NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5273 8.3049 120.3310 55.2897 33.4798 175.4866 2 D 4.5205 8.3496 123.1082 52.6173 41.5380 175.8402 3 S 4.3242 9.3825 125.0824 60.7898 63.3513 176.6015 4 K 4.1633 8.0438 120.7490 59.5349 31.8689 178.9856 5 E 3.9024 8.0516 117.2965 59.2185 29.6202 179.1874 6 V 3.6204 8.0546 119.3738 65.8112 31.5107 177.7030 7 L 3.9851 8.6242 119.7494 58.0982 42.0288 178.8205 8 V 3.7156 7.6656 117.8327 66.4617 31.5282 177.6426 9 H 4.8873 7.9566 117.1861 58.4906 28.1537 177.9018 10 V 3.8048 8.2723 120.4151 65.5535 31.3482 177.8750 11 K 3.9811 8.2940 120.0275 59.6283 32.1456 178.4655 12 N 4.2938 8.1017 116.0139 56.2297 38.5692 176.6959 13 L 3.7795 8.3517 122.0340 58.3487 41.8462 178.7192 14 E 3.9835 8.9447 117.8550 59.6833 29.5427 179.2877 15 K 4.0739 7.6442 116.3172 59.4284 32.1867 178.6250 16 N 4.6163 7.6546 114.5017 53.8426 39.6397 174.8062 17 K 4.3659 7.8154 121.9998 56.6185 31.5519 175.9589 18 S 4.2441 8.7348 117.5244 60.0248 63.0576 173.8557 19 N 4.9022 8.0931 117.5479 51.4825 39.6319 174.1071 20 D 4.4639 8.6082 123.9555 57.4279 41.7756 178.7950 21 A 3.9225 8.0516 119.8578 55.1998 18.4299 178.9447 22 A 4.2050 7.9913 118.7487 55.8445 18.3341 180.1658 23 V 3.3345 7.5854 109.7091 64.1054 31.6975 178.4274 24 L 4.1536 7.6701 119.8191 58.5040 42.0353 179.0568 25 E 4.0555 9.1081 119.5216 59.0265 29.3288 179.3883 26 I 3.6869 8.7090 121.1974 64.3700 37.0141 178.2367 27 L 3.8164 8.4786 120.7853 58.1668 42.1744 177.9461 28 H 4.1278 8.1313 118.4458 59.5122 29.7289 177.6346 29 V 3.6587 7.9571 120.6534 64.6945 30.9335 177.8836 30 L 4.0160 8.1637 120.0614 57.9669 40.8704 178.7128 31 D 4.3483 7.8145 117.8196 57.3486 40.6910 178.1885 32 K 3.9153 8.1999 119.8342 58.9667 32.4728 178.3155 33 E 4.7085 7.7751 118.8047 55.6332 29.8469 175.6387 34 F 5.0252 8.1457 119.5916 57.2120 40.6099 174.9017 35 V 2.9272 5.4500 120.8375 60.9291 30.9867 175.3331 36 P 4.9307 0.0000 0.0000 60.7593 30.1577 174.4504 37 T 4.7286 7.2563 117.1878 60.2635 71.9155 174.5173 38 E 3.9054 8.7815 119.6888 60.2351 29.4245 179.4527 39 K 4.1015 7.9947 117.2376 59.3240 32.3932 179.1759 40 L 4.0936 7.6499 121.3460 56.9862 41.5768 178.4970 41 L 3.7809 7.7564 120.6833 58.2953 42.1361 178.8230 42 R 3.9949 7.5305 114.4858 59.5384 28.9471 178.6039 43 E 3.8625 7.8880 118.5449 59.2685 29.4131 179.1936 44 T 3.4395 8.0801 116.2998 65.8521 68.1888 176.4000 45 K 3.8124 8.0118 122.3401 59.5278 32.2191 179.2022 46 V 3.7934 7.6440 118.9818 64.6525 31.6683 178.1565 47 G 3.9562 9.3739 106.9156 47.6728 0.0000 175.7757 48 V 3.6301 8.5970 121.2911 66.0862 31.3981 177.8396 49 E 3.6517 7.6366 116.9421 59.6638 29.5732 179.4102 50 V 3.8595 8.0838 118.2269 65.8980 31.4066 177.5420 51 N 4.6433 8.6703 116.3956 56.7062 38.7877 176.6801 52 K 3.6411 8.8781 120.6990 57.5228 33.3505 177.4878 53 F 4.3972 7.8941 111.9584 56.7588 37.7574 176.6478 54 K 4.2970 7.4667 124.5891 56.3004 31.3465 175.8336 55 K 4.1207 8.0699 113.9475 59.0472 32.6295 178.1466 56 S 4.2386 7.9877 119.1562 61.6865 64.1086 175.8208 57 T 4.3236 7.6008 112.7336 59.7475 66.8789 173.4622 58 N 4.7234 7.8210 124.6183 53.9523 40.0931 175.3388 59 V 3.6356 8.4800 121.6955 65.9497 31.8458 177.7579 60 E 3.7829 8.3562 117.9350 59.6911 28.4183 178.9549 61 I 3.6961 9.0830 120.8887 64.4656 37.0191 178.0193 62 S 4.1847 8.9590 116.8103 61.8429 62.6908 176.9530 63 K 3.9600 7.9284 121.2669 59.0590 31.8627 178.4525 64 L 3.8662 7.7834 121.2599 57.9625 41.8243 179.2616 65 V 3.2840 8.6779 118.6642 64.4817 31.3327 177.9794 66 K 3.8840 7.6237 119.8244 59.3631 32.0053 178.8487 67 K 3.7668 7.9265 118.7745 59.6930 31.8371 178.8751 68 M 3.5813 8.1071 118.7943 58.2157 31.9836 178.3630 69 I 3.5277 6.8087 120.2574 64.2644 36.8291 178.1850 70 S 4.1112 7.4308 115.6070 62.1161 62.7694 177.1985 71 S 4.2642 7.8463 116.4783 60.5622 62.7814 176.4172 72 W 4.5557 8.4857 122.7378 60.1651 28.9085 178.6340 73 K 4.1617 8.2165 117.6707 59.1964 31.2788 178.7948 74 D 4.4773 7.6701 117.0753 57.5152 41.0702 178.0998 75 A 4.1746 8.0496 120.4119 55.0029 18.4452 179.3743 76 I 3.8609 7.1499 117.0254 64.1300 37.3155 176.2892 77 N 4.5690 8.5294 121.8592 54.1008 38.9300 174.1451 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 4.53 0.00 2.12 2.24 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.94 0.00 2 D 8.35 4.52 0.00 2.76 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 3 S 9.38 4.32 0.00 3.84 3.90 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.04 4.16 0.00 1.78 1.85 0.00 1.66 0.00 0.00 1.86 0.00 0.00 3.01 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.52 1.50 7.81 5 E 8.05 3.90 0.00 2.19 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 2.38 2.70 0.00 6 V 8.05 3.62 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 0.54 0.00 0.00 1.25 0.00 0.00 7 L 8.62 3.99 0.00 1.75 1.68 0.94 1.00 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 8 V 7.67 3.72 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 1.03 0.00 0.00 0.93 0.00 0.00 9 H 7.96 4.89 0.00 3.55 3.43 0.00 5.69 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 V 8.27 3.80 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 1.02 0.00 0.00 1.00 0.00 0.00 11 K 8.29 3.98 0.00 1.84 1.88 0.00 1.71 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.64 7.81 12 N 8.10 4.29 0.00 2.96 2.84 0.00 0.00 6.70 6.77 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 13 L 8.35 3.78 0.00 1.89 1.89 1.11 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 0.00 0.00 0.00 0.00 0.00 0.00 14 E 8.94 3.98 0.00 2.02 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 2.38 2.53 0.00 15 K 7.64 4.07 0.00 1.87 1.84 0.00 1.68 0.00 0.00 1.68 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.47 7.81 16 N 7.65 4.62 0.00 2.32 2.49 0.00 0.00 7.24 6.80 0.00 0.00 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 K 7.82 4.37 0.00 1.97 1.93 0.00 2.06 0.00 0.00 1.83 0.00 0.00 3.09 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.84 1.78 7.81 18 S 8.73 4.24 0.00 4.00 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 19 N 8.09 4.90 0.00 2.61 2.63 0.00 0.00 6.92 8.03 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 20 D 8.61 4.46 0.00 2.72 2.71 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 21 A 8.05 3.92 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 22 A 7.99 4.20 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 23 V 7.59 3.33 2.27 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 0.15 0.00 0.00 1.10 0.00 0.00 24 L 7.67 4.15 0.00 1.87 1.81 0.92 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 25 E 9.11 4.06 0.00 2.13 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 2.32 2.32 0.00 26 I 8.71 3.69 1.94 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.77 0.93 0.00 0.00 27 L 8.48 3.82 0.00 1.84 1.61 0.98 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 28 H 8.13 4.13 0.00 3.44 3.39 0.00 5.64 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 V 7.96 3.66 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 0.84 0.00 0.00 0.95 0.00 0.00 30 L 8.16 4.02 0.00 1.74 1.46 1.24 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 31 D 7.81 4.35 0.00 2.85 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.20 3.92 0.00 1.77 2.03 0.00 1.85 0.00 0.00 1.67 0.00 0.00 3.01 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.51 1.42 7.81 33 E 7.78 4.71 0.00 2.04 2.05 0.00 0.00 0.00 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 2.43 0.00 34 F 8.15 5.03 0.00 3.18 2.95 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 35 V 5.45 2.93 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 0.00 0.00 -0.87 0.00 0.00 -0.53 0.00 0.00 36 P 0.00 4.93 0.00 2.19 2.39 0.00 3.35 0.00 0.00 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.17 0.00 37 T 7.26 4.73 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 1.13 0.00 0.00 38 E 8.78 3.91 0.00 1.95 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 2.30 2.33 0.00 39 K 7.99 4.10 0.00 1.77 1.81 0.00 1.66 0.00 0.00 1.73 0.00 0.00 2.90 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.50 1.47 7.81 40 L 7.65 4.09 0.00 1.62 1.62 0.76 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 41 L 7.76 3.78 0.00 1.72 1.81 0.88 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 42 R 7.53 3.99 0.00 2.08 2.14 0.00 2.80 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.64 0.00 43 E 7.89 3.86 0.00 1.85 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 0.00 2.48 2.40 0.00 44 T 8.08 3.44 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 1.16 0.00 0.00 45 K 8.01 3.81 0.00 1.82 1.80 0.00 1.50 0.00 0.00 1.68 0.00 0.00 3.07 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.47 7.81 46 V 7.64 3.79 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 0.90 0.00 0.00 1.01 0.00 0.00 47 G 9.37 3.96 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 0.00 0.00 0.00 48 V 8.60 3.63 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 0.96 0.00 0.00 0.56 0.00 0.00 49 E 7.64 3.65 0.00 2.03 2.06 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 2.37 2.39 0.00 50 V 8.08 3.86 2.31 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 1.22 0.00 0.00 1.12 0.00 0.00 51 N 8.67 4.64 0.00 3.08 3.08 0.00 0.00 7.41 6.89 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 52 K 8.88 3.64 0.00 1.77 1.73 0.00 1.93 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.51 1.36 7.81 53 F 7.89 4.40 0.00 3.36 3.29 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 0.00 54 K 7.47 4.30 0.00 1.70 1.66 0.00 1.64 0.00 0.00 1.82 0.00 0.00 3.07 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.41 1.52 7.81 55 K 8.07 4.12 0.00 1.80 1.75 0.00 1.84 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.42 7.81 56 S 7.99 4.24 0.00 3.88 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 57 T 7.60 4.32 4.35 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 1.26 0.00 0.00 58 N 7.82 4.72 0.00 2.77 2.75 0.00 0.00 6.66 7.73 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 59 V 8.48 3.64 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 0.62 0.00 0.00 0.88 0.00 0.00 60 E 8.36 3.78 0.00 2.20 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 2.52 2.42 0.00 61 I 9.08 3.70 2.12 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 1.69 0.76 1.09 0.00 0.00 62 S 8.96 4.18 0.00 3.62 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 63 K 7.93 3.96 0.00 1.83 1.76 0.00 1.69 0.00 0.00 1.71 0.00 0.00 2.89 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.45 7.81 64 L 7.78 3.87 0.00 1.83 1.75 0.91 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 65 V 8.68 3.28 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 0.85 0.00 0.00 1.20 0.00 0.00 66 K 7.62 3.88 0.00 1.79 1.93 0.00 1.54 0.00 0.00 1.65 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.40 1.48 7.81 67 K 7.93 3.77 0.00 1.87 1.73 0.00 1.67 0.00 0.00 1.52 0.00 0.00 2.84 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.38 1.53 7.81 68 M 8.11 3.58 0.00 0.51 1.63 0.00 0.00 0.00 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 2.63 0.00 69 I 6.81 3.53 1.88 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 1.68 0.59 1.14 0.00 0.00 70 S 7.43 4.11 0.00 3.94 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 71 S 7.85 4.26 0.00 3.80 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 72 W 8.49 4.56 0.00 3.44 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 73 K 8.22 4.16 0.00 1.91 1.90 0.00 1.97 0.00 0.00 1.63 0.00 0.00 2.95 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.54 1.65 7.81 74 D 7.67 4.48 0.00 2.93 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 75 A 8.05 4.17 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 76 I 7.15 3.86 1.97 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 1.39 0.84 0.91 0.00 0.00 77 N 8.53 4.57 0.00 2.75 2.86 0.00 0.00 7.10 7.61 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