NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5998 8.3044 120.6106 55.4771 33.8198 173.9818 2 V 4.3170 8.9406 123.2701 60.8648 34.6572 172.8002 3 T 5.0529 8.8162 125.2623 61.8205 72.4119 172.2927 4 A 5.0840 8.8382 126.1714 50.6531 23.5080 174.6610 5 F 5.0860 9.3678 118.4765 55.6623 42.2186 174.6459 6 I 4.8774 9.1456 124.4338 59.5760 39.8227 174.4745 7 L 4.8868 8.7445 127.8978 53.6983 43.4584 175.7760 8 M 5.4989 9.2622 122.2292 53.7115 36.8799 174.1447 9 V 4.8879 8.8961 121.9831 61.4817 34.0820 174.6792 10 T 5.2046 9.0327 116.9143 59.1805 72.3458 173.3710 11 A 4.4317 8.9725 123.2223 51.0246 19.6787 177.2776 12 A 4.0968 8.4749 123.9946 53.8671 18.7400 178.3468 13 G 3.9737 9.1192 111.9364 45.6897 0.0000 174.4244 14 K 4.4856 7.8041 117.8082 55.7215 33.0203 177.5231 15 E 3.9360 8.1561 119.0418 59.6371 29.2595 179.1109 16 R 3.8483 7.9041 119.2539 59.0335 30.4257 178.1584 17 E 3.9901 8.1060 117.0439 59.3148 29.5703 179.1485 18 V 3.5502 8.0382 119.3405 65.9528 31.5578 177.5168 19 M 3.9991 8.2691 118.2169 58.8985 31.7860 178.0480 20 E 3.9460 8.0423 117.4302 59.3417 29.4732 179.1901 21 K 4.1378 7.9593 118.0858 59.3776 32.0263 179.4883 22 L 4.0840 8.1459 119.3453 57.8530 41.3892 179.5207 23 L 3.9494 8.0800 117.7090 57.4266 41.5870 178.7792 24 A 4.2067 7.5244 118.2578 52.6013 19.1136 177.1725 25 M 4.3886 7.7790 119.1223 53.3992 33.0789 175.6621 26 P 4.2657 0.0000 0.0000 66.1279 31.6642 177.4769 27 E 3.9322 8.0732 117.7333 58.4532 30.5606 177.0983 28 V 4.1906 7.5369 120.3990 62.3514 31.4475 175.9467 29 K 4.4108 8.8044 127.6736 57.7901 33.6266 176.6785 30 E 4.8116 7.8280 116.7244 55.2817 34.2209 174.2502 31 A 5.1888 7.9007 122.2296 51.3385 22.4025 175.3658 32 Y 4.7953 8.9742 118.6511 56.3190 42.8569 174.6112 33 V 4.4441 8.5292 123.0168 62.6682 32.5531 175.3681 34 V 4.6307 8.6141 119.9362 59.7855 35.8313 174.7964 35 Y 4.3571 8.5954 119.6898 58.2657 39.2863 174.6749 36 G 3.8410 8.7896 107.2653 44.2408 0.0000 173.8204 37 E 3.7356 8.8191 119.1638 58.5084 29.8614 177.4623 38 Y 4.6989 7.0343 112.7999 56.7199 39.9376 174.7787 39 D 5.0369 9.3315 121.5315 55.1211 43.4315 176.5262 40 L 5.4033 7.8968 116.4203 52.8555 46.6699 175.3275 41 I 5.0020 8.8502 121.6828 59.2756 41.3079 174.2587 42 V 4.9884 9.0113 128.5961 61.0125 34.9616 173.6806 43 K 4.4177 9.0359 129.2638 54.7714 33.9620 175.3544 44 V 4.7702 8.6495 120.0054 59.5273 35.8572 174.4538 45 E 5.0856 8.6145 122.0861 54.9603 32.8672 175.1569 46 T 4.6253 8.8530 113.8639 59.8138 72.3930 174.9708 47 D 4.3442 8.8316 122.2431 57.0142 41.2937 177.2070 48 T 4.7440 7.6102 106.5124 58.8611 73.3978 174.5788 49 L 3.9661 8.3546 122.2770 58.0406 42.1185 178.6988 50 K 4.1275 8.0445 119.2835 59.7189 32.1484 178.3638 51 D 4.5772 8.1293 119.1991 57.1301 40.7206 178.4898 52 L 4.0167 7.9037 121.0346 58.1462 42.0931 178.6070 53 D 4.4228 8.5658 119.3068 57.7727 40.7763 179.0280 54 Q 4.0416 8.2759 118.3025 58.7217 28.6217 178.5934 55 F 4.1868 8.3364 121.9471 61.1860 39.3385 177.3461 56 I 3.5841 7.9769 119.6838 64.6544 36.7694 178.6012 57 T 3.8959 7.8167 109.1734 64.5132 68.9006 176.0052 58 E 4.2500 8.4370 120.0328 57.5650 29.9808 176.6163 59 K 4.2345 7.5563 115.9856 57.4045 34.0826 177.9848 60 I 3.4973 7.2796 119.2650 64.8932 37.3605 178.6852 61 R 4.1276 8.0535 116.0726 57.4695 29.8109 177.4424 62 K 4.2373 7.5810 116.9182 56.3498 32.7511 176.2371 63 M 4.3771 7.8376 121.0908 52.8083 31.7873 175.0352 64 P 4.3145 0.0000 0.0000 65.7141 31.6591 177.6700 65 E 4.1446 8.1425 117.8519 58.5084 30.6191 176.6964 66 I 4.3186 7.6272 121.2303 60.8363 37.6254 175.6903 67 Q 4.4883 9.2960 126.4234 57.3431 31.0905 175.6389 68 M 5.0455 7.8005 117.5446 54.2479 35.8191 173.8825 69 T 5.3427 8.5872 114.5408 60.1431 72.7512 173.1181 70 S 4.5800 8.9354 116.7910 57.2721 65.7185 172.5012 71 T 5.0764 8.6797 123.7921 62.1186 70.6013 173.7659 72 M 4.7398 9.1410 125.8150 53.6433 35.0540 174.6039 73 I 4.7549 8.3978 124.7494 59.6588 38.6129 175.8163 74 A 4.3798 8.8610 130.0305 51.9729 19.1894 177.5357 75 I 4.1332 8.0084 113.1707 61.1955 37.7979 175.0372 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 4.60 0.00 2.00 2.01 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.57 0.00 2 V 8.94 4.32 2.13 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 0.96 0.00 0.00 0.91 0.00 0.00 3 T 8.82 5.05 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 1.05 0.00 0.00 4 A 8.84 5.08 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 5 F 9.37 5.09 0.00 2.98 2.93 0.00 0.00 0.00 0.00 0.00 0.00 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 I 9.15 4.88 1.95 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.85 0.96 0.00 0.00 7 L 8.74 4.89 0.00 0.63 0.47 0.30 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 8 M 9.26 5.50 0.00 1.95 1.95 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.51 0.00 9 V 8.90 4.89 2.12 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 1.07 0.00 0.00 0.96 0.00 0.00 10 T 9.03 5.20 4.33 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 1.24 0.00 0.00 11 A 8.97 4.43 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 12 A 8.47 4.10 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 13 G 9.12 3.97 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 0.00 0.00 0.00 14 K 7.80 4.49 0.00 1.92 1.95 0.00 1.88 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.35 1.54 7.81 15 E 8.16 3.94 0.00 2.15 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 0.00 2.35 2.30 0.00 16 R 7.90 3.85 0.00 1.93 1.95 0.00 3.21 0.00 0.00 3.38 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.74 0.00 17 E 8.11 3.99 0.00 2.27 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.66 0.00 18 V 8.04 3.55 2.22 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 0.99 0.00 0.00 0.97 0.00 0.00 19 M 8.27 4.00 0.00 2.23 2.13 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.55 0.00 20 E 8.04 3.95 0.00 2.13 1.99 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 2.55 2.48 0.00 21 K 7.96 4.14 0.00 1.99 1.85 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.45 1.61 7.81 22 L 8.15 4.08 0.00 1.86 1.80 0.97 0.53 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 23 L 8.08 3.95 0.00 1.78 1.71 0.84 0.93 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 24 A 7.52 4.21 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 25 M 7.78 4.39 0.00 2.43 2.26 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.84 2.55 0.00 26 P 0.00 4.27 0.00 2.15 2.19 0.00 3.80 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.01 0.00 27 E 8.07 3.93 0.00 1.45 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 2.22 2.26 0.00 28 V 7.54 4.19 2.30 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 0.71 0.00 0.00 0.99 0.00 0.00 29 K 8.80 4.41 0.00 1.55 1.77 0.00 1.71 0.00 0.00 1.62 0.00 0.00 2.82 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.26 1.73 7.81 30 E 7.83 4.81 0.00 1.98 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 2.34 2.33 0.00 31 A 7.90 5.19 1.14 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 0.00 0.00 0.00 0.00 0.00 32 Y 8.97 4.80 0.00 2.87 2.79 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 33 V 8.53 4.44 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 0.74 0.00 0.00 0.93 0.00 0.00 34 V 8.61 4.63 2.15 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 0.79 0.00 0.00 1.04 0.00 0.00 35 Y 8.60 4.36 0.00 3.00 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 36 G 8.79 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 0.00 0.00 0.00 37 E 8.82 3.74 0.00 1.80 1.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.14 0.00 38 Y 7.03 4.70 0.00 3.16 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 39 D 9.33 5.04 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 40 L 7.90 5.40 0.00 1.60 1.55 0.95 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 41 I 8.85 5.00 1.93 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.66 1.12 0.00 0.00 42 V 9.01 4.99 2.15 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 0.92 0.00 0.00 1.00 0.00 0.00 43 K 9.04 4.42 0.00 1.59 1.47 0.00 1.54 0.00 0.00 1.64 0.00 0.00 2.88 0.00 0.00 2.67 0.00 0.00 0.00 0.00 0.93 0.21 7.81 44 V 8.65 4.77 1.56 0.00 0.00 0.00 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 0.76 0.00 0.00 45 E 8.61 5.09 0.00 1.68 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 2.10 2.06 0.00 46 T 8.85 4.63 4.19 0.00 0.00 0.00 0.00 0.00 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 47 D 8.83 4.34 0.00 2.89 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 48 T 7.61 4.74 4.24 0.00 0.00 0.00 0.00 0.00 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 L 8.35 3.97 0.00 1.78 1.71 0.93 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 50 K 8.04 4.13 0.00 1.87 1.80 0.00 1.78 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.52 1.55 7.81 51 D 8.13 4.58 0.00 2.92 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 52 L 7.90 4.02 0.00 1.76 1.86 0.95 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 53 D 8.57 4.42 0.00 2.90 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.28 4.04 0.00 2.29 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.81 0.00 0.00 0.00 0.00 0.00 2.40 2.65 0.00 55 F 8.34 4.19 0.00 3.19 3.25 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 56 I 7.98 3.58 2.04 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 1.93 0.89 0.91 0.00 0.00 57 T 7.82 3.90 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 1.27 0.00 0.00 58 E 8.44 4.25 0.00 2.01 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 2.41 2.48 0.00 59 K 7.56 4.23 0.00 1.05 1.30 0.00 1.74 0.00 0.00 1.83 0.00 0.00 2.84 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.30 1.30 7.81 60 I 7.28 3.50 1.89 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.99 0.86 0.00 0.00 61 R 8.05 4.13 0.00 1.79 1.95 0.00 3.13 0.00 0.00 3.21 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.00 62 K 7.58 4.24 0.00 1.62 1.80 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.94 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.36 1.49 7.81 63 M 7.84 4.38 0.00 2.19 2.09 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.41 0.00 64 P 0.00 4.31 0.00 2.16 2.18 0.00 3.75 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.99 0.00 65 E 8.14 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 2.53 2.40 0.00 66 I 7.63 4.32 1.97 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.49 0.93 0.00 0.00 67 Q 9.30 4.49 0.00 1.98 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.74 0.00 0.00 0.00 0.00 0.00 2.30 2.44 0.00 68 M 7.80 5.05 0.00 2.10 1.86 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 2.61 2.63 0.00 69 T 8.59 5.34 4.28 0.00 0.00 0.00 0.00 0.00 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 70 S 8.94 4.58 0.00 3.97 3.50 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.68 5.08 4.27 0.00 0.00 0.00 0.00 0.00 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 72 M 9.14 4.74 0.00 1.94 2.00 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 2.49 2.48 0.00 73 I 8.40 4.75 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 1.29 0.54 0.92 0.00 0.00 74 A 8.86 4.38 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.01 4.13 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 0.73 0.98 0.00 0.00