NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3891 8.2893 120.3498 55.0308 33.3639 175.7478 2 S 4.1974 8.4044 121.4677 57.7809 65.0501 173.6015 3 A 4.0668 8.7004 123.9079 55.0999 18.4449 180.9799 4 Q 3.8864 8.0600 117.7385 59.4979 29.2952 178.4347 5 V 3.7387 7.5768 118.7822 66.1098 31.5869 177.6370 6 M 4.0275 8.0412 117.9367 58.7268 32.0551 178.2909 7 L 4.0404 7.9971 119.1520 57.6870 41.7255 179.1461 8 E 3.9765 8.5563 119.0508 59.5645 29.3590 179.1199 9 E 3.9058 8.3193 119.1550 59.2770 29.7162 178.4164 10 M 3.8134 7.9990 117.9276 58.6171 32.2608 177.9550 11 A 4.1708 8.3524 121.1995 55.2062 18.4966 179.4168 12 R 3.8609 8.1897 117.2093 59.5344 30.1901 178.4038 13 K 3.7607 8.1459 119.5016 59.8528 32.0542 178.2298 14 Y 4.2191 7.6481 116.3901 61.0299 37.8170 178.3904 15 A 3.7075 8.3814 122.0127 55.1914 18.4956 179.7522 16 I 3.6447 8.1091 118.6696 64.5965 37.1851 178.3843 17 N 4.2567 8.2220 117.0702 56.1931 38.2714 177.3925 18 A 3.5331 7.8781 122.1775 54.9716 18.3296 179.9344 19 V 3.5349 7.5420 116.7997 65.6869 31.5702 178.1258 20 K 3.8525 8.0008 119.2592 59.5623 32.1388 178.5856 21 A 3.9542 7.9481 120.9479 55.0596 18.2268 178.9337 22 D 4.3088 8.3578 116.8632 57.7415 41.1526 178.9124 23 K 4.1468 7.9972 116.9379 58.7984 32.1295 178.3286 24 E 4.3488 7.9102 116.8796 55.9213 29.6451 176.8043 25 G 3.8226 7.8297 107.1979 47.0465 0.0000 174.8749 26 N 4.7012 7.9648 120.0317 50.9791 37.5542 174.0209 27 A 4.0057 8.1556 127.4397 54.7228 18.7695 178.6740 28 E 3.8530 8.0952 116.9992 59.6292 29.9765 178.7183 29 E 3.9709 8.1724 117.8845 59.1471 29.4769 179.0459 30 A 3.8554 8.2037 120.9573 55.2043 18.4321 179.6652 31 I 3.8326 8.1773 118.6397 64.9298 37.3433 178.6092 32 T 3.8300 8.2416 116.8530 67.0131 68.3103 176.3977 33 N 4.2915 7.9271 117.5941 56.2501 38.4578 177.1351 34 Y 4.0348 7.8944 118.3055 61.1218 37.9233 178.9063 35 K 4.0294 8.3603 119.5011 59.4617 32.2354 179.6205 36 K 3.6853 7.8414 118.2139 58.9150 31.6885 179.3801 37 A 4.1289 8.0388 121.3010 55.1230 18.3353 179.6150 38 I 3.7449 8.1940 118.7927 64.6392 37.2482 178.1964 39 E 3.9104 8.3127 120.1108 59.3559 29.4459 179.0715 40 V 3.6116 7.6969 117.7720 66.0175 31.5768 178.0586 41 L 3.8265 8.3913 118.9382 57.5461 41.4117 179.3303 42 A 3.9928 8.6556 121.2703 55.0400 18.2977 179.4585 43 Q 3.8745 8.0454 118.0976 59.2712 29.1028 178.4137 44 L 4.0237 7.8797 119.9993 57.7593 41.0390 179.5192 45 V 3.7940 7.8539 118.1409 66.3751 31.2201 178.1524 46 S 4.1456 7.9182 113.3117 61.7755 62.7533 176.5047 47 L 3.9194 7.6801 120.3564 56.5941 41.8850 176.9270 48 Y 4.9669 8.1674 116.8528 56.9042 39.1686 177.3522 49 R 4.0279 8.4274 121.0825 58.5147 30.2454 176.3097 50 D 4.7123 8.0665 113.9547 53.9485 41.6026 176.3979 51 G 4.0220 7.9144 110.4493 44.3109 0.0000 175.2265 52 S 4.1888 8.3891 113.0818 61.2245 63.5605 176.8022 53 T 3.7465 7.7339 117.1713 65.7778 67.9353 176.1138 54 A 3.8927 7.3483 122.1813 55.1445 18.2614 179.4198 55 A 3.9231 7.4040 119.4882 55.3198 18.4008 180.0324 56 I 3.6143 7.4287 117.7995 64.5728 37.2539 177.8245 57 Y 4.4255 7.5046 117.6158 61.5331 37.6830 178.9257 58 E 4.0171 8.6617 119.6239 59.2689 29.5201 179.1303 59 Q 3.9087 8.2484 119.7434 59.6172 29.0463 178.4637 60 M 3.6802 8.1179 119.5914 57.9474 31.9073 178.5565 61 I 3.7361 7.8352 120.2060 64.7691 37.2985 178.1806 62 N 4.3630 7.8904 116.6649 56.2089 38.3658 177.3577 63 E 3.8726 7.9522 119.9990 59.7204 29.4752 179.1448 64 Y 4.0949 7.9041 116.9425 60.8801 38.0102 178.4295 65 K 3.9262 8.5425 119.9181 59.7039 32.1490 179.6267 66 R 3.9369 8.1879 118.3611 59.0905 29.8805 179.1144 67 R 3.8323 7.9976 118.6784 59.1026 29.8943 178.4396 68 I 3.6715 7.7350 119.9547 64.6892 36.9490 178.2605 69 E 3.9486 7.8196 117.4907 59.1205 29.5169 179.4759 70 V 3.7110 7.6125 117.9799 66.1745 31.5991 178.2408 71 L 4.0611 8.1436 118.7885 57.5014 41.1802 179.2747 72 K 3.9041 8.1531 119.3763 59.7330 32.0987 178.3486 73 E 4.1234 7.9204 117.3086 57.8123 29.6398 177.3941 74 L 4.3066 7.0763 118.2296 54.2162 42.8706 176.8368 75 I 3.6156 8.2874 112.9369 61.6208 38.8754 173.6884 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 8.29 4.39 0.00 2.00 2.06 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 2.48 2.54 0.00 2 S 8.40 4.20 0.00 4.19 4.01 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 3 A 8.70 4.07 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.06 3.89 0.00 1.64 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.85 0.00 0.00 0.00 0.00 0.00 2.40 2.04 0.00 5 V 7.58 3.74 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 0.94 0.00 0.00 0.91 0.00 0.00 6 M 8.04 4.03 0.00 2.17 2.18 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.59 0.00 7 L 8.00 4.04 0.00 1.97 1.70 1.02 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 8 E 8.56 3.98 0.00 2.21 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 0.00 2.49 2.49 0.00 9 E 8.32 3.91 0.00 2.08 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 0.00 2.28 2.32 0.00 10 M 8.00 3.81 0.00 2.32 2.12 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 2.54 2.72 0.00 11 A 8.35 4.17 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 R 8.19 3.86 0.00 2.03 2.14 0.00 3.12 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 13 K 8.15 3.76 0.00 1.69 1.77 0.00 1.45 0.00 0.00 1.47 0.00 0.00 2.36 0.00 0.00 2.63 0.00 0.00 0.00 0.00 0.99 1.30 7.81 14 Y 7.65 4.22 0.00 3.22 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 15 A 8.38 3.71 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.11 3.64 1.83 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 1.53 0.68 0.88 0.00 0.00 17 N 8.22 4.26 0.00 2.96 2.83 0.00 0.00 6.94 6.52 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 18 A 7.88 3.53 0.23 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 0.00 0.00 0.00 19 V 7.54 3.53 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 1.04 0.00 0.00 1.03 0.00 0.00 20 K 8.00 3.85 0.00 1.95 1.89 0.00 1.67 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.54 1.44 7.81 21 A 7.95 3.95 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 22 D 8.36 4.31 0.00 2.95 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 23 K 8.00 4.15 0.00 1.90 1.87 0.00 1.76 0.00 0.00 1.72 0.00 0.00 3.07 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.50 1.68 7.81 24 E 7.91 4.35 0.00 2.08 1.98 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 2.32 2.38 0.00 25 G 7.83 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 26 N 7.96 4.70 0.00 2.79 2.69 0.00 0.00 7.11 7.47 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 27 A 8.16 4.01 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 28 E 8.10 3.85 0.00 2.09 1.95 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 2.37 2.46 0.00 29 E 8.17 3.97 0.00 2.00 1.95 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 2.38 2.31 0.00 30 A 8.20 3.86 1.47 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 0.00 0.00 31 I 8.18 3.83 2.08 0.00 0.00 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 1.60 0.82 0.95 0.00 0.00 32 T 8.24 3.83 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 33 N 7.93 4.29 0.00 2.66 2.96 0.00 0.00 7.09 7.15 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 34 Y 7.89 4.03 0.00 3.11 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 35 K 8.36 4.03 0.00 1.92 1.83 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.70 7.81 36 K 7.84 3.69 0.00 1.20 0.74 0.00 1.35 0.00 0.00 1.16 0.00 0.00 2.85 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.08 1.31 7.81 37 A 8.04 4.13 1.49 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 0.00 0.00 38 I 8.19 3.74 2.08 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.94 0.95 0.00 0.00 39 E 8.31 3.91 0.00 2.09 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 2.29 2.30 0.00 40 V 7.70 3.61 2.17 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 1.05 0.00 0.00 1.14 0.00 0.00 41 L 8.39 3.83 0.00 1.95 1.73 1.14 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 42 A 8.66 3.99 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 43 Q 8.05 3.87 0.00 2.19 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.74 0.00 0.00 0.00 0.00 0.00 2.35 2.42 0.00 44 L 7.88 4.02 0.00 1.31 0.82 0.56 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 45 V 7.85 3.79 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 1.15 0.00 0.00 1.18 0.00 0.00 46 S 7.92 4.15 0.00 4.01 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 47 L 7.68 3.92 0.00 1.24 0.24 0.89 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 48 Y 8.17 4.97 0.00 3.18 2.97 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.43 4.03 0.00 1.94 2.01 0.00 3.05 0.00 0.00 3.21 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 50 D 8.07 4.71 0.00 2.73 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 51 G 7.91 4.02 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 0.00 52 S 8.39 4.19 0.00 3.96 4.10 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 0.00 0.00 0.00 0.00 53 T 7.73 3.75 3.61 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 0.85 0.00 0.00 54 A 7.35 3.89 1.49 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 0.00 0.00 55 A 7.40 3.92 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 56 I 7.43 3.61 1.81 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 1.58 0.69 0.90 0.00 0.00 57 Y 7.50 4.43 0.00 3.18 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 58 E 8.66 4.02 0.00 2.19 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 2.38 2.45 0.00 59 Q 8.25 3.91 0.00 2.19 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.82 0.00 0.00 0.00 0.00 0.00 2.28 2.36 0.00 60 M 8.12 3.68 0.00 1.62 2.02 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.83 0.00 61 I 7.84 3.74 2.04 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.75 0.94 0.00 0.00 62 N 7.89 4.36 0.00 2.79 2.82 0.00 0.00 7.10 9.01 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 63 E 7.95 3.87 0.00 1.81 1.87 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 2.25 2.42 0.00 64 Y 7.90 4.09 0.00 3.08 2.85 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 65 K 8.54 3.93 0.00 1.95 1.85 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.70 7.81 66 R 8.19 3.94 0.00 2.05 1.93 0.00 3.10 0.00 0.00 3.07 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.60 0.00 67 R 8.00 3.83 0.00 1.73 1.40 0.00 3.13 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 68 I 7.74 3.67 2.03 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.79 0.92 0.00 0.00 69 E 7.82 3.95 0.00 2.09 2.00 0.00 0.00 0.00 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 2.45 0.00 70 V 7.61 3.71 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 1.04 0.00 0.00 1.00 0.00 0.00 71 L 8.14 4.06 0.00 1.77 1.75 1.18 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 72 K 8.15 3.90 0.00 1.94 2.00 0.00 1.80 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.50 7.81 73 E 7.92 4.12 0.00 2.15 2.00 0.00 0.00 0.00 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 2.49 0.00 74 L 7.08 4.31 0.00 1.68 1.60 0.94 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 75 I 8.29 3.62 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 1.29 0.43 0.92 0.00 0.00