NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4376 8.3049 120.3272 55.5070 32.5488 173.6177 2 K 4.0094 8.2663 121.8054 56.7416 34.6777 176.5758 3 A 4.4786 8.5595 120.1106 52.6563 20.7933 178.5071 4 K 4.0515 9.3231 127.1292 58.5893 33.2894 177.4550 5 E 3.9495 8.3285 117.6024 59.3641 29.5482 178.2779 6 L 4.0226 7.7310 118.3652 57.3350 41.7558 177.5385 7 R 4.2781 8.0420 116.3448 56.0288 30.8252 174.4190 8 E 4.6034 8.6530 127.3710 56.1243 35.8061 178.6942 9 K 4.2683 6.3407 121.7653 55.9552 33.7972 175.3332 10 S 4.5820 8.3698 112.4935 57.7638 63.8477 174.3060 11 V 3.9283 7.6039 119.8991 62.1964 32.0006 176.2572 12 E 4.0657 8.8408 127.7674 57.9287 29.9126 177.7416 13 E 3.9206 7.8410 119.2679 60.0084 29.5685 178.1571 14 L 4.0492 7.9785 116.2473 57.7030 42.1398 177.1708 15 N 5.4687 8.0413 117.8299 53.4131 38.4031 174.6725 16 T 4.6990 7.4852 108.0540 61.5714 68.9725 174.6943 17 E 4.0805 8.4440 120.1908 58.5973 29.6925 179.2262 18 L 3.9331 7.9786 118.9780 57.6238 42.1265 176.9926 19 L 4.0339 7.8631 121.6776 55.5995 42.1754 176.2824 20 N 4.1207 8.8923 120.7805 54.1029 36.6613 174.3543 21 L 4.7729 7.9406 115.2690 53.9776 43.5703 177.3953 22 L 4.7558 7.6995 117.5516 54.8503 43.6892 177.9126 23 R 3.2216 8.1311 118.4026 59.4341 29.1807 177.8960 24 E 4.0448 8.2930 118.0629 59.4524 29.7577 178.9218 25 Q 4.0405 8.4398 117.6477 59.3793 28.2091 178.5050 26 F 3.9334 8.1528 118.9526 61.1359 39.1859 176.9190 27 N 4.4951 8.1298 115.1801 56.2996 38.0749 178.6086 28 L 4.3943 7.4931 117.8701 55.1709 40.9712 178.3315 29 R 4.2654 8.7923 117.5210 56.4382 30.3028 176.5443 30 M 4.2839 7.7314 119.0270 54.1498 31.9784 176.6850 31 Q 4.0659 8.3241 124.0304 56.5724 29.4906 177.2970 32 A 3.6377 8.4563 121.2752 52.8887 15.9233 179.1247 33 A 3.6318 6.9134 112.3654 53.9176 15.4800 175.4249 34 S 4.6112 8.9901 117.3224 56.8455 65.5270 172.9795 35 G 3.1871 8.7761 116.8215 45.1279 0.0000 173.1295 36 Q 4.1762 7.7899 120.6530 55.4210 28.1909 174.3220 37 L 4.7420 8.4021 122.1727 56.0681 45.3656 175.9031 38 Q 4.5869 7.4352 116.6520 55.9990 34.1135 178.2612 39 Q 4.3115 8.8863 122.6306 56.7116 26.9111 176.5202 40 S 4.4306 7.5262 117.9847 58.0019 62.3365 175.4062 41 H 4.6662 7.7279 122.2311 56.3898 28.4298 176.1248 42 L 4.4391 7.3577 125.5185 53.5814 40.8555 176.5777 43 L 4.6574 6.9929 118.1836 52.3920 45.0434 177.4980 44 K 4.1721 8.4445 122.7721 56.3097 30.8751 175.9534 45 Q 4.5100 8.3377 125.6446 56.6191 31.3864 178.8061 46 V 3.6252 7.7933 117.0180 66.0234 31.4558 178.1526 47 R 3.9352 7.8472 116.0825 59.2854 30.0788 178.6560 48 R 4.0092 7.9346 117.9288 59.1733 30.4408 177.7943 49 D 4.2351 7.7522 117.1769 56.8210 40.9646 178.0882 50 V 3.4032 7.6118 118.1452 67.5548 32.1915 176.6517 51 A 4.2225 7.8451 123.1525 52.5466 19.1029 174.6720 52 R 4.1048 8.2931 110.6473 58.0426 29.1172 178.8511 53 V 3.6862 7.4954 118.5928 64.5192 31.9863 177.9899 54 K 4.0572 7.7512 120.7664 58.7322 32.4261 176.5223 55 T 4.4360 7.4268 115.1645 63.2716 70.8531 173.7254 56 L 4.4776 8.5791 124.1965 56.9981 40.8978 176.1425 57 L 3.8920 7.8194 118.9313 58.7023 41.8832 178.5945 58 N 4.3175 8.1187 115.8820 56.4904 38.9589 176.1762 59 E 3.9405 8.2117 119.7285 59.8227 29.3335 179.5487 60 K 3.9571 8.1439 116.5210 59.6403 32.4197 178.2901 61 A 3.9418 8.8041 121.1658 53.7199 19.5265 181.1967 62 G 4.0747 6.7871 103.8967 43.8732 0.0000 173.6042 63 A 4.1436 8.8161 128.7353 52.2040 18.3389 177.5952 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 4.44 0.00 2.03 2.04 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.77 2.48 0.00 2 K 8.27 4.01 0.00 1.80 1.65 0.00 1.58 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.38 1.56 7.81 3 A 8.56 4.48 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.32 4.05 0.00 1.85 1.82 0.00 1.63 0.00 0.00 1.82 0.00 0.00 3.01 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.51 1.52 7.81 5 E 8.33 3.95 0.00 2.08 2.03 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 2.32 2.30 0.00 6 L 7.73 4.02 0.00 1.81 1.74 1.03 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 7 R 8.04 4.28 0.00 1.91 1.97 0.00 3.11 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.56 0.00 8 E 8.65 4.60 0.00 2.03 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 0.00 2.26 2.41 0.00 9 K 6.34 4.27 0.00 1.69 1.80 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.74 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.45 1.37 7.81 10 S 8.37 4.58 0.00 3.80 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 11 V 7.60 3.93 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 0.94 0.00 0.00 0.93 0.00 0.00 12 E 8.84 4.07 0.00 2.04 1.93 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 2.38 2.31 0.00 13 E 7.84 3.92 0.00 1.89 1.99 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 2.33 2.36 0.00 14 L 7.98 4.05 0.00 1.67 1.74 1.04 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 15 N 8.04 5.47 0.00 2.63 3.04 0.00 0.00 6.84 7.28 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 16 T 7.49 4.70 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 1.29 0.00 0.00 17 E 8.44 4.08 0.00 2.17 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 2.38 2.31 0.00 18 L 7.98 3.93 0.00 1.70 1.84 0.95 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 19 L 7.86 4.03 0.00 1.75 1.54 0.89 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 20 N 8.89 4.12 0.00 2.86 2.86 0.00 0.00 6.94 7.85 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 21 L 7.94 4.77 0.00 1.80 1.65 0.97 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 22 L 7.70 4.76 0.00 2.04 2.16 1.03 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.13 3.22 0.00 1.58 1.85 0.00 2.98 0.00 0.00 3.15 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.51 0.00 24 E 8.29 4.04 0.00 2.10 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 2.42 2.39 0.00 25 Q 8.44 4.04 0.00 2.26 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.71 0.00 0.00 0.00 0.00 0.00 2.15 2.22 0.00 26 F 8.15 3.93 0.00 3.13 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 27 N 8.13 4.50 0.00 2.79 2.84 0.00 0.00 7.09 6.40 0.00 0.00 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 7.49 4.39 0.00 1.69 1.70 0.94 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.79 4.27 0.00 1.81 1.90 0.00 3.03 0.00 0.00 3.03 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.75 0.00 30 M 7.73 4.28 0.00 1.99 2.02 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.62 0.00 31 Q 8.32 4.07 0.00 2.07 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 5.90 0.00 0.00 0.00 0.00 0.00 2.44 2.30 0.00 32 A 8.46 3.64 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 33 A 6.91 3.63 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.99 4.61 0.00 3.82 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 35 G 8.78 3.19 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 0.00 0.00 0.00 0.00 36 Q 7.79 4.18 0.00 2.04 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 37 L 8.40 4.74 0.00 1.55 1.61 0.93 0.74 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 38 Q 7.44 4.59 0.00 2.03 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.63 7.36 0.00 0.00 0.00 0.00 0.00 2.27 2.33 0.00 39 Q 8.89 4.31 0.00 2.05 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 7.70 0.00 0.00 0.00 0.00 0.00 2.37 2.29 0.00 40 S 7.53 4.43 0.00 3.84 3.82 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.73 4.67 0.00 3.09 3.25 0.00 5.96 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.36 4.44 0.00 1.67 1.61 0.91 1.01 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 43 L 6.99 4.66 0.00 1.61 1.53 0.93 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.44 4.17 0.00 1.69 1.74 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.40 1.44 7.81 45 Q 8.34 4.51 0.00 2.15 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.88 6.71 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 46 V 7.79 3.63 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 1.08 0.00 0.00 0.93 0.00 0.00 47 R 7.85 3.94 0.00 1.80 1.96 0.00 3.38 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.60 0.00 48 R 7.93 4.01 0.00 1.87 1.92 0.00 3.17 0.00 0.00 3.26 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 49 D 7.75 4.24 0.00 2.96 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.61 3.40 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 0.88 0.00 0.00 0.98 0.00 0.00 51 A 7.85 4.22 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.29 4.10 0.00 2.05 1.95 0.00 3.13 0.00 0.00 3.39 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.60 0.00 53 V 7.50 3.69 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 0.81 0.00 0.00 0.93 0.00 0.00 54 K 7.75 4.06 0.00 2.01 1.88 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.06 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.46 7.81 55 T 7.43 4.44 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56 L 8.58 4.48 0.00 1.96 1.82 0.95 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 0.00 0.00 0.00 0.00 0.00 0.00 57 L 7.82 3.89 0.00 1.75 1.69 0.92 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 58 N 8.12 4.32 0.00 2.87 2.93 0.00 0.00 7.01 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 59 E 8.21 3.94 0.00 2.19 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 2.41 2.44 0.00 60 K 8.14 3.96 0.00 1.71 1.86 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.09 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.47 1.68 7.81 61 A 8.80 3.94 1.23 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 0.00 0.00 62 G 6.79 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 0.00 0.00 0.00 63 A 8.82 4.14 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00