NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.8729 8.3544 109.7336 45.3487 0.0000 174.3292 2 S 4.2269 8.2752 114.8912 56.6729 60.7661 171.4678 3 S 4.5179 8.6378 119.7155 59.3915 65.0219 174.4254 4 G 4.1215 7.3119 104.9046 44.7954 0.0000 175.8746 5 S 4.2560 8.8577 120.0521 58.2935 62.8984 173.2366 6 S 4.7333 9.2753 114.3320 56.2448 65.1567 172.2255 7 G 3.4427 8.4077 119.3337 45.8404 0.0000 173.5194 8 S 5.1235 8.1472 113.7691 58.8495 63.5364 176.7116 9 E 4.1749 8.6036 123.7909 59.1382 29.3434 177.7294 10 A 3.4454 7.7697 120.5228 54.7405 18.0621 179.2115 11 W 4.5311 7.7656 116.0094 60.0510 28.8673 178.1491 12 E 4.2423 8.3502 117.6838 58.4621 28.9696 177.0649 13 Y 4.6338 8.2582 116.4596 57.3385 39.2854 175.0881 14 F 5.4639 8.8030 117.4136 56.5081 43.8284 173.5735 15 H 5.1534 9.6055 116.8074 53.8590 31.6347 172.5809 16 L 4.8351 8.8815 122.4814 54.6953 41.2543 176.4979 17 A 4.8123 8.2049 124.7314 49.8638 21.0406 175.1887 18 P 4.4765 0.0000 0.0000 62.3378 32.3382 176.7732 19 A 3.9924 8.8977 123.5108 55.8699 18.4193 180.0697 20 R 3.5577 7.9408 108.9154 56.6243 28.5805 174.9462 21 A 4.3405 7.4763 120.5122 52.7365 21.9454 177.3830 22 G 3.7574 8.9294 108.1212 48.9921 0.0000 174.3634 23 H 4.2255 8.1082 119.7759 55.3929 30.4023 174.4720 24 H 4.2412 8.9479 122.4566 55.1056 28.5729 172.9215 25 P 4.5919 0.0000 0.0000 62.6362 32.0999 174.6462 26 N 4.2409 7.8353 114.2560 54.9051 37.0779 174.9314 27 Q 4.2708 8.1202 115.9585 57.3206 28.6785 174.4677 28 Y 4.7250 7.7960 113.6645 55.7434 43.0908 174.2180 29 A 5.0793 8.3892 121.4672 50.6642 22.4767 175.3286 30 T 4.6476 8.9343 120.3655 62.0883 70.2165 174.0634 31 C 3.7848 8.9262 128.7310 59.4950 32.1620 174.0690 32 R 4.1878 8.6638 125.1626 57.3683 29.7305 177.7680 33 L 4.2170 7.6874 119.5063 56.6819 42.3829 177.1116 34 C 4.5450 8.0012 110.4445 58.7098 31.2943 174.6204 35 G 4.6219 8.2887 107.7976 45.3976 0.0000 172.7695 36 R 4.7131 7.9354 117.6047 54.0253 32.7681 175.7721 37 Q 4.7026 8.6372 122.0212 56.0674 29.5681 176.2503 38 V 4.3843 9.2595 123.4811 60.7343 33.5358 174.9145 39 S 3.8937 8.5420 121.7358 58.3336 63.4672 172.4293 40 R 4.1796 8.5769 115.3665 54.9833 33.0999 179.1891 41 G 3.7884 7.7709 107.2039 43.6825 0.0000 170.7580 42 P 4.3131 0.0000 0.0000 63.4215 32.2157 176.1814 43 G 4.0045 8.4416 106.3367 46.8090 0.0000 172.2297 44 V 4.1894 7.5110 117.9806 64.7264 34.4578 176.5134 45 N 4.8620 8.0117 116.8816 53.1060 35.9225 175.2425 46 V 4.3367 7.6771 114.4463 61.0969 32.5564 177.3305 47 G 4.3227 8.1389 115.5681 45.6949 0.0000 175.7034 48 T 4.1330 7.2497 122.1585 60.5403 67.5197 173.1439 49 T 3.7412 8.5053 119.3109 63.9182 69.0731 174.9743 50 A 3.8231 8.6736 128.2317 55.2275 18.3926 179.3663 51 L 3.1433 7.3946 116.8764 57.6009 41.6068 179.3134 52 W 4.3533 7.8429 118.9297 60.0594 28.9785 178.3916 53 K 3.8979 7.6996 117.7453 60.2486 31.5890 178.7258 54 H 4.2778 8.6580 118.4695 59.0782 29.8906 177.3284 55 L 4.0129 7.8579 120.4645 57.6103 41.3889 178.8751 56 K 4.3097 8.4892 115.8945 57.6052 32.3141 178.7190 57 S 4.3226 7.5945 113.7983 60.4532 62.5196 174.1748 58 M 4.4842 7.6770 115.8029 56.3412 33.0951 176.2559 59 H 4.7282 7.8301 115.2624 55.5864 29.3739 177.0569 60 R 3.9169 8.0350 123.9842 60.0014 29.6552 178.0003 61 E 3.9914 8.0908 117.6268 59.1100 29.4969 178.6621 62 E 3.9115 8.0249 118.9095 59.2572 29.5603 178.5809 63 L 4.1058 7.5628 118.6578 57.3770 41.8503 178.9485 64 E 4.1426 7.8456 116.7828 59.3583 29.5296 179.1203 65 K 4.0902 8.2232 118.6852 58.7569 32.6127 177.1508 66 S 4.3396 8.2007 113.5388 58.0276 63.9109 174.2736 67 G 3.8780 8.1709 108.8923 46.0551 0.0000 175.6108 68 H 4.8942 7.6575 114.9529 53.4153 29.8266 174.3429 69 G 3.6294 8.1933 113.6592 45.1915 0.0000 171.1146 70 Q 4.6269 8.0867 117.8212 53.7617 31.6551 176.2679 71 S 4.5613 7.8814 114.0061 57.1427 62.7692 175.6700 72 G 4.1079 7.3457 105.2350 44.2818 0.0000 171.7213 73 P 4.3820 0.0000 0.0000 65.3045 32.0082 179.0306 74 S 4.8113 7.7130 112.3713 56.6802 63.3383 173.5400 75 S 4.6272 7.7967 112.9878 58.0043 65.5839 173.3824 76 G 3.7061 8.3653 113.9751 45.9234 0.0000 172.2809 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 G 8.35 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 0.00 0.00 0.00 2 S 8.28 4.23 0.00 3.95 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 3 S 8.64 4.52 0.00 3.88 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 4 G 7.31 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 5 S 8.86 4.26 0.00 4.00 3.94 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 6 S 9.28 4.73 0.00 3.82 3.75 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 7 G 8.41 3.44 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 0.00 8 S 8.15 5.12 0.00 4.09 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 0.00 9 E 8.60 4.17 0.00 2.29 2.39 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 2.38 2.43 0.00 10 A 7.77 3.45 -0.20 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 11 W 7.77 4.53 0.00 3.67 3.23 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 12 E 8.35 4.24 0.00 1.38 1.61 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 2.45 2.41 0.00 13 Y 8.26 4.63 0.00 2.74 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 14 F 8.80 5.46 0.00 2.86 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 9.61 5.15 0.00 3.19 3.44 0.00 5.45 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 16 L 8.88 4.84 0.00 1.56 1.68 0.66 1.09 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 17 A 8.20 4.81 1.33 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 0.00 0.00 0.00 0.00 0.00 0.00 18 P 0.00 4.48 0.00 2.20 2.08 0.00 3.82 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.97 0.00 19 A 8.90 3.99 1.41 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 0.00 0.00 0.00 20 R 7.94 3.56 0.00 1.99 2.19 0.00 3.13 0.00 0.00 3.23 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.81 0.00 21 A 7.48 4.34 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 22 G 8.93 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 23 H 8.11 4.23 0.00 3.18 3.23 0.00 5.76 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 H 8.95 4.24 0.00 3.31 3.35 0.00 5.78 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 P 0.00 4.59 0.00 2.21 2.22 0.00 3.59 0.00 0.00 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.93 0.00 26 N 7.84 4.24 0.00 3.05 2.99 0.00 0.00 7.14 6.85 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 27 Q 8.12 4.27 0.00 2.26 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.09 6.64 0.00 0.00 0.00 0.00 0.00 2.63 2.47 0.00 28 Y 7.80 4.73 0.00 2.92 2.89 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 29 A 8.39 5.08 1.40 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 0.00 0.00 0.00 0.00 0.00 0.00 30 T 8.93 4.65 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 1.22 0.00 0.00 31 C 8.93 3.78 0.00 3.07 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 32 R 8.66 4.19 0.00 1.59 1.91 0.00 3.27 0.00 0.00 3.37 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.62 0.00 33 L 7.69 4.22 0.00 1.26 1.33 0.24 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 34 C 8.00 4.55 0.00 3.07 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 35 G 8.29 4.62 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 0.00 0.00 0.00 36 R 7.94 4.71 0.00 1.80 1.84 0.00 3.18 0.00 0.00 3.36 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.66 0.00 37 Q 8.64 4.70 0.00 2.02 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.90 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 38 V 9.26 4.38 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 0.87 0.00 0.00 1.00 0.00 0.00 39 S 8.54 3.89 0.00 3.19 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 40 R 8.58 4.18 0.00 1.75 1.84 0.00 3.28 0.00 0.00 3.13 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.51 0.00 41 G 7.77 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 42 P 0.00 4.31 0.00 2.19 2.07 0.00 3.90 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 43 G 8.44 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 44 V 7.51 4.19 2.09 0.00 0.00 0.00 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 0.97 0.00 0.00 45 N 8.01 4.86 0.00 2.80 2.84 0.00 0.00 6.75 7.77 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 46 V 7.68 4.34 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 0.82 0.00 0.00 0.96 0.00 0.00 47 G 8.14 4.32 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 0.00 48 T 7.25 4.13 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 1.21 0.00 0.00 49 T 8.51 3.74 4.21 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 0.89 0.00 0.00 50 A 8.67 3.82 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 51 L 7.39 3.14 0.00 0.88 0.37 -1.02 -0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 52 W 7.84 4.35 0.00 3.45 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 53 K 7.70 3.90 0.00 2.09 1.91 0.00 1.65 0.00 0.00 1.57 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.49 1.51 7.81 54 H 8.66 4.28 0.00 3.22 3.59 0.00 5.78 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 L 7.86 4.01 0.00 1.91 1.55 0.34 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 56 K 8.49 4.31 0.00 1.72 1.89 0.00 1.95 0.00 0.00 1.67 0.00 0.00 3.23 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.56 1.70 7.81 57 S 7.59 4.32 0.00 4.01 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 58 M 7.68 4.48 0.00 1.99 1.92 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 2.15 0.00 59 H 7.83 4.73 0.00 3.18 3.18 0.00 5.64 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 60 R 8.04 3.92 0.00 2.00 1.93 0.00 3.34 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.69 0.00 61 E 8.09 3.99 0.00 2.05 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 2.40 2.36 0.00 62 E 8.02 3.91 0.00 2.06 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 0.00 2.21 2.44 0.00 63 L 7.56 4.11 0.00 1.73 1.86 1.12 0.52 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 64 E 7.85 4.14 0.00 1.99 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 0.00 2.38 2.49 0.00 65 K 8.22 4.09 0.00 1.92 1.99 0.00 1.82 0.00 0.00 1.77 0.00 0.00 3.10 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.47 7.81 66 S 8.20 4.34 0.00 4.03 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 67 G 8.17 3.88 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 0.00 0.00 0.00 68 H 7.66 4.89 0.00 3.42 3.38 0.00 5.70 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 G 8.19 3.63 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 0.00 0.00 0.00 70 Q 8.09 4.63 0.00 2.08 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 7.44 0.00 0.00 0.00 0.00 0.00 2.21 2.27 0.00 71 S 7.88 4.56 0.00 3.11 3.16 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 72 G 7.35 4.11 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 P 0.00 4.38 0.00 2.18 2.18 0.00 3.66 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.94 0.00 74 S 7.71 4.81 0.00 3.94 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 75 S 7.80 4.63 0.00 3.75 3.65 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 0.00 0.00 0.00 0.00 76 G 8.37 3.71 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 0.00 0.00 0.00 0.00 0.00 0.00