NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3507 8.3044 120.3281 54.7906 33.3602 174.7218 2 K 3.8794 8.5670 124.3563 55.9016 32.2294 175.0937 3 R 4.4969 8.3634 127.0404 55.2413 33.1750 175.5333 4 T 3.9985 8.4732 111.7316 63.8853 67.5331 174.3825 5 W 4.9024 8.1660 130.4259 56.0784 30.4466 174.8720 6 Q 4.1646 7.7765 125.5635 52.4348 28.3095 173.2504 7 P 3.2419 0.0000 0.0000 62.8177 32.0995 176.7897 8 N 4.5062 8.0568 120.3271 51.7946 41.2006 175.0122 9 R 3.9921 8.6252 128.7644 59.1445 30.1940 179.0422 10 R 3.8401 7.8431 118.0606 59.4349 30.3384 178.3280 11 K 3.8957 8.0815 118.7333 59.3866 31.9594 178.1368 12 R 3.9963 7.8487 118.7074 59.1324 30.1999 177.9683 13 A 4.0936 8.0673 120.1047 55.1178 18.1023 179.6339 14 K 3.9240 8.0013 117.4742 59.8263 32.4065 179.0151 15 T 4.1159 7.6123 114.7497 66.1450 68.5819 175.6189 16 H 4.8784 8.3450 114.8483 55.2522 29.4874 174.3661 17 G 4.5167 7.8904 109.3868 45.1807 0.0000 174.8759 18 F 4.1327 8.8841 119.6445 61.2972 39.3343 177.6363 19 R 4.1888 8.2818 115.2173 58.7788 30.2154 178.6180 20 A 4.1054 7.9220 120.6575 55.1807 18.5467 179.4355 21 R 3.8236 7.9756 116.1384 59.8337 30.0196 179.3086 22 M 3.9874 7.9437 117.0680 57.9119 31.8743 178.3592 23 R 4.0828 7.7251 118.1783 57.1846 30.6401 176.0257 24 T 4.5104 7.2725 113.7226 59.1894 68.7180 172.8554 25 P 4.3002 0.0000 0.0000 65.9858 30.9216 178.8654 26 G 3.6371 8.1697 105.8484 47.8517 0.0000 176.1764 27 G 3.9846 7.7992 109.4193 46.7312 0.0000 175.8811 28 R 3.9196 8.3041 120.7695 58.9930 30.0446 179.0518 29 K 4.1040 7.8148 117.5693 58.6611 31.9179 179.5888 30 V 3.5212 7.2365 117.8608 65.9232 31.4740 177.6243 31 L 3.9209 7.6120 118.2909 57.8801 41.5171 179.4100 32 K 3.8404 7.9017 119.0130 59.7854 31.9848 178.8965 33 R 3.8552 8.0232 117.8596 59.4407 29.8062 178.9336 34 R 3.8207 8.2405 118.0327 59.6895 30.0102 179.2627 35 R 3.9913 8.3969 117.6915 59.5280 29.9525 178.9769 36 Q 3.9986 7.8166 116.3573 59.0119 28.8545 178.7938 37 K 4.1364 8.7030 119.3847 57.6568 32.3661 177.7303 38 G 4.0084 8.4401 107.3140 45.5503 0.0000 173.6167 39 R 3.7432 7.2362 117.2211 55.5814 29.8908 176.2218 40 W 4.5424 9.0844 123.8771 59.1866 29.3273 176.6451 41 R 4.6855 7.9421 116.6359 54.4418 30.9903 176.2092 42 L 4.3281 8.6415 123.0836 56.6501 42.2937 177.0028 43 T 4.7403 7.5197 112.9330 60.4779 72.2594 171.6340 44 P 4.1909 0.0000 0.0000 62.5187 31.3903 176.5605 45 A 4.0937 8.5337 127.0406 52.5514 18.7695 176.7073 46 V 4.4453 7.9443 120.2204 61.9989 34.5714 172.7355 47 R 4.8572 8.5349 125.1100 54.0798 34.5138 173.6990 48 K 4.3773 8.9406 116.6368 56.5531 33.7018 176.3478 49 R 4.1959 8.7888 116.1401 55.7010 29.5448 176.0074 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 4.35 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.54 0.00 2 K 8.57 3.88 0.00 1.80 1.75 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.46 7.81 3 R 8.36 4.50 0.00 1.90 1.95 0.00 3.45 0.00 0.00 3.18 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.59 0.00 4 T 8.47 4.00 4.31 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 1.27 0.00 0.00 5 W 8.17 4.90 0.00 3.27 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 6 Q 7.78 4.16 0.00 1.85 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.82 6.60 0.00 0.00 0.00 0.00 0.00 2.19 2.21 0.00 7 P 0.00 3.24 0.00 1.82 1.84 0.00 3.37 0.00 0.00 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.23 0.00 8 N 8.06 4.51 0.00 2.60 2.51 0.00 0.00 7.22 7.65 0.00 0.00 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 R 8.63 3.99 0.00 1.89 1.99 0.00 3.18 0.00 0.00 3.26 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.71 0.00 10 R 7.84 3.84 0.00 1.86 1.90 0.00 3.18 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 11 K 8.08 3.90 0.00 1.87 1.94 0.00 1.64 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.48 1.58 7.81 12 R 7.85 4.00 0.00 2.20 2.05 0.00 3.48 0.00 0.00 3.33 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.90 0.00 13 A 8.07 4.09 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 14 K 8.00 3.92 0.00 2.08 1.84 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.14 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.52 7.81 15 T 7.61 4.12 4.17 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 0.96 0.00 0.00 16 H 8.35 4.88 0.00 3.13 3.28 0.00 5.67 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.89 4.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.88 4.13 0.00 3.19 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 19 R 8.28 4.19 0.00 1.89 2.06 0.00 3.32 0.00 0.00 3.29 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.85 0.00 20 A 7.92 4.11 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.98 3.82 0.00 1.72 1.99 0.00 3.27 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.77 0.00 22 M 7.94 3.99 0.00 1.85 2.07 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 1.98 0.00 23 R 7.73 4.08 0.00 1.97 2.04 0.00 3.22 0.00 0.00 3.15 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.00 24 T 7.27 4.51 4.23 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 1.27 0.00 0.00 25 P 0.00 4.30 0.00 2.28 2.32 0.00 3.73 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 2.07 2.05 0.00 26 G 8.17 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 0.00 0.00 0.00 27 G 7.80 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 28 R 8.30 3.92 0.00 1.96 1.95 0.00 3.09 0.00 0.00 3.24 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.81 0.00 29 K 7.81 4.10 0.00 1.93 1.84 0.00 1.67 0.00 0.00 1.56 0.00 0.00 2.88 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.56 1.57 7.81 30 V 7.24 3.52 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 1.11 0.00 0.00 0.95 0.00 0.00 31 L 7.61 3.92 0.00 1.79 1.69 0.43 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.90 3.84 0.00 2.10 1.98 0.00 1.52 0.00 0.00 1.64 0.00 0.00 3.06 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.55 7.81 33 R 8.02 3.86 0.00 2.05 1.95 0.00 3.21 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.82 0.00 34 R 8.24 3.82 0.00 1.97 2.05 0.00 3.14 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.81 0.00 35 R 8.40 3.99 0.00 2.11 2.00 0.00 3.17 0.00 0.00 3.21 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.81 0.00 36 Q 7.82 4.00 0.00 2.17 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.96 0.00 0.00 0.00 0.00 0.00 2.41 2.64 0.00 37 K 8.70 4.14 0.00 1.71 1.84 0.00 1.78 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.44 7.81 38 G 8.44 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 39 R 7.24 3.74 0.00 1.98 2.12 0.00 3.32 0.00 0.00 3.18 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.82 0.00 40 W 9.08 4.54 0.00 3.25 3.22 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.94 4.69 0.00 1.83 2.09 0.00 3.35 0.00 0.00 3.29 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.82 0.00 42 L 8.64 4.33 0.00 1.78 1.84 1.05 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.52 4.74 4.42 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 1.31 0.00 0.00 44 P 0.00 4.19 0.00 2.11 2.05 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 2.08 2.08 0.00 45 A 8.53 4.09 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.94 4.45 2.15 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 0.80 0.00 0.00 1.03 0.00 0.00 47 R 8.53 4.86 0.00 1.78 1.78 0.00 3.26 0.00 0.00 3.30 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.64 0.00 48 K 8.94 4.38 0.00 1.79 1.62 0.00 1.41 0.00 0.00 1.76 0.00 0.00 3.05 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.29 1.45 7.81 49 R 8.79 4.20 0.00 1.86 1.88 0.00 3.11 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.64 0.00