NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9905 8.3393 109.7372 45.4623 0.0000 173.2067 2 S 4.5291 7.6378 111.3176 55.6029 66.6693 172.4446 3 S 4.2383 8.9696 116.4358 61.9134 63.6178 174.9548 4 G 4.1047 8.3002 103.9273 43.1746 0.0000 173.2025 5 S 4.0629 8.5643 116.5632 58.3883 62.1163 174.3888 6 S 3.9798 8.6535 120.8216 59.7858 62.9166 172.6895 7 G 4.3658 9.0346 119.3468 44.8781 0.0000 173.4871 8 K 4.4856 7.9526 120.0217 52.9009 32.2534 174.5468 9 A 4.3751 7.5389 124.2432 52.3211 21.9492 176.4120 10 K 4.4387 8.6299 121.5947 54.4566 33.4537 175.3547 11 P 4.8115 0.0000 0.0000 63.1657 32.1315 176.0730 12 V 4.4106 8.4031 111.7019 62.4025 33.8303 176.3821 13 A 4.8661 7.8669 119.7646 50.8533 22.7280 175.3792 14 T 5.3118 8.5672 115.6946 61.9995 72.8859 173.5133 15 A 4.8654 9.3728 127.1505 49.6778 23.0056 173.6315 16 P 4.7172 0.0000 0.0000 62.7259 32.0793 176.2959 17 I 4.2145 9.0357 126.0679 60.1011 38.3579 173.9287 18 P 4.4401 0.0000 0.0000 63.9317 32.1078 175.3363 19 G 4.3691 9.1760 114.6395 45.6080 0.0000 173.6495 20 T 4.6075 6.7643 106.0333 58.8757 70.3600 173.1612 21 P 4.3664 0.0000 0.0000 63.8744 31.8221 176.5426 22 W 4.5219 7.9075 119.9750 57.1795 30.7967 175.1924 23 C 5.2119 9.5724 119.3213 57.9197 31.7326 173.9078 24 V 3.4712 8.5905 125.4551 62.7861 32.3428 174.8671 25 V 4.5672 7.5708 127.7851 60.7871 34.1903 175.0291 26 W 5.0804 9.6219 128.3371 56.0471 31.5269 174.8278 27 T 5.2218 8.5272 111.0621 60.1904 71.2438 174.1248 28 G 3.7998 8.9545 108.8414 47.4025 0.0000 173.2178 29 D 4.7197 8.0415 119.2387 55.9122 41.7360 175.3571 30 E 3.8988 8.2105 112.1371 57.5878 27.6001 173.9135 31 R 5.0668 7.3407 115.7663 55.1721 35.2264 175.4904 32 V 4.6747 8.0201 115.5847 61.2245 33.5809 172.1702 33 F 4.9456 8.5524 118.4224 55.1096 42.0564 173.0552 34 F 5.0180 8.6117 114.5629 55.8757 41.0870 174.6878 35 Y 5.3816 9.0448 124.1313 56.0057 42.7400 174.0890 36 N 4.3478 7.8679 122.1387 50.5691 40.7023 172.9149 37 P 4.4648 0.0000 0.0000 63.4579 31.7826 177.3972 38 T 4.1787 7.5185 115.5034 64.7719 69.3950 175.4536 39 T 4.3847 8.1819 109.1668 60.3137 68.9988 173.9273 40 R 3.7514 7.2137 118.0476 57.5405 28.5673 175.5395 41 L 4.8253 7.4369 118.7217 53.3792 44.5399 175.0850 42 S 5.2876 8.7711 119.9227 57.4364 64.1696 173.0198 43 M 4.7551 8.9705 124.6893 53.6581 34.7930 176.6499 44 W 4.7284 8.9622 117.4154 56.9676 30.6448 175.5883 45 D 5.1384 7.9316 116.3244 51.7425 43.8205 175.1499 46 R 2.5100 8.2972 120.6807 54.5422 29.8495 174.3476 47 P 4.2736 0.0000 0.0000 61.9197 32.4112 177.0853 48 D 4.1965 8.6371 118.7091 56.6709 39.2845 178.4318 49 D 4.4017 7.9415 118.4332 56.4130 41.2010 177.6528 50 L 4.2798 7.3982 117.9393 55.4718 42.9759 176.4217 51 I 3.6524 7.2862 119.4741 63.4063 37.2239 174.5707 52 G 4.0114 8.9260 116.3886 46.1777 0.0000 174.4810 53 R 4.1490 7.8900 118.2299 55.7460 30.9877 177.0365 54 A 4.2718 8.5245 122.8870 54.6853 19.0329 179.4783 55 D 4.3730 8.1985 117.3151 57.8023 40.6011 179.1770 56 V 3.6587 7.9580 118.7346 65.3852 31.0022 177.5437 57 D 4.3468 8.1622 117.9591 56.6797 41.2515 177.5601 58 K 3.9027 8.2189 120.2734 59.8251 31.9871 178.0110 59 I 3.8156 7.6504 118.2618 64.9804 37.2355 178.1923 60 I 4.0622 7.3481 118.3462 64.3477 36.9067 178.4256 61 Q 4.3962 8.4927 118.7120 57.6325 29.5394 176.7064 62 E 4.5245 8.2333 123.4430 53.0248 29.5732 173.1174 63 P 4.1306 0.0000 0.0000 61.1092 32.4921 176.5768 64 P 4.0953 0.0000 0.0000 66.1631 31.5872 178.0731 65 H 3.9228 7.7379 113.5911 58.0340 27.4441 175.6984 66 K 3.8170 6.1452 118.1914 57.7959 32.3008 178.8901 67 K 3.8734 7.3416 118.9192 57.8809 33.2135 175.8486 68 S 3.5707 8.9827 109.5901 59.5340 59.7424 171.6231 69 G 3.8708 8.1399 107.3777 45.3664 0.0000 171.0829 70 P 4.3240 0.0000 0.0000 62.8847 32.1980 177.3461 71 S 4.2103 8.3329 116.4319 61.2660 63.0355 175.2341 72 S 4.1946 8.1534 114.3580 61.2371 62.4771 174.3329 73 G 3.7648 7.9660 111.6702 45.8137 0.0000 172.9823 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 8.34 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 0.00 0.00 0.00 2 S 7.64 4.53 0.00 4.01 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 3 S 8.97 4.24 0.00 3.86 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 4 G 8.30 4.10 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 0.00 0.00 0.00 5 S 8.56 4.06 0.00 3.88 3.89 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 6 S 8.65 3.98 0.00 3.83 3.97 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 0.00 0.00 0.00 7 G 9.03 4.37 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 0.00 8 K 7.95 4.49 0.00 1.85 1.82 0.00 1.66 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.30 1.34 7.81 9 A 7.54 4.38 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 10 K 8.63 4.44 0.00 1.78 1.77 0.00 1.78 0.00 0.00 1.76 0.00 0.00 2.86 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.42 1.37 7.81 11 P 0.00 4.81 0.00 2.27 2.25 0.00 3.76 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 2.03 2.06 0.00 12 V 8.40 4.41 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 0.71 0.00 0.00 1.02 0.00 0.00 13 A 7.87 4.87 1.15 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 0.00 0.00 14 T 8.57 5.31 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 1.29 0.00 0.00 15 A 9.37 4.87 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 16 P 0.00 4.72 0.00 2.12 2.11 0.00 3.83 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 2.03 2.03 0.00 17 I 9.04 4.21 2.16 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 1.34 1.00 1.00 0.00 0.00 18 P 0.00 4.44 0.00 2.20 2.09 0.00 3.85 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 2.14 2.00 0.00 19 G 9.18 4.37 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 0.00 20 T 6.76 4.61 4.51 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 1.35 0.00 0.00 21 P 0.00 4.37 0.00 1.92 2.08 0.00 3.84 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.85 0.00 22 W 7.91 4.52 0.00 3.32 3.25 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 23 C 9.57 5.21 0.00 2.88 2.84 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 24 V 8.59 3.47 1.68 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 -0.86 0.00 0.00 0.73 0.00 0.00 25 V 7.57 4.57 0.67 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 0.74 0.00 0.00 0.69 0.00 0.00 26 W 9.62 5.08 0.00 3.23 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 T 8.53 5.22 4.41 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 1.51 0.00 0.00 28 G 8.95 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 29 D 8.04 4.72 0.00 2.70 2.72 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 30 E 8.21 3.90 0.00 2.13 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 2.29 2.35 0.00 31 R 7.34 5.07 0.00 2.03 2.05 0.00 3.23 0.00 0.00 3.30 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.79 0.00 32 V 8.02 4.67 1.50 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 0.51 0.00 0.00 -0.38 0.00 0.00 33 F 8.55 4.95 0.00 3.08 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 34 F 8.61 5.02 0.00 2.72 2.95 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 35 Y 9.04 5.38 0.00 3.18 2.93 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 36 N 7.87 4.35 0.00 1.44 1.94 0.00 0.00 5.59 6.61 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 37 P 0.00 4.46 0.00 2.14 2.19 0.00 3.14 0.00 0.00 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.84 0.00 38 T 7.52 4.18 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 1.10 0.00 0.00 39 T 8.18 4.38 4.10 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 1.04 0.00 0.00 40 R 7.21 3.75 0.00 1.92 2.04 0.00 3.13 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.52 0.00 41 L 7.44 4.83 0.00 1.64 1.23 1.17 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 42 S 8.77 5.29 0.00 3.88 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 43 M 8.97 4.76 0.00 2.04 2.15 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.90 2.69 0.00 44 W 8.96 4.73 0.00 3.31 3.21 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.93 5.14 0.00 2.66 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.30 2.51 0.00 1.60 1.59 0.00 2.97 0.00 0.00 2.94 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.29 0.00 47 P 0.00 4.27 0.00 1.92 1.82 0.00 2.20 0.00 0.00 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.44 0.00 48 D 8.64 4.20 0.00 2.88 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 49 D 7.94 4.40 0.00 2.91 3.14 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.40 4.28 0.00 1.33 1.42 0.39 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 51 I 7.29 3.65 1.90 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.44 0.86 0.00 0.00 52 G 8.93 4.01 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 0.00 53 R 7.89 4.15 0.00 1.89 1.88 0.00 3.18 0.00 0.00 3.25 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 54 A 8.52 4.27 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.20 4.37 0.00 2.73 2.79 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 56 V 7.96 3.66 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 0.99 0.00 0.00 1.08 0.00 0.00 57 D 8.16 4.35 0.00 2.76 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 58 K 8.22 3.90 0.00 1.88 2.02 0.00 1.74 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.49 1.56 7.81 59 I 7.65 3.82 2.09 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.94 1.17 0.00 0.00 60 I 7.35 4.06 2.02 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 1.12 0.38 0.92 0.00 0.00 61 Q 8.49 4.40 0.00 2.22 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 7.04 0.00 0.00 0.00 0.00 0.00 2.44 2.56 0.00 62 E 8.23 4.52 0.00 1.85 1.85 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 2.17 2.15 0.00 63 P 0.00 4.13 0.00 1.29 1.54 0.00 3.72 0.00 0.00 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.90 0.00 64 P 0.00 4.10 0.00 2.08 2.22 0.00 2.20 0.00 0.00 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.79 0.00 65 H 7.74 3.92 0.00 3.13 3.24 0.00 5.53 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 K 6.15 3.82 0.00 1.67 1.61 0.00 1.65 0.00 0.00 1.66 0.00 0.00 3.07 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.03 1.29 7.81 67 K 7.34 3.87 0.00 1.84 1.78 0.00 1.66 0.00 0.00 1.57 0.00 0.00 2.86 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.43 1.31 7.81 68 S 8.98 3.57 0.00 3.97 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 69 G 8.14 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 P 0.00 4.32 0.00 2.16 2.02 0.00 3.74 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.92 0.00 71 S 8.33 4.21 0.00 3.84 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 72 S 8.15 4.19 0.00 3.87 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 G 7.97 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 0.00 0.00 0.00