NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 K 4.1982 8.3144 121.7922 55.6676 33.8595 176.4416 4 K 4.2219 7.4376 120.6544 53.5445 33.0532 172.8437 5 P 4.6942 0.0000 0.0000 61.9057 34.1782 174.7098 6 L 4.5586 8.2112 117.7747 52.7535 43.3447 174.7076 7 P 4.6444 0.0000 0.0000 60.9687 32.7008 173.7015 8 P 4.4758 0.0000 0.0000 62.7752 31.8821 174.9546 9 T 3.9971 7.6153 108.1742 58.8152 71.8443 171.5671 10 P 4.5120 0.0000 0.0000 62.5655 32.2067 176.2469 11 E 4.5583 8.4025 121.5412 54.5746 28.4915 174.8251 12 D 4.8368 7.9265 118.2500 52.4042 43.3732 175.9629 13 N 4.4938 8.1051 116.9727 53.6920 36.8613 173.2888 14 R 4.6325 7.4930 119.5856 56.4592 36.7057 176.8955 15 R 4.7429 7.1875 120.1233 55.0090 34.3913 175.4675 16 S 4.5849 7.8596 117.2058 58.9720 61.9682 172.4218 17 F 4.9884 7.5707 122.8165 58.1727 48.1100 175.8966 18 Q 4.3360 8.8163 118.3405 55.9952 27.2285 175.9944 19 E 4.2418 9.8232 118.3984 54.8926 28.9322 173.0876 20 P 4.1537 0.0000 0.0000 64.5916 31.8663 175.7382 21 E 4.0920 7.1668 119.9428 55.9829 30.7471 175.3381 22 E 3.8231 8.5693 123.7492 57.9177 28.5308 176.8464 23 T 4.0230 8.2060 116.3233 65.1106 70.1617 175.6131 24 L 4.8273 6.8326 120.9659 54.8002 44.2049 176.5962 25 V 4.6049 7.8568 116.8489 61.0091 31.4908 176.1772 26 I 4.3034 8.2187 122.2689 58.7190 45.9046 173.5091 27 A 3.5664 7.9576 124.5128 52.0574 15.7371 179.6787 28 L 4.1925 7.4304 119.8912 54.8805 41.1222 177.5739 29 Y 4.5980 8.2104 119.4173 56.5151 42.2206 175.5381 30 D 5.4420 8.8831 124.6942 52.8539 39.3706 174.5455 31 Y 2.0000 8.4538 122.5763 56.4678 40.5616 174.0843 32 Q 4.2941 7.7305 125.3784 55.1065 29.9245 175.2561 33 T 4.0249 7.4510 114.8990 61.2830 70.0338 172.0168 34 N 4.7145 8.5448 124.9761 53.4437 41.3632 174.0925 35 D 4.2791 8.1160 117.3397 54.2334 41.3002 175.1991 36 P 4.4321 0.0000 0.0000 64.1460 31.7095 176.7343 37 Q 4.1593 7.8975 120.1567 57.3349 29.4688 174.7384 38 E 3.6202 7.3715 115.7888 52.7975 29.1524 174.4206 39 L 3.6555 7.8691 125.5596 55.3954 42.3680 178.2004 40 A 4.0980 8.2529 125.4839 52.1333 18.7691 175.8834 41 L 4.7742 7.9560 115.3385 53.3150 44.5752 176.6979 42 R 4.2984 8.1554 124.3749 55.1969 30.9725 176.1029 43 C 6.3000 6.9177 130.3563 58.7472 30.8699 171.9307 44 D 4.6787 7.4496 118.1685 53.2436 44.5352 175.0258 45 E 4.4989 8.4087 118.5572 56.3445 27.1558 176.0028 46 E 5.6744 8.6934 123.7007 56.0224 31.9839 174.8622 47 Y 4.8278 8.4346 116.0696 56.5764 40.1198 173.7063 48 Y 4.3108 7.9767 119.7232 58.9120 40.9953 176.5785 49 L 4.1261 7.6927 123.8008 54.5856 43.2702 175.6487 50 L 4.2742 7.7152 125.3129 55.1235 39.3630 171.5996 51 D 4.5054 8.1506 120.2779 52.9986 41.3589 176.7511 52 S 3.9349 8.4227 121.0008 59.0277 63.5548 175.0888 53 S 4.2283 7.5712 117.1593 61.6935 62.7293 174.6037 54 E 4.4698 8.2142 119.4507 55.3071 30.1814 175.5627 55 I 4.3977 7.8797 127.8206 61.9697 37.8278 175.1226 56 H 4.0186 7.0868 122.2758 55.1483 32.1842 172.9092 57 W 5.2989 8.0616 117.6421 54.6796 30.6692 175.2300 58 W 5.1967 8.4698 125.6321 55.6362 31.1785 175.2966 59 R 5.1757 8.8136 118.8541 55.6000 33.0015 174.7003 60 V 4.9535 8.8682 115.7580 60.5184 36.8088 173.2098 61 Q 4.6029 8.6704 124.0712 53.4897 29.4869 173.9989 62 D 4.6615 8.4839 125.0872 54.0384 42.0180 176.6039 63 K 3.9513 8.7182 117.2913 58.4452 32.3882 177.4211 64 N 4.5840 7.7832 117.1372 53.4507 38.4921 175.6348 65 G 4.0015 7.9092 101.4576 46.9714 0.0000 174.7137 66 H 4.5377 7.2603 117.4863 54.7818 27.0595 174.8086 67 E 4.6219 7.4227 121.9499 54.9269 28.7008 176.6107 68 G 3.9854 7.6112 111.8339 43.4605 0.0000 170.0707 69 Y 5.7395 7.5537 113.5866 57.2861 38.6751 176.3205 70 A 4.0240 8.0566 121.9655 51.9149 19.4400 176.6140 71 P 4.0211 0.0000 0.0000 61.6842 33.6422 175.3793 72 S 3.0908 7.0380 111.1314 60.2646 62.8043 176.5987 73 S 3.7090 7.3087 113.5070 61.4186 62.1466 173.8965 74 Y 3.6344 7.1250 117.7401 56.9411 38.2997 174.0791 75 L 4.6498 6.6217 118.0172 52.8235 45.3018 176.1262 76 V 5.4130 7.6695 129.0030 62.4692 34.8004 171.6117 77 E 4.6560 7.8009 121.6675 54.5052 30.8747 173.4713 78 K 4.7160 7.9971 125.2932 56.7259 35.0741 176.4169 79 S 4.3231 8.7601 112.9317 59.3888 63.1039 171.0322 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 3 K 8.31 4.20 0.00 1.72 1.91 0.00 1.67 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.32 1.50 7.81 4 K 7.44 4.22 0.00 1.81 1.69 0.00 1.68 0.00 0.00 1.80 0.00 0.00 2.91 0.00 0.00 2.52 0.00 0.00 0.00 0.00 1.50 1.56 7.81 5 P 0.00 4.69 0.00 2.23 2.09 0.00 3.86 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 2.01 0.00 6 L 8.21 4.56 0.00 1.46 1.40 0.50 0.20 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 7 P 0.00 4.64 0.00 2.37 2.24 0.00 3.67 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.28 0.00 8 P 0.00 4.48 0.00 2.20 2.09 0.00 3.81 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 2.05 1.98 0.00 9 T 7.62 4.00 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 -0.20 0.00 0.00 10 P 0.00 4.51 0.00 2.23 2.18 0.00 3.31 0.00 0.00 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 11 E 8.40 4.56 0.00 1.93 1.89 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 2.19 2.30 0.00 12 D 7.93 4.84 0.00 2.48 2.50 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 0.00 0.00 0.00 0.00 13 N 8.11 4.49 0.00 2.90 3.02 0.00 0.00 5.87 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 14 R 7.49 4.63 0.00 1.82 1.74 0.00 3.18 0.00 0.00 3.20 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.57 0.00 15 R 7.19 4.74 0.00 1.44 1.65 0.00 3.20 0.00 0.00 3.05 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.56 0.00 16 S 7.86 4.58 0.00 3.72 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 17 F 7.57 4.99 0.00 3.05 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 18 Q 8.82 4.34 0.00 2.13 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 5.72 0.00 0.00 0.00 0.00 0.00 2.29 2.28 0.00 19 E 9.82 4.24 0.00 1.99 2.41 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 2.19 2.15 0.00 20 P 0.00 4.15 0.00 2.22 2.16 0.00 3.84 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 21 E 7.17 4.09 0.00 2.03 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 0.00 2.23 2.22 0.00 22 E 8.57 3.82 0.00 1.94 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.29 0.00 23 T 8.21 4.02 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 1.24 0.00 0.00 24 L 6.83 4.83 0.00 1.34 1.74 1.20 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 25 V 7.86 4.60 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 1.00 0.00 0.00 0.94 0.00 0.00 26 I 8.22 4.30 1.69 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.23 0.89 0.00 0.00 27 A 7.96 3.57 0.35 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 28 L 7.43 4.19 0.00 1.46 1.56 0.63 -0.36 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 29 Y 8.21 4.60 0.00 3.01 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 30 D 8.88 5.44 0.00 2.76 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.45 2.00 0.00 2.61 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 32 Q 7.73 4.29 0.00 1.93 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.75 6.57 0.00 0.00 0.00 0.00 0.00 2.26 2.44 0.00 33 T 7.45 4.02 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 1.04 0.00 0.00 34 N 8.54 4.71 0.00 2.60 2.71 0.00 0.00 6.93 8.42 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 35 D 8.12 4.28 0.00 2.73 2.51 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 36 P 0.00 4.43 0.00 2.18 2.11 0.00 3.77 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 37 Q 7.90 4.16 0.00 2.07 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 7.11 0.00 0.00 0.00 0.00 0.00 2.51 2.40 0.00 38 E 7.37 3.62 0.00 1.94 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 2.35 2.17 0.00 39 L 7.87 3.66 0.00 1.58 1.53 0.81 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 40 A 8.25 4.10 1.07 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 41 L 7.96 4.77 0.00 1.92 1.87 1.30 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 42 R 8.16 4.30 0.00 1.70 1.81 0.00 3.23 0.00 0.00 3.23 7.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.55 0.00 43 C 6.92 6.30 0.00 3.20 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 44 D 7.45 4.68 0.00 2.58 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 45 E 8.41 4.50 0.00 2.16 2.00 0.00 0.00 0.00 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 2.34 0.00 46 E 8.69 5.67 0.00 1.97 2.23 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 2.30 2.69 0.00 47 Y 8.43 4.83 0.00 3.04 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 48 Y 7.98 4.31 0.00 3.06 2.87 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 49 L 7.69 4.13 0.00 1.80 1.73 0.99 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 50 L 7.72 4.27 0.00 1.95 1.66 1.45 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 51 D 8.15 4.51 0.00 2.88 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 52 S 8.42 3.93 0.00 3.78 3.64 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 53 S 7.57 4.23 0.00 4.07 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 54 E 8.21 4.47 0.00 2.10 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 2.47 2.49 0.00 55 I 7.88 4.40 1.72 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 1.52 0.68 0.93 0.00 0.00 56 H 7.09 4.02 0.00 2.66 3.15 0.00 5.40 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 W 8.06 5.30 0.00 3.18 3.01 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 58 W 8.47 5.20 0.00 3.74 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 59 R 8.81 5.18 0.00 1.89 1.82 0.00 3.23 0.00 0.00 3.19 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.08 0.00 60 V 8.87 4.95 2.14 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 1.06 0.00 0.00 1.17 0.00 0.00 61 Q 8.67 4.60 0.00 2.05 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.90 0.00 0.00 0.00 0.00 0.00 2.19 2.47 0.00 62 D 8.48 4.66 0.00 2.98 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.72 3.95 0.00 1.83 1.84 0.00 1.76 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.49 1.55 7.81 64 N 7.78 4.58 0.00 2.36 2.53 0.00 0.00 7.08 7.91 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 65 G 7.91 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 0.00 0.00 0.00 0.00 66 H 7.26 4.54 0.00 3.11 3.17 0.00 5.63 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 E 7.42 4.62 0.00 1.83 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 2.39 2.12 0.00 68 G 7.61 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 69 Y 7.55 5.74 0.00 2.90 3.01 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 70 A 8.06 4.02 1.83 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 0.00 0.00 71 P 0.00 4.02 0.00 0.89 0.49 0.00 3.53 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.62 0.00 72 S 7.04 3.09 0.00 3.33 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 73 S 7.31 3.71 0.00 3.53 3.48 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 74 Y 7.12 3.63 0.00 2.56 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 75 L 6.62 4.65 0.00 1.74 1.85 1.30 1.34 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 76 V 7.67 5.41 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 0.67 0.00 0.00 0.99 0.00 0.00 77 E 7.80 4.66 0.00 2.20 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 2.72 2.44 0.00 78 K 8.00 4.72 0.00 1.81 1.75 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.83 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.28 1.50 7.81 79 S 8.76 4.32 0.00 4.02 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