NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3367 8.3001 120.3474 54.7674 33.4224 174.8053 2 A 4.1904 8.4193 124.5287 52.1626 19.1875 171.9502 3 V 4.4806 9.8397 114.5021 59.8361 35.6980 173.2253 4 T 4.9123 8.4048 119.8205 61.9751 70.5140 173.7900 5 I 4.4209 8.9609 127.0166 59.7356 40.2585 174.5436 6 T 4.7827 8.2952 122.6954 61.8613 70.8198 173.3795 7 L 5.1566 8.5821 126.5827 52.7723 44.8737 175.3959 8 K 5.0836 8.8022 122.6801 54.9267 35.5402 175.9311 9 T 5.1912 8.7677 117.6792 59.5538 70.8813 175.8280 10 L 3.9670 8.6500 121.0917 57.7301 41.7012 178.3467 11 Q 4.2877 8.1132 115.4403 55.7828 28.5855 175.7900 12 Q 3.6295 8.1291 115.6913 56.8042 26.7255 173.1041 13 Q 4.6719 7.8206 116.9745 55.1973 30.3901 175.0723 14 T 5.7827 8.3601 112.3698 59.5105 71.9943 172.7834 15 F 4.8386 7.8443 115.2303 56.4406 40.7582 172.4849 16 K 5.0701 8.8827 118.5546 54.7567 35.2359 175.7417 17 I 4.6765 8.6632 123.2101 59.6062 41.0263 174.2414 18 R 5.0824 8.6562 126.9239 55.1491 31.8296 174.7505 19 M 4.8726 8.8463 122.1585 54.1720 35.5557 173.5204 20 E 4.6597 9.6102 119.2965 54.9074 30.9174 176.7004 21 P 4.2848 0.0000 0.0000 65.4921 31.6350 177.7186 22 D 4.5886 7.9085 116.3038 54.0828 40.2939 176.4939 23 E 4.1410 7.9835 121.2352 56.3901 30.2500 176.6850 24 T 4.7904 8.1234 112.8941 60.6645 71.6541 175.8730 25 V 3.5983 8.2855 120.5324 66.1742 31.2417 177.7340 26 K 3.8644 8.4251 119.5159 59.7036 31.9286 178.8060 27 V 3.7409 7.5138 117.7155 65.8111 31.3102 177.5673 28 L 3.9486 7.9572 120.0690 58.2686 41.8531 179.1242 29 K 4.4292 8.2198 119.7933 59.0643 32.0005 179.1325 30 E 3.9905 8.4771 118.9509 59.4176 29.3813 179.6005 31 K 4.0144 8.4522 118.8267 59.4362 32.0635 179.4188 32 I 3.7631 8.1454 120.4263 64.4482 37.0295 178.0567 33 E 3.9882 8.5753 120.1683 59.2725 29.2283 178.6863 34 A 4.0160 7.9310 119.8516 55.1640 18.4810 179.0969 35 E 4.0342 7.9169 116.1814 58.3115 29.8103 178.4334 36 K 4.1393 8.3813 115.7257 54.6554 34.0598 177.3638 37 G 4.0414 7.9336 106.8797 45.4883 0.0000 174.8545 38 R 3.9651 8.3243 121.0731 58.9481 30.6063 177.6549 39 D 4.3855 8.3598 116.4537 56.9005 41.3027 176.5953 40 A 4.3845 7.9350 118.6226 52.4577 20.5221 176.5660 41 F 4.8754 7.9567 114.4159 55.8884 40.0425 173.8994 42 P 4.5758 0.0000 0.0000 62.7500 32.2878 177.1506 43 V 3.5560 9.1047 122.0839 66.2824 31.4087 178.2715 44 A 4.1062 8.0663 120.1286 54.4005 18.5772 178.2740 45 G 3.8475 8.0020 104.3897 46.8228 0.0000 173.9072 46 Q 4.6769 7.9069 120.1313 55.8920 30.0716 175.4740 47 K 4.7982 9.4821 122.8980 54.5971 35.6247 174.9245 48 L 5.1467 8.5588 124.6951 53.0287 44.5097 175.3334 49 I 5.0668 8.6567 124.3782 59.7036 40.5188 174.0400 50 Y 4.8700 9.1487 126.2965 57.0234 42.7754 174.2448 51 A 3.5237 8.8285 127.9351 53.2446 16.2551 177.9668 52 G 3.9196 8.4336 104.7723 47.0877 0.0000 174.1943 53 K 4.6546 7.8907 118.2652 54.2302 35.4316 174.9907 54 I 4.7607 8.0733 121.7536 59.9096 38.1238 175.7094 55 L 3.8502 8.7448 128.8559 54.5590 42.3312 176.6463 56 S 4.6232 9.1099 118.6940 57.1035 63.7252 174.4962 57 D 4.4669 9.0629 126.7843 57.7592 40.7167 177.8459 58 D 4.7476 7.9981 114.8905 54.0592 41.3321 176.1605 59 V 3.9333 7.7457 121.3615 61.1181 32.4379 173.7852 60 P 4.7571 0.0000 0.0000 62.5522 32.0879 177.1065 61 I 3.8005 8.8907 123.1975 64.2562 37.8062 178.2722 62 R 3.9422 8.1238 116.9795 59.6830 28.7512 178.4194 63 D 4.3795 8.0495 117.9290 56.4078 40.8316 177.2264 64 Y 4.4522 7.7695 115.4713 57.1038 39.2275 175.1304 65 R 3.7620 7.7370 118.4619 57.1136 28.1788 176.9861 66 I 3.6206 7.3631 117.1039 60.4866 38.3642 175.9100 67 D 4.5191 8.8337 128.3531 54.0100 41.6714 177.6764 68 E 4.0699 8.9430 124.8979 58.8226 29.8134 175.4852 69 K 4.2716 8.2143 116.4934 55.0197 32.1290 181.1064 70 N 4.7712 7.6480 115.8727 52.7483 40.7776 173.6168 71 F 5.1879 8.3526 117.3386 56.1356 41.1719 175.9039 72 V 4.4220 8.7703 123.8014 61.8607 32.9383 174.8172 73 V 4.5502 8.6657 128.9942 62.1259 33.3173 174.7825 74 V 4.8606 8.8712 128.0359 60.5028 33.4006 174.6851 75 M 5.0207 9.0864 125.1286 53.2557 35.6859 174.9509 76 V 4.8704 8.2109 120.1687 61.2785 34.3394 175.3767 77 T 4.2592 8.5875 117.3386 61.7822 68.3840 174.1871 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 4.34 0.00 2.24 2.03 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.12 0.00 2 A 8.42 4.19 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 3 V 9.84 4.48 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 0.74 0.00 0.00 0.95 0.00 0.00 4 T 8.40 4.91 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 1.17 0.00 0.00 5 I 8.96 4.42 1.78 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.04 0.77 0.00 0.00 6 T 8.30 4.78 4.23 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 0.00 0.00 0.00 1.22 0.00 0.00 7 L 8.58 5.16 0.00 0.27 1.02 0.57 0.48 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 8 K 8.80 5.08 0.00 1.17 1.39 0.00 1.36 0.00 0.00 1.65 0.00 0.00 2.16 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.17 1.05 7.81 9 T 8.77 5.19 4.54 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 10 L 8.65 3.97 0.00 1.68 1.79 0.91 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 11 Q 8.11 4.29 0.00 2.08 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.58 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 12 Q 8.13 3.63 0.00 2.19 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.56 6.74 0.00 0.00 0.00 0.00 0.00 2.26 2.44 0.00 13 Q 7.82 4.67 0.00 2.09 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.69 0.00 0.00 0.00 0.00 0.00 2.38 2.48 0.00 14 T 8.36 5.78 4.45 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 1.07 0.00 0.00 15 F 7.84 4.84 0.00 3.11 3.07 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 16 K 8.88 5.07 0.00 1.64 1.71 0.00 1.69 0.00 0.00 1.68 0.00 0.00 2.72 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.28 1.42 7.81 17 I 8.66 4.68 1.86 0.00 0.00 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 1.21 1.19 0.93 0.00 0.00 18 R 8.66 5.08 0.00 1.81 1.80 0.00 3.23 0.00 0.00 3.27 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.73 0.00 19 M 8.85 4.87 0.00 2.07 2.26 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.50 0.00 20 E 9.61 4.66 0.00 1.95 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 2.30 2.40 0.00 21 P 0.00 4.28 0.00 2.20 2.30 0.00 3.68 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.94 0.00 22 D 7.91 4.59 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 23 E 7.98 4.14 0.00 2.25 1.91 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 2.33 2.25 0.00 24 T 8.12 4.79 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 25 V 8.29 3.60 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 1.09 0.00 0.00 1.14 0.00 0.00 26 K 8.43 3.86 0.00 1.96 1.82 0.00 1.71 0.00 0.00 1.59 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.48 7.81 27 V 7.51 3.74 2.25 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 1.04 0.00 0.00 0.94 0.00 0.00 28 L 7.96 3.95 0.00 1.82 1.90 0.92 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.22 4.43 0.00 2.04 1.90 0.00 1.85 0.00 0.00 1.94 0.00 0.00 3.04 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.66 1.56 7.81 30 E 8.48 3.99 0.00 2.20 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 2.53 0.00 31 K 8.45 4.01 0.00 1.95 1.89 0.00 1.69 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.64 7.81 32 I 8.15 3.76 2.23 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.88 0.94 0.00 0.00 33 E 8.58 3.99 0.00 2.15 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 2.33 2.49 0.00 34 A 7.93 4.02 1.35 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 0.00 0.00 0.00 35 E 7.92 4.03 0.00 1.90 1.71 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 2.47 2.52 0.00 36 K 8.38 4.14 0.00 1.11 1.06 0.00 1.06 0.00 0.00 0.61 0.00 0.00 2.22 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.30 0.21 7.81 37 G 7.93 4.04 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 0.00 0.00 0.00 38 R 8.32 3.97 0.00 1.80 1.99 0.00 3.25 0.00 0.00 3.15 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 39 D 8.36 4.39 0.00 2.66 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.94 4.38 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.96 4.88 0.00 3.12 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 42 P 0.00 4.58 0.00 2.22 2.29 0.00 3.72 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 2.05 1.93 0.00 43 V 9.10 3.56 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 0.95 0.00 0.00 1.06 0.00 0.00 44 A 8.07 4.11 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 45 G 8.00 3.85 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 0.00 0.00 0.00 0.00 0.00 0.00 46 Q 7.91 4.68 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.70 0.00 0.00 0.00 0.00 0.00 2.58 2.68 0.00 47 K 9.48 4.80 0.00 1.59 1.68 0.00 1.65 0.00 0.00 1.66 0.00 0.00 2.82 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.35 1.53 7.81 48 L 8.56 5.15 0.00 1.53 1.53 0.91 0.89 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 49 I 8.66 5.07 1.89 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 1.12 0.85 0.91 0.00 0.00 50 Y 9.15 4.87 0.00 2.98 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 51 A 8.83 3.52 1.16 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 0.00 0.00 0.00 0.00 0.00 52 G 8.43 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 0.00 0.00 0.00 53 K 7.89 4.65 0.00 1.98 1.72 0.00 1.89 0.00 0.00 1.77 0.00 0.00 3.14 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.41 1.42 7.81 54 I 8.07 4.76 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.40 0.91 0.00 0.00 55 L 8.74 3.85 0.00 1.33 1.26 0.65 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 56 S 9.11 4.62 0.00 4.03 3.87 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 0.00 0.00 0.00 57 D 9.06 4.47 0.00 2.78 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.00 4.75 0.00 2.68 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.75 3.93 2.07 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 0.57 0.00 0.00 0.99 0.00 0.00 60 P 0.00 4.76 0.00 2.19 1.95 0.00 3.73 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.06 0.00 61 I 8.89 3.80 1.98 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 1.56 1.22 1.02 0.00 0.00 62 R 8.12 3.94 0.00 2.07 2.28 0.00 2.81 0.00 0.00 3.15 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.66 0.00 63 D 8.05 4.38 0.00 2.50 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.77 4.45 0.00 3.10 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 65 R 7.74 3.76 0.00 2.04 2.02 0.00 3.17 0.00 0.00 3.25 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 66 I 7.36 3.62 1.61 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.14 0.42 0.00 0.00 67 D 8.83 4.52 0.00 2.79 2.61 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 0.00 0.00 0.00 68 E 8.94 4.07 0.00 2.03 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 2.23 1.88 0.00 69 K 8.21 4.27 0.00 1.76 1.72 0.00 1.75 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.32 1.26 7.81 70 N 7.65 4.77 0.00 2.93 2.92 0.00 0.00 6.82 7.21 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 71 F 8.35 5.19 0.00 2.95 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 72 V 8.77 4.42 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 1.01 0.00 0.00 0.74 0.00 0.00 73 V 8.67 4.55 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 1.07 0.00 0.00 0.95 0.00 0.00 74 V 8.87 4.86 2.33 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 1.02 0.00 0.00 1.21 0.00 0.00 75 M 9.09 5.02 0.00 1.93 1.99 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.62 0.00 76 V 8.21 4.87 1.83 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 0.72 0.00 0.00 0.63 0.00 0.00 77 T 8.59 4.26 4.23 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 0.00 0.00 0.00 1.20 0.00 0.00