NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 D 4.6581 8.3493 120.5178 53.5345 42.1983 174.6501 4 P 4.6469 0.0000 0.0000 62.1259 33.3677 173.1479 5 K 4.9741 9.3814 121.6364 55.0251 35.0399 176.5318 6 F 5.0664 9.3239 122.7294 55.6338 42.7853 173.4273 7 E 5.1985 9.4578 122.7770 54.2935 31.9745 174.8347 8 A 4.7217 9.0533 129.2773 52.3009 18.8778 177.6980 9 A 4.3233 9.1175 124.6747 52.6608 20.3325 176.6025 10 Y 4.6363 7.6270 110.9918 55.6507 41.9774 175.2310 11 D 4.4705 8.8076 121.4785 55.2115 41.8764 176.7953 12 F 5.2850 9.0341 124.1420 55.8191 39.2633 173.2104 13 P 4.1714 0.0000 0.0000 62.7451 32.3366 179.2792 14 G 3.2756 6.9612 107.3067 45.3005 0.0000 172.8054 15 S 4.4974 8.9216 112.7131 57.5222 64.4929 175.1045 16 G 4.0250 8.4448 107.5983 45.1171 0.0000 173.9920 17 S 4.2314 7.8772 114.2927 58.3237 62.8306 174.6871 18 S 4.5191 8.4631 119.3985 59.3859 63.6067 175.0733 19 S 4.4183 7.9308 117.8233 60.0896 63.0903 173.3553 20 E 5.1397 7.5631 119.9266 54.7310 31.3647 175.6888 21 L 4.6774 8.5308 125.3361 52.6810 43.3083 174.3026 22 P 4.7444 0.0000 0.0000 62.7621 32.0881 176.0722 23 L 5.0108 9.1447 123.4685 53.0395 45.7175 175.7982 24 K 4.9381 8.6025 119.9400 54.2421 35.4550 175.6899 25 K 4.0546 8.4880 123.0302 57.7784 32.4082 177.2687 26 G 4.0211 8.9809 114.9593 44.5988 0.0000 173.4871 27 D 4.5711 7.5795 118.6566 54.4819 42.1678 175.3799 28 I 4.8528 8.0882 121.4624 59.7155 40.0799 175.1266 29 V 4.5001 8.4873 118.6029 59.7598 36.7549 174.4203 30 F 5.4666 8.8689 120.1675 56.0152 41.2484 175.4986 31 I 5.0548 8.4617 120.8612 60.0556 39.5619 175.1344 32 S 4.6168 8.8089 121.9083 59.3828 64.8258 175.0825 33 R 4.7531 7.6423 117.8590 54.1742 34.1636 173.9967 34 D 5.4958 8.8682 122.2746 52.7138 43.3175 175.3728 35 E 4.9849 9.3474 121.8095 53.7174 32.8859 175.5903 36 P 4.3182 0.0000 0.0000 65.3633 31.7441 177.8884 37 S 4.0825 8.0858 113.2668 60.2251 62.9265 175.0313 38 G 3.9435 7.8471 108.8130 44.6320 0.0000 172.6217 39 W 5.3487 7.9171 119.1119 54.7927 32.3138 175.0347 40 S 5.3634 9.5444 118.7831 56.7460 66.3002 173.2993 41 L 3.8228 9.0345 127.0031 54.2074 42.2881 175.0730 42 A 5.2172 8.3414 128.6682 50.1493 21.8406 175.2378 43 K 4.9942 8.7108 121.1494 54.2133 35.7083 175.9660 44 L 4.4185 8.5629 126.8401 54.8007 42.4819 178.4515 45 L 4.0309 8.4424 120.5811 57.8102 41.6742 178.2656 46 D 4.4945 8.0938 115.4392 53.6279 39.8297 177.1186 47 G 4.0008 8.0132 108.2555 45.8266 0.0000 174.8036 48 S 4.3490 8.1727 115.1983 60.1672 63.7214 174.7135 49 K 4.7548 7.7590 118.9158 54.4630 36.4528 174.9664 50 E 4.9923 8.4679 123.6885 54.4823 32.7180 174.6945 51 G 4.0419 8.2479 111.5547 45.4261 0.0000 172.5878 52 W 5.0421 8.8162 121.3582 56.7024 30.5224 176.1433 53 V 4.7519 9.3012 115.4079 58.7919 36.4353 173.2659 54 P 3.6746 0.0000 0.0000 62.6245 31.4179 177.5798 55 T 3.7482 8.3502 121.2721 66.6181 68.6591 176.5162 56 A 4.0105 7.5829 122.8508 55.2878 18.5802 177.7904 57 Y 4.7956 7.9737 112.0966 59.6054 38.2960 174.5395 58 M 5.1993 7.9044 120.6981 53.8270 33.9068 175.4083 59 T 4.8636 8.7953 118.1381 59.2902 71.0079 171.2045 60 P 3.8539 0.0000 0.0000 63.5139 31.8395 175.0569 61 Y 4.6472 7.8044 124.5079 56.6133 40.5906 175.3858 62 K 3.3704 7.0877 123.5180 56.7123 32.0966 175.1778 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 D 8.35 4.66 0.00 2.38 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 P 0.00 4.65 0.00 2.38 2.28 0.00 3.84 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.28 0.00 5 K 9.38 4.97 0.00 1.76 1.57 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.60 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.05 1.55 7.81 6 F 9.32 5.07 0.00 2.88 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 7 E 9.46 5.20 0.00 2.16 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 2.26 2.27 0.00 8 A 9.05 4.72 1.38 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 0.00 0.00 0.00 9 A 9.12 4.32 1.21 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 0.00 0.00 10 Y 7.63 4.64 0.00 1.43 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 0.00 0.00 0.00 0.00 11 D 8.81 4.47 0.00 2.59 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 12 F 9.03 5.28 0.00 3.55 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 13 P 0.00 4.17 0.00 2.14 2.13 0.00 3.97 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 1.97 1.97 0.00 14 G 6.96 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 0.00 0.00 0.00 15 S 8.92 4.50 0.00 3.93 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 16 G 8.44 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 0.00 0.00 0.00 17 S 7.88 4.23 0.00 3.90 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 18 S 8.46 4.52 0.00 4.03 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 19 S 7.93 4.42 0.00 3.85 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 20 E 7.56 5.14 0.00 2.09 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 2.69 2.26 0.00 21 L 8.53 4.68 0.00 1.78 1.76 0.96 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 22 P 0.00 4.74 0.00 2.01 1.94 0.00 3.73 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 2.12 0.00 23 L 9.14 5.01 0.00 1.85 1.67 1.10 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 24 K 8.60 4.94 0.00 1.87 1.73 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.82 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.39 1.51 7.81 25 K 8.49 4.05 0.00 1.87 1.68 0.00 1.66 0.00 0.00 1.63 0.00 0.00 3.01 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.39 1.30 7.81 26 G 8.98 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 27 D 7.58 4.57 0.00 2.89 2.61 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 28 I 8.09 4.85 1.55 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.54 0.32 0.00 0.00 29 V 8.49 4.50 2.21 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 0.77 0.00 0.00 1.03 0.00 0.00 30 F 8.87 5.47 0.00 3.00 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 31 I 8.46 5.05 1.62 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.50 0.71 0.00 0.00 32 S 8.81 4.62 0.00 3.83 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 33 R 7.64 4.75 0.00 1.66 1.91 0.00 3.08 0.00 0.00 3.23 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.56 0.00 34 D 8.87 5.50 0.00 2.56 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 35 E 9.35 4.98 0.00 2.01 1.80 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 2.35 2.48 0.00 36 P 0.00 4.32 0.00 2.17 2.18 0.00 3.79 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 37 S 8.09 4.08 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 38 G 7.85 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 0.00 0.00 0.00 39 W 7.92 5.35 0.00 3.12 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 40 S 9.54 5.36 0.00 3.70 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 41 L 9.03 3.82 0.00 0.27 1.09 -0.56 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 42 A 8.34 5.22 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 43 K 8.71 4.99 0.00 1.85 1.80 0.00 1.62 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.39 1.39 7.81 44 L 8.56 4.42 0.00 1.77 1.59 0.93 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 45 L 8.44 4.03 0.00 1.57 1.67 0.69 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 46 D 8.09 4.49 0.00 2.81 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 47 G 8.01 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 48 S 8.17 4.35 0.00 4.03 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 49 K 7.76 4.75 0.00 1.68 1.68 0.00 1.62 0.00 0.00 1.76 0.00 0.00 2.77 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.43 7.81 50 E 8.47 4.99 0.00 1.87 1.71 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 1.99 2.31 0.00 51 G 8.25 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 W 8.82 5.04 0.00 3.09 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 53 V 9.30 4.75 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 0.91 0.00 0.00 0.94 0.00 0.00 54 P 0.00 3.67 0.00 0.91 0.89 0.00 2.77 0.00 0.00 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.84 0.00 55 T 8.35 3.75 4.19 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 1.15 0.00 0.00 56 A 7.58 4.01 1.11 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 0.00 0.00 57 Y 7.97 4.80 0.00 3.10 3.04 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 0.00 0.00 0.00 0.00 58 M 7.90 5.20 0.00 1.95 2.08 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.78 0.00 59 T 8.80 4.86 4.35 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 1.33 0.00 0.00 60 P 0.00 3.85 0.00 1.86 1.73 0.00 3.78 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 61 Y 7.80 4.65 0.00 2.79 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 62 K 7.09 3.37 0.00 1.44 1.31 0.00 1.76 0.00 0.00 1.55 0.00 0.00 2.95 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.13 1.21 7.81