NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3383 8.2893 118.1943 55.3946 31.9179 175.2195 2 N 3.5300 8.5344 122.7656 53.4033 38.3253 172.2560 3 L 4.3800 8.9055 119.0154 54.1947 43.7544 177.6059 4 E 4.0943 8.4631 119.5179 55.4952 29.9481 175.2895 5 P 4.0824 0.0000 0.0000 62.4100 31.5241 174.6769 6 P 4.5406 0.0000 0.0000 62.1844 32.7484 177.0546 7 K 4.2496 8.2162 119.4882 55.8833 30.6703 178.9156 8 A 4.4639 7.3807 126.1531 49.6250 18.3953 176.6994 9 E 4.2812 7.2329 129.9007 55.5294 34.2941 177.0228 *11 R 4.3072 8.6652 115.3886 55.6855 31.9005 176.3168 12 S 4.1412 8.4789 112.8198 61.8550 62.7913 174.5273 13 A 4.2263 7.6985 120.5074 53.1684 18.1591 175.1497 14 T 4.6500 7.6606 117.1870 62.9143 76.4400 174.4324 15 R 4.4867 8.0798 122.3972 56.3261 31.3213 176.8030 16 V 4.0304 7.4180 119.0472 62.3618 31.3901 175.0740 17 M 4.2006 7.8011 114.8814 56.1433 35.0447 174.8426 18 G 3.6544 8.5922 111.8993 44.7821 0.0000 173.7155 19 G 4.0355 8.3997 102.8207 44.2740 0.0000 171.2621 20 P 3.9567 0.0000 0.0000 62.9240 31.7053 176.8793 *22 T 3.9800 8.1589 110.6747 60.5970 68.4875 171.7109 23 P 4.3069 0.0000 0.0000 63.0180 31.6247 176.3708 24 R 4.3673 7.9292 116.5865 55.6888 32.6509 175.3861 25 K 3.6735 9.6975 121.4329 56.4689 29.8724 175.4446 26 G 3.8778 7.5176 108.7796 43.7158 0.0000 172.1588 27 P 4.2614 0.0000 0.0000 61.5415 31.9162 174.5164 28 P 4.2922 0.0000 0.0000 62.6955 32.0211 175.8905 29 K 4.2845 8.1932 118.9534 55.6089 33.1363 177.3654 *31 K 4.2520 8.4397 121.2210 55.6419 33.6070 175.8059 32 Q 4.5028 7.6837 115.6682 54.3218 29.9499 174.1004 33 R 3.8275 8.2713 117.5749 57.1074 29.9360 173.3860 34 Q 4.7195 7.9947 129.2073 56.2391 36.9800 174.3948 35 T 4.6147 7.6556 109.8369 60.7065 69.1548 175.1955 36 R 4.2753 8.1548 121.3060 58.1321 31.4724 176.4688 37 Q 4.4412 7.4875 117.6214 54.1540 28.9613 174.5485 *39 K 4.1006 7.6187 117.0521 56.5387 34.2178 174.4281 40 S 4.4643 7.4551 123.3230 57.7560 65.3720 176.9113 41 K 4.6684 8.0870 118.8379 52.6830 35.9314 174.0879 42 P 4.2727 0.0000 0.0000 61.2472 32.2950 174.3613 43 P 4.5566 0.0000 0.0000 63.0705 32.9494 174.0653 44 K 4.2658 7.8283 126.2632 55.6364 37.5620 177.5184 45 K 4.4840 8.8929 115.4448 56.0688 34.4909 173.0650 46 G 3.7391 8.5719 118.2465 45.7143 0.0000 174.8102 47 V 3.6345 8.2329 120.1911 65.6662 31.5646 177.0708 48 Q 4.2414 7.4440 120.1129 56.5237 31.2781 177.0363 49 G 3.9206 8.1798 109.4427 46.0469 0.0000 174.4987 *51 G 4.0200 9.0191 107.4219 45.4534 0.0000 173.0269 52 D 4.9508 7.5034 128.7932 53.7754 41.1426 175.2791 53 D 4.9344 8.5423 112.8029 54.0607 46.1552 176.6189 54 I 4.5208 7.9960 122.8445 57.1917 37.6664 173.3385 55 P 4.2748 0.0000 0.0000 63.6883 32.0346 176.7796 56 G 3.9646 10.2317 106.5410 46.0278 0.0000 173.7685 57 M 4.7918 7.5495 115.6083 55.9815 37.0284 174.6304 58 E 4.7346 7.8833 112.6534 56.8863 33.5973 176.4003 59 G 3.6191 8.2020 108.8355 47.8252 0.0000 175.0980 *61 G 3.9028 7.9072 107.7962 45.2603 0.0000 174.0747 62 T 4.1460 7.6355 113.5754 64.3813 68.1021 176.7615 63 D 4.8333 7.5928 116.8656 54.7680 40.3338 177.1445 64 I 4.5641 8.1875 119.7838 63.4549 40.8289 177.2387 65 T 4.0720 7.6598 114.3772 65.8354 68.6601 175.8676 66 V 4.0419 7.8616 119.2759 64.1025 32.3410 175.1375 67 I 4.6490 7.1387 116.2723 59.0556 39.7896 173.2648 *69 P 4.4775 0.0000 0.0000 62.3391 33.0406 179.1498 70 W 4.5274 8.3567 127.0270 60.1209 30.3044 175.9309 71 E 3.4810 6.9372 116.2766 57.9642 29.4753 178.8220 72 A 4.1464 7.5245 122.2396 51.8778 20.4932 177.9034 *74 N 4.7133 8.5534 116.2202 54.0998 40.9033 175.3767 75 H 4.3350 7.2828 115.4102 55.5025 28.7943 173.1270 *77 E 4.0635 7.9862 114.4294 54.1794 31.5230 178.2791 78 L 4.5405 7.3531 120.6806 53.7284 45.5306 175.5521 79 H 4.1336 8.4768 112.9702 57.3206 24.0722 175.0803 80 E 4.4057 7.6400 116.5525 57.3146 31.2281 178.8371 81 L 4.0761 7.8470 119.1013 57.0882 42.3428 178.3912 82 A 4.3773 7.5732 118.8725 53.0448 17.7643 178.8719 83 Q 4.2504 8.1941 120.6071 59.4360 29.2503 177.0660 84 Y 3.8640 8.3162 115.1936 58.9922 38.1689 177.2950 85 G 3.9953 7.8835 105.8636 45.3626 0.0000 173.4080 86 I 3.8879 7.2507 124.8388 61.1216 37.9039 175.4536 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 4.34 0.00 2.14 2.19 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 2.46 2.48 0.00 2 N 8.53 3.53 0.00 3.00 2.91 0.00 0.00 6.32 6.90 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 3 L 8.91 4.38 0.00 1.64 1.64 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 4 E 8.46 4.09 0.00 1.95 1.88 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 2.31 2.33 0.00 5 P 0.00 4.08 0.00 2.03 2.05 0.00 3.67 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 6 P 0.00 4.54 0.00 2.17 2.04 0.00 3.76 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.98 0.00 7 K 8.22 4.25 0.00 1.77 1.83 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.43 7.81 8 A 7.38 4.46 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 E 7.23 4.28 0.00 1.88 1.54 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 2.15 2.19 0.00 *11 R 8.67 4.31 0.00 1.84 1.99 0.00 3.49 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.61 0.00 12 S 8.48 4.14 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 13 A 7.70 4.23 1.27 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 0.00 0.00 0.00 0.00 0.00 0.00 14 T 7.66 4.65 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 1.22 0.00 0.00 15 R 8.08 4.49 0.00 1.90 2.01 0.00 3.04 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.60 0.00 16 V 7.42 4.03 2.13 0.00 0.00 0.00 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 1.00 0.00 0.00 17 M 7.80 4.20 0.00 1.93 1.85 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.49 0.00 18 G 8.59 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.40 4.04 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 0.00 0.00 0.00 20 P 0.00 3.96 0.00 2.05 2.04 0.00 3.71 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 *22 T 8.16 3.98 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 1.21 0.00 0.00 23 P 0.00 4.31 0.00 2.05 2.07 0.00 3.62 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.12 0.00 24 R 7.93 4.37 0.00 1.80 1.78 0.00 3.27 0.00 0.00 3.33 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 25 K 9.70 3.67 0.00 1.86 1.86 0.00 1.91 0.00 0.00 1.70 0.00 0.00 2.80 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.35 1.35 7.81 26 G 7.52 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 0.00 0.00 0.00 27 P 0.00 4.26 0.00 2.03 2.02 0.00 3.71 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.13 0.00 28 P 0.00 4.29 0.00 2.02 2.02 0.00 3.65 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.14 0.00 29 K 8.19 4.28 0.00 1.73 1.72 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.39 1.44 7.81 *31 K 8.44 4.25 0.00 1.76 1.87 0.00 1.80 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.38 7.81 32 Q 7.68 4.50 0.00 1.94 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.89 0.00 0.00 0.00 0.00 0.00 2.14 2.23 0.00 33 R 8.27 3.83 0.00 1.78 1.87 0.00 3.37 0.00 0.00 3.15 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.70 0.00 34 Q 7.99 4.72 0.00 1.98 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 7.25 0.00 0.00 0.00 0.00 0.00 2.25 2.39 0.00 35 T 7.66 4.61 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 1.21 0.00 0.00 36 R 8.15 4.28 0.00 1.79 2.01 0.00 3.19 0.00 0.00 3.15 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.66 0.00 37 Q 7.49 4.44 0.00 1.94 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.51 0.00 0.00 0.00 0.00 0.00 2.22 2.30 0.00 *39 K 7.62 4.10 0.00 1.92 1.84 0.00 1.70 0.00 0.00 1.75 0.00 0.00 2.90 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.52 1.43 7.81 40 S 7.46 4.46 0.00 3.95 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 K 8.09 4.67 0.00 1.72 1.72 0.00 1.79 0.00 0.00 1.71 0.00 0.00 2.85 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.32 1.41 7.81 42 P 0.00 4.27 0.00 2.03 2.02 0.00 3.68 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 43 P 0.00 4.56 0.00 2.18 2.05 0.00 3.81 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.95 0.00 44 K 7.83 4.27 0.00 1.70 0.96 0.00 1.81 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.33 1.41 7.81 45 K 8.89 4.48 0.00 1.71 1.61 0.00 1.90 0.00 0.00 1.71 0.00 0.00 2.80 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.34 1.37 7.81 46 G 8.57 3.74 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 0.00 0.00 0.00 47 V 8.23 3.63 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 0.76 0.00 0.00 0.94 0.00 0.00 48 Q 7.44 4.24 0.00 2.06 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.62 0.00 0.00 0.00 0.00 0.00 2.34 2.56 0.00 49 G 8.18 3.92 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 0.00 0.00 0.00 *51 G 9.02 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 52 D 7.50 4.95 0.00 2.63 2.33 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 0.00 53 D 8.54 4.93 0.00 2.76 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.00 4.52 1.87 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 1.30 0.67 0.91 0.00 0.00 55 P 0.00 4.27 0.00 2.04 2.01 0.00 3.71 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 2.03 2.10 0.00 56 G 10.23 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 57 M 7.55 4.79 0.00 1.94 2.02 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 2.49 2.52 0.00 58 E 7.88 4.73 0.00 2.06 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 2.14 2.26 0.00 59 G 8.20 3.62 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 0.00 0.00 0.00 *61 G 7.91 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 62 T 7.64 4.15 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 1.22 0.00 0.00 63 D 7.59 4.83 0.00 2.84 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.19 4.56 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.62 0.94 0.00 0.00 65 T 7.66 4.07 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 1.23 0.00 0.00 66 V 7.86 4.04 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 0.77 0.00 0.00 0.98 0.00 0.00 67 I 7.14 4.65 1.88 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 1.41 0.78 0.91 0.00 0.00 *69 P 0.00 4.48 0.00 2.29 2.20 0.00 3.67 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.13 0.00 70 W 8.36 4.53 0.00 3.20 3.37 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 71 E 6.94 3.48 0.00 1.90 1.67 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 2.05 2.19 0.00 72 A 7.52 4.15 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *74 N 8.55 4.71 0.00 2.72 2.91 0.00 0.00 6.86 7.90 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 75 H 7.28 4.34 0.00 3.23 3.20 0.00 6.03 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *77 E 7.99 4.06 0.00 1.99 1.80 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 0.00 2.15 2.33 0.00 78 L 7.35 4.54 0.00 1.43 1.24 0.88 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 79 H 8.48 4.13 0.00 3.31 3.33 0.00 5.69 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 E 7.64 4.41 0.00 2.17 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 2.31 2.33 0.00 81 L 7.85 4.08 0.00 1.70 1.71 0.84 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 82 A 7.57 4.38 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 Q 8.19 4.25 0.00 2.35 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.56 7.00 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 84 Y 8.32 3.86 0.00 3.09 3.09 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 0.00 0.00 0.00 0.00 85 G 7.88 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 I 7.25 3.89 1.95 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 1.21 1.14 0.92 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.