NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4557 8.1814 115.4126 57.7166 64.5838 174.3568 2 G 3.4191 8.4197 107.2123 47.1933 0.0000 174.6887 3 I 3.7073 7.8158 121.9738 64.3670 37.7705 176.7443 4 V 3.7251 7.5299 118.6239 66.1566 31.2607 177.8111 5 Q 3.9983 8.2976 118.0626 59.1213 28.4967 179.0137 6 Q 3.9408 8.1124 120.1834 59.4739 29.1479 178.0204 7 Q 3.9693 8.5363 119.4190 59.0760 28.5731 179.0178 8 N 4.2661 8.1361 117.8927 56.7229 38.8482 176.5474 9 N 4.2956 7.5960 116.5185 56.3945 38.8869 176.8145 10 L 4.1213 8.1564 120.5276 57.8792 41.7575 179.4415 11 L 3.9268 8.0705 119.9919 58.3725 42.0771 179.2489 12 R 4.0264 8.4041 118.0884 58.9636 29.8369 178.9954 13 A 3.9394 7.9142 120.1506 55.2962 18.4642 179.4153 14 I 3.5803 7.9609 118.6228 64.5836 37.1908 178.3541 15 E 3.8057 8.6657 120.2007 59.1852 29.4364 178.7399 16 A 4.0459 8.4969 121.2550 55.3197 18.4396 179.6807 17 Q 3.9473 8.8639 117.0824 58.8894 28.6148 178.8341 18 Q 3.9418 8.2218 121.0207 59.5530 29.1630 177.9484 19 H 4.2756 8.2199 117.2815 58.6024 28.8180 177.5488 20 L 3.9562 8.1812 122.3345 58.1291 41.9125 178.7038 21 L 4.0121 8.3609 120.6302 58.4945 42.0189 178.9878 22 Q 4.1064 8.4743 117.9750 58.8569 28.4674 178.9705 23 L 4.1470 7.8247 119.8610 58.0532 41.6388 179.4680 24 T 3.9660 7.8805 115.4301 66.6241 68.4124 176.7851 25 V 3.7928 8.2412 120.5302 65.7627 31.5889 177.8812 26 W 4.2051 8.6220 128.2127 60.4197 30.5938 177.9334 27 G 3.6562 8.6439 105.8896 48.2379 0.0000 175.4833 28 T 3.8411 8.1177 118.5179 66.4247 68.5691 176.8845 29 K 4.1268 8.0864 119.9650 59.3073 31.7317 179.5672 30 Q 3.6000 7.2523 117.7688 58.6452 28.9569 178.2188 31 L 4.0268 7.7521 122.4154 58.6462 41.7904 180.3845 32 Q 3.4494 8.1177 120.5086 59.8378 27.6272 180.1059 33 A 4.2311 7.7266 123.4021 54.7347 18.4740 179.5009 34 R 4.2220 7.2625 117.0325 57.8329 30.1451 181.9762 35 I 4.3820 7.4386 118.1291 62.2003 35.8754 178.5902 *40 R 4.1222 8.5066 129.7572 57.1739 30.5698 174.5344 41 G 3.9511 9.8929 105.3858 44.7309 0.0000 173.7643 42 G 3.8892 8.0648 108.9127 46.2993 0.0000 173.6706 43 W 4.5109 8.0469 121.3098 58.2566 29.9497 177.6434 44 M 4.2990 8.2013 118.2631 57.9482 31.6615 177.8245 45 E 4.0756 8.1932 119.2715 59.0999 29.9766 178.0965 46 W 4.2399 8.3668 127.9845 60.8112 30.5737 176.9101 47 D 4.1695 8.5233 117.6640 57.5197 40.5851 178.4431 48 R 3.8218 8.1667 119.2455 59.2513 30.0958 178.0999 49 E 3.7952 7.8911 118.6206 59.4048 29.6734 178.1676 50 I 3.4540 7.4374 119.7688 64.6014 37.0590 177.6983 51 N 4.2150 7.9530 116.5557 57.0165 38.4363 176.7015 52 N 4.1419 8.1251 117.2839 56.9784 38.5427 177.0294 53 Y 4.2123 7.9847 117.7734 61.3026 37.9817 179.1472 54 T 3.9182 8.2604 117.5774 66.3472 68.4950 176.6732 55 S 4.0100 8.3415 115.4877 61.3581 62.4400 175.8677 56 L 3.9806 8.0825 121.8893 58.1597 41.4794 179.6830 57 I 3.7664 8.1378 121.8736 65.3516 36.9978 178.7380 *58 H 4.1316 8.1470 119.6271 60.0116 27.8020 179.4325 59 S 4.3223 8.2002 118.1867 61.4743 62.6749 176.9979 60 L 4.0340 8.0889 121.6862 57.8162 41.3681 179.6302 61 I 3.7473 8.2885 120.2087 64.3261 37.0120 178.4004 62 E 4.3254 8.3460 120.9561 59.0017 29.3334 179.0877 63 E 4.0173 8.3285 119.1938 59.1502 29.5547 179.0008 64 S 4.2050 8.1472 115.5423 61.3473 62.7242 176.5713 65 Q 4.0375 8.2876 123.4888 59.4699 28.4080 179.0242 66 N 4.3851 8.1012 120.3357 57.7782 37.6364 179.1636 67 Q 4.1789 8.0919 120.8748 58.5825 28.6752 178.4754 68 Q 3.9353 8.3520 120.9095 59.2853 29.0799 178.4774 69 E 3.9412 8.2116 119.3314 59.4939 29.6676 179.4853 70 K 3.9967 8.2027 118.5258 59.5103 31.9811 179.2634 71 N 4.4559 8.8752 117.1251 56.4100 38.3470 177.3463 72 E 4.1138 8.5091 120.8549 58.9962 29.6125 178.8786 73 Q 4.4762 7.5827 118.3695 57.0439 28.7478 180.7255 74 E 4.6810 7.3548 115.8318 58.7248 31.7357 176.1292 75 L 4.1385 8.0548 122.0258 55.3343 41.7212 177.0218 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 S 8.18 4.46 0.00 4.02 4.08 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 0.00 0.00 0.00 0.00 2 G 8.42 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.82 3.71 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 1.52 0.49 0.91 0.00 0.00 4 V 7.53 3.73 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 1.03 0.00 0.00 0.93 0.00 0.00 5 Q 8.30 4.00 0.00 2.26 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 6 Q 8.11 3.94 0.00 2.31 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.71 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 7 Q 8.54 3.97 0.00 2.25 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.59 0.00 0.00 0.00 0.00 0.00 2.39 2.67 0.00 8 N 8.14 4.27 0.00 2.80 3.02 0.00 0.00 7.11 6.15 0.00 0.00 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 N 7.60 4.30 0.00 2.87 2.87 0.00 0.00 7.13 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 10 L 8.16 4.12 0.00 1.86 1.73 0.92 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 11 L 8.07 3.93 0.00 1.81 1.86 0.91 0.90 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 12 R 8.40 4.03 0.00 2.01 1.97 0.00 3.18 0.00 0.00 3.17 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.84 0.00 13 A 7.91 3.94 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 I 7.96 3.58 2.02 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 1.40 0.83 0.90 0.00 0.00 15 E 8.67 3.81 0.00 2.14 1.90 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 2.17 2.26 0.00 16 A 8.50 4.05 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 17 Q 8.86 3.95 0.00 2.30 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.76 0.00 0.00 0.00 0.00 0.00 2.39 2.47 0.00 18 Q 8.22 3.94 0.00 2.28 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.52 0.00 19 H 8.22 4.28 0.00 3.40 3.30 0.00 5.69 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 L 8.18 3.96 0.00 1.97 1.84 0.94 0.52 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 21 L 8.36 4.01 0.00 1.90 1.87 0.98 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 22 Q 8.47 4.11 0.00 2.31 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.59 0.00 0.00 0.00 0.00 0.00 2.74 2.60 0.00 23 L 7.82 4.15 0.00 1.99 1.81 0.94 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 24 T 7.88 3.97 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 1.31 0.00 0.00 25 V 8.24 3.79 2.39 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 1.06 0.00 0.00 1.05 0.00 0.00 26 W 8.62 4.21 0.00 3.51 3.46 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.64 3.66 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 0.00 0.00 0.00 28 T 8.12 3.84 4.62 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 1.22 0.00 0.00 29 K 8.09 4.13 0.00 1.90 1.86 0.00 1.82 0.00 0.00 1.90 0.00 0.00 3.09 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.99 2.06 7.81 30 Q 7.25 3.60 0.00 1.78 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.93 0.00 0.00 0.00 0.00 0.00 1.16 1.16 0.00 31 L 7.75 4.03 0.00 1.71 1.53 0.84 0.67 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 32 Q 8.12 3.45 0.00 2.01 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.29 2.25 0.00 33 A 7.73 4.23 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 34 R 7.26 4.22 0.00 1.96 1.83 0.00 3.25 0.00 0.00 3.22 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.53 0.00 35 I 7.44 4.38 1.75 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.07 0.81 0.00 0.00 *40 R 8.51 4.12 0.00 2.13 1.97 0.00 3.30 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.21 0.00 41 G 9.89 3.95 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 G 8.06 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 0.00 0.00 0.00 43 W 8.05 4.51 0.00 3.42 3.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 M 8.20 4.30 0.00 2.06 2.21 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 2.70 2.71 0.00 45 E 8.19 4.08 0.00 2.04 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 0.00 2.39 2.32 0.00 46 W 8.37 4.24 0.00 3.19 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 D 8.52 4.17 0.00 3.11 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 48 R 8.17 3.82 0.00 1.90 2.10 0.00 3.11 0.00 0.00 3.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.58 0.00 49 E 7.89 3.80 0.00 2.08 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 2.53 2.62 0.00 50 I 7.44 3.45 1.65 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 -0.36 0.69 0.00 0.00 51 N 7.95 4.21 0.00 2.82 2.84 0.00 0.00 7.15 6.93 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 52 N 8.13 4.14 0.00 2.52 2.40 0.00 0.00 7.10 7.02 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 53 Y 7.98 4.21 0.00 3.00 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 54 T 8.26 3.92 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 55 S 8.34 4.01 0.00 3.88 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 56 L 8.08 3.98 0.00 2.00 1.81 0.91 1.10 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 57 I 8.14 3.77 1.89 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 1.41 0.95 0.91 0.00 0.00 *58 H 8.15 4.13 0.00 2.93 3.08 0.00 7.21 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 59 S 8.20 4.32 0.00 4.06 3.95 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 0.00 0.00 0.00 0.00 60 L 8.09 4.03 0.00 1.83 1.72 0.94 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 61 I 8.29 3.75 1.86 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 1.51 0.74 0.89 0.00 0.00 62 E 8.35 4.33 0.00 2.24 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 2.33 2.17 0.00 63 E 8.33 4.02 0.00 2.15 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 2.30 2.39 0.00 64 S 8.15 4.21 0.00 4.06 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 65 Q 8.29 4.04 0.00 2.26 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.69 0.00 66 N 8.10 4.39 0.00 2.75 2.83 0.00 0.00 7.09 7.76 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 67 Q 8.09 4.18 0.00 2.07 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.74 0.00 0.00 0.00 0.00 0.00 2.54 2.51 0.00 68 Q 8.35 3.94 0.00 2.32 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.46 0.00 69 E 8.21 3.94 0.00 2.28 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 0.00 2.33 2.43 0.00 70 K 8.20 4.00 0.00 1.93 1.86 0.00 1.66 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.70 7.81 71 N 8.88 4.46 0.00 2.87 2.86 0.00 0.00 7.02 8.31 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 72 E 8.51 4.11 0.00 1.92 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 0.00 2.34 2.59 0.00 73 Q 7.58 4.48 0.00 2.15 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.72 0.00 0.00 0.00 0.00 0.00 2.24 2.25 0.00 74 E 7.35 4.68 0.00 2.23 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 0.00 2.23 2.10 0.00 75 L 8.05 4.14 0.00 1.69 1.61 0.92 0.80 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 * Residues marked with a * may have inaccurate shift predictions.