NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4542 8.3049 120.3231 54.8825 32.5731 175.0038 2 V 3.5751 8.2270 118.0616 59.1607 32.2794 174.6050 3 S 4.6535 8.4940 118.5771 56.3550 65.1255 173.6871 4 R 3.9765 8.7578 126.4247 58.7141 30.1924 176.2257 5 D 4.7649 7.8582 116.6200 53.1045 42.5388 176.5885 6 Q 4.6395 8.3636 124.1213 55.0988 29.0232 175.3369 7 A 4.2187 7.8513 121.3897 54.0336 19.6572 177.6318 8 H 4.7716 7.9602 112.1884 53.9225 31.3626 173.4927 9 L 4.3191 8.5190 124.5353 54.5092 42.6979 175.0858 10 G 3.1846 8.5052 107.9625 44.6309 0.0000 171.2819 11 P 4.4988 0.0000 0.0000 62.3721 33.0504 176.9530 12 K 4.5652 8.1363 117.1297 56.4767 33.6596 175.8938 13 Y 4.8148 8.7124 119.9834 56.0625 41.5762 175.2795 14 V 4.3990 8.9417 121.6165 59.7940 35.6063 172.6555 15 G 3.7535 8.4690 113.5270 44.9995 0.0000 172.8724 16 L 4.6976 7.8345 124.5855 53.0803 43.8900 176.9711 17 W 3.9253 8.6493 126.7435 58.4667 29.0388 172.6844 18 D 4.3378 8.3299 111.0049 54.7529 39.1155 172.5659 19 F 4.5459 8.1708 119.0413 56.3807 40.9279 174.9895 20 K 4.5028 8.1881 125.6854 55.0742 33.7230 175.7324 21 S 4.7856 8.2437 120.0564 57.1082 65.1664 174.4316 22 R 4.4429 8.5099 117.5996 56.4812 31.7465 176.8720 23 T 4.3173 7.4661 107.8799 60.3739 70.3945 175.2054 24 D 4.2725 8.4806 121.9310 57.0176 41.8177 177.9680 25 E 2.5400 8.0272 116.8904 58.0881 29.3829 176.2066 26 E 4.6527 7.1195 115.8090 54.0423 33.1206 175.7157 27 L 4.4252 8.1652 121.6270 53.7018 43.4557 177.0496 28 S 4.8999 8.3634 120.0531 56.2354 60.8722 172.8423 29 F 4.7575 7.8109 121.4868 57.2945 43.3533 174.3599 30 R 4.6890 8.7338 117.4454 54.5671 32.1651 175.2216 31 A 4.4300 8.5328 121.6286 52.7838 18.7421 177.0943 32 G 4.0643 9.1595 106.8657 45.6158 0.0000 174.1343 33 D 4.6483 7.2435 119.0425 53.8905 41.6479 176.1940 34 V 4.3319 8.1019 116.3434 60.5531 33.7610 174.9286 35 F 5.2042 8.0068 117.8067 56.0815 41.9554 172.3345 36 H 5.4169 8.7261 117.9523 54.3700 33.3769 172.6593 37 V 4.8872 8.0832 115.8714 60.4993 31.7333 175.9273 38 A 4.5480 8.9017 126.1201 53.4353 20.5496 177.6543 39 R 4.6939 8.0232 113.4183 54.5272 34.9299 174.5695 40 K 5.0062 8.8723 123.0114 55.5539 33.7624 175.1057 41 E 4.5888 7.8888 125.4725 53.6383 31.9226 175.8417 42 E 3.7543 8.3243 120.5406 58.7099 29.4307 177.4202 43 Q 3.8788 6.9680 118.1423 55.8660 29.7578 175.0541 44 W 5.1654 7.1210 115.9230 54.8686 33.7393 173.8305 45 W 5.1178 8.6190 120.2022 55.0947 31.3471 175.3516 46 W 5.0995 9.5630 124.1312 55.9033 30.2172 175.3795 47 A 5.2676 9.1915 125.2615 50.4999 22.7575 174.9599 48 T 4.7683 8.6596 116.0313 61.6658 72.3059 173.4440 49 L 4.3844 8.9154 128.1735 54.4493 42.4284 176.3608 50 L 5.2053 7.6600 126.2202 52.6618 44.3857 176.5024 51 D 4.6890 9.0600 122.0607 52.4415 40.4680 177.0311 52 E 3.8696 8.7161 116.2909 59.2127 29.3908 178.1007 53 A 4.0810 8.0623 121.4523 53.0081 18.7098 178.1205 54 G 4.0750 8.3212 103.6366 45.2490 0.0000 174.6426 55 G 3.6314 8.2605 109.6719 44.8946 0.0000 173.1296 56 A 4.3086 8.5263 127.0351 53.0569 18.5247 176.0075 57 V 4.4060 7.8365 117.7779 63.1343 36.1784 174.4533 58 A 4.9071 8.7848 121.8229 50.7874 21.3256 175.2432 59 Q 4.7988 8.7569 117.8980 53.8998 33.1180 175.2375 60 G 4.0857 7.7690 107.8109 46.6337 0.0000 170.7460 61 Y 5.2238 6.8897 116.4462 55.6701 40.9898 175.0705 62 V 4.5017 8.7480 114.7113 59.2165 36.8806 172.3822 63 P 4.9995 0.0000 0.0000 62.7286 32.5180 177.2185 64 H 4.3309 9.6737 116.0762 58.8570 27.9739 177.0301 65 N 4.0233 8.3337 118.4996 56.1171 38.7243 175.2278 66 Y 4.2397 8.1263 120.8467 58.2521 39.7188 174.6344 67 L 5.1927 7.4026 117.4196 53.2840 42.7872 175.3815 68 A 4.9986 8.3538 123.1464 49.7846 21.8664 175.8304 69 E 3.4001 8.6724 118.7814 56.3073 30.6198 177.2549 70 R 4.4073 7.5067 121.0894 53.5770 30.0720 174.8577 71 E 3.9100 8.1951 121.1238 56.1820 30.5131 177.5287 72 T 3.9811 8.4010 117.6830 64.1284 68.4387 174.1283 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 4.45 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.62 0.00 2 V 8.23 3.58 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 0.74 0.00 0.00 0.92 0.00 0.00 3 S 8.49 4.65 0.00 3.93 3.84 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 4 R 8.76 3.98 0.00 1.77 1.99 0.00 3.27 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.71 0.00 5 D 7.86 4.76 0.00 2.71 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 8.36 4.64 0.00 1.96 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.10 0.00 0.00 0.00 0.00 0.00 2.22 2.31 0.00 7 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 8 H 7.96 4.77 0.00 3.07 3.23 0.00 5.89 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 L 8.52 4.32 0.00 1.66 1.63 0.93 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 10 G 8.51 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.50 0.00 2.15 2.01 0.00 3.85 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.87 0.00 12 K 8.14 4.57 0.00 1.68 1.61 0.00 1.47 0.00 0.00 1.77 0.00 0.00 2.89 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.47 1.50 7.81 13 Y 8.71 4.81 0.00 2.46 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 14 V 8.94 4.40 1.92 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 0.65 0.00 0.00 1.04 0.00 0.00 15 G 8.47 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 0.00 0.00 0.00 16 L 7.83 4.70 0.00 1.88 1.93 1.10 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 17 W 8.65 3.93 0.00 2.93 3.16 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 0.00 18 D 8.33 4.34 0.00 2.73 2.48 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 19 F 8.17 4.55 0.00 3.55 3.20 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 20 K 8.19 4.50 0.00 1.46 1.59 0.00 1.79 0.00 0.00 1.70 0.00 0.00 2.80 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.21 1.25 7.81 21 S 8.24 4.79 0.00 3.87 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 22 R 8.51 4.44 0.00 1.72 1.90 0.00 3.14 0.00 0.00 3.24 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.51 0.00 23 T 7.47 4.32 4.15 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 1.17 0.00 0.00 24 D 8.48 4.27 0.00 2.77 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 25 E 8.03 2.54 0.00 1.63 1.96 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 2.13 2.00 0.00 26 E 7.12 4.65 0.00 1.75 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 1.84 1.98 0.00 27 L 8.17 4.43 0.00 1.61 1.59 0.73 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 28 S 8.36 4.90 0.00 3.74 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 29 F 7.81 4.76 0.00 2.94 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 30 R 8.73 4.69 0.00 2.01 2.15 0.00 3.03 0.00 0.00 3.38 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.74 0.00 31 A 8.53 4.43 1.37 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 32 G 9.16 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.24 4.65 0.00 2.94 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.10 4.33 1.97 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 0.76 0.00 0.00 0.91 0.00 0.00 35 F 8.01 5.20 0.00 3.18 3.10 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 36 H 8.73 5.42 0.00 3.44 3.24 0.00 5.77 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 V 8.08 4.89 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.75 0.00 0.00 38 A 8.90 4.55 1.35 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 39 R 8.02 4.69 0.00 1.25 1.51 0.00 3.03 0.00 0.00 3.27 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.99 0.00 40 K 8.87 5.01 0.00 2.04 2.17 0.00 1.68 0.00 0.00 1.76 0.00 0.00 2.71 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.40 1.47 7.81 41 E 7.89 4.59 0.00 2.11 1.81 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 2.10 2.11 0.00 42 E 8.32 3.75 0.00 1.95 1.91 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 2.08 2.11 0.00 43 Q 6.97 3.88 0.00 1.37 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.51 0.00 0.00 0.00 0.00 0.00 1.98 2.00 0.00 44 W 7.12 5.17 0.00 3.21 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 45 W 8.62 5.12 0.00 3.74 3.02 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 46 W 9.56 5.10 0.00 3.65 3.30 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 47 A 9.19 5.27 1.14 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 0.00 0.00 48 T 8.66 4.77 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 1.34 0.00 0.00 49 L 8.92 4.38 0.00 1.52 1.34 0.01 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 50 L 7.66 5.21 0.00 1.57 1.68 1.01 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 51 D 9.06 4.69 0.00 2.89 2.89 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 52 E 8.72 3.87 0.00 2.11 2.16 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 2.31 2.33 0.00 53 A 8.06 4.08 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 54 G 8.32 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 55 G 8.26 3.63 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 0.00 0.00 0.00 0.00 0.00 0.00 56 A 8.53 4.31 1.31 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 0.00 0.00 0.00 57 V 7.84 4.41 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 1.07 0.00 0.00 58 A 8.78 4.91 1.48 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 0.00 0.00 59 Q 8.76 4.80 0.00 1.98 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.84 7.04 0.00 0.00 0.00 0.00 0.00 2.34 2.41 0.00 60 G 7.77 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 61 Y 6.89 5.22 0.00 2.72 1.76 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 62 V 8.75 4.50 1.96 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 0.51 0.00 0.00 0.92 0.00 0.00 63 P 0.00 5.00 0.00 2.42 2.38 0.00 3.54 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.93 0.00 64 H 9.67 4.33 0.00 3.30 3.39 0.00 5.46 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 65 N 8.33 4.02 0.00 2.76 2.95 0.00 0.00 6.84 7.52 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 66 Y 8.13 4.24 0.00 2.94 2.99 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 67 L 7.40 5.19 0.00 2.33 2.14 1.19 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 68 A 8.35 5.00 1.22 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 0.00 0.00 69 E 8.67 3.40 0.00 1.16 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.11 0.00 70 R 7.51 4.41 0.00 1.64 1.72 0.00 3.23 0.00 0.00 3.14 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.57 0.00 71 E 8.20 3.91 0.00 1.87 1.82 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 2.23 2.20 0.00 72 T 8.40 3.98 4.21 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 1.18 0.00 0.00