NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 S 4.4292 8.3193 115.4124 58.3984 64.2232 172.8869 5 S 4.3330 8.4457 113.8539 57.5843 62.9064 172.4802 6 D 4.6314 7.2864 120.5411 53.8201 42.7220 177.2076 7 T 4.3218 8.0694 112.7809 61.5340 69.8158 174.0649 8 T 4.6295 8.0306 118.2545 60.9592 71.9297 172.1721 9 P 4.5158 0.0000 0.0000 62.6771 32.1831 176.2186 10 C 5.0195 8.5682 118.6530 55.1014 43.9298 173.6222 11 C 4.8600 8.0118 117.7866 55.3703 42.0814 174.2032 12 F 4.5995 8.2825 119.6780 56.8248 40.2163 174.6394 13 A 4.3592 7.3111 121.3477 51.2800 21.6748 175.2831 14 Y 5.0697 7.9811 118.0406 55.7125 40.3778 175.9783 15 I 3.8548 8.7469 124.4166 61.0546 38.7981 175.9718 16 A 4.1668 9.0636 133.3021 55.4304 18.5460 178.4203 17 R 4.5485 7.4610 111.6748 53.1531 32.2261 175.8065 18 P 2.0000 0.0000 0.0000 62.1227 31.5675 176.7848 19 L 4.1563 6.9965 122.0756 53.4535 42.8487 175.0335 20 P 4.3711 0.0000 0.0000 62.3461 31.9501 177.9656 21 R 3.4953 8.6265 123.0618 58.9916 30.2869 178.2009 22 A 3.8771 7.8882 119.7353 54.8367 18.5101 177.4874 23 H 4.9041 7.7683 110.7618 55.5987 29.1310 173.6468 24 I 4.8105 7.3663 121.4325 59.6655 38.2017 175.8558 25 K 4.3397 8.6957 125.0405 58.0835 33.7573 175.4911 26 E 5.0280 7.8185 115.9740 56.4281 32.5292 173.4109 27 Y 5.4005 8.2857 116.6455 56.4482 41.0143 173.7323 28 F 4.5435 8.1985 113.4911 56.1433 41.6337 172.4178 29 Y 4.9477 8.6819 118.0895 56.8631 38.9969 175.9159 30 T 4.3438 8.4927 114.2763 61.3333 70.0105 174.2760 31 S 4.2026 8.9181 117.2810 58.6528 62.8088 175.6241 32 G 3.7780 8.5912 114.7633 47.6990 0.0000 174.9334 33 K 4.1307 7.9642 119.3098 59.1980 32.3015 177.3503 34 C 4.5368 7.8609 115.8923 56.7515 40.6384 174.1853 35 S 4.1460 8.7312 119.2899 60.8219 62.8003 174.4902 36 N 4.9939 7.7013 116.6345 50.4630 40.2536 172.8641 37 P 4.4807 0.0000 0.0000 62.9847 32.6120 175.1989 38 A 4.7371 8.0907 119.3350 51.3690 22.6486 174.9268 39 V 4.2999 8.1973 119.8181 60.8537 34.3550 174.6115 40 V 4.3772 8.2326 127.6244 61.0118 33.6746 173.9881 41 F 5.2269 8.9803 127.4715 56.0929 41.0852 174.8581 42 V 4.8262 8.8187 124.6743 61.6201 33.0689 175.7668 43 T 4.9336 8.6527 118.4473 60.4983 70.0815 176.0168 44 R 4.0996 8.5276 121.4738 58.9867 30.0983 178.0530 45 K 4.3505 8.0471 115.4046 55.8230 32.0181 176.1562 46 N 4.3228 8.6152 114.7077 54.1419 36.7718 174.3387 47 R 4.1144 7.8761 118.6174 56.2001 30.7341 175.4303 48 Q 4.8839 8.5259 123.6023 54.5399 29.8312 174.6265 49 V 4.2714 8.6759 125.5286 61.6433 33.4580 174.2401 50 C 5.1092 8.8455 125.2164 56.6575 41.7862 172.4485 51 A 5.1984 8.9533 124.1801 50.0524 23.1113 174.7574 52 N 3.6485 8.1242 118.5933 51.7554 39.1305 174.3348 53 P 4.0122 0.0000 0.0000 66.0355 31.5576 178.1253 54 E 4.0485 8.3082 115.4664 58.0002 30.2413 182.9156 55 K 4.1336 7.6621 122.9713 56.6182 33.4141 182.9934 56 K 4.0278 8.5372 124.7469 58.8986 32.2594 179.2775 57 W 4.4589 8.0980 117.7901 58.9199 27.8542 178.2413 58 V 2.8195 6.5104 120.8960 66.1880 30.8587 178.7262 59 R 3.8737 7.6060 120.2975 61.3496 28.9955 180.4326 60 E 4.2102 8.3864 119.3768 59.5923 29.4149 179.0619 61 Y 4.1845 8.4484 116.9615 61.0961 37.8986 178.7822 62 I 3.2603 7.9278 120.6411 64.4043 37.2648 178.1378 63 N 4.3448 8.3790 117.5400 56.4159 38.1189 177.3960 64 S 4.0923 8.1224 113.6639 61.4889 62.5536 176.0914 65 L 4.2203 8.3133 121.5686 57.4320 41.1143 179.0355 66 E 4.0484 8.1295 117.8524 58.9188 29.6478 178.2789 67 M 4.1708 7.9645 117.1646 55.8600 32.2179 176.5000 68 S 4.0685 7.4758 119.6534 58.9891 63.8754 171.7277 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 S 8.32 4.43 0.00 3.99 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 5 S 8.45 4.33 0.00 4.08 3.99 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 6 D 7.29 4.63 0.00 2.66 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 7 T 8.07 4.32 4.27 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 1.23 0.00 0.00 8 T 8.03 4.63 4.27 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 1.23 0.00 0.00 9 P 0.00 4.52 0.00 2.32 2.15 0.00 3.72 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.08 0.00 10 C 8.57 5.02 0.00 2.79 2.50 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 0.00 0.00 0.00 11 C 8.01 4.86 0.00 2.71 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.28 4.60 0.00 2.98 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 13 A 7.31 4.36 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 14 Y 7.98 5.07 0.00 3.03 2.84 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 15 I 8.75 3.85 2.03 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.81 1.31 0.00 0.00 16 A 9.06 4.17 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 17 R 7.46 4.55 0.00 1.82 1.69 0.00 3.29 0.00 0.00 3.22 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.18 0.00 18 P 0.00 2.00 0.00 1.37 0.59 0.00 3.23 0.00 0.00 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.55 0.00 19 L 7.00 4.16 0.00 1.67 1.62 0.96 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.37 0.00 2.19 1.96 0.00 3.60 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.03 0.00 21 R 8.63 3.50 0.00 1.16 1.66 0.00 2.53 0.00 0.00 2.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.39 0.00 22 A 7.89 3.88 1.07 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 23 H 7.77 4.90 0.00 3.30 3.28 0.00 5.59 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.37 4.81 1.82 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.69 1.10 0.00 0.00 25 K 8.70 4.34 0.00 1.90 1.97 0.00 1.68 0.00 0.00 1.80 0.00 0.00 3.31 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.58 1.43 7.81 26 E 7.82 5.03 0.00 2.03 2.14 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 2.35 2.30 0.00 27 Y 8.29 5.40 0.00 2.66 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 28 F 8.20 4.54 0.00 3.02 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 29 Y 8.68 4.95 0.00 2.92 2.95 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 30 T 8.49 4.34 4.27 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 1.24 0.00 0.00 31 S 8.92 4.20 0.00 3.90 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 32 G 8.59 3.78 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 0.00 0.00 0.00 0.00 0.00 0.00 33 K 7.96 4.13 0.00 1.79 1.90 0.00 1.72 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.48 1.42 7.81 34 C 7.86 4.54 0.00 3.03 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 35 S 8.73 4.15 0.00 3.96 3.98 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.70 4.99 0.00 2.67 2.71 0.00 0.00 6.93 8.02 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 37 P 0.00 4.48 0.00 2.21 2.07 0.00 3.89 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 2.07 1.99 0.00 38 A 8.09 4.74 1.30 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 0.00 0.00 39 V 8.20 4.30 1.52 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 -0.12 0.00 0.00 0.52 0.00 0.00 40 V 8.23 4.38 0.67 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 0.64 0.00 0.00 0.49 0.00 0.00 41 F 8.98 5.23 0.00 3.11 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 V 8.82 4.83 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 1.16 0.00 0.00 1.13 0.00 0.00 43 T 8.65 4.93 4.37 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 1.30 0.00 0.00 44 R 8.53 4.10 0.00 1.86 2.08 0.00 3.34 0.00 0.00 3.26 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.82 0.00 45 K 8.05 4.35 0.00 1.76 1.83 0.00 1.88 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.40 1.44 7.81 46 N 8.62 4.32 0.00 2.86 2.95 0.00 0.00 6.84 7.83 0.00 0.00 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 R 7.88 4.11 0.00 1.91 1.84 0.00 3.11 0.00 0.00 3.21 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.64 0.00 48 Q 8.53 4.88 0.00 2.02 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.55 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 49 V 8.68 4.27 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 1.03 0.00 0.00 50 C 8.85 5.11 0.00 3.07 3.05 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 0.00 0.00 0.00 51 A 8.95 5.20 1.11 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 0.00 0.00 0.00 0.00 0.00 52 N 8.12 3.65 0.00 1.56 2.23 0.00 0.00 7.00 7.71 0.00 0.00 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 P 0.00 4.01 0.00 2.00 2.14 0.00 3.46 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 2.02 2.07 0.00 54 E 8.31 4.05 0.00 1.99 1.86 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 2.26 2.12 0.00 55 K 7.66 4.13 0.00 1.76 1.72 0.00 1.78 0.00 0.00 1.57 0.00 0.00 2.81 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.37 1.31 7.81 56 K 8.54 4.03 0.00 1.81 1.87 0.00 1.70 0.00 0.00 1.89 0.00 0.00 3.00 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.54 1.51 7.81 57 W 8.10 4.46 0.00 3.26 3.15 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 0.00 58 V 6.51 2.82 1.65 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 0.65 0.00 0.00 -0.63 0.00 0.00 59 R 7.61 3.87 0.00 1.89 1.92 0.00 3.33 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 1.56 1.54 0.00 60 E 8.39 4.21 0.00 2.33 2.15 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 2.37 2.68 0.00 61 Y 8.45 4.18 0.00 3.13 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 62 I 7.93 3.26 1.86 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.63 0.69 0.00 0.00 63 N 8.38 4.34 0.00 2.93 2.89 0.00 0.00 6.73 8.03 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 64 S 8.12 4.09 0.00 3.90 4.05 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 0.00 0.00 0.00 65 L 8.31 4.22 0.00 2.05 1.99 1.30 1.34 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 66 E 8.13 4.05 0.00 2.20 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 0.00 2.72 2.62 0.00 67 M 7.96 4.17 0.00 2.04 2.25 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 2.65 3.01 0.00 68 S 7.48 4.07 0.00 4.01 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