NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4478 8.2893 120.3264 55.0958 32.9781 175.6952 2 K 3.8890 8.3920 127.3319 57.4798 34.0437 175.1445 3 A 3.6419 8.0536 120.9799 51.2103 18.8238 178.4820 4 K 3.9821 8.4515 119.3271 57.1577 32.4852 175.2397 5 E 4.2748 8.8560 126.7017 56.3510 30.7530 177.4688 6 L 4.4080 8.7647 118.3922 54.4739 41.9331 179.2934 7 R 4.2378 7.9618 112.4678 56.3793 29.7614 177.7444 8 E 4.6238 9.0619 114.3839 55.3507 31.8295 174.3588 9 K 4.0527 8.0659 122.6403 56.5585 31.1779 175.8243 10 S 4.2147 8.0082 117.5073 61.0418 63.9845 176.1801 11 V 4.0299 7.4219 121.4582 60.2246 30.0514 175.5680 12 E 4.2510 7.5534 119.1209 57.4627 31.1887 178.1594 13 E 4.8927 8.0203 117.8585 55.8863 31.2032 175.2068 14 L 4.1851 7.7609 120.0261 56.3909 42.9886 177.8055 15 N 4.2134 8.2803 115.9580 54.1312 37.5396 174.1873 16 T 3.7846 8.3091 110.2859 62.7028 65.9945 173.6640 17 E 4.1044 7.7534 122.4538 58.2369 30.0043 176.5489 18 L 4.1959 7.8051 119.4500 56.5217 41.8147 178.3981 19 L 3.7908 7.6866 117.9142 58.3286 41.6510 179.1507 20 N 4.0005 7.3818 114.4696 56.3234 38.5551 175.5361 21 L 4.3916 7.8008 119.2800 55.1851 42.3874 177.6295 22 L 4.1889 8.7544 119.2287 57.5727 41.3427 179.4706 23 R 3.8323 7.6335 119.8606 59.1263 30.2317 176.9781 24 E 4.1808 7.8007 116.8101 57.2807 30.1066 178.1645 25 Q 4.1412 8.5588 122.2510 58.5896 29.4122 178.4134 26 F 4.2813 8.4958 118.5916 60.5059 40.7453 175.5607 27 N 4.2698 8.4703 117.3745 54.0066 38.0830 178.8130 28 L 3.6957 6.0277 123.4508 58.2468 42.4912 178.8037 29 R 3.9780 8.6743 118.7555 57.9970 29.9570 177.0825 30 M 3.9426 7.9776 114.2627 57.8576 31.0438 176.3724 31 Q 4.5241 7.5745 116.1683 53.4939 34.8682 176.9424 32 A 3.6420 9.2577 123.1566 53.1741 17.5021 179.4539 33 A 4.1692 8.9551 121.9644 50.9470 19.2393 179.5422 34 S 4.4580 7.9227 111.9201 58.2617 62.2230 172.2510 35 G 3.9739 7.9941 116.4854 45.1886 0.0000 172.9165 36 Q 4.3247 8.4762 123.9284 56.7030 30.1143 176.4950 37 L 4.6368 7.8917 115.4731 56.2319 45.9950 177.5347 38 Q 4.1278 8.1868 115.9961 59.0644 28.5929 176.3173 39 Q 4.7807 7.4450 120.2024 54.7404 31.7202 174.9682 40 S 5.5891 7.6619 126.7618 56.4252 61.3347 177.2230 41 H 4.1289 8.5010 114.7437 56.6526 28.6971 173.1793 42 L 4.5312 8.3086 122.1047 57.2582 43.4145 178.9127 43 L 3.5114 6.8880 115.1234 57.8556 42.3217 178.5508 44 K 4.2160 7.7704 122.0856 57.9985 32.7864 177.8457 45 Q 4.3718 8.0578 116.7114 57.1889 29.4530 175.3087 46 V 4.2353 7.2387 121.0884 62.5724 35.8338 174.0698 47 R 4.2594 8.1547 117.3333 56.5494 29.6814 176.6227 48 R 4.2051 7.9676 113.4012 57.7628 30.0550 177.5901 49 D 4.5283 7.8635 119.7566 54.9279 39.3223 177.8128 50 V 3.5893 7.5634 120.5489 66.2276 31.1153 177.6960 51 A 3.9235 7.9804 119.9654 55.1753 18.3614 179.2661 52 R 4.1148 7.6943 116.1115 59.7105 30.1292 179.0842 53 V 3.5532 7.7305 116.9881 66.0516 31.7369 177.8301 54 K 3.9075 8.0621 118.9590 59.5005 31.9571 179.1050 55 T 3.8324 8.8542 117.4897 66.4098 68.3464 176.0263 56 L 4.1757 8.0390 123.8018 57.6160 41.8722 178.4904 57 L 3.8347 7.8433 118.8137 58.5872 42.0003 178.3911 58 N 4.4321 8.0259 115.3700 56.3111 38.9679 176.3534 59 E 4.2235 8.1627 120.2405 58.5485 29.7820 178.6818 60 K 4.3337 8.6513 119.5807 56.4281 32.6837 178.1843 61 A 4.1411 7.9517 122.6227 54.6449 19.0078 179.6891 62 G 3.8136 7.8268 105.6333 44.3432 0.0000 173.4260 63 A 4.3122 7.9805 127.0698 52.4108 19.2884 176.8661 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 8.29 4.45 0.00 2.02 1.74 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.54 0.00 2 K 8.39 3.89 0.00 2.06 1.86 0.00 1.54 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.40 1.56 7.81 3 A 8.05 3.64 1.40 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 0.00 0.00 0.00 0.00 0.00 0.00 4 K 8.45 3.98 0.00 1.72 1.80 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.82 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.44 7.81 5 E 8.86 4.27 0.00 2.03 1.61 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 2.17 2.34 0.00 6 L 8.76 4.41 0.00 1.75 1.64 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 7 R 7.96 4.24 0.00 1.79 1.96 0.00 3.32 0.00 0.00 3.27 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.58 0.00 8 E 9.06 4.62 0.00 1.90 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 0.00 2.19 2.27 0.00 9 K 8.07 4.05 0.00 1.84 1.82 0.00 1.67 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.43 1.61 7.81 10 S 8.01 4.21 0.00 3.90 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 11 V 7.42 4.03 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 0.74 0.00 0.00 0.93 0.00 0.00 12 E 7.55 4.25 0.00 2.07 2.11 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 2.27 2.56 0.00 13 E 8.02 4.89 0.00 1.92 1.87 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 2.21 2.27 0.00 14 L 7.76 4.19 0.00 1.61 1.71 0.92 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 15 N 8.28 4.21 0.00 2.85 2.96 0.00 0.00 6.15 7.22 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 16 T 8.31 3.78 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 1.19 0.00 0.00 17 E 7.75 4.10 0.00 2.24 1.94 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 2.29 2.37 0.00 18 L 7.81 4.20 0.00 1.73 1.58 0.90 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 19 L 7.69 3.79 0.00 1.61 1.54 0.85 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 20 N 7.38 4.00 0.00 2.94 2.84 0.00 0.00 7.21 7.66 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 21 L 7.80 4.39 0.00 1.98 1.66 0.92 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.75 4.19 0.00 1.78 1.68 0.73 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 23 R 7.63 3.83 0.00 1.97 1.94 0.00 3.18 0.00 0.00 3.25 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.72 0.00 24 E 7.80 4.18 0.00 2.19 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 2.40 2.27 0.00 25 Q 8.56 4.14 0.00 2.07 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 7.10 0.00 0.00 0.00 0.00 0.00 2.42 2.43 0.00 26 F 8.50 4.28 0.00 2.91 3.09 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 27 N 8.47 4.27 0.00 3.15 2.60 0.00 0.00 6.96 6.74 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 28 L 6.03 3.70 0.00 1.67 1.82 0.96 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.67 3.98 0.00 1.76 2.11 0.00 3.29 0.00 0.00 3.29 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.60 0.00 30 M 7.98 3.94 0.00 2.05 1.96 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 2.63 2.71 0.00 31 Q 7.57 4.52 0.00 1.97 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.28 0.00 0.00 0.00 0.00 0.00 2.24 2.37 0.00 32 A 9.26 3.64 1.25 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 0.00 0.00 33 A 8.96 4.17 1.28 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 34 S 7.92 4.46 0.00 3.83 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 35 G 7.99 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 0.00 0.00 0.00 36 Q 8.48 4.32 0.00 2.14 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.83 6.78 0.00 0.00 0.00 0.00 0.00 2.25 2.42 0.00 37 L 7.89 4.64 0.00 1.58 1.66 0.92 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 38 Q 8.19 4.13 0.00 2.19 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.21 6.83 0.00 0.00 0.00 0.00 0.00 2.40 2.33 0.00 39 Q 7.45 4.78 0.00 2.12 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.97 6.85 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 40 S 7.66 5.59 0.00 3.68 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 41 H 8.50 4.13 0.00 3.43 3.25 0.00 5.90 0.00 0.00 0.00 0.00 6.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 8.31 4.53 0.00 1.73 1.66 1.01 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 43 L 6.89 3.51 0.00 1.78 1.60 0.95 0.59 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 44 K 7.77 4.22 0.00 1.72 1.82 0.00 1.78 0.00 0.00 1.71 0.00 0.00 3.06 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.42 1.40 7.81 45 Q 8.06 4.37 0.00 2.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.35 0.00 46 V 7.24 4.24 2.09 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 0.83 0.00 0.00 0.93 0.00 0.00 47 R 8.15 4.26 0.00 1.80 1.98 0.00 3.24 0.00 0.00 3.29 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.62 0.00 48 R 7.97 4.21 0.00 2.08 2.35 0.00 2.99 0.00 0.00 3.22 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.56 0.00 49 D 7.86 4.53 0.00 2.93 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 50 V 7.56 3.59 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 0.99 0.00 0.00 0.96 0.00 0.00 51 A 7.98 3.92 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 52 R 7.69 4.11 0.00 2.09 2.03 0.00 3.13 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.68 0.00 53 V 7.73 3.55 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 1.10 0.00 0.00 1.01 0.00 0.00 54 K 8.06 3.91 0.00 1.94 1.90 0.00 1.57 0.00 0.00 1.64 0.00 0.00 3.03 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.43 1.53 7.81 55 T 8.85 3.83 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 56 L 8.04 4.18 0.00 1.87 1.79 0.92 0.51 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 57 L 7.84 3.83 0.00 1.64 1.82 0.92 1.22 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 8.03 4.43 0.00 2.97 3.02 0.00 0.00 7.30 7.00 0.00 0.00 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 8.16 4.22 0.00 2.29 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 2.31 2.35 0.00 60 K 8.65 4.33 0.00 1.71 1.79 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.45 7.81 61 A 7.95 4.14 1.33 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 0.00 0.00 0.00 0.00 0.00 0.00 62 G 7.83 3.81 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 0.00 0.00 0.00 63 A 7.98 4.31 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00