NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 S 4.5243 8.3349 115.2843 58.5952 63.6084 172.4324 0 H 4.7050 8.1568 118.3606 53.3442 32.4936 172.4694 1 M 4.1552 8.5644 122.6899 58.3608 33.3060 175.3510 2 S 4.4927 7.4726 110.7193 56.5501 65.6492 173.2878 3 K 4.2197 8.3616 120.3677 57.3990 32.9669 175.3996 4 I 4.5963 8.2076 113.6011 59.2752 41.6721 174.0179 5 K 5.0297 8.5603 121.2569 55.1208 35.4450 175.6324 6 G 4.3639 8.5343 107.6531 46.5147 0.0000 171.6588 7 N 5.5542 8.3100 116.7928 50.8999 41.7550 175.0396 8 V 3.8251 8.6083 123.8518 63.3557 32.0894 176.3947 9 K 4.2263 9.1684 131.0624 58.8654 32.3803 176.6535 10 W 5.4599 7.7933 115.1640 55.6042 31.7313 172.8918 11 F 4.8809 8.8133 122.7207 57.2271 42.0646 173.1352 12 N 4.5869 8.8986 126.4470 52.9759 38.4798 175.4346 13 E 4.4814 8.9311 126.9564 59.0586 30.2603 179.1541 14 S 4.4085 8.2196 114.2294 61.2839 63.2433 175.7644 15 K 4.0337 8.2772 118.2297 57.1665 32.3084 176.9994 16 G 3.8498 9.3195 107.5167 45.5935 0.0000 172.6659 17 F 4.8909 5.5872 111.4269 55.1830 41.6219 173.7050 18 G 2.8337 7.1751 107.6616 45.6254 0.0000 172.0236 19 F 4.9090 7.3519 118.3690 55.6631 43.8690 174.0107 20 I 4.7030 8.7124 122.4151 59.8154 40.2684 174.8889 21 T 4.9235 8.6892 124.0378 61.0624 69.5049 173.2056 22 P 5.0515 0.0000 0.0000 61.9564 32.1845 177.6301 23 E 4.0174 9.0340 119.8960 59.0492 29.4631 177.6111 24 D 4.5732 8.1569 116.8761 52.9432 39.7996 177.1814 25 G 3.9144 7.8301 107.8834 45.6391 0.0000 173.9919 26 S 4.5544 8.0116 114.7143 56.4564 64.3697 173.9864 27 K 4.1882 8.3019 119.5609 56.6380 32.5534 176.4149 28 D 4.7909 8.6187 119.8193 55.0310 42.2842 175.3252 29 V 4.8017 8.8156 122.2952 60.8996 34.0782 174.7459 30 F 3.7237 8.8892 130.9291 57.8572 40.6919 174.1669 31 V 4.1786 7.2280 124.6252 59.9478 34.4138 173.9202 32 H 5.1075 8.1236 123.9634 53.8745 32.2447 175.2148 33 F 4.2705 8.5113 118.9573 59.8168 37.7154 177.7502 34 S 3.9584 6.7181 114.2348 60.3506 62.9264 174.9483 35 A 4.1120 7.9645 123.8688 53.7054 18.6002 177.1969 36 I 4.2529 7.4068 117.8308 61.2840 37.4999 176.2994 37 Q 4.2494 8.7844 124.7721 57.1490 29.2497 176.7468 38 T 3.9328 7.6930 108.1053 61.4057 69.1276 173.7721 39 N 4.3585 8.4860 121.7597 54.7946 39.6771 176.4668 40 G 3.8297 8.5384 107.0445 44.6006 0.0000 172.2910 41 F 4.0900 8.5949 123.6357 57.7109 39.8115 175.9129 42 K 4.0875 7.6473 128.2378 56.0920 32.0641 175.9596 43 T 4.4826 7.7833 116.9224 61.1471 70.3628 171.9892 44 L 4.6379 7.1021 122.1413 52.7594 45.7069 175.7893 45 A 4.7855 8.6914 123.7726 49.7991 21.1824 176.2913 46 E 4.1102 8.7063 121.7759 57.9796 29.9783 177.7015 47 G 4.0037 9.1547 114.7015 45.1990 0.0000 173.4979 48 Q 4.1195 8.0457 122.2659 56.2688 30.3900 175.3860 49 R 4.7886 8.5352 124.7415 56.1104 31.7292 175.8823 50 V 5.0146 8.9711 115.8146 59.8432 36.9289 173.6250 51 E 5.3605 8.8659 122.8465 54.8188 32.8606 174.5128 52 F 5.1493 8.5081 119.0243 56.6503 41.8751 172.2576 53 E 4.8489 9.1358 119.0829 54.8156 32.1280 175.2392 54 I 5.1726 8.1377 122.5305 59.8305 39.7212 175.0818 55 T 4.6131 8.9446 116.0741 59.8215 72.1354 173.2580 56 N 4.2705 8.7529 117.4318 53.9929 36.3872 176.3914 57 G 3.7584 8.3614 107.3135 48.7959 0.0000 174.7292 58 A 4.1335 7.9568 121.5144 53.6136 18.8905 177.2900 59 K 4.2826 7.5218 116.0302 55.5757 34.7058 176.0849 60 G 3.9107 8.9009 117.3347 45.9327 0.0000 171.4697 61 P 4.8564 0.0000 0.0000 62.5110 33.2139 177.0142 62 S 5.2918 9.2303 117.7356 56.7440 67.1605 173.1277 63 A 5.0548 8.8277 124.7919 51.5063 19.6237 176.7113 64 A 4.6280 8.8272 121.6343 50.2121 23.2475 175.4904 65 N 4.3764 8.6064 113.2047 54.3393 36.0519 175.2706 66 V 4.3213 8.0074 118.9861 62.8101 32.9445 175.0571 67 T 4.9914 9.0626 118.1207 59.5172 72.0060 173.0806 68 A 4.4743 8.5077 125.8595 51.8710 19.3685 177.4124 69 L 4.2336 8.7015 121.9703 54.9443 41.4388 176.9919 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 S 8.33 4.52 0.00 3.85 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 0 H 8.16 4.71 0.00 3.14 3.24 0.00 5.95 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 M 8.56 4.16 0.00 1.94 2.07 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.57 0.00 2 S 7.47 4.49 0.00 3.93 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 3 K 8.36 4.22 0.00 1.70 1.80 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.74 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.35 1.38 7.81 4 I 8.21 4.60 1.77 0.00 0.00 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 0.60 -0.24 0.78 0.00 0.00 5 K 8.56 5.03 0.00 1.89 1.76 0.00 1.70 0.00 0.00 1.64 0.00 0.00 2.99 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.34 1.31 7.81 6 G 8.53 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.31 5.55 0.00 2.69 2.72 0.00 0.00 7.09 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 8 V 8.61 3.83 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 1.08 0.00 0.00 0.84 0.00 0.00 9 K 9.17 4.23 0.00 1.86 2.05 0.00 1.86 0.00 0.00 1.84 0.00 0.00 3.15 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.64 1.75 7.81 10 W 7.79 5.46 0.00 3.44 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.81 4.88 0.00 2.98 3.06 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.90 4.59 0.00 2.72 2.04 0.00 0.00 6.80 7.48 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 13 E 8.93 4.48 0.00 2.12 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 0.00 2.79 2.52 0.00 14 S 8.22 4.41 0.00 3.96 3.91 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 15 K 8.28 4.03 0.00 1.01 1.71 0.00 1.94 0.00 0.00 1.77 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.46 7.81 16 G 9.32 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 17 F 5.59 4.89 0.00 2.96 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.18 2.83 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 F 7.35 4.91 0.00 2.55 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 20 I 8.71 4.70 1.32 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.48 0.58 0.00 0.00 21 T 8.69 4.92 4.29 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 1.27 0.00 0.00 22 P 0.00 5.05 0.00 2.48 2.15 0.00 3.85 0.00 0.00 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.33 0.00 23 E 9.03 4.02 0.00 2.06 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 0.00 2.40 2.26 0.00 24 D 8.16 4.57 0.00 2.80 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 25 G 7.83 3.91 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 0.00 0.00 0.00 26 S 8.01 4.55 0.00 4.07 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 27 K 8.30 4.19 0.00 1.94 1.90 0.00 1.65 0.00 0.00 1.76 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.55 7.81 28 D 8.62 4.79 0.00 2.61 2.83 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 0.00 0.00 0.00 0.00 29 V 8.82 4.80 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 0.97 0.00 0.00 1.15 0.00 0.00 30 F 8.89 3.72 0.00 2.73 2.83 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 0.00 0.00 0.00 0.00 31 V 7.23 4.18 1.81 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 0.39 0.00 0.00 0.71 0.00 0.00 32 H 8.12 5.11 0.00 3.18 3.01 0.00 5.88 0.00 0.00 0.00 0.00 6.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 F 8.51 4.27 0.00 3.11 3.46 0.00 0.00 0.00 0.00 0.00 0.00 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 S 6.72 3.96 0.00 3.82 3.52 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 0.00 0.00 0.00 0.00 35 A 7.96 4.11 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.41 4.25 1.91 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.48 0.85 0.00 0.00 37 Q 8.78 4.25 0.00 2.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.80 0.00 0.00 0.00 0.00 0.00 2.58 2.42 0.00 38 T 7.69 3.93 4.22 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 0.00 0.00 0.00 1.16 0.00 0.00 39 N 8.49 4.36 0.00 2.74 2.81 0.00 0.00 7.18 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 40 G 8.54 3.83 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 F 8.59 4.09 0.00 2.97 2.99 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 42 K 7.65 4.09 0.00 1.63 1.84 0.00 1.97 0.00 0.00 1.97 0.00 0.00 2.96 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.39 1.51 7.81 43 T 7.78 4.48 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 1.30 0.00 0.00 44 L 7.10 4.64 0.00 0.33 1.06 0.44 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 45 A 8.69 4.79 1.23 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 46 E 8.71 4.11 0.00 2.08 1.97 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 2.38 2.60 0.00 47 G 9.15 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.05 4.12 0.00 2.18 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.94 0.00 0.00 0.00 0.00 0.00 2.31 2.32 0.00 49 R 8.54 4.79 0.00 1.82 1.85 0.00 3.14 0.00 0.00 3.34 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.67 0.00 50 V 8.97 5.01 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 0.62 0.00 0.00 0.95 0.00 0.00 51 E 8.87 5.36 0.00 2.01 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.15 0.00 52 F 8.51 5.15 0.00 3.17 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 53 E 9.14 4.85 0.00 1.92 1.85 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 2.19 2.22 0.00 54 I 8.14 5.17 1.78 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.60 1.00 0.00 0.00 55 T 8.94 4.61 4.26 0.00 0.00 0.00 0.00 0.00 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 56 N 8.75 4.27 0.00 2.98 2.90 0.00 0.00 6.77 7.82 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 57 G 8.36 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.96 4.13 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 59 K 7.52 4.28 0.00 1.67 1.67 0.00 1.92 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.32 1.43 7.81 60 G 8.90 3.91 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 0.00 0.00 0.00 61 P 0.00 4.86 0.00 2.23 2.41 0.00 3.90 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 2.20 1.93 0.00 62 S 9.23 5.29 0.00 3.78 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 63 A 8.83 5.05 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 64 A 8.83 4.63 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 65 N 8.61 4.38 0.00 2.90 2.92 0.00 0.00 6.91 7.68 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 66 V 8.01 4.32 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 0.92 0.00 0.00 nan 0.00 0.00 67 T 9.06 4.99 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 1.25 0.00 0.00 68 A 8.51 4.47 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 69 L 8.70 4.23 0.00 1.66 1.59 0.98 0.73 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