NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.2861 8.2601 123.5802 52.0816 19.8979 175.9367 5 A 4.5821 8.1531 124.3628 50.2202 22.8233 174.6302 6 D 4.6844 9.1171 122.4186 53.4483 40.5434 175.4922 7 T 4.1407 7.4254 116.6170 62.1375 69.8368 173.6529 8 P 4.3837 0.0000 0.0000 63.1538 31.9272 175.3380 9 T 4.6055 8.1145 110.1035 59.7891 70.6482 173.8170 10 A 4.1895 8.5064 127.5934 52.1600 19.4186 176.9430 11 C 5.0783 8.7774 119.1854 55.2041 44.2979 174.1358 12 C 4.8256 8.2283 117.3332 55.4674 41.6537 174.2323 13 F 4.4186 8.5501 122.5828 57.5779 39.9400 175.5944 14 S 4.3845 7.3214 113.0701 57.1030 65.4745 172.9156 15 Y 5.0703 7.9728 118.1683 55.9965 41.0722 175.6510 16 T 4.1040 8.5834 118.0957 63.1067 68.1262 173.5930 17 S 4.6168 8.6208 120.8982 60.1408 64.2941 175.3747 18 R 3.9912 7.7815 119.1555 55.0998 30.2519 176.1237 19 Q 2.0000 8.1082 123.9839 55.7902 29.1618 176.1430 20 I 3.8204 6.7765 125.7932 60.0130 38.0888 173.8572 21 P 3.8394 0.0000 0.0000 62.7604 31.7181 176.9513 22 Q 3.7853 8.6607 124.6187 58.8486 29.0911 177.1544 23 N 4.5886 7.6090 112.5811 53.8940 37.8908 175.6199 24 F 4.7898 7.9739 119.0286 59.9389 39.6701 176.2811 25 I 4.2260 7.1595 118.5895 62.2183 37.2954 175.4919 26 A 4.6753 8.9037 124.2900 51.1149 20.6940 175.0294 27 D 4.6436 7.6573 114.7553 54.4376 44.5433 173.9877 28 Y 5.1189 8.1578 118.8669 56.1777 41.6222 173.7887 29 F 3.9961 8.1131 116.1786 56.0215 43.7379 173.8960 30 E 4.7007 8.4172 123.5560 55.4740 30.9338 175.5666 31 T 4.4001 8.3159 114.7421 60.3729 70.7010 174.7103 32 S 4.1896 7.8634 118.6854 58.5979 62.8541 175.3414 33 S 4.4075 8.4437 119.2646 59.8555 63.1597 174.9971 34 Q 4.1664 8.3537 120.2733 57.7777 28.8742 175.9213 35 C 4.5310 7.6792 115.5857 56.4276 40.7888 174.0814 36 S 4.1198 8.5762 117.0121 60.4222 62.9968 174.6246 37 K 4.6344 7.3719 118.1200 53.4955 34.4002 174.0620 38 P 4.4687 0.0000 0.0000 62.8676 32.1159 175.5901 39 G 4.1679 7.6721 105.5781 46.1130 0.0000 172.3354 40 V 4.8296 8.1263 118.8803 60.8300 35.2100 174.2497 41 I 4.8469 8.6301 127.3827 59.5855 39.7536 174.9943 42 F 4.9557 9.1605 126.6004 57.0065 40.6983 174.4157 43 L 5.3892 9.0654 124.3869 53.7908 44.5814 175.9656 44 T 4.9879 8.4899 116.2789 59.8621 71.3552 175.6471 45 K 3.9806 8.9921 121.4179 59.7963 32.0265 179.1127 46 R 4.0202 7.5806 115.9543 57.6623 30.1945 177.5507 47 S 4.5598 8.1224 112.9692 57.7493 61.5479 169.1725 48 R 4.1375 7.8996 119.4675 57.1129 31.1432 175.2705 49 Q 5.2176 8.7125 120.4780 54.2560 31.2456 175.0411 50 V 4.5772 8.8601 124.2950 61.0578 34.5864 174.0519 51 C 5.1886 9.0115 125.1168 57.1179 36.0721 172.4275 52 A 5.2415 8.9300 123.7279 50.1420 23.0295 174.8055 53 D 3.6101 8.3104 119.9237 53.0208 41.8094 175.7052 54 P 4.2216 0.0000 0.0000 64.6020 31.8656 177.5750 55 S 4.0725 8.4845 114.6424 61.1785 63.1090 174.6063 56 E 4.0804 7.6478 121.8319 55.2883 30.0238 176.3889 57 E 3.8919 9.1864 127.4337 59.5983 29.5477 179.0259 58 W 4.3140 8.0678 115.6391 59.1329 28.2259 178.8402 59 V 3.0265 6.7407 113.5324 64.1266 30.9267 178.0222 60 Q 3.9635 7.8777 117.3878 59.0760 28.5121 179.3864 61 K 3.9425 8.0251 120.0178 59.9377 32.0939 178.4398 62 Y 4.0473 8.1205 115.6047 61.0793 38.0038 178.3853 63 V 3.1381 8.8290 120.0838 65.6360 31.5413 177.6056 64 S 3.9280 8.1249 112.6540 62.0004 62.2346 176.1333 65 D 4.3176 8.7406 121.3552 57.5999 40.3245 179.1917 66 L 4.0994 7.4268 119.8466 56.8834 41.7238 179.0034 67 E 4.0926 7.8787 117.1965 59.4657 29.6265 178.5527 68 L 4.0770 7.8154 118.0216 57.9889 42.1321 177.6564 69 S 4.2792 8.2922 117.1927 58.7121 62.8315 173.9624 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 4 A 8.26 4.29 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 A 8.15 4.58 1.20 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 0.00 0.00 6 D 9.12 4.68 0.00 2.65 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 7 T 7.43 4.14 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 1.17 0.00 0.00 8 P 0.00 4.38 0.00 2.16 2.05 0.00 3.71 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.94 0.00 9 T 8.11 4.61 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 1.23 0.00 0.00 10 A 8.51 4.19 1.19 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 11 C 8.78 5.08 0.00 2.62 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 12 C 8.23 4.83 0.00 2.82 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 13 F 8.55 4.42 0.00 3.03 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 14 S 7.32 4.38 0.00 3.90 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 15 Y 7.97 5.07 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 16 T 8.58 4.10 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 17 S 8.62 4.62 0.00 3.93 3.92 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 18 R 7.78 3.99 0.00 1.73 1.78 0.00 3.21 0.00 0.00 3.14 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 19 Q 8.11 2.00 0.00 0.93 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.55 6.94 0.00 0.00 0.00 0.00 0.00 1.75 1.16 0.00 20 I 6.78 3.82 1.89 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.56 1.11 0.00 0.00 21 P 0.00 3.84 0.00 0.49 1.33 0.00 3.56 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 1.93 0.00 22 Q 8.66 3.79 0.00 1.18 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.99 0.00 0.00 0.00 0.00 0.00 2.08 1.84 0.00 23 N 7.61 4.59 0.00 2.84 2.82 0.00 0.00 6.02 7.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 F 7.97 4.79 0.00 3.24 3.03 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 25 I 7.16 4.23 1.90 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.86 1.17 0.00 0.00 26 A 8.90 4.68 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 27 D 7.66 4.64 0.00 2.76 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 28 Y 8.16 5.12 0.00 2.61 2.82 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 29 F 8.11 4.00 0.00 2.73 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 30 E 8.42 4.70 0.00 1.98 1.78 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 2.22 2.43 0.00 31 T 8.32 4.40 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 1.19 0.00 0.00 32 S 7.86 4.19 0.00 3.88 3.74 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 33 S 8.44 4.41 0.00 4.01 3.95 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.35 4.17 0.00 2.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.95 0.00 0.00 0.00 0.00 0.00 2.38 2.31 0.00 35 C 7.68 4.53 0.00 3.09 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 36 S 8.58 4.12 0.00 4.04 4.08 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 0.00 0.00 0.00 37 K 7.37 4.63 0.00 1.73 1.80 0.00 1.80 0.00 0.00 1.78 0.00 0.00 3.03 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.21 1.34 7.81 38 P 0.00 4.47 0.00 2.03 1.96 0.00 3.82 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 39 G 7.67 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 0.00 0.00 0.00 0.00 40 V 8.13 4.83 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 0.40 0.00 0.00 0.80 0.00 0.00 41 I 8.63 4.85 1.94 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.16 1.02 0.00 0.00 42 F 9.16 4.96 0.00 3.22 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 43 L 9.07 5.39 0.00 2.14 1.73 1.11 0.73 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 44 T 8.49 4.99 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 1.37 0.00 0.00 45 K 8.99 3.98 0.00 1.79 1.96 0.00 1.86 0.00 0.00 1.89 0.00 0.00 3.17 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.54 1.53 7.81 46 R 7.58 4.02 0.00 1.74 1.97 0.00 3.27 0.00 0.00 3.16 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 47 S 8.12 4.56 0.00 3.99 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 0.00 48 R 7.90 4.14 0.00 1.82 1.95 0.00 3.26 0.00 0.00 3.37 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.66 0.00 49 Q 8.71 5.22 0.00 1.96 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.68 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 50 V 8.86 4.58 2.38 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 1.21 0.00 0.00 1.09 0.00 0.00 51 C 9.01 5.19 0.00 3.05 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 52 A 8.93 5.24 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.31 3.61 0.00 1.96 2.22 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 54 P 0.00 4.22 0.00 1.96 1.96 0.00 3.46 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.95 0.00 55 S 8.48 4.07 0.00 4.04 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 56 E 7.65 4.08 0.00 1.98 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 2.70 2.42 0.00 57 E 9.19 3.89 0.00 2.10 2.05 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 2.43 2.42 0.00 58 W 8.07 4.31 0.00 3.43 3.25 0.00 0.00 0.00 0.00 0.00 0.00 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 V 6.74 3.03 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 -0.50 0.00 0.00 0.75 0.00 0.00 60 Q 7.88 3.96 0.00 2.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.91 0.00 0.00 0.00 0.00 0.00 2.40 2.35 0.00 61 K 8.03 3.94 0.00 2.06 2.07 0.00 1.69 0.00 0.00 1.83 0.00 0.00 3.13 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.48 1.71 7.81 62 Y 8.12 4.05 0.00 3.16 3.03 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 63 V 8.83 3.14 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 0.43 0.00 0.00 0.76 0.00 0.00 64 S 8.12 3.93 0.00 3.89 4.08 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 0.00 0.00 0.00 65 D 8.74 4.32 0.00 2.87 2.63 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 66 L 7.43 4.10 0.00 1.68 1.69 1.01 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 67 E 7.88 4.09 0.00 2.04 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 2.28 2.36 0.00 68 L 7.82 4.08 0.00 1.57 1.73 0.90 1.00 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 69 S 8.29 4.28 0.00 3.99 3.96 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