NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4338 8.3049 120.3269 54.6324 33.6903 175.4243 2 K 4.0258 8.3041 118.9386 56.8049 32.2986 175.6416 3 S 4.6386 10.1373 122.0207 58.2592 64.8483 173.8935 4 T 3.7265 8.0093 117.8056 66.0356 67.9263 174.4951 5 G 3.6577 8.7307 117.6193 45.9994 0.0000 171.7626 6 I 4.2653 7.2567 116.5952 58.8801 40.2953 174.7017 7 V 4.0090 8.1969 127.0351 61.5336 31.3429 174.8822 8 R 4.4236 8.3029 128.3138 54.6245 31.1330 175.8768 9 K 4.1487 8.4556 124.4005 56.3582 33.6552 176.3826 10 V 4.1844 8.2144 121.5480 61.6055 32.4621 174.4639 11 D 4.9850 8.1812 130.8845 53.4917 42.7399 177.4937 12 E 4.5082 8.4659 115.7092 56.9960 28.7841 176.0459 13 L 4.8263 8.5040 123.5897 54.0498 44.5798 178.1842 14 G 4.8929 8.6035 127.0700 46.8152 0.0000 172.6175 15 R 4.7517 7.4033 114.6046 54.1914 32.5532 174.9892 16 V 4.4930 7.8673 110.3415 60.2023 34.6314 174.2201 17 V 4.5849 8.1902 113.2062 60.5071 35.3193 174.3261 18 I 4.5314 7.9454 120.4321 58.6449 39.6127 174.7847 19 P 4.2973 0.0000 0.0000 62.8974 33.0086 177.1311 20 I 3.6593 8.4515 121.1179 64.4205 37.8706 178.1022 21 E 3.9570 8.1189 117.7683 59.4838 29.3688 179.0199 22 L 3.9784 7.8183 119.5334 57.3457 41.5927 179.1092 23 R 3.8704 8.3662 117.9907 59.5432 30.3185 178.2777 24 R 4.0498 8.3018 118.6955 59.7573 29.8723 178.6477 25 T 3.9615 7.8049 114.7049 66.2269 68.4467 176.3027 26 L 4.1374 8.0192 120.9959 56.2053 42.0869 178.0761 27 G 3.8640 7.7588 104.5121 46.9924 0.0000 172.3671 28 I 4.5899 7.6627 111.1949 58.3266 40.6950 174.2712 29 A 4.4699 8.8997 124.2798 51.0266 19.6720 177.7793 30 E 4.1457 8.7602 118.7109 59.2995 29.5866 179.3427 31 K 4.5877 7.6329 116.4250 56.1534 33.0259 176.4742 32 D 4.6399 7.8549 120.4749 53.6304 43.2559 173.8706 33 A 4.8406 8.9414 118.6772 50.4162 22.3910 175.5359 34 L 4.8067 8.5351 121.5061 52.7579 44.5145 176.0983 35 E 4.2103 8.8268 125.0734 55.8319 30.2815 175.3201 36 I 4.5899 8.2846 128.9203 60.6924 38.1006 174.9786 37 Y 4.9278 8.9233 127.7366 55.9715 42.5176 174.7734 38 V 4.4090 7.2909 117.4965 60.4897 34.2314 176.2799 39 D 4.3311 8.9248 121.8006 53.6356 41.1838 172.8202 40 D 4.6926 8.0224 123.0863 53.6954 41.1216 173.5703 41 E 4.5834 7.7986 115.2338 55.6120 32.0110 175.0990 42 K 4.5704 8.3338 120.3888 54.9838 34.6795 174.5407 43 I 5.0208 7.9440 119.0610 59.8181 40.8871 175.5392 44 I 4.4112 9.3586 127.8749 59.7441 39.4648 174.5386 45 L 5.1345 8.5583 127.8409 53.3502 43.2225 176.7827 46 K 4.4676 8.7969 125.0347 54.8134 35.3176 175.7413 47 K 4.5356 8.1353 120.4534 55.9350 33.6102 176.6537 48 Y 4.5039 7.7446 118.4971 57.5917 38.3534 176.1624 49 K 4.5780 8.3258 118.8841 55.0301 36.6281 174.9798 50 P 4.5548 0.0000 0.0000 62.3944 29.5217 176.1815 51 N 4.8153 7.7990 115.7197 52.5009 40.3151 174.2113 52 M 4.7507 8.1539 122.7223 53.0500 35.1450 174.8479 53 T 3.9787 8.3025 113.3327 62.9588 69.3325 173.9144 54 C 3.9208 9.0759 122.5314 60.2185 25.6640 172.8919 55 Q 4.1024 7.8562 125.9955 56.6680 28.8633 173.6849 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 4.43 0.00 2.03 2.16 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.52 0.00 2 K 8.30 4.03 0.00 1.82 1.77 0.00 1.70 0.00 0.00 2.04 0.00 0.00 2.94 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.45 1.47 7.81 3 S 10.14 4.64 0.00 3.75 3.80 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 4 T 8.01 3.73 4.24 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 1.21 0.00 0.00 5 G 8.73 3.66 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 I 7.26 4.27 2.00 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.95 0.95 0.00 0.00 7 V 8.20 4.01 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 0.83 0.00 0.00 0.93 0.00 0.00 8 R 8.30 4.42 0.00 1.79 1.80 0.00 3.33 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.66 0.00 9 K 8.46 4.15 0.00 1.90 1.79 0.00 1.67 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.40 1.42 7.81 10 V 8.21 4.18 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 0.93 0.00 0.00 0.93 0.00 0.00 11 D 8.18 4.99 0.00 2.70 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.47 4.51 0.00 1.94 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 0.00 2.31 2.39 0.00 13 L 8.50 4.83 0.00 1.55 1.12 0.89 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 14 G 8.60 4.89 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 0.00 0.00 0.00 15 R 7.40 4.75 0.00 1.89 1.90 0.00 2.98 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.60 0.00 16 V 7.87 4.49 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 0.73 0.00 0.00 0.93 0.00 0.00 17 V 8.19 4.58 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 0.71 0.00 0.00 0.93 0.00 0.00 18 I 7.95 4.53 1.88 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.61 0.92 0.00 0.00 19 P 0.00 4.30 0.00 2.15 2.00 0.00 3.62 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 2.12 2.17 0.00 20 I 8.45 3.66 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.61 0.91 0.00 0.00 21 E 8.12 3.96 0.00 2.23 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 0.00 2.54 2.40 0.00 22 L 7.82 3.98 0.00 1.89 1.76 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.37 3.87 0.00 1.88 2.14 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 1.66 1.66 0.00 24 R 8.30 4.05 0.00 2.09 1.91 0.00 3.20 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.72 0.00 25 T 7.80 3.96 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 1.21 0.00 0.00 26 L 8.02 4.14 0.00 1.82 1.78 0.94 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.76 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.66 4.59 2.17 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.83 1.20 0.00 0.00 29 A 8.90 4.47 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 30 E 8.76 4.15 0.00 1.97 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 2.28 0.00 31 K 7.63 4.59 0.00 1.72 1.81 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.40 7.81 32 D 7.85 4.64 0.00 2.83 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 8.94 4.84 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 34 L 8.54 4.81 0.00 1.54 1.60 0.94 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 35 E 8.83 4.21 0.00 2.23 1.85 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 0.00 2.32 2.30 0.00 36 I 8.28 4.59 1.91 0.00 0.00 0.88 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 0.89 0.93 0.00 0.00 37 Y 8.92 4.93 0.00 2.99 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 V 7.29 4.41 1.89 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 0.76 0.00 0.00 0.61 0.00 0.00 39 D 8.92 4.33 0.00 2.67 2.47 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.02 4.69 0.00 2.81 2.62 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 0.00 0.00 0.00 41 E 7.80 4.58 0.00 2.02 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 2.15 2.29 0.00 42 K 8.33 4.57 0.00 1.86 1.76 0.00 1.60 0.00 0.00 1.64 0.00 0.00 2.90 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.36 1.36 7.81 43 I 7.94 5.02 1.87 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.59 0.95 0.00 0.00 44 I 9.36 4.41 2.03 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.10 0.96 0.00 0.00 45 L 8.56 5.13 0.00 1.51 1.62 0.94 0.96 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 46 K 8.80 4.47 0.00 1.61 1.69 0.00 1.86 0.00 0.00 1.57 0.00 0.00 2.70 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.36 1.54 7.81 47 K 8.14 4.54 0.00 1.22 1.19 0.00 1.48 0.00 0.00 1.56 0.00 0.00 2.94 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.31 1.30 7.81 48 Y 7.74 4.50 0.00 2.95 3.24 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 49 K 8.33 4.58 0.00 1.78 1.90 0.00 1.88 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.33 1.42 7.81 50 P 0.00 4.55 0.00 2.19 2.12 0.00 3.74 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.01 0.00 51 N 7.80 4.82 0.00 2.69 2.80 0.00 0.00 6.98 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 52 M 8.15 4.75 0.00 1.98 1.88 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.43 0.00 53 T 8.30 3.98 4.25 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 1.22 0.00 0.00 54 C 9.08 3.92 0.00 3.16 3.08 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 55 Q 7.86 4.10 0.00 1.93 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.55 0.00 0.00 0.00 0.00 0.00 2.28 2.35 0.00