NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3812 8.3044 120.3609 56.5140 32.3759 174.2483 2 I 3.0034 7.4093 117.5499 59.1911 36.0347 168.6221 3 V 2.7214 7.7279 125.0222 61.5980 32.1798 173.7919 4 P 4.2518 0.0000 0.0000 62.7189 31.6968 176.3297 5 V 3.6682 8.4481 121.0315 63.4609 32.1777 177.2982 6 R 3.6024 8.1137 116.2611 56.4733 28.0691 176.1726 7 C 4.0986 8.1173 125.5463 59.1036 32.4816 174.4366 8 F 4.5243 7.9350 123.4906 60.8584 38.7989 177.3145 9 S 4.2757 8.2140 113.8351 61.3307 63.1007 174.0473 10 C 4.3968 8.0195 114.8444 57.7446 42.4357 173.7380 11 G 3.7977 7.7046 110.4110 45.0915 0.0000 173.1707 12 K 3.7130 8.3009 120.9857 56.1374 31.8692 175.6336 13 V 3.6655 8.3276 118.9693 62.6081 31.7993 176.7160 14 V 4.2372 8.3946 115.7939 60.6084 32.0766 177.4424 15 G 3.8630 7.6933 107.1191 49.4333 0.0000 174.3620 16 D 4.5169 8.1664 119.1293 55.5763 39.8399 178.4380 17 K 4.3941 7.9224 117.6194 56.7432 32.1158 178.6891 18 W 4.5248 7.9280 129.2031 60.6475 30.7640 177.4447 19 E 3.7078 8.4210 118.0116 59.8411 29.0634 179.6415 20 S 4.1240 8.0428 114.2696 61.6949 62.6928 176.0090 21 Y 4.2401 7.6348 121.2528 60.5890 38.9187 177.5497 22 L 3.4939 7.3195 119.8238 57.7939 41.6685 179.0553 23 N 4.1748 7.7217 115.5658 56.6123 38.3236 177.4039 24 L 4.0674 7.6833 119.5864 57.6874 41.6676 179.8170 25 L 3.9394 7.6430 118.8353 57.2480 41.5793 178.5907 26 Q 4.3820 7.6397 112.5423 55.9192 28.9163 175.4644 27 E 4.1569 7.5857 119.9624 57.6987 30.3880 175.4174 28 D 4.6599 7.8411 117.6514 52.6167 40.1960 176.3031 29 E 4.1141 7.8534 115.7818 56.7320 26.8864 174.0174 30 L 4.4334 7.3761 117.9302 53.9751 43.7882 176.6228 31 D 5.0235 8.1696 118.4013 51.8225 42.4470 176.6395 32 E 4.1988 9.0945 121.8607 60.6125 29.7954 179.1598 33 G 3.7163 8.5547 104.8579 48.7829 0.0000 175.3697 34 T 4.0198 8.3195 110.4381 63.4861 69.0413 176.0916 35 A 4.3134 8.2177 121.7187 53.3277 18.6368 178.4469 36 L 4.2328 7.8319 117.8141 56.6500 42.0542 179.1110 37 S 4.2914 7.8672 114.6037 60.9951 63.2378 176.1201 38 R 3.9784 7.9690 119.8354 58.5467 29.7742 176.7525 39 L 4.6092 7.4145 115.5282 54.1891 42.3113 176.3710 40 G 3.9263 7.7218 103.9221 47.4212 0.0000 176.2573 41 L 4.6107 7.5189 117.2622 52.6536 41.1505 176.7442 42 K 4.0497 7.7802 120.5456 57.9492 33.9976 178.5779 43 R 3.5340 7.2146 126.8298 54.3948 29.2015 176.1148 44 Y 4.1875 7.8183 125.8843 59.7058 37.7769 177.9560 45 C 4.2509 7.4639 115.9429 61.9226 30.1959 176.2195 46 C 4.3752 8.0119 119.1557 59.1720 38.0526 176.1118 47 R 3.8700 8.2314 120.4758 58.7409 29.4369 178.1976 48 R 4.4394 8.0793 113.2082 56.6498 29.5950 177.6207 49 M 3.9710 7.8490 121.1329 58.9057 32.0231 177.9266 50 I 3.7058 7.0275 118.1517 63.0435 37.5496 177.8341 51 L 4.2023 7.6760 120.5419 58.2740 42.3812 178.6340 52 T 4.0633 7.8209 107.4126 63.2469 68.9924 173.9838 53 H 3.9223 6.9999 121.4695 56.5615 30.1322 174.0655 54 V 4.1442 7.9862 125.8320 61.0930 33.1164 174.8606 55 D 4.6805 8.3582 127.5766 53.0521 40.2132 175.8550 56 L 4.1139 8.0178 122.8620 54.3851 42.3621 177.4350 57 I 4.0830 7.8260 119.6409 64.4698 37.6172 176.8524 58 E 3.9491 7.3559 115.2836 59.7368 29.5205 179.5668 59 K 3.9663 7.7573 117.8977 59.4059 31.7672 179.2673 60 F 4.6722 7.6298 117.4790 61.0488 38.5480 177.6508 61 L 3.8821 7.8374 117.3725 57.5164 41.4281 178.4799 62 R 3.9034 7.8486 119.0803 59.1136 30.2161 176.8584 63 Y 4.2663 6.7058 115.0505 57.8752 37.8949 175.3726 64 N 4.3899 8.6853 124.2274 54.9550 39.7465 172.8250 65 P 4.5142 0.0000 0.0000 62.7777 31.7031 175.2977 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 M 8.30 4.38 0.00 2.05 2.24 0.00 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.69 0.00 2 I 7.41 3.00 1.92 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.77 0.92 0.00 0.00 3 V 7.73 2.72 1.75 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 0.29 0.00 0.00 -0.51 0.00 0.00 4 P 0.00 4.25 0.00 2.03 2.14 0.00 3.44 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 2.19 0.00 5 V 8.45 3.67 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 0.81 0.00 0.00 0.95 0.00 0.00 6 R 8.11 3.60 0.00 1.96 2.34 0.00 3.33 0.00 0.00 2.25 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.59 0.00 7 C 8.12 4.10 0.00 2.78 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 8 F 7.93 4.52 0.00 3.04 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 9 S 8.21 4.28 0.00 3.97 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 10 C 8.02 4.40 0.00 3.04 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 11 G 7.70 3.80 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 0.00 0.00 0.00 12 K 8.30 3.71 0.00 1.76 1.75 0.00 1.73 0.00 0.00 1.79 0.00 0.00 3.02 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.51 1.50 7.81 13 V 8.33 3.67 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 0.77 0.00 0.00 0.94 0.00 0.00 14 V 8.39 4.24 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 0.76 0.00 0.00 0.92 0.00 0.00 15 G 7.69 3.86 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 0.00 16 D 8.17 4.52 0.00 2.95 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 17 K 7.92 4.39 0.00 1.85 1.93 0.00 1.66 0.00 0.00 1.61 0.00 0.00 3.08 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.49 1.46 7.81 18 W 7.93 4.52 0.00 3.45 3.10 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 0.00 0.00 0.00 0.00 19 E 8.42 3.71 0.00 2.05 1.98 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 2.49 2.40 0.00 20 S 8.04 4.12 0.00 4.07 3.94 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 21 Y 7.63 4.24 0.00 2.99 3.07 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 22 L 7.32 3.49 0.00 1.56 1.38 -0.59 0.41 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 23 N 7.72 4.17 0.00 2.63 3.01 0.00 0.00 7.14 7.97 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 24 L 7.68 4.07 0.00 1.87 1.73 0.99 0.42 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 25 L 7.64 3.94 0.00 1.57 1.50 0.41 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 26 Q 7.64 4.38 0.00 2.06 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.97 0.00 0.00 0.00 0.00 0.00 2.24 2.23 0.00 27 E 7.59 4.16 0.00 1.93 1.95 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 2.23 2.19 0.00 28 D 7.84 4.66 0.00 2.78 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 29 E 7.85 4.11 0.00 2.08 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 0.00 2.19 2.39 0.00 30 L 7.38 4.43 0.00 1.84 1.64 0.95 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.17 5.02 0.00 2.85 2.75 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 32 E 9.09 4.20 0.00 2.03 2.30 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 2.43 2.55 0.00 33 G 8.55 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.32 4.02 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 1.23 0.00 0.00 35 A 8.22 4.31 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 36 L 7.83 4.23 0.00 2.02 1.67 0.91 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 37 S 7.87 4.29 0.00 4.00 3.91 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 0.00 0.00 0.00 38 R 7.97 3.98 0.00 1.80 2.01 0.00 3.23 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.63 0.00 39 L 7.41 4.61 0.00 1.68 1.65 1.01 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 40 G 7.72 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 41 L 7.52 4.61 0.00 1.80 1.56 0.92 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 42 K 7.78 4.05 0.00 1.84 1.82 0.00 1.59 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.38 7.81 43 R 7.21 3.53 0.00 1.89 1.99 0.00 2.92 0.00 0.00 3.32 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.67 0.00 44 Y 7.82 4.19 0.00 3.22 3.35 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 45 C 7.46 4.25 0.00 3.15 3.07 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 46 C 8.01 4.38 0.00 3.05 3.11 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 0.00 0.00 0.00 47 R 8.23 3.87 0.00 1.89 2.02 0.00 3.34 0.00 0.00 3.27 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.79 0.00 48 R 8.08 4.44 0.00 1.88 2.04 0.00 3.09 0.00 0.00 3.15 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 2.02 0.00 49 M 7.85 3.97 0.00 2.03 1.95 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.27 0.00 50 I 7.03 3.71 1.68 0.00 0.00 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 1.36 0.90 0.53 0.00 0.00 51 L 7.68 4.20 0.00 1.58 1.66 1.01 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 52 T 7.82 4.06 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 1.22 0.00 0.00 53 H 7.00 3.92 0.00 2.97 3.28 0.00 5.70 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 54 V 7.99 4.14 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 0.82 0.00 0.00 0.96 0.00 0.00 55 D 8.36 4.68 0.00 2.61 2.75 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 56 L 8.02 4.11 0.00 1.36 1.00 1.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 57 I 7.83 4.08 2.11 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.36 1.10 0.00 0.00 58 E 7.36 3.95 0.00 1.92 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 2.65 2.59 0.00 59 K 7.76 3.97 0.00 1.57 1.61 0.00 1.53 0.00 0.00 1.56 0.00 0.00 2.81 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.32 1.33 7.81 60 F 7.63 4.67 0.00 3.29 3.10 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 0.00 0.00 0.00 0.00 61 L 7.84 3.88 0.00 1.76 1.77 0.99 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 62 R 7.85 3.90 0.00 1.60 1.45 0.00 3.24 0.00 0.00 3.12 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.50 0.00 63 Y 6.71 4.27 0.00 2.98 2.91 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 0.00 0.00 0.00 64 N 8.69 4.39 0.00 2.72 2.83 0.00 0.00 7.04 7.69 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 65 P 0.00 4.51 0.00 2.23 2.03 0.00 3.91 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.97 0.00