NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5122 8.3049 120.3323 55.0594 33.4499 174.7557 2 K 4.2447 8.4435 120.9396 55.0303 33.5664 175.5223 3 K 4.6769 9.1080 122.3784 56.7699 34.6409 175.1933 4 Y 4.9714 8.9615 119.3392 56.4702 42.1503 174.3828 5 T 5.0684 8.7939 117.3798 60.1821 70.7483 172.6526 6 C 3.4789 8.9289 129.6443 59.1047 31.8879 173.9309 7 T 3.9953 8.4847 117.3729 63.3290 68.4829 176.1780 8 V 3.8339 7.7680 122.2235 64.9448 31.9250 176.0467 9 C 4.6446 8.1806 110.7579 57.2957 31.2055 174.7054 10 G 3.9335 8.4918 108.7895 44.5827 0.0000 173.0065 11 Y 4.2593 7.9191 121.1178 58.4483 39.9363 174.8363 12 I 4.7589 7.5603 126.1468 59.5710 39.1922 174.4555 13 Y 4.3055 9.2919 130.0935 57.1738 40.0977 173.5248 14 N 4.8752 7.9576 126.2790 50.9033 40.6003 173.3531 15 P 4.0961 0.0000 0.0000 65.5799 31.5967 178.4415 16 E 4.1945 8.3878 118.0229 58.6147 29.5577 177.4877 17 D 4.4849 7.9174 117.7630 53.8543 42.1696 178.1831 18 G 4.0221 7.8145 106.6374 45.1603 0.0000 172.7766 19 D 4.9906 8.6429 112.1813 52.0858 41.6576 175.1586 20 P 4.4562 0.0000 0.0000 65.6558 32.0083 179.2886 21 D 4.4550 8.2189 117.2655 56.2868 40.8909 176.4851 22 N 4.8735 8.3371 115.6827 52.9470 38.8311 175.4432 23 G 3.7874 8.4436 105.4533 45.6194 0.0000 174.2531 24 V 4.0660 7.4636 119.8683 60.7203 31.6293 174.9973 25 N 4.8688 8.3229 125.0116 51.8371 39.3518 173.2610 26 P 4.2552 0.0000 0.0000 64.7607 31.7541 177.0711 27 G 3.8997 9.3523 110.4129 45.5665 0.0000 173.3770 28 T 4.2037 7.3680 117.3034 62.2231 69.0444 174.4866 29 D 4.6055 8.4743 126.3654 53.7126 42.4360 176.4597 30 F 3.4013 8.9893 127.0635 60.9038 39.3533 177.5048 31 K 3.8028 7.9210 118.1780 59.6070 32.2972 177.2356 32 D 4.4359 7.6072 117.1124 54.6262 41.2348 176.8470 33 I 3.3576 6.6127 121.1319 60.2221 37.5332 174.2655 34 P 4.1874 0.0000 0.0000 63.1655 31.5966 176.7588 35 D 4.5387 8.5573 120.5573 55.5181 40.8689 176.5435 36 D 4.6891 7.7792 117.9087 52.7266 40.1938 176.6001 37 W 4.2623 8.0919 130.5492 57.6539 31.2451 175.2490 38 V 4.2963 6.8676 115.7498 58.6853 34.8766 175.1466 39 C 3.5521 8.5140 122.4745 59.1031 31.6304 173.3466 40 P 4.0018 0.0000 0.0000 65.1420 31.3618 177.4737 41 L 4.2134 7.5048 118.2411 56.2851 42.0629 177.0091 42 C 4.5648 7.9480 109.5627 57.1748 31.1630 174.8114 43 G 3.8080 8.2659 108.6169 45.3299 0.0000 174.0822 44 V 3.9196 7.3024 113.0246 60.3491 32.7514 176.0077 45 G 4.2147 8.3035 110.9995 44.5613 0.0000 174.8469 46 K 4.2293 8.7774 118.1392 59.4710 32.0044 179.0338 47 D 4.6420 8.2955 116.3723 55.2979 39.5625 176.5848 48 Q 4.5359 8.5242 119.0638 55.9614 29.0756 174.8580 49 F 5.2380 8.4399 117.3494 56.6236 40.7101 175.1618 50 E 4.8895 9.0048 119.5623 54.2710 33.9809 174.8645 51 E 2.8851 8.5477 123.3580 56.0177 30.6112 176.6569 52 V 3.8775 8.0386 127.1673 61.7044 31.8284 175.8089 53 E 4.1201 8.4671 126.7351 56.5576 29.4970 176.8182 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 4.51 0.00 2.12 2.11 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.63 0.00 2 K 8.44 4.24 0.00 1.95 1.62 0.00 1.73 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.45 1.68 7.81 3 K 9.11 4.68 0.00 1.68 1.72 0.00 1.56 0.00 0.00 1.77 0.00 0.00 2.76 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.49 1.46 7.81 4 Y 8.96 4.97 0.00 2.61 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.79 5.07 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 6 C 8.93 3.48 0.00 2.35 2.67 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 0.00 0.00 0.00 0.00 7 T 8.48 4.00 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 1.26 0.00 0.00 8 V 7.77 3.83 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 0.90 0.00 0.00 0.91 0.00 0.00 9 C 8.18 4.64 0.00 3.08 2.96 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 10 G 8.49 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 0.00 0.00 0.00 11 Y 7.92 4.26 0.00 3.14 2.91 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 12 I 7.56 4.76 1.70 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.96 0.84 0.00 0.00 13 Y 9.29 4.31 0.00 3.63 3.18 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 0.00 0.00 0.00 14 N 7.96 4.88 0.00 2.63 2.57 0.00 0.00 6.92 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 15 P 0.00 4.10 0.00 2.28 2.53 0.00 3.66 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.22 0.00 16 E 8.39 4.19 0.00 2.06 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 2.32 2.25 0.00 17 D 7.92 4.48 0.00 2.70 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 18 G 7.81 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 0.00 0.00 0.00 19 D 8.64 4.99 0.00 3.19 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 20 P 0.00 4.46 0.00 2.30 2.34 0.00 3.85 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.04 0.00 21 D 8.22 4.46 0.00 2.75 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 22 N 8.34 4.87 0.00 3.15 2.94 0.00 0.00 7.07 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 23 G 8.44 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 24 V 7.46 4.07 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 1.01 0.00 0.00 0.59 0.00 0.00 25 N 8.32 4.87 0.00 2.87 2.72 0.00 0.00 7.04 8.04 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 26 P 0.00 4.26 0.00 2.04 2.22 0.00 3.70 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.25 0.00 27 G 9.35 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 0.00 0.00 0.00 28 T 7.37 4.20 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 1.06 0.00 0.00 29 D 8.47 4.61 0.00 2.77 2.51 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 0.00 0.00 0.00 30 F 8.99 3.40 0.00 2.56 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 0.00 0.00 0.00 31 K 7.92 3.80 0.00 1.85 1.92 0.00 1.61 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.38 1.40 7.81 32 D 7.61 4.44 0.00 2.70 2.64 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 0.00 0.00 0.00 33 I 6.61 3.36 0.92 0.00 0.00 -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 0.47 -0.18 -0.15 0.00 0.00 34 P 0.00 4.19 0.00 2.21 1.93 0.00 3.37 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 2.05 2.03 0.00 35 D 8.56 4.54 0.00 2.62 2.67 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 0.00 0.00 0.00 0.00 36 D 7.78 4.69 0.00 2.78 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 37 W 8.09 4.26 0.00 3.12 3.01 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 0.00 0.00 0.00 38 V 6.87 4.30 1.78 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 0.80 0.00 0.00 0.65 0.00 0.00 39 C 8.51 3.55 0.00 3.10 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 40 P 0.00 4.00 0.00 2.03 2.03 0.00 2.77 0.00 0.00 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 2.09 0.00 41 L 7.50 4.21 0.00 1.62 1.75 1.12 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 42 C 7.95 4.56 0.00 3.00 2.96 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 43 G 8.27 3.81 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 0.00 0.00 0.00 44 V 7.30 3.92 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 0.79 0.00 0.00 0.97 0.00 0.00 45 G 8.30 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 0.00 0.00 0.00 0.00 46 K 8.78 4.23 0.00 1.87 1.96 0.00 1.52 0.00 0.00 1.76 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.31 1.67 7.81 47 D 8.30 4.64 0.00 2.85 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 48 Q 8.52 4.54 0.00 2.21 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.84 0.00 0.00 0.00 0.00 0.00 2.40 2.50 0.00 49 F 8.44 5.24 0.00 3.16 2.92 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 50 E 9.00 4.89 0.00 1.86 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.28 0.00 51 E 8.55 2.89 0.00 1.52 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.53 0.00 52 V 8.04 3.88 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 0.69 0.00 0.00 0.87 0.00 0.00 53 E 8.47 4.12 0.00 1.91 1.79 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 2.25 2.30 0.00