 118.8638 53.7125 33.3765 173.4833 3 Q 4.5240 8.8072 118.7714 53.5384 33.7540 174.7428 4 F 4.1368 8.3643 118.2788 59.4020 39.3140 176.3034 5 G 4.0230 9.5494 112.2551 45.8609 0.0000 173.3463 6 H 4.9786 7.6605 113.2219 55.0420 30.6741 174.6906 7 L 4.0417 7.7546 119.7055 56.6854 41.8737 176.6808 8 T 4.4583 7.0674 110.7027 60.8358 70.2301 172.8622 9 R 4.1311 8.3558 125.6980 55.8870 30.6634 175.9746 10 V 4.4425 8.1449 123.9229 61.2675 34.5143 174.2259 11 R 4.4654 8.1207 124.9794 55.9292 33.2344 174.8284 12 H 4.1293 8.9456 116.9200 56.4545 25.6519 174.8839 13 V 4.2096 7.6354 119.1909 61.0165 32.0389 175.0099 14 I 3.9319 8.0756 128.5160 60.8445 37.8714 175.8007 15 T 4.4206 7.9700 120.4060 61.8359 71.0481 172.8504 16 Y 4.6507 8.6978 124.1600 56.4522 39.2676 175.2651 17 S 4.9028 8.5819 120.3690 56.4324 66.1639 173.1394 18 L 4.8038 8.0046 123.1881 52.7524 44.8355 176.2699 19 S 4.3131 8.4155 118.5723 57.7863 63.2837 173.5715 20 P 4.2534 0.0000 0.0000 65.2312 31.3031 178.4399 21 F 4.4026 8.1262 115.3780 59.2675 39.1371 175.9498 22 E 4.3787 8.0947 119.1471 56.6310 29.9088 175.5957 23 Q 4.7123 7.3605 115.0254 53.8225 31.5230 174.6502 24 R 4.4235 8.1379 114.3481 54.4262 31.0423 176.5984 25 A 3.7858 8.5028 124.0262 54.3566 18.5332 177.5611 26 F 4.8087 7.5269 114.4820 54.2286 38.8377 172.9819 27 P 4.2832 0.0000 0.0000 65.5677 32.0880 177.6818 28 H 4.9546 7.6505 114.7934 52.9301 29.2364 173.2450 29 Y 3.8921 8.1644 124.2248 60.1410 39.4159 177.7015 30 F 4.6764 8.0067 117.1897 58.9763 39.9848 177.9800 31 S 4.2947 8.2674 112.2356 60.1344 63.2951 175.1393 32 K 4.4952 8.0032 122.4540 57.1956 33.6460 178.0510 33 G 3.4324 7.6939 106.7235 47.1985 0.0000 175.5124 34 I 3.6950 7.4146 123.0039 63.5880 37.2753 176.5161 35 P 4.2343 0.0000 0.0000 65.8449 31.0157 178.1156 36 N 4.2868 8.0895 115.3753 56.8533 38.9169 177.4679 37 V 3.6223 8.1235 114.2207 64.1520 31.5770 178.6975 38 L 3.9250 7.8764 118.6675 57.8428 41.6787 179.1321 39 R 3.9044 7.8224 118.4456 59.9059 29.6098 178.6697 40 R 3.9685 8.3284 117.8006 59.3675 29.9567 179.2687 41 T 3.7946 7.8441 115.5712 66.7547 68.3383 176.7203 42 R 3.8462 8.3401 119.2133 59.5731 30.0591 178.0158 43 A 4.1623 7.8891 119.5438 54.2204 18.5646 178.2218 44 C 4.7372 7.5078 110.9988 58.1814 31.2842 176.0682 45 I 3.6751 7.9752 115.9797 64.1227 37.0247 177.5197 46 L 4.3687 7.9009 117.4880 55.5526 41.6577 177.7130 47 R 4.5438 8.1525 117.0852 55.6794 32.5213 176.8833 48 V 4.1711 7.5585 116.3267 64.0792 33.2277 177.1799 49 A 4.1455 7.8929 119.8754 54.9585 18.4417 177.5637 50 P 4.2583 0.0000 0.0000 65.5093 31.3562 176.9758 51 P 4.2962 0.0000 0.0000 65.7089 31.3589 178.5864 52 F 4.6461 7.4495 116.2032 60.3443 38.7454 177.6217 53 V 3.7446 8.2009 117.7096 66.2166 31.2378 177.8126 54 A 4.0371 7.9847 119.9089 55.1551 18.1704 179.3550 55 F 4.1796 9.0254 119.3207 61.6359 39.5079 176.3568 56 Y 3.9337 8.7414 119.4988 61.0743 38.5588 178.5088 57 L 3.8543 8.2744 121.0685 57.0443 41.5999 179.7756 58 V 3.6042 7.5473 118.4320 65.9178 31.5749 177.3994 59 Y 3.8836 8.0953 119.8565 60.9104 38.6290 178.3518 60 T 3.4370 7.8245 110.9824 64.1508 68.8810 176.4339 61 W 4.1399 8.1850 131.3690 60.1236 30.9236 178.0575 62 G 3.6133 8.6134 106.1083 48.3185 0.0000 175.7415 63 T 3.8469 7.4177 117.6599 66.1843 68.2485 176.8519 64 Q 3.9539 7.6462 121.1073 59.0015 28.8124 177.7920 65 E 3.5789 7.8379 119.8287 58.3318 29.4913 178.3338 66 F 4.3614 7.4685 120.2205 61.1953 39.5614 176.6351 67 E 3.6223 7.7068 116.7347 58.8142 30.5449 177.7195 68 K 4.4179 7.1867 119.4668 54.5878 30.8202 175.8054 69 S 4.5514 7.2424 111.9581 59.5568 68.6508 174.8119 70 K 4.0542 7.3051 120.6981 58.5025 32.2127 177.5414 71 R 3.9946 7.6206 114.4451 55.9389 30.0295 176.6586 72 K 4.4952 8.1204 119.6550 55.9694 34.4684 174.8942 73 N 4.9372 8.5022 111.9799 53.9645 44.7415 172.6903 74 P 4.7608 0.0000 0.0000 60.5665 33.9845 174.9826 75 A 4.1401 8.3513 120.1056 52.7477 18.3494 177.4288 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 1 G 8.35 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 2 R 8.20 4.54 0.00 1.78 1.72 0.00 3.28 0.00 0.00 3.21 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.62 0.00 3 Q 8.81 4.52 0.00 2.11 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.95 7.06 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 4 F 8.36 4.14 0.00 3.07 2.96 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 5 G 9.55 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 6 H 7.66 4.98 0.00 3.24 3.23 0.00 5.68 0.00 0.00 0.00 0.00 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 L 7.75 4.04 0.00 1.63 1.64 0.65 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 8 T 7.07 4.46 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 1.22 0.00 0.00 9 R 8.36 4.13 0.00 1.81 1.82 0.00 3.24 0.00 0.00 3.15 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 10 V 8.14 4.44 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 0.88 0.00 0.00 0.94 0.00 0.00 11 R 8.12 4.47 0.00 1.52 1.25 0.00 3.29 0.00 0.00 3.17 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.53 0.00 12 H 8.95 4.13 0.00 3.34 3.43 0.00 5.65 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 V 7.64 4.21 2.06 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 0.83 0.00 0.00 0.94 0.00 0.00 14 I 8.08 3.93 1.67 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 1.28 0.58 -0.02 0.00 0.00 15 T 7.97 4.42 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 1.20 0.00 0.00 16 Y 8.70 4.65 0.00 2.88 2.89 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 0.00 0.00 0.00 0.00 17 S 8.58 4.90 0.00 3.83 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 18 L 8.00 4.80 0.00 1.57 1.50 0.93 0.93 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 19 S 8.42 4.31 0.00 3.96 3.79 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 0.00 0.00 0.00 20 P 0.00 4.25 0.00 1.72 1.86 0.00 3.72 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.99 0.00 21 F 8.13 4.40 0.00 3.03 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 22 E 8.09 4.38 0.00 2.15 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 2.37 2.42 0.00 23 Q 7.36 4.71 0.00 2.21 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.68 0.00 0.00 0.00 0.00 0.00 2.38 2.17 0.00 24 R 8.14 4.42 0.00 1.95 1.96 0.00 3.16 0.00 0.00 3.24 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.59 0.00 25 A 8.50 3.79 0.70 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 0.00 0.00 26 F 7.53 4.81 0.00 2.86 2.92 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 27 P 0.00 4.28 0.00 2.19 2.15 0.00 3.80 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.01 0.00 28 H 7.65 4.95 0.00 3.24 3.24 0.00 5.83 0.00 0.00 0.00 0.00 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 8.16 3.89 0.00 2.92 2.45 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 30 F 8.01 4.68 0.00 3.16 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 31 S 8.27 4.29 0.00 4.05 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 32 K 8.00 4.50 0.00 1.96 1.76 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.30 1.40 7.81 33 G 7.69 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 34 I 7.41 3.69 2.02 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.13 0.92 0.00 0.00 35 P 0.00 4.23 0.00 2.24 2.12 0.00 3.59 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.17 0.00 36 N 8.09 4.29 0.00 3.03 2.77 0.00 0.00 7.25 7.68 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 37 V 8.12 3.62 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 0.69 0.00 0.00 0.99 0.00 0.00 38 L 7.88 3.93 0.00 1.72 1.71 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.82 3.90 0.00 1.98 2.22 0.00 3.09 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.70 0.00 40 R 8.33 3.97 0.00 2.02 1.96 0.00 3.34 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.86 0.00 41 T 7.84 3.79 4.38 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 1.22 0.00 0.00 42 R 8.34 3.85 0.00 1.87 2.10 0.00 3.27 0.00 0.00 3.23 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.67 0.00 43 A 7.89 4.16 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 44 C 7.51 4.74 0.00 3.10 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 45 I 7.98 3.68 1.89 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.58 0.99 0.00 0.00 46 L 7.90 4.37 0.00 1.67 1.76 0.93 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 47 R 8.15 4.54 0.00 1.86 1.93 0.00 3.11 0.00 0.00 3.15 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 48 V 7.56 4.17 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 1.32 0.00 0.00 1.03 0.00 0.00 49 A 7.89 4.15 1.49 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 50 P 0.00 4.26 0.00 2.16 2.15 0.00 3.61 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.19 0.00 51 P 0.00 4.30 0.00 1.94 2.16 0.00 3.64 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.80 0.00 52 F 7.45 4.65 0.00 3.41 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 53 V 8.20 3.74 2.19 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 1.20 0.00 0.00 1.01 0.00 0.00 54 A 7.98 4.04 1.48 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 0.00 0.00 55 F 9.03 4.18 0.00 3.22 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 56 Y 8.74 3.93 0.00 3.21 3.31 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 57 L 8.27 3.85 0.00 1.70 1.68 0.98 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 58 V 7.55 3.60 2.20 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 1.11 0.00 0.00 0.95 0.00 0.00 59 Y 8.10 3.88 0.00 2.28 2.56 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 60 T 7.82 3.44 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 0.97 0.00 0.00 61 W 8.18 4.14 0.00 3.38 3.23 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.61 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 63 T 7.42 3.85 3.82 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 1.10 0.00 0.00 64 Q 7.65 3.95 0.00 2.02 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.81 0.00 0.00 0.00 0.00 0.00 2.19 2.26 0.00 65 E 7.84 3.58 0.00 1.16 1.12 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 1.55 1.99 0.00 66 F 7.47 4.36 0.00 2.91 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 67 E 7.71 3.62 0.00 2.07 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 2.27 2.43 0.00 68 K 7.19 4.42 0.00 1.66 1.72 0.00 1.64 0.00 0.00 1.55 0.00 0.00 2.86 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.38 1.44 7.81 69 S 7.24 4.55 0.00 3.86 3.76 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.31 4.05 0.00 1.58 1.67 0.00 1.70 0.00 0.00 1.68 0.00 0.00 2.85 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.37 1.35 7.81 71 R 7.62 3.99 0.00 1.90 1.84 0.00 3.13 0.00 0.00 3.14 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.59 0.00 72 K 8.12 4.50 0.00 1.71 1.91 0.00 1.60 0.00 0.00 1.68 0.00 0.00 3.03 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.38 1.48 7.81 73 N 8.50 4.94 0.00 2.63 2.77 0.00 0.00 6.69 8.02 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 74 P 0.00 4.76 0.00 2.15 2.06 0.00 3.74 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.92 0.00 75 A 8.35 4.14 1.24 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 0.00 0.00 0.00