NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 L 4.3029 8.1731 120.6295 54.8669 42.9297 177.2957 4 G 3.7292 8.2400 115.8372 43.6234 0.0000 171.8870 5 S 4.4672 8.1386 115.2880 58.7108 62.4555 171.0882 6 S 3.6786 8.1595 117.7220 58.2711 60.1444 171.8986 7 K 4.6376 7.9923 126.2307 58.0310 32.1849 178.0938 8 M 3.8646 8.1149 118.9753 58.7360 31.8834 178.3902 9 S 4.0604 7.6375 111.3810 61.6411 62.2902 176.0264 10 D 4.3270 7.5090 121.7463 57.1378 40.4782 178.8273 11 V 3.4185 7.7478 118.7451 65.8813 31.3860 178.1801 12 K 3.8128 7.9245 118.0477 59.6431 31.7852 178.8636 13 C 4.0829 8.1042 118.8186 62.8961 31.3809 175.8072 14 T 3.9313 8.2981 117.9619 66.4726 67.9818 176.8517 15 S 4.1171 8.2782 116.5121 61.3678 62.7385 176.8406 16 V 3.6621 7.6120 121.6196 65.8699 31.3009 178.2430 17 V 3.6258 7.6269 118.0406 65.7765 31.3586 177.7238 18 L 3.9693 8.3352 120.6038 58.0385 41.8938 178.6619 19 L 4.0518 8.1388 120.2930 58.4574 42.0434 179.1962 20 S 4.2410 8.0007 114.9716 61.5318 62.7325 176.8754 21 V 3.6647 7.8642 121.0942 65.9093 31.2862 178.0893 22 L 4.0698 8.1688 118.8202 57.9356 41.6219 179.3228 23 Q 3.6958 8.5993 119.9612 59.1003 28.7569 178.0356 24 Q 4.0438 8.2799 120.1284 58.4458 29.0284 176.8840 25 L 4.4760 7.5999 118.6258 54.0238 42.1596 176.6384 26 R 3.7872 7.8417 115.9488 57.1160 28.2354 178.8409 27 V 3.6132 7.7644 120.0387 66.0288 31.7549 177.0048 28 E 3.4707 7.8347 119.1117 59.4351 29.2275 179.2233 29 S 4.5244 7.5867 108.7948 59.1126 62.8754 175.2737 30 S 4.6720 8.1772 117.1577 56.8365 63.4613 174.8116 31 S 4.1676 8.0597 121.4539 61.3746 63.2478 176.2086 32 K 3.9208 8.1276 121.6960 59.5845 32.0660 178.3960 33 L 4.1734 7.9368 120.0939 57.8759 42.0117 178.5209 34 W 4.2852 8.8324 128.6632 60.4219 30.6241 177.7989 35 A 3.8037 8.3408 120.9190 55.1966 17.7673 179.6198 36 Q 3.8700 7.8769 116.0304 59.2179 28.7686 178.8652 37 C 3.9805 7.8651 117.6454 62.7241 28.0659 176.2043 38 V 3.1478 7.2268 120.0767 65.9348 30.9698 177.8262 39 Q 3.8640 8.0118 119.2148 58.9936 28.8466 178.2435 40 L 3.8933 7.8654 120.0385 58.1575 41.8579 178.8783 41 H 4.0601 8.5181 118.4976 59.4141 29.4493 177.0384 42 N 4.3558 8.2572 117.7879 56.2587 38.5590 176.7848 43 D 4.4692 8.0761 120.3597 57.2954 40.8640 178.9185 44 I 3.6040 7.6462 120.1942 64.4629 36.9989 178.5225 45 L 4.0748 7.4986 117.1689 56.5334 41.4463 177.8367 46 L 4.5291 7.1246 116.2029 53.8158 42.6982 176.5994 47 A 4.2752 7.5624 121.9789 51.8521 18.7420 177.4611 48 K 4.2911 8.7178 121.3339 56.5553 33.9060 176.3417 49 D 4.9385 7.6837 117.9039 52.4057 43.8898 176.6510 50 T 3.8989 8.6174 123.2912 67.1001 68.4148 176.7155 51 T 3.9889 9.3298 118.8421 66.6522 68.2559 176.2217 52 E 4.0669 8.3640 120.5067 59.1714 29.5967 178.4854 53 A 3.9342 7.7802 120.6206 55.2768 18.4042 179.6755 54 F 4.1371 8.0500 116.0821 60.5549 39.0500 177.6894 55 E 4.0089 8.5040 118.3209 59.5581 29.2699 179.4903 56 K 3.9247 8.1527 118.3283 59.8350 32.1278 179.0153 57 M 3.9818 8.3040 118.6341 58.4818 32.0931 178.4409 58 V 3.6130 7.9773 118.5522 66.0602 31.5129 178.1587 59 S 4.1144 7.7010 113.1973 61.6692 62.9091 176.2095 60 L 4.0812 8.1629 123.1984 58.0835 41.8372 178.7599 61 L 4.0478 8.5660 121.0326 57.9087 41.9912 178.9644 62 S 4.1886 8.2574 114.4345 61.2697 62.8330 176.8350 63 V 3.5817 7.6297 121.9428 65.7314 31.2680 177.8092 64 L 3.9930 7.8519 119.6199 58.1825 42.2169 178.6502 65 L 4.0374 8.0111 118.9799 57.8146 41.2987 179.4733 66 S 4.1100 7.8614 112.1355 61.6649 62.4242 175.9436 67 M 4.2262 7.7168 119.6687 58.3935 31.8170 178.4349 68 Q 4.1028 8.1676 117.4460 58.2184 29.7614 177.9792 69 G 4.0257 7.8191 105.3596 45.8177 0.0000 173.9694 70 A 3.9729 8.7202 123.3874 55.4063 18.0432 180.5667 71 V 3.5408 7.6893 108.6953 64.7454 32.1427 178.0423 72 D 4.5000 7.9968 117.6591 57.6347 40.7653 178.5537 73 I 3.7139 7.5660 119.7383 64.8031 36.8826 178.0280 74 N 4.3515 7.7957 115.8516 56.2379 38.6995 177.2651 75 R 4.8949 7.7807 118.3113 58.8751 29.2619 178.5619 76 L 3.9404 7.9326 118.2158 58.0064 41.8045 178.9199 77 C 4.0800 7.6292 114.7434 61.8953 29.4536 174.9499 78 E 4.3305 8.3738 121.5323 55.1808 27.6785 176.4772 79 E 4.1075 7.5412 121.1057 55.4869 28.9891 177.3578 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 3 L 8.17 4.30 0.00 1.66 1.71 0.92 0.59 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 4 G 8.24 3.73 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 0.00 0.00 0.00 5 S 8.14 4.47 0.00 3.85 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 6 S 8.16 3.68 0.00 4.06 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 7 K 7.99 4.64 0.00 1.89 1.96 0.00 2.22 0.00 0.00 2.05 0.00 0.00 3.05 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.59 1.45 7.81 8 M 8.11 3.86 0.00 1.98 2.12 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 2.68 2.54 0.00 9 S 7.64 4.06 0.00 3.91 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 10 D 7.51 4.33 0.00 3.06 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 11 V 7.75 3.42 1.94 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 0.67 0.00 0.00 0.05 0.00 0.00 12 K 7.92 3.81 0.00 1.91 1.77 0.00 1.67 0.00 0.00 1.51 0.00 0.00 2.84 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.53 7.81 13 C 8.10 4.08 0.00 3.05 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 14 T 8.30 3.93 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 1.22 0.00 0.00 15 S 8.28 4.12 0.00 3.99 4.05 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 0.00 0.00 0.00 16 V 7.61 3.66 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 1.03 0.00 0.00 1.00 0.00 0.00 17 V 7.63 3.63 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 0.96 0.00 0.00 1.03 0.00 0.00 18 L 8.34 3.97 0.00 1.88 1.94 0.96 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 19 L 8.14 4.05 0.00 2.07 1.72 0.61 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 20 S 8.00 4.24 0.00 4.04 3.93 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 21 V 7.86 3.66 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 1.06 0.00 0.00 1.00 0.00 0.00 22 L 8.17 4.07 0.00 2.28 2.02 0.99 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 23 Q 8.60 3.70 0.00 2.31 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.80 0.00 0.00 0.00 0.00 0.00 2.21 2.05 0.00 24 Q 8.28 4.04 0.00 2.16 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 7.21 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 25 L 7.60 4.48 0.00 1.82 1.66 0.94 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 26 R 7.84 3.79 0.00 2.00 1.94 0.00 3.24 0.00 0.00 3.02 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.65 0.00 27 V 7.76 3.61 2.25 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 1.08 0.00 0.00 1.06 0.00 0.00 28 E 7.83 3.47 0.00 1.63 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.47 0.00 29 S 7.59 4.52 0.00 3.89 3.89 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 30 S 8.18 4.67 0.00 4.02 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 31 S 8.06 4.17 0.00 3.91 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 32 K 8.13 3.92 0.00 1.85 1.84 0.00 1.74 0.00 0.00 1.76 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.66 1.52 7.81 33 L 7.94 4.17 0.00 1.85 1.89 0.96 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 34 W 8.83 4.29 0.00 3.40 3.24 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 0.00 35 A 8.34 3.80 1.39 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 0.00 0.00 0.00 0.00 0.00 36 Q 7.88 3.87 0.00 2.31 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.76 0.00 0.00 0.00 0.00 0.00 2.36 2.49 0.00 37 C 7.87 3.98 0.00 2.64 2.68 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 0.00 0.00 0.00 0.00 38 V 7.23 3.15 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.00 0.00 -0.04 0.00 0.00 39 Q 8.01 3.86 0.00 2.28 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.59 0.00 0.00 0.00 0.00 0.00 2.31 2.40 0.00 40 L 7.87 3.89 0.00 1.83 1.65 0.89 0.87 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 41 H 8.52 4.06 0.00 3.05 3.39 0.00 5.58 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 42 N 8.26 4.36 0.00 2.81 2.83 0.00 0.00 7.07 8.66 0.00 0.00 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 D 8.08 4.47 0.00 2.81 2.68 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 0.00 0.00 0.00 0.00 44 I 7.65 3.60 1.90 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 1.45 0.65 0.78 0.00 0.00 45 L 7.50 4.07 0.00 1.71 1.67 0.86 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 46 L 7.12 4.53 0.00 1.52 1.63 0.90 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 47 A 7.56 4.28 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 48 K 8.72 4.29 0.00 1.69 1.81 0.00 1.73 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.32 1.38 7.81 49 D 7.68 4.94 0.00 2.72 2.48 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 50 T 8.62 3.90 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 1.39 0.00 0.00 51 T 9.33 3.99 4.37 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 1.25 0.00 0.00 52 E 8.36 4.07 0.00 2.03 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 0.00 2.36 2.37 0.00 53 A 7.78 3.93 1.11 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 54 F 8.05 4.14 0.00 3.28 3.05 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 0.00 0.00 0.00 55 E 8.50 4.01 0.00 2.19 2.03 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 0.00 2.37 2.60 0.00 56 K 8.15 3.92 0.00 2.11 1.83 0.00 1.55 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.48 7.81 57 M 8.30 3.98 0.00 2.33 2.05 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 2.66 2.64 0.00 58 V 7.98 3.61 2.37 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 1.00 0.00 0.00 1.07 0.00 0.00 59 S 7.70 4.11 0.00 4.10 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 60 L 8.16 4.08 0.00 1.72 1.66 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 61 L 8.57 4.05 0.00 1.82 1.72 0.95 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 62 S 8.26 4.19 0.00 4.11 4.25 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 63 V 7.63 3.58 2.25 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 1.04 0.00 0.00 0.99 0.00 0.00 64 L 7.85 3.99 0.00 1.83 1.81 0.95 0.68 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 65 L 8.01 4.04 0.00 1.76 1.72 0.94 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 66 S 7.86 4.11 0.00 3.99 4.08 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 67 M 7.72 4.23 0.00 2.09 2.25 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 2.79 2.60 0.00 68 Q 8.17 4.10 0.00 1.99 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 5.43 0.00 0.00 0.00 0.00 0.00 2.53 2.54 0.00 69 G 7.82 4.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 A 8.72 3.97 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.69 3.54 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 0.93 0.00 0.00 72 D 8.00 4.50 0.00 2.69 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.57 3.71 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 1.73 1.61 0.92 0.00 0.00 74 N 7.80 4.35 0.00 2.99 2.89 0.00 0.00 7.09 8.94 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 75 R 7.78 4.89 0.00 2.07 2.19 0.00 3.07 0.00 0.00 3.27 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.54 0.00 76 L 7.93 3.94 0.00 1.85 1.80 0.93 0.93 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 77 C 7.63 4.08 0.00 3.04 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 78 E 8.37 4.33 0.00 2.17 1.90 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 2.30 2.59 0.00 79 E 7.54 4.11 0.00 1.98 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 0.00 2.32 2.37 0.00