NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4599 8.2893 120.3484 54.6920 34.2505 175.0803 2 K 4.4928 7.8204 115.7638 53.8819 35.6553 173.6079 3 Q 4.3161 8.6362 120.9235 54.2542 31.8230 176.3768 4 R 4.1647 8.5689 126.7782 55.1184 29.2486 174.9461 5 I 4.1402 8.0334 119.4362 59.5089 38.5022 175.4117 6 T 4.2923 8.3084 119.8062 60.0763 68.9937 173.8098 7 V 4.0307 7.9680 130.1956 59.7280 30.4761 174.8650 8 T 4.0550 7.8987 117.1523 62.6443 68.4786 175.0400 9 V 3.9477 7.9603 135.0000 63.0529 29.9156 178.4665 10 D 4.8277 9.8583 118.6434 54.2105 41.6165 172.9485 11 S 4.5613 8.0729 110.9417 59.6325 63.1157 173.8355 12 D 4.6513 7.7985 118.8639 53.8228 41.4421 177.0109 13 S 4.1716 8.6143 113.4949 60.7989 62.1476 174.9269 14 Y 4.1438 7.4364 123.3873 61.2474 38.3944 178.0917 15 Q 3.2441 8.2989 117.5696 59.2360 28.1602 178.7738 16 L 3.3923 7.9246 120.9308 57.2796 41.7304 179.2159 17 L 3.8285 7.4089 120.2303 58.0068 41.8814 179.2169 18 K 3.8833 7.2825 116.2634 59.4566 32.7078 178.4729 19 A 4.0438 7.7838 121.7107 54.1917 18.1677 177.4584 20 Y 4.8773 7.2524 110.3539 56.8740 39.9573 175.9071 21 D 5.6456 7.1790 131.2451 54.9200 44.2165 178.9309 22 V 3.9262 7.1657 122.4275 61.6454 29.9066 177.6767 23 N 5.0856 7.4417 124.0395 53.3213 39.5826 173.4513 24 I 4.5553 7.4385 112.4790 60.4895 40.2618 178.2963 25 S 4.3239 8.6225 116.5756 61.9038 62.4090 176.9768 26 G 3.4351 8.0877 108.6901 47.0181 0.0000 175.2226 27 L 3.9949 7.7934 123.5414 57.2631 42.0366 178.6516 28 V 3.7979 8.8877 119.3654 66.5740 31.1963 178.2570 29 S 4.3240 7.4874 111.7484 61.0858 63.0901 176.2666 30 T 4.0565 7.6199 119.6360 67.0261 68.2519 176.8570 31 T 4.0211 8.8292 118.4640 66.7884 67.9716 176.2835 32 M 4.2058 7.6621 119.0536 57.6286 31.9623 178.4989 33 Q 4.0733 8.3019 120.6747 59.1011 29.2555 177.6410 34 N 4.2559 8.0678 117.6182 56.7845 38.9105 176.5863 35 E 4.0172 8.1127 119.5501 59.0859 29.3074 178.8795 36 A 4.3210 8.8172 120.7514 55.4000 18.5143 179.5690 37 R 3.9927 8.2786 115.1004 59.4125 30.2841 178.7560 38 R 4.2489 8.0800 117.2427 58.8323 30.5635 176.3415 39 L 4.1331 8.3418 124.7851 54.6588 42.6716 176.4780 40 R 4.4119 8.3806 118.7069 56.2915 32.5018 174.2792 41 A 3.6881 9.0250 120.3537 52.0866 15.0981 177.4628 42 E 4.7654 7.2712 112.4249 57.3774 33.3640 174.4304 43 R 4.4876 8.1433 118.3163 56.7492 31.8903 175.7383 44 W 4.6645 6.9613 117.0483 53.4340 32.2424 175.2869 45 K 3.9246 7.7206 120.6066 55.7411 30.8824 175.6178 46 V 4.2299 7.3063 124.6756 62.1782 32.6651 173.6616 47 E 4.6608 8.5286 130.2284 57.0073 36.0104 175.4302 48 N 4.5730 8.5006 117.0898 53.6810 39.3595 173.7964 49 Q 4.4580 8.0787 123.7123 55.1093 31.8975 172.3041 50 E 3.7852 9.3113 121.6849 53.0590 28.4251 174.4772 51 G 4.1085 8.5304 112.1607 45.2494 0.0000 173.0195 52 M 4.5490 7.5409 116.0582 53.6170 32.7874 176.7765 53 V 4.0563 7.9299 115.9623 60.7059 33.3221 170.4297 54 E 3.5279 8.4521 127.8753 56.1309 27.2008 174.0662 55 V 3.7683 8.2528 122.8933 61.5666 32.0515 174.2812 56 A 3.4880 7.6352 123.7877 53.0083 15.6557 177.2206 57 R 4.4641 8.0052 117.3830 56.4275 31.4302 176.8154 58 F 4.8478 8.2898 118.5543 57.9736 39.3760 174.2038 59 I 4.3968 7.7550 117.4934 61.2530 39.7105 177.4304 60 E 3.5198 9.0810 115.7304 57.1034 28.5327 172.6340 61 M 3.0234 7.5594 122.4905 56.1491 29.8161 176.6375 62 N 4.4112 8.6778 121.8623 55.2761 38.4365 177.0677 63 G 4.0700 7.8166 108.6665 44.6315 0.0000 172.7163 64 S 4.4808 7.3017 112.9986 57.4325 65.2534 174.5320 65 F 4.8483 8.7020 122.9093 55.9114 42.5155 175.1064 66 A 4.8374 8.4653 125.2325 51.7182 19.2783 176.9102 67 D 4.6572 8.2072 117.3398 55.4788 42.4999 175.3041 68 E 3.7551 8.5854 118.0245 56.4914 25.9563 173.2238 69 N 4.8992 7.0516 115.8162 52.2828 43.2804 174.0139 70 K 3.1942 7.7179 115.2713 55.3163 34.6158 174.3311 71 D 4.4874 8.0752 118.3041 54.5002 41.7227 175.8041 72 W 3.8373 8.3612 129.0745 58.1567 30.7606 173.6320 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 8.29 4.46 0.00 1.99 2.16 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.48 0.00 2 K 7.82 4.49 0.00 1.92 1.71 0.00 1.56 0.00 0.00 1.67 0.00 0.00 2.89 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.28 1.48 7.81 3 Q 8.64 4.32 0.00 1.98 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 7.14 0.00 0.00 0.00 0.00 0.00 2.21 2.29 0.00 4 R 8.57 4.16 0.00 1.80 1.85 0.00 3.26 0.00 0.00 3.26 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.59 0.00 5 I 8.03 4.14 1.85 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 1.28 0.72 0.95 0.00 0.00 6 T 8.31 4.29 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 1.18 0.00 0.00 7 V 7.97 4.03 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 0.67 0.00 0.00 0.88 0.00 0.00 8 T 7.90 4.05 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 1.16 0.00 0.00 9 V 7.96 3.95 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 1.38 0.00 0.00 0.79 0.00 0.00 10 D 9.86 4.83 0.00 2.90 2.85 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 0.00 0.00 0.00 0.00 11 S 8.07 4.56 0.00 3.83 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 12 D 7.80 4.65 0.00 2.81 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 13 S 8.61 4.17 0.00 3.90 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 14 Y 7.44 4.14 0.00 3.25 2.99 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 15 Q 8.30 3.24 0.00 2.17 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.64 0.00 0.00 0.00 0.00 0.00 2.49 2.57 0.00 16 L 7.92 3.39 0.00 1.82 1.56 0.92 0.57 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 17 L 7.41 3.83 0.00 1.63 1.47 0.89 0.38 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 18 K 7.28 3.88 0.00 1.75 1.63 0.00 1.49 0.00 0.00 1.52 0.00 0.00 2.84 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.30 0.93 7.81 19 A 7.78 4.04 0.90 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 20 Y 7.25 4.88 0.00 2.95 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 21 D 7.18 5.65 0.00 2.78 2.66 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 0.00 0.00 0.00 0.00 22 V 7.17 3.93 2.16 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 0.67 0.00 0.00 0.95 0.00 0.00 23 N 7.44 5.09 0.00 2.65 2.72 0.00 0.00 7.07 7.95 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 24 I 7.44 4.56 1.91 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 1.63 1.10 0.89 0.00 0.00 25 S 8.62 4.32 0.00 4.09 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 26 G 8.09 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 27 L 7.79 3.99 0.00 1.74 1.85 0.94 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 28 V 8.89 3.80 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 1.09 0.00 0.00 1.03 0.00 0.00 29 S 7.49 4.32 0.00 3.89 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 30 T 7.62 4.06 4.34 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 1.22 0.00 0.00 31 T 8.83 4.02 4.39 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 1.25 0.00 0.00 32 M 7.66 4.21 0.00 2.09 2.17 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.83 0.00 33 Q 8.30 4.07 0.00 2.07 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.51 0.00 34 N 8.07 4.26 0.00 2.87 2.80 0.00 0.00 7.17 7.60 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 35 E 8.11 4.02 0.00 2.24 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 2.40 2.45 0.00 36 A 8.82 4.32 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 37 R 8.28 3.99 0.00 2.00 2.00 0.00 3.35 0.00 0.00 3.15 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.78 0.00 38 R 8.08 4.25 0.00 1.96 2.10 0.00 3.31 0.00 0.00 3.39 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.64 0.00 39 L 8.34 4.13 0.00 1.66 1.70 1.03 0.91 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 40 R 8.38 4.41 0.00 1.89 1.74 0.00 3.36 0.00 0.00 3.17 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.59 0.00 41 A 9.03 3.69 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.27 4.77 0.00 2.03 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 2.23 2.22 0.00 43 R 8.14 4.49 0.00 1.80 1.91 0.00 3.22 0.00 0.00 3.25 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.86 0.00 44 W 6.96 4.66 0.00 3.19 3.11 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 45 K 7.72 3.92 0.00 1.96 1.83 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.82 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.39 7.81 46 V 7.31 4.23 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 0.78 0.00 0.00 0.95 0.00 0.00 47 E 8.53 4.66 0.00 1.87 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 1.71 1.47 0.00 48 N 8.50 4.57 0.00 2.85 2.80 0.00 0.00 6.78 7.12 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 49 Q 8.08 4.46 0.00 2.04 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.54 5.97 0.00 0.00 0.00 0.00 0.00 2.26 2.62 0.00 50 E 9.31 3.79 0.00 2.13 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 0.00 2.21 2.30 0.00 51 G 8.53 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 52 M 7.54 4.55 0.00 2.13 2.07 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.54 0.00 53 V 7.93 4.06 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 0.63 0.00 0.00 0.94 0.00 0.00 54 E 8.45 3.53 0.00 2.08 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 0.00 2.17 2.20 0.00 55 V 8.25 3.77 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 0.85 0.00 0.00 0.94 0.00 0.00 56 A 7.64 3.49 1.28 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 0.00 0.00 0.00 57 R 8.01 4.46 0.00 1.96 2.00 0.00 3.18 0.00 0.00 3.13 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.55 0.00 58 F 8.29 4.85 0.00 2.98 2.85 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 0.00 0.00 0.00 0.00 59 I 7.75 4.40 1.90 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 1.49 1.20 0.94 0.00 0.00 60 E 9.08 3.52 0.00 2.14 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 2.21 2.29 0.00 61 M 7.56 3.02 0.00 2.25 2.16 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 2.54 2.47 0.00 62 N 8.68 4.41 0.00 2.78 2.91 0.00 0.00 6.31 7.04 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 63 G 7.82 4.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 S 7.30 4.48 0.00 3.86 3.78 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 0.00 0.00 0.00 0.00 65 F 8.70 4.85 0.00 2.96 2.97 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 66 A 8.47 4.84 1.24 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 0.00 0.00 67 D 8.21 4.66 0.00 2.70 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 68 E 8.59 3.76 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 2.23 2.27 0.00 69 N 7.05 4.90 0.00 2.89 2.84 0.00 0.00 7.17 7.67 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 70 K 7.72 3.19 0.00 1.41 1.56 0.00 1.61 0.00 0.00 1.47 0.00 0.00 2.68 0.00 0.00 2.80 0.00 0.00 0.00 0.00 0.94 0.46 7.81 71 D 8.08 4.49 0.00 2.72 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 72 W 8.36 3.84 0.00 3.23 2.94 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