NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 V 4.0889 7.9127 120.6581 62.6993 33.4417 173.4702 3 L 4.8418 8.5562 129.3357 53.1325 43.5132 173.9919 4 L 4.7731 8.9394 126.9775 53.2067 44.9471 174.4993 5 E 4.2184 9.0780 119.9407 56.3648 31.0850 178.9952 6 S 3.4730 8.0335 120.3927 60.0648 64.1194 175.5188 7 E 3.9181 8.9369 119.9079 58.0289 29.2487 180.6724 8 Q 3.7971 7.5877 117.4555 58.1840 31.5459 178.0767 9 F 4.0860 8.1482 120.8983 61.6793 39.2778 177.3607 10 L 4.1234 9.3670 119.6190 58.0137 41.5972 179.6312 11 T 3.8849 7.8980 109.2526 64.8505 68.8218 176.1904 12 E 3.9044 8.2547 121.6617 58.8911 29.2373 179.0469 13 L 3.7694 7.8198 120.3759 58.4245 42.1336 178.9205 14 T 4.0536 8.2149 115.9609 66.8661 68.3370 176.4394 15 R 3.8942 7.8648 119.2287 59.5750 29.9571 178.8043 16 L 3.7194 7.5838 116.9702 58.2262 41.7744 179.6137 17 F 4.2264 7.9142 117.1243 60.6219 38.7448 177.9699 18 Q 4.1735 8.0275 116.4416 57.9275 28.4445 177.2869 19 K 4.5781 8.4143 119.9740 56.1296 32.6117 176.9523 20 C 5.0155 7.7581 109.8310 59.7312 32.1557 175.9649 21 R 4.0246 8.0983 120.9863 59.0865 29.8865 177.3565 22 T 4.1862 7.6976 113.0761 65.3462 69.2361 173.7913 23 S 4.3051 7.9679 113.2605 58.5466 65.8598 175.2539 24 G 4.2257 8.8150 108.0840 45.4637 0.0000 172.7820 25 S 4.5920 8.2237 113.7872 56.3930 65.5449 173.7146 26 V 4.1608 8.1015 124.4076 61.8144 31.9909 174.7240 27 Y 4.6053 9.1178 126.7836 57.5444 40.1126 175.2858 28 I 5.7883 8.4174 121.3410 61.3396 41.4939 174.2137 29 T 4.7557 8.7967 116.9608 59.7712 71.6903 172.5922 30 L 5.1234 8.3456 126.2375 53.7442 44.5998 175.1087 31 K 4.4544 8.0312 121.8712 55.1542 36.3224 174.1738 32 K 4.6042 8.8115 128.6223 56.6839 32.6145 175.2416 33 Y 4.7516 8.9928 128.7339 57.0992 41.5754 173.0860 34 D 4.2270 8.4067 120.2724 53.9717 41.2303 177.4741 35 G 3.6823 8.1213 111.3111 44.1262 0.0000 172.8257 *54 N 4.5259 7.9574 116.7377 53.2573 40.7583 173.3173 55 K 4.9823 8.3216 122.8782 55.0226 37.6044 174.5242 56 C 5.3312 8.9168 115.7506 56.6202 33.0348 172.6029 57 L 4.4824 9.4394 124.8736 53.7462 43.4021 174.6585 58 L 4.9696 8.4708 128.8518 53.3664 44.2560 175.0875 59 R 5.3560 8.8751 124.9091 54.4233 33.8420 174.6988 60 A 5.3170 9.5790 123.7342 50.8683 22.9030 175.1528 61 T 5.2582 8.9954 116.4655 62.8386 73.3447 174.2511 62 D 4.9790 8.2179 122.9711 52.0852 40.2744 176.6228 63 G 4.0535 8.2829 108.1301 45.5231 0.0000 174.0623 64 K 4.3099 8.0546 115.5171 57.2537 34.2546 175.7927 65 K 4.4653 8.6448 120.3816 54.8402 33.5238 175.2881 66 K 5.0397 8.1921 124.2143 54.9613 35.1877 175.3503 67 I 4.8647 8.4488 114.7658 60.3847 41.2449 173.4413 68 S 5.2735 9.0530 117.9734 58.4347 67.1067 172.1858 69 T 4.6673 8.4066 113.8182 61.0188 71.3028 172.2360 70 V 4.5158 7.9350 123.7568 61.0462 33.7334 174.5075 71 V 4.0368 8.0963 129.1836 61.4503 33.0353 175.0555 72 S 5.3924 8.5118 121.6788 55.3204 65.7728 175.1866 73 S 4.2016 8.7788 115.0322 61.1745 62.7219 176.0384 74 K 4.1391 7.4973 120.2355 58.3397 31.9889 177.2592 75 E 4.6783 8.1519 114.1422 55.0488 31.0135 177.8602 76 V 3.7036 8.0630 113.9361 65.1136 31.5926 177.8623 77 N 4.3673 8.1099 115.1798 56.4116 38.3539 177.4783 78 K 4.0310 8.0478 119.3348 59.3459 32.1399 179.1557 79 F 4.1269 8.7698 121.2721 61.6116 39.4830 177.3232 80 Q 4.1369 8.6626 117.9144 58.9048 28.1807 178.6563 81 M 3.9765 7.9752 118.9028 58.7452 32.2632 178.2019 82 A 3.9429 7.4958 120.4681 55.2134 18.6095 178.8682 83 Y 3.8645 7.9973 118.4987 60.7795 38.8173 178.4893 84 S 3.9620 8.1691 114.1128 61.2710 62.4694 175.8807 85 N 4.2475 7.7720 119.1619 56.0024 38.2588 176.9457 86 L 3.7660 7.9623 121.9795 58.3347 41.8924 179.1359 87 L 3.5897 7.4912 118.5758 57.7383 41.2390 179.8558 88 R 3.8167 7.5062 116.5770 58.8388 30.4079 178.6803 89 A 4.0511 8.0044 120.7816 55.1235 18.3632 179.3292 90 N 4.2823 7.6215 112.8195 55.5508 38.7439 175.8826 91 M 4.2798 7.1907 116.9886 54.8742 31.9381 176.2612 92 D 4.5455 7.3917 119.5267 53.0621 38.3518 176.0848 93 G 3.9746 7.9703 111.1691 45.9925 0.0000 171.6004 94 L 4.3799 7.8582 120.2826 53.0574 43.0647 176.9405 95 K 4.2332 8.4392 117.9176 57.0557 31.8493 176.7453 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 2 V 7.91 4.09 2.10 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 0.93 0.00 0.00 0.94 0.00 0.00 3 L 8.56 4.84 0.00 1.71 1.52 0.86 0.61 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 4 L 8.94 4.77 0.00 1.71 1.69 1.01 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 5 E 9.08 4.22 0.00 2.06 1.82 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 2.32 2.33 0.00 6 S 8.03 3.47 0.00 3.99 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 7 E 8.94 3.92 0.00 2.11 1.83 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 2.45 2.45 0.00 8 Q 7.59 3.80 0.00 2.30 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.57 0.00 0.00 0.00 0.00 0.00 2.47 2.59 0.00 9 F 8.15 4.09 0.00 3.25 3.41 0.00 0.00 0.00 0.00 0.00 0.00 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 L 9.37 4.12 0.00 1.80 1.79 0.94 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 11 T 7.90 3.88 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 1.24 0.00 0.00 12 E 8.25 3.90 0.00 2.00 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 2.50 2.46 0.00 13 L 7.82 3.77 0.00 1.33 1.78 0.84 1.32 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 14 T 8.21 4.05 4.38 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 1.28 0.00 0.00 15 R 7.86 3.89 0.00 2.12 1.97 0.00 3.15 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.69 0.00 16 L 7.58 3.72 0.00 1.50 1.46 0.82 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 17 F 7.91 4.23 0.00 3.30 3.06 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.03 4.17 0.00 2.20 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 7.44 0.00 0.00 0.00 0.00 0.00 2.43 2.66 0.00 19 K 8.41 4.58 0.00 1.69 1.81 0.00 1.78 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.38 1.45 7.81 20 C 7.76 5.02 0.00 3.14 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 21 R 8.10 4.02 0.00 1.80 1.98 0.00 3.24 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 22 T 7.70 4.19 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 S 7.97 4.31 0.00 3.83 3.67 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 24 G 8.82 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 S 8.22 4.59 0.00 3.91 3.55 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 0.00 0.00 0.00 0.00 26 V 8.10 4.16 1.84 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 0.09 0.00 0.00 0.64 0.00 0.00 27 Y 9.12 4.61 0.00 3.02 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 28 I 8.42 5.79 2.02 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.80 1.18 0.00 0.00 29 T 8.80 4.76 4.30 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 1.31 0.00 0.00 30 L 8.35 5.12 0.00 1.71 1.62 0.90 0.62 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 31 K 8.03 4.45 0.00 1.83 1.56 0.00 1.69 0.00 0.00 1.58 0.00 0.00 2.81 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.32 1.35 7.81 32 K 8.81 4.60 0.00 1.83 1.73 0.00 1.79 0.00 0.00 1.63 0.00 0.00 2.68 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.43 1.39 7.81 33 Y 8.99 4.75 0.00 2.82 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 34 D 8.41 4.23 0.00 2.57 2.31 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.12 3.68 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 0.00 0.00 0.00 *54 N 7.96 4.53 0.00 2.79 2.71 0.00 0.00 6.80 6.52 0.00 0.00 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 K 8.32 4.98 0.00 1.72 1.73 0.00 1.63 0.00 0.00 1.88 0.00 0.00 2.90 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.39 1.38 7.81 56 C 8.92 5.33 0.00 3.05 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 57 L 9.44 4.48 0.00 1.37 1.44 0.57 0.06 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 58 L 8.47 4.97 0.00 1.46 0.94 0.94 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 59 R 8.88 5.36 0.00 1.83 1.81 0.00 3.10 0.00 0.00 3.11 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.50 0.00 60 A 9.58 5.32 1.21 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 61 T 9.00 5.26 4.18 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 1.22 0.00 0.00 62 D 8.22 4.98 0.00 2.73 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 63 G 8.28 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 0.00 0.00 0.00 64 K 8.05 4.31 0.00 1.71 1.81 0.00 1.74 0.00 0.00 1.62 0.00 0.00 2.85 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.33 1.31 7.81 65 K 8.64 4.47 0.00 1.72 1.62 0.00 1.56 0.00 0.00 1.62 0.00 0.00 2.90 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.34 1.38 7.81 66 K 8.19 5.04 0.00 1.64 1.67 0.00 1.81 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.30 1.37 7.81 67 I 8.45 4.86 1.95 0.00 0.00 0.43 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 0.69 0.89 0.00 0.00 68 S 9.05 5.27 0.00 3.88 3.98 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 69 T 8.41 4.67 3.67 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 -0.10 0.00 0.00 70 V 7.93 4.52 2.01 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 0.87 0.00 0.00 0.82 0.00 0.00 71 V 8.10 4.04 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 0.60 0.00 0.00 0.04 0.00 0.00 72 S 8.51 5.39 0.00 3.87 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 73 S 8.78 4.20 0.00 3.99 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 74 K 7.50 4.14 0.00 1.66 1.91 0.00 1.65 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.46 1.51 7.81 75 E 8.15 4.68 0.00 2.15 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.28 0.00 76 V 8.06 3.70 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 0.91 0.00 0.00 0.98 0.00 0.00 77 N 8.11 4.37 0.00 2.76 2.89 0.00 0.00 7.14 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 78 K 8.05 4.03 0.00 1.98 1.92 0.00 1.70 0.00 0.00 1.78 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.56 1.54 7.81 79 F 8.77 4.13 0.00 3.07 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 80 Q 8.66 4.14 0.00 2.25 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.58 0.00 0.00 0.00 0.00 0.00 2.59 2.71 0.00 81 M 7.98 3.98 0.00 2.24 2.18 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.55 0.00 82 A 7.50 3.94 1.29 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 0.00 0.00 0.00 0.00 0.00 0.00 83 Y 8.00 3.86 0.00 2.03 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 84 S 8.17 3.96 0.00 4.18 3.80 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 0.00 0.00 0.00 85 N 7.77 4.25 0.00 2.86 2.78 0.00 0.00 6.67 6.56 0.00 0.00 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 L 7.96 3.77 0.00 1.73 1.67 1.01 0.75 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 87 L 7.49 3.59 0.00 1.45 1.47 0.44 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 88 R 7.51 3.82 0.00 1.84 1.90 0.00 3.18 0.00 0.00 3.17 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00 89 A 8.00 4.05 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 N 7.62 4.28 0.00 2.00 2.05 0.00 0.00 7.05 7.72 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 91 M 7.19 4.28 0.00 1.92 2.11 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.46 0.00 92 D 7.39 4.55 0.00 2.83 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 93 G 7.97 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 0.00 0.00 0.00 94 L 7.86 4.38 0.00 1.61 1.61 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 95 K 8.44 4.23 0.00 1.73 1.75 0.00 1.79 0.00 0.00 1.74 0.00 0.00 3.02 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.