NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2863 8.3049 120.3401 55.3849 34.0415 175.9149 2 Q 3.9873 7.6958 115.4608 54.5425 29.8831 174.3713 3 F 4.7550 8.4245 118.5631 56.2032 40.8851 175.1419 4 T 4.7524 8.4724 115.9967 58.9053 70.8510 173.7448 5 P 4.8050 0.0000 0.0000 61.8342 29.4451 174.0902 6 D 4.6058 7.9413 133.4601 54.5038 40.7983 177.7896 7 S 4.4894 7.3136 112.8870 57.3788 64.0895 172.9380 8 A 4.8187 7.7880 124.3732 50.5641 21.4760 175.3836 9 W 5.0079 8.0088 117.6858 55.8877 34.7316 173.8569 10 K 5.8543 9.0028 119.3387 53.9249 35.3399 176.2570 11 I 4.2780 8.6782 125.5150 61.0406 38.5080 176.5163 12 T 4.8160 8.7656 125.7714 62.1122 69.1289 174.1265 13 G 3.9558 8.3916 109.7491 46.9686 0.0000 172.9673 14 F 4.6802 8.5421 127.5649 57.1945 41.1870 172.9383 15 S 4.7059 7.9303 122.3784 56.6827 65.1559 174.0850 16 R 4.0823 8.4433 118.2114 58.4603 30.1773 177.6833 17 D 4.6009 7.5942 116.0038 52.4197 39.8255 174.7924 18 I 3.5005 7.9895 119.6063 62.5488 38.3709 176.0794 19 S 4.4466 8.6227 122.7152 57.5238 65.1559 173.4131 20 P 4.2788 0.0000 0.0000 65.6669 29.9792 178.3055 21 A 3.8028 8.0149 120.4600 55.5216 18.0246 178.8810 22 Y 4.3721 7.7354 114.0370 60.6680 37.7865 177.8559 23 R 3.8939 8.0096 119.5415 59.4434 30.1557 178.3066 24 Q 4.0635 8.5928 119.3146 58.4734 29.2424 178.3198 25 K 4.0328 7.4998 121.2713 59.7126 32.3755 178.4991 26 L 4.0890 7.7285 118.9391 58.0414 41.3748 179.4453 27 L 4.0643 7.6696 118.0200 58.0337 41.2946 179.7219 28 S 4.1526 8.2817 113.6348 61.1434 62.9070 176.0126 29 L 4.3190 8.1970 121.9227 54.8252 41.6259 177.8036 30 G 3.8205 7.6794 106.0046 46.1034 0.0000 173.8716 31 M 4.3540 7.7075 120.2627 53.4998 31.1258 175.7754 32 L 4.3831 7.9371 122.9268 52.3431 43.2914 174.7849 33 P 4.2400 0.0000 0.0000 65.9205 31.0415 175.9094 34 G 4.0726 9.0015 116.3284 45.8169 0.0000 172.9896 35 S 4.7789 8.2988 114.8235 56.5320 65.4195 171.9133 36 S 5.5069 8.5181 116.0795 56.5372 64.6663 172.7300 37 F 5.2754 9.1179 120.2463 56.3068 41.6352 172.5951 38 H 5.2055 9.0650 116.3736 54.1127 32.2996 173.1821 39 V 4.5352 7.8673 120.1444 62.2308 32.1583 175.6246 40 V 4.2612 8.5196 128.2536 64.6805 32.5968 176.2539 41 R 4.7568 7.6713 114.5287 55.4483 32.2317 173.9802 42 V 4.6965 8.4250 120.1633 61.3957 34.8926 173.4511 43 A 4.8843 8.2020 125.8555 49.5163 21.6196 175.0055 44 P 4.4154 0.0000 0.0000 64.8113 32.0987 177.4861 45 L 4.1109 8.7936 120.1649 55.8537 42.5099 175.2490 46 G 4.0652 6.9810 117.2351 45.4058 0.0000 170.6888 47 D 4.9910 7.6701 126.1540 51.2917 46.3775 172.7070 48 P 4.8658 0.0000 0.0000 62.4240 31.9407 176.0306 49 V 4.9697 8.2681 124.3457 59.4445 34.7614 174.3192 50 H 5.4388 8.7107 118.1296 54.0291 32.2168 172.7061 51 I 5.0838 9.2264 117.0755 59.5790 40.4651 174.4807 52 E 4.7922 9.3244 124.9133 55.4839 31.3709 175.1585 53 T 5.0205 8.9807 116.8291 59.4241 72.5795 172.8568 54 R 4.1346 8.8419 120.5082 57.6956 28.9742 176.4733 55 R 3.8768 8.4224 124.3476 56.0814 28.1521 176.9857 56 V 4.2803 7.7511 115.1074 61.7187 34.9231 172.1095 57 S 5.2094 8.6943 122.1220 56.8276 63.5244 172.6092 58 L 4.8345 8.6277 130.1299 53.4945 44.4496 175.1679 59 V 4.7383 8.2105 122.7811 60.0512 33.6100 174.6720 60 L 4.9097 9.3591 123.3206 53.0217 46.5474 175.2984 61 R 4.7567 8.0506 117.8846 53.7739 32.9821 176.8755 62 K 3.8196 8.1924 124.0077 59.6402 32.1613 178.5937 63 K 4.1198 7.8636 118.1892 59.3731 33.1099 178.4971 64 D 4.0557 8.3261 119.7558 56.9662 40.8830 178.1440 65 L 3.8585 7.7556 118.6617 57.2217 41.3115 178.8726 66 A 3.9808 7.2400 120.4910 54.9906 18.2131 178.7371 67 L 4.0513 7.4275 116.5317 57.4254 42.2346 177.4632 68 I 3.8793 6.7435 112.2004 61.0603 38.2620 174.6547 69 E 4.6344 8.7970 125.4129 55.4028 31.5420 174.7065 70 L 5.5320 8.4443 122.6562 53.0459 46.1462 175.7254 71 E 4.8205 9.2868 121.9232 54.2135 32.5218 174.7837 72 A 4.1192 9.0750 129.0863 51.9275 19.3082 177.3759 73 V 3.7267 7.8224 113.7994 61.2504 32.9128 175.8174 74 A 4.2715 8.2670 124.5848 50.9808 17.8397 177.5245 75 Q 4.0941 8.4590 119.5557 57.2327 28.7108 177.1938 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 4.29 0.00 1.93 2.13 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.61 0.00 2 Q 7.70 3.99 0.00 2.15 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.68 0.00 0.00 0.00 0.00 0.00 2.33 2.41 0.00 3 F 8.42 4.76 0.00 2.84 2.78 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 4 T 8.47 4.75 4.39 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 5 P 0.00 4.80 0.00 2.27 2.31 0.00 3.91 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 2.04 2.00 0.00 6 D 7.94 4.61 0.00 2.80 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 7 S 7.31 4.49 0.00 3.92 3.84 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 8 A 7.79 4.82 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 W 8.01 5.01 0.00 2.15 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 10 K 9.00 5.85 0.00 1.93 1.89 0.00 1.85 0.00 0.00 1.79 0.00 0.00 2.84 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.34 7.81 11 I 8.68 4.28 1.89 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 0.53 0.97 0.82 0.00 0.00 12 T 8.77 4.82 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 13 G 8.39 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 0.00 0.00 0.00 14 F 8.54 4.68 0.00 3.02 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 15 S 7.93 4.71 0.00 3.71 3.68 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 16 R 8.44 4.08 0.00 1.71 1.92 0.00 3.18 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 1.59 1.64 0.00 17 D 7.59 4.60 0.00 2.68 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 18 I 7.99 3.50 1.76 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 1.49 0.79 0.80 0.00 0.00 19 S 8.62 4.45 0.00 4.12 4.03 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 20 P 0.00 4.28 0.00 2.26 2.34 0.00 3.72 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.01 0.00 21 A 8.01 3.80 1.02 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 0.00 0.00 22 Y 7.74 4.37 0.00 2.99 2.94 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 0.00 0.00 0.00 23 R 8.01 3.89 0.00 1.99 1.92 0.00 3.18 0.00 0.00 3.12 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.69 0.00 24 Q 8.59 4.06 0.00 2.01 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.73 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 25 K 7.50 4.03 0.00 2.15 1.97 0.00 1.72 0.00 0.00 1.63 0.00 0.00 3.02 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.42 1.44 7.81 26 L 7.73 4.09 0.00 1.70 1.73 0.91 1.09 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 27 L 7.67 4.06 0.00 1.87 1.74 0.93 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 28 S 8.28 4.15 0.00 3.97 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 29 L 8.20 4.32 0.00 1.72 1.77 0.91 0.85 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 30 G 7.68 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 0.00 0.00 0.00 31 M 7.71 4.35 0.00 2.01 2.03 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.49 0.00 32 L 7.94 4.38 0.00 1.63 1.61 0.96 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 33 P 0.00 4.24 0.00 2.06 2.12 0.00 3.69 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 2.35 0.00 34 G 9.00 4.07 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 0.00 35 S 8.30 4.78 0.00 3.96 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 36 S 8.52 5.51 0.00 3.91 3.72 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.12 5.28 0.00 3.22 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 38 H 9.06 5.21 0.00 3.24 3.26 0.00 5.79 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 V 7.87 4.54 2.40 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 0.95 0.00 0.00 1.21 0.00 0.00 40 V 8.52 4.26 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 1.08 0.00 0.00 41 R 7.67 4.76 0.00 1.93 2.01 0.00 3.06 0.00 0.00 3.31 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 42 V 8.43 4.70 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 1.02 0.00 0.00 43 A 8.20 4.88 1.21 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 0.00 0.00 44 P 0.00 4.42 0.00 2.21 2.21 0.00 3.78 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.96 0.00 45 L 8.79 4.11 0.00 1.61 1.72 0.92 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 46 G 6.98 4.07 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 0.00 47 D 7.67 4.99 0.00 2.63 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.87 0.00 2.02 2.04 0.00 3.48 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.07 0.00 49 V 8.27 4.97 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 1.02 0.00 0.00 50 H 8.71 5.44 0.00 3.08 3.24 0.00 5.60 0.00 0.00 0.00 0.00 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 I 9.23 5.08 2.05 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.73 0.79 0.00 0.00 52 E 9.32 4.79 0.00 2.06 2.02 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 2.35 2.45 0.00 53 T 8.98 5.02 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 1.28 0.00 0.00 54 R 8.84 4.13 0.00 1.85 2.02 0.00 3.55 0.00 0.00 3.27 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.65 0.00 55 R 8.42 3.88 0.00 1.94 2.01 0.00 3.24 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.61 0.00 56 V 7.75 4.28 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 0.83 0.00 0.00 1.04 0.00 0.00 57 S 8.69 5.21 0.00 3.96 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 58 L 8.63 4.83 0.00 1.81 1.46 0.91 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 59 V 8.21 4.74 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 0.73 0.00 0.00 0.71 0.00 0.00 60 L 9.36 4.91 0.00 1.34 1.40 0.61 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 61 R 8.05 4.76 0.00 1.65 1.72 0.00 3.16 0.00 0.00 3.25 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.54 0.00 62 K 8.19 3.82 0.00 1.82 1.84 0.00 1.68 0.00 0.00 1.77 0.00 0.00 3.03 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.49 7.81 63 K 7.86 4.12 0.00 1.97 2.00 0.00 1.53 0.00 0.00 1.72 0.00 0.00 2.92 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.42 7.81 64 D 8.33 4.06 0.00 2.63 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 65 L 7.76 3.86 0.00 1.57 1.44 0.76 0.32 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 66 A 7.24 3.98 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 67 L 7.43 4.05 0.00 1.57 1.57 0.65 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 68 I 6.74 3.88 1.80 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 1.13 0.38 0.80 0.00 0.00 69 E 8.80 4.63 0.00 2.22 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.36 0.00 70 L 8.44 5.53 0.00 1.70 1.79 0.29 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 71 E 9.29 4.82 0.00 2.12 1.88 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 2.25 2.31 0.00 72 A 9.07 4.12 0.89 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 73 V 7.82 3.73 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 0.45 0.00 0.00 0.69 0.00 0.00 74 A 8.27 4.27 1.21 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 0.00 0.00 75 Q 8.46 4.09 0.00 1.99 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.40 0.00 0.00 0.00 0.00 0.00 2.25 2.21 0.00