NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5044 8.1633 118.3258 55.3663 33.6234 173.4579 2 Q 4.9806 8.2215 116.7643 52.3365 32.6311 173.3531 3 I 4.5320 8.6805 116.0665 59.2970 42.6473 173.1827 4 F 5.3687 8.5034 119.3332 55.6631 42.3522 174.6700 5 V 4.7972 8.6463 123.2490 61.0043 33.7752 174.0270 6 K 5.0147 8.9684 129.6986 54.8904 35.1334 175.7997 7 T 4.8129 8.1688 117.8927 59.5853 71.5643 174.8526 8 L 4.4773 8.3325 118.8648 55.0508 41.4833 177.5553 9 T 4.3911 8.5185 107.8480 61.2272 69.2827 173.6799 10 G 4.0972 8.0274 109.6599 45.4569 0.0000 174.3765 11 K 3.8895 7.2466 119.5628 57.5376 33.4309 176.3570 12 T 4.8648 8.3493 121.6921 62.5977 71.7486 173.1596 13 I 4.5697 8.4484 127.1568 59.7052 40.7835 175.0995 14 T 4.8909 8.5698 118.4500 60.5111 68.9232 172.7863 15 L 4.8822 8.1633 129.0109 53.4228 43.7926 175.8208 16 E 4.3210 8.6489 120.8111 56.8682 29.9540 176.2554 17 V 4.5187 9.1115 123.5990 61.7980 35.6639 173.1527 18 E 4.7949 9.6232 122.4895 53.5619 32.2701 175.8928 19 P 4.1865 0.0000 0.0000 65.9241 31.3967 178.7274 20 S 4.1813 7.9524 112.0127 60.2603 63.3516 174.3022 21 D 4.3323 8.0571 122.1737 55.0047 40.9738 177.0090 22 T 4.4182 7.9934 112.4034 60.7652 70.7058 175.5233 23 I 3.9062 7.9923 120.4604 64.3738 36.7914 178.5620 24 E 3.9757 8.1321 119.3766 59.4413 29.3491 178.9282 25 N 4.1977 7.9269 116.0267 55.3016 37.3893 177.5560 26 V 3.6127 7.4109 119.8950 65.9200 31.5951 177.9825 27 K 3.9972 8.0742 118.0348 59.3183 31.7952 178.8781 28 A 4.0013 8.5199 121.5740 55.4719 18.3029 179.9103 29 K 3.9040 8.8463 117.8438 59.6186 31.9755 179.6925 30 I 3.7082 8.2496 120.5284 64.3940 36.8911 177.8089 31 Q 4.6672 8.6015 122.0607 59.0544 28.6706 178.1069 32 D 3.9352 8.2377 119.7368 57.1240 40.9478 178.5954 33 K 4.2275 7.7629 118.8390 58.0173 32.7478 177.4817 34 E 4.6294 8.5300 115.4040 55.3669 31.0018 177.0579 35 G 3.9445 8.9025 108.2712 45.1519 0.0000 173.5570 36 I 4.0441 7.3510 121.2613 59.8596 38.1120 173.4681 37 P 4.7433 0.0000 0.0000 61.5200 32.0436 175.4759 38 P 4.1853 0.0000 0.0000 65.7961 31.3767 177.6927 39 D 4.4114 8.1886 115.9730 56.8867 41.2360 176.4899 40 Q 4.7151 8.9983 116.9568 55.9423 31.3742 174.2238 41 Q 4.9587 8.5604 117.7980 54.1444 31.8439 175.4904 42 R 4.5906 8.2891 120.1932 54.5076 33.8902 174.2218 43 L 5.0995 8.5649 124.2752 53.3648 43.8657 175.4591 44 I 5.0827 9.3302 125.9754 59.4981 39.9838 174.6686 45 F 4.8757 8.9465 128.1503 56.5020 42.3418 174.3643 46 A 3.3563 8.6863 130.7126 53.5527 15.4466 176.5581 47 G 4.0186 7.9637 102.2192 46.0431 0.0000 172.9335 48 K 4.5000 7.5854 116.8157 54.2034 35.9457 175.6815 49 Q 4.7076 8.4945 123.9170 54.5699 29.1822 174.9380 50 L 3.9130 8.2843 127.3387 55.2393 42.4452 177.3208 51 E 4.2356 9.6687 123.3080 56.1006 30.2881 177.9755 52 D 4.4732 9.1734 123.8990 57.5246 41.2815 178.7189 53 G 3.6998 8.0845 107.0828 47.9925 0.0000 174.3040 54 R 4.1889 7.9746 118.7664 55.4653 31.0127 176.7031 55 T 4.7349 7.8146 110.7440 60.8404 72.4583 175.2540 56 L 4.0361 7.9474 120.2400 58.3464 41.6234 179.6656 57 S 4.3523 7.9206 113.6475 61.0174 62.8925 175.7158 58 D 4.2543 8.2451 122.0160 57.1869 40.9370 176.6467 59 Y 4.3428 7.4779 113.7137 57.7090 38.3597 174.6863 60 N 4.1787 8.1733 117.7208 54.7160 37.4816 174.5421 61 I 4.0272 8.0917 119.6859 59.2108 36.6917 176.1710 62 Q 4.2231 8.2391 124.1360 54.8556 29.4825 176.0970 63 K 3.7667 8.2537 118.3446 58.7259 32.7037 177.1616 64 E 3.7930 8.6448 118.5134 56.6126 28.5020 175.1874 65 S 4.6144 7.5871 115.5685 58.9184 64.4203 173.0269 66 T 5.2586 8.6951 117.8193 62.0488 70.4863 173.9131 67 L 5.1006 9.1635 125.9258 53.3629 45.3820 174.9313 68 H 5.2647 9.5165 118.5634 54.0312 31.6267 173.0246 69 L 5.0156 8.8875 125.4225 53.5421 44.1651 175.1677 70 V 4.4645 8.7721 127.3753 60.6184 33.3684 174.3275 71 L 4.3008 8.6400 130.4728 55.2205 42.2124 178.3418 72 R 4.2035 8.6095 123.3354 57.4418 28.9423 173.6159 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 8.16 4.50 0.00 2.07 2.23 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 2.48 2.63 0.00 2 Q 8.22 4.98 0.00 1.89 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.67 0.00 0.00 0.00 0.00 0.00 2.23 2.41 0.00 3 I 8.68 4.53 1.83 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.53 0.78 0.00 0.00 4 F 8.50 5.37 0.00 3.06 2.98 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 0.00 0.00 0.00 0.00 5 V 8.65 4.80 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 0.95 0.00 0.00 0.94 0.00 0.00 6 K 8.97 5.01 0.00 1.77 1.46 0.00 1.68 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.32 7.81 7 T 8.17 4.81 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 1.28 0.00 0.00 8 L 8.33 4.48 0.00 1.67 1.72 0.93 0.79 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 9 T 8.52 4.39 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 1.22 0.00 0.00 10 G 8.03 4.10 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 K 7.25 3.89 0.00 1.97 1.73 0.00 1.60 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.47 7.81 12 T 8.35 4.86 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 1.18 0.00 0.00 13 I 8.45 4.57 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 1.29 0.56 0.97 0.00 0.00 14 T 8.57 4.89 4.63 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 1.32 0.00 0.00 15 L 8.16 4.88 0.00 1.69 1.70 0.91 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.65 4.32 0.00 1.85 1.91 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 2.28 2.23 0.00 17 V 9.11 4.52 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 0.74 0.00 0.00 0.90 0.00 0.00 18 E 9.62 4.79 0.00 1.98 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.34 0.00 19 P 0.00 4.19 0.00 2.19 2.29 0.00 3.67 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.95 0.00 20 S 7.95 4.18 0.00 3.98 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 21 D 8.06 4.33 0.00 2.98 2.78 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 22 T 7.99 4.42 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 1.21 0.00 0.00 23 I 7.99 3.91 1.99 0.00 0.00 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 2.04 1.09 0.94 0.00 0.00 24 E 8.13 3.98 0.00 2.01 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.40 0.00 25 N 7.93 4.20 0.00 3.00 3.07 0.00 0.00 6.68 7.55 0.00 0.00 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 V 7.41 3.61 2.24 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 1.00 0.00 0.00 0.95 0.00 0.00 27 K 8.07 4.00 0.00 2.12 1.89 0.00 1.75 0.00 0.00 1.66 0.00 0.00 3.07 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.59 1.61 7.81 28 A 8.52 4.00 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 29 K 8.85 3.90 0.00 1.89 1.86 0.00 1.65 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.45 1.67 7.81 30 I 8.25 3.71 2.18 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.95 0.92 0.00 0.00 31 Q 8.60 4.67 0.00 2.15 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.71 0.00 0.00 0.00 0.00 0.00 2.36 2.27 0.00 32 D 8.24 3.94 0.00 2.81 2.74 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 0.00 0.00 0.00 33 K 7.76 4.23 0.00 1.82 1.82 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.15 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.51 7.81 34 E 8.53 4.63 0.00 1.93 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 2.24 2.43 0.00 35 G 8.90 3.94 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 0.00 0.00 0.00 36 I 7.35 4.04 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 1.42 0.87 0.92 0.00 0.00 37 P 0.00 4.74 0.00 2.18 1.97 0.00 3.62 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.10 0.00 38 P 0.00 4.19 0.00 2.17 2.13 0.00 3.62 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.21 0.00 39 D 8.19 4.41 0.00 2.63 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 40 Q 9.00 4.72 0.00 1.95 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.52 0.00 0.00 0.00 0.00 0.00 2.27 2.31 0.00 41 Q 8.56 4.96 0.00 1.89 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.37 6.63 0.00 0.00 0.00 0.00 0.00 2.28 2.48 0.00 42 R 8.29 4.59 0.00 2.11 1.80 0.00 3.17 0.00 0.00 3.21 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.58 0.00 43 L 8.56 5.10 0.00 1.59 1.58 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 44 I 9.33 5.08 1.91 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.83 0.93 0.00 0.00 45 F 8.95 4.88 0.00 2.90 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 46 A 8.69 3.36 0.91 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 0.00 0.00 47 G 7.96 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 48 K 7.59 4.50 0.00 1.90 1.66 0.00 1.72 0.00 0.00 1.62 0.00 0.00 3.00 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.36 1.53 7.81 49 Q 8.49 4.71 0.00 2.07 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.86 0.00 0.00 0.00 0.00 0.00 2.31 2.39 0.00 50 L 8.28 3.91 0.00 1.52 1.44 0.64 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.67 4.24 0.00 2.10 2.17 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 2.54 2.36 0.00 52 D 9.17 4.47 0.00 2.71 2.83 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 53 G 8.08 3.70 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 0.00 0.00 0.00 54 R 7.97 4.19 0.00 1.48 1.50 0.00 2.85 0.00 0.00 2.63 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.39 0.00 55 T 7.81 4.73 4.51 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 1.27 0.00 0.00 56 L 7.95 4.04 0.00 1.86 1.69 0.94 0.84 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 57 S 7.92 4.35 0.00 4.03 4.10 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 0.00 0.00 0.00 0.00 58 D 8.25 4.25 0.00 2.55 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 59 Y 7.48 4.34 0.00 3.21 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 60 N 8.17 4.18 0.00 2.88 3.02 0.00 0.00 7.11 7.50 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 61 I 8.09 4.03 1.74 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.56 0.48 0.00 0.00 62 Q 8.24 4.22 0.00 2.24 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.82 6.98 0.00 0.00 0.00 0.00 0.00 2.45 2.39 0.00 63 K 8.25 3.77 0.00 1.82 1.84 0.00 1.62 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.40 1.48 7.81 64 E 8.64 3.79 0.00 2.21 2.34 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 2.34 2.47 0.00 65 S 7.59 4.61 0.00 3.74 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 66 T 8.70 5.26 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 1.30 0.00 0.00 67 L 9.16 5.10 0.00 1.56 1.58 0.86 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.52 5.26 0.00 3.20 3.22 0.00 5.78 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.89 5.02 0.00 1.74 1.54 0.93 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.77 4.46 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 0.94 0.00 0.00 0.95 0.00 0.00 71 L 8.64 4.30 0.00 1.58 1.61 0.93 0.94 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 72 R 8.61 4.20 0.00 1.59 1.73 0.00 3.30 0.00 0.00 3.26 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.49 0.00