NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4354 8.3049 118.1926 55.0279 33.2172 175.6072 2 L 4.3146 7.6513 118.6831 52.9305 43.0890 171.0522 3 V 4.4295 9.3380 116.3648 59.8333 35.7031 175.0493 4 T 4.5673 8.0214 122.0307 63.1321 69.3780 173.7680 5 I 4.6393 9.0712 129.4115 59.7353 39.3382 176.1579 6 N 4.2166 9.6062 125.6050 54.3813 36.6067 175.4339 7 G 3.9312 8.5624 102.8241 45.5663 0.0000 173.4833 8 E 4.7184 8.2476 119.5293 54.0963 32.8707 175.3248 9 Q 4.6127 8.7404 123.8687 55.9316 29.6118 175.5145 10 R 4.6477 9.0772 123.2744 54.8841 34.2855 172.8384 11 E 4.8410 8.7075 125.5702 54.7377 30.9724 175.3958 12 V 4.5555 8.2797 118.6910 59.9675 35.5287 175.3529 13 Q 4.4818 8.3697 118.6188 55.8127 29.9375 176.6751 14 S 4.1570 7.8345 115.3235 58.7945 63.0245 174.3453 15 A 4.6830 8.4940 125.6060 52.0989 19.6135 176.2112 16 S 4.5833 7.2911 110.7148 56.0088 67.1021 175.3140 17 V 3.3827 8.0405 121.7435 65.9896 31.2539 178.1346 18 A 4.1147 8.1020 119.8239 55.3652 18.2801 179.3505 19 A 3.9527 7.9965 119.1899 55.0714 18.5347 179.6074 20 L 4.1585 7.9617 120.4346 58.1419 42.1992 179.1980 21 M 3.9973 8.2778 118.9597 58.5296 31.8489 178.8589 22 T 3.8651 7.8622 115.9574 66.7003 68.4297 176.3047 23 E 3.9751 7.9766 119.9653 58.8002 29.7320 177.8660 24 L 4.2985 7.5132 115.9152 53.7933 41.9305 176.1891 25 D 4.4242 7.7915 117.4426 55.2917 39.1250 174.7498 26 C 3.8272 8.1452 121.6780 60.4546 31.6908 174.7231 27 T 3.4895 7.8005 108.5530 61.3539 69.7959 172.9559 28 G 4.3028 8.0605 116.6404 44.4388 0.0000 177.6188 29 G 4.0843 9.0881 117.9003 44.4908 0.0000 173.4484 30 H 4.6649 8.6688 112.5554 55.7903 27.9661 174.8332 31 F 4.8639 8.5736 118.3688 57.0171 40.8741 175.0820 32 A 5.2166 9.0592 122.7236 50.5310 23.4443 174.9825 33 V 4.8925 8.4238 110.3381 59.6265 36.5192 174.8866 34 A 5.1172 8.6035 122.9372 50.2755 22.1922 174.8662 35 L 4.8548 8.7974 124.1867 53.5606 45.2776 176.3311 36 N 3.7868 8.7587 122.9780 55.0046 37.0114 173.6070 37 Y 3.5580 7.4051 108.3009 58.3238 35.6695 171.0095 38 D 4.6116 7.7126 117.0780 52.7744 45.0430 174.0164 39 V 4.2423 8.5047 127.2565 63.0796 32.2752 174.9158 40 V 4.6485 8.1958 127.8004 60.4710 33.2364 173.7072 41 P 4.6285 0.0000 0.0000 62.4355 32.2878 177.6294 42 R 2.0000 8.1626 119.4935 58.2652 29.9797 178.7229 43 G 3.7928 7.6847 104.3623 46.4177 0.0000 173.7891 44 K 4.6575 8.1051 117.7434 55.4509 33.5520 178.2091 45 W 4.3625 8.1134 120.5661 60.0807 29.0543 178.3218 46 D 4.5964 8.2666 116.0804 56.5509 40.4634 176.8112 47 E 4.3400 7.4779 113.3540 56.4375 29.7446 176.0579 48 T 4.3845 7.7180 117.8948 61.1320 68.4339 172.4253 49 P 4.6664 0.0000 0.0000 62.3769 32.8997 175.5103 50 V 4.4159 7.8351 119.2278 61.3858 33.5995 174.7258 51 T 4.6261 8.2209 122.8276 61.1596 71.2672 173.0144 52 A 4.0604 8.8461 129.2453 56.0348 18.1255 175.6180 53 G 3.4982 8.7502 113.2295 46.3186 0.0000 173.1307 54 D 4.5445 8.3400 121.8877 54.3067 41.9320 175.3596 55 E 4.5771 8.5847 121.4169 55.4325 31.2444 175.1130 56 I 4.8405 8.3941 125.5401 59.4370 40.6454 174.6250 57 E 5.0783 8.7430 124.8624 54.6506 33.6989 174.4421 58 I 4.7943 9.2676 125.0697 59.7747 39.0048 175.0319 59 L 4.6660 8.6374 126.8973 53.3147 44.1557 175.7088 60 T 4.7944 8.2663 117.5350 59.3209 66.8294 171.1373 61 P 4.4179 0.0000 0.0000 61.7538 32.7203 176.6223 62 R 4.2311 8.3069 120.5663 55.2844 30.9785 175.3976 63 Q 4.5939 8.3761 124.3162 54.5063 30.8450 177.0002 64 G 4.1233 8.2402 111.9166 44.0909 0.0000 173.9798 65 G 3.7354 7.9062 107.3718 44.4403 0.0000 172.6624 66 L 4.3222 8.4231 127.2425 55.2412 43.4197 176.5668 67 E 4.1924 7.8020 117.4329 55.5390 28.2207 170.6108 68 H 3.8392 8.0906 124.4263 56.5966 28.4994 174.6621 69 H 4.1560 8.9959 121.4979 58.3651 28.8411 175.6476 70 H 4.8551 7.8473 115.2111 54.1409 30.2622 174.0921 71 H 4.5478 8.6561 121.5061 55.5104 29.5319 175.3629 72 H 4.2229 8.9068 121.5310 59.1230 28.9475 175.2277 73 H 4.3929 8.0505 119.5426 56.0962 28.5089 175.0838 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 4.44 0.00 2.13 2.25 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.56 0.00 2 L 7.65 4.31 0.00 1.60 1.61 0.91 0.53 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 3 V 9.34 4.43 2.04 0.00 0.00 0.00 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 4 T 8.02 4.57 4.20 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 1.19 0.00 0.00 5 I 9.07 4.64 1.83 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.88 0.85 0.00 0.00 6 N 9.61 4.22 0.00 2.84 2.87 0.00 0.00 7.12 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 7 G 8.56 3.93 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 0.00 0.00 0.00 0.00 0.00 0.00 8 E 8.25 4.72 0.00 2.00 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 2.20 2.24 0.00 9 Q 8.74 4.61 0.00 1.93 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.72 0.00 0.00 0.00 0.00 0.00 2.35 2.35 0.00 10 R 9.08 4.65 0.00 1.80 1.66 0.00 3.03 0.00 0.00 3.06 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.55 0.00 11 E 8.71 4.84 0.00 1.99 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 2.19 2.30 0.00 12 V 8.28 4.56 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 0.86 0.00 0.00 0.90 0.00 0.00 13 Q 8.37 4.48 0.00 1.99 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.92 0.00 0.00 0.00 0.00 0.00 2.26 2.40 0.00 14 S 7.83 4.16 0.00 3.85 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 15 A 8.49 4.68 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 16 S 7.29 4.58 0.00 4.03 3.93 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 0.00 0.00 0.00 17 V 8.04 3.38 2.10 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 0.43 0.00 0.00 0.85 0.00 0.00 18 A 8.10 4.11 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.00 3.95 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 20 L 7.96 4.16 0.00 1.75 1.72 0.86 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 21 M 8.28 4.00 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.32 0.00 22 T 7.86 3.87 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 1.21 0.00 0.00 23 E 7.98 3.98 0.00 1.95 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 2.29 2.33 0.00 24 L 7.51 4.30 0.00 1.61 1.60 0.84 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 25 D 7.79 4.42 0.00 2.76 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 26 C 8.15 3.83 0.00 2.77 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 27 T 7.80 3.49 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 1.22 0.00 0.00 28 G 8.06 4.30 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 0.00 29 G 9.09 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 0.00 0.00 0.00 30 H 8.67 4.66 0.00 3.15 3.34 0.00 5.71 0.00 0.00 0.00 0.00 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 F 8.57 4.86 0.00 3.13 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 32 A 9.06 5.22 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 33 V 8.42 4.89 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.64 0.00 0.00 34 A 8.60 5.12 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 35 L 8.80 4.85 0.00 1.65 1.46 0.89 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 36 N 8.76 3.79 0.00 2.93 2.92 0.00 0.00 7.06 7.32 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 37 Y 7.41 3.56 0.00 3.19 3.04 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.71 4.61 0.00 2.72 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 39 V 8.50 4.24 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 0.93 0.00 0.00 0.98 0.00 0.00 40 V 8.20 4.65 2.24 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 1.06 0.00 0.00 1.01 0.00 0.00 41 P 0.00 4.63 0.00 2.09 2.16 0.00 3.86 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.02 0.00 42 R 8.16 2.00 0.00 1.33 1.25 0.00 2.76 0.00 0.00 2.86 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.61 0.00 43 G 7.68 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 0.00 0.00 0.00 44 K 8.11 4.66 0.00 1.89 1.86 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.90 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.37 1.39 7.81 45 W 8.11 4.36 0.00 3.41 3.21 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 0.00 46 D 8.27 4.60 0.00 2.72 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.48 4.34 0.00 2.01 2.01 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 2.30 2.29 0.00 48 T 7.72 4.38 4.31 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 1.21 0.00 0.00 49 P 0.00 4.67 0.00 2.07 2.06 0.00 3.73 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 50 V 7.84 4.42 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 0.71 0.00 0.00 0.87 0.00 0.00 51 T 8.22 4.63 4.57 0.00 0.00 0.00 0.00 0.00 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 52 A 8.85 4.06 1.29 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 0.00 0.00 0.00 0.00 0.00 0.00 53 G 8.75 3.50 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 0.00 0.00 0.00 54 D 8.34 4.54 0.00 2.64 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.58 4.58 0.00 1.66 1.64 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 2.30 2.29 0.00 56 I 8.39 4.84 1.78 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.69 0.78 0.00 0.00 57 E 8.74 5.08 0.00 1.82 1.74 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 2.15 2.13 0.00 58 I 9.27 4.79 1.87 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.46 1.08 0.00 0.00 59 L 8.64 4.67 0.00 1.63 1.56 0.95 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 60 T 8.27 4.79 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 1.26 0.00 0.00 61 P 0.00 4.42 0.00 2.21 2.02 0.00 3.91 0.00 0.00 3.54 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 62 R 8.31 4.23 0.00 1.75 1.84 0.00 3.19 0.00 0.00 3.20 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.57 0.00 63 Q 8.38 4.59 0.00 2.02 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 7.17 0.00 0.00 0.00 0.00 0.00 2.25 2.25 0.00 64 G 8.24 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.91 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 0.00 0.00 0.00 66 L 8.42 4.32 0.00 1.54 1.64 0.88 0.95 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 67 E 7.80 4.19 0.00 2.11 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 2.17 2.26 0.00 68 H 8.09 3.84 0.00 3.30 3.46 0.00 5.71 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 H 9.00 4.16 0.00 3.07 3.20 0.00 5.68 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 H 7.85 4.86 0.00 3.12 3.18 0.00 5.69 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 H 8.66 4.55 0.00 3.16 3.31 0.00 5.90 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 H 8.91 4.22 0.00 2.96 3.29 0.00 5.90 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.05 4.39 0.00 3.20 3.23 0.00 5.73 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00