NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4605 8.3344 115.4137 57.7770 64.8127 173.3165 3 Q 3.9729 8.7087 122.1003 58.5749 29.0882 177.8751 4 L 3.9915 8.0497 117.2754 55.4338 42.4123 177.9939 *6 G 3.9927 8.1511 108.1843 45.0953 0.0000 176.0030 7 I 4.0390 7.6720 120.5720 64.2493 37.0871 178.5312 8 I 3.6931 7.7714 120.7853 64.4470 36.9142 178.4778 9 T 4.1343 7.7785 117.4029 66.3469 68.4716 176.5829 10 R 3.9752 7.8246 119.6927 59.4121 30.1794 179.0977 11 L 4.2827 7.9517 118.2606 57.4148 41.1648 179.5181 12 Q 4.0260 8.1157 118.7369 58.8963 28.7014 178.6242 13 S 4.3542 8.2857 115.0956 60.8667 63.0205 176.3394 14 L 3.9382 7.7795 124.6362 58.0407 41.7889 178.8695 15 Q 3.3265 7.8221 117.4309 58.8102 28.1545 177.6597 16 E 3.8369 8.1323 121.3652 59.6090 29.6823 179.1417 17 T 3.9390 8.1456 115.2423 66.2539 68.4597 176.7782 18 A 4.1810 7.7563 122.7467 54.9761 18.3023 179.5682 19 E 4.1320 8.5687 117.3005 59.4476 29.3188 179.4396 20 A 3.9850 7.5347 119.1508 55.1079 18.6614 179.2004 21 A 4.0626 7.8523 116.4889 52.4025 18.9520 176.8825 22 N 4.8729 7.8950 113.6489 52.0703 36.9147 173.9523 23 E 4.6317 7.8979 111.1505 54.5006 32.6775 173.2733 24 P 4.5034 0.0000 0.0000 61.8255 31.7061 175.1450 *26 Q 4.7848 8.3773 115.6530 56.8510 29.4681 174.0535 27 R 4.5816 7.8082 113.3249 55.5057 32.9921 173.1648 28 Y 5.3161 8.3780 116.8554 56.5611 41.0387 175.4103 29 F 4.7934 9.7419 119.9616 55.8363 41.9951 174.0932 30 E 5.2833 8.9813 121.1677 54.3913 33.4541 175.1728 31 V 4.4844 8.1759 119.9414 61.9686 33.7745 175.2079 32 N 4.2610 9.5791 126.9379 54.8533 36.7053 175.0450 33 G 3.9306 8.3030 104.0176 44.8187 0.0000 173.0628 34 E 4.4574 7.5825 121.3904 53.7816 31.0472 174.9954 35 K 4.4140 8.4928 125.8906 56.9884 32.4605 176.4296 36 I 4.5026 8.8793 125.8590 63.5410 38.8366 175.5872 37 C 5.0317 8.0598 114.2595 57.4662 32.8012 172.8860 38 S 5.4491 8.8279 113.8225 56.6924 66.5132 173.1546 39 V 5.0196 9.0499 121.1411 59.8882 34.5292 174.1182 40 K 4.8193 9.2089 125.0642 54.7055 35.1460 173.7048 41 Y 4.8042 8.3710 128.0466 56.0312 41.0584 173.8146 42 F 4.5003 8.2984 126.3784 55.1222 41.0531 175.8460 43 E 4.6003 8.1981 121.4670 56.0614 29.5216 177.0138 44 K 4.6965 7.8765 116.8816 55.2734 33.3334 177.8893 45 N 4.3071 6.7363 115.9063 54.4954 42.3197 174.9338 46 Q 5.4830 8.3821 109.2836 54.5986 30.2599 174.6170 47 T 5.0565 7.4744 107.0292 60.3662 72.1406 173.6855 48 F 5.4423 10.2439 122.4102 55.8382 42.5018 174.1597 49 E 5.2096 9.8172 123.8617 54.5821 32.0358 174.1423 50 L 5.0544 9.3542 130.4087 54.1429 44.2315 175.0074 51 T 4.9796 8.8665 123.3137 61.8200 71.0442 173.2815 52 V 4.3012 8.6967 127.5040 61.0820 33.2522 175.0709 53 F 4.7883 8.1344 127.2289 57.4681 40.2440 175.4127 54 Q 4.5031 8.6436 121.7723 54.2848 31.8048 174.1802 55 K 4.0396 8.9401 124.8485 58.2686 32.4500 177.0526 56 G 3.9420 8.9670 109.8822 45.8447 0.0000 172.6433 57 E 4.7383 7.8953 119.1694 53.3881 32.5258 175.3887 58 K 4.1774 8.5050 125.4008 55.5902 32.9119 174.9599 59 P 4.7141 0.0000 0.0000 63.0563 32.4769 175.0884 60 N 4.9585 8.5306 119.0930 52.0503 40.7351 174.1267 61 T 5.1578 7.9830 112.0348 60.1592 71.7895 173.0286 62 Y 4.7608 9.1416 121.1277 55.7322 41.8371 172.9986 63 P 5.1596 0.0000 0.0000 62.6731 32.8808 175.6146 64 F 4.9829 9.6243 120.1503 56.2101 43.4122 174.7863 65 D 5.0366 9.2189 120.6841 52.9593 40.1824 175.2859 66 N 5.0322 8.0767 118.4063 51.6470 41.4035 173.4029 67 I 3.1409 8.6814 126.1217 64.2689 38.4735 177.4593 68 D 4.2111 8.7056 118.5653 54.7042 40.0896 178.4154 *70 V 2.7646 7.8623 121.4123 61.3905 33.3284 177.7194 71 S 3.8111 7.6438 116.5980 61.2790 62.4300 176.7320 72 I 3.6266 7.4208 122.0973 64.2553 36.8695 178.0464 73 E 3.8244 7.8307 119.5751 59.2824 29.3863 178.7167 74 I 3.4682 7.5777 119.8628 64.1690 37.0132 177.9064 75 F 3.9699 8.2573 121.6119 61.6516 39.3488 177.0443 76 E 3.8006 8.5862 118.1675 59.2365 28.9709 179.2904 77 L 3.9145 7.5481 119.7589 58.0791 42.4912 178.7389 78 L 4.1189 8.0266 119.0674 57.3430 41.2914 179.4681 79 Q 3.7749 7.6199 118.2485 58.5406 28.7477 178.1600 80 L 4.0000 7.4674 118.1472 56.4164 40.5469 176.8802 81 E 4.1521 7.8940 124.5453 57.0032 29.9735 173.9510 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 S 8.33 4.46 0.00 3.99 3.93 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 0.00 0.00 0.00 0.00 3 Q 8.71 3.97 0.00 2.33 2.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.20 7.17 0.00 0.00 0.00 0.00 0.00 2.65 2.53 0.00 4 L 8.05 3.99 0.00 1.36 1.41 0.57 0.54 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 *6 G 8.15 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 0.00 0.00 0.00 7 I 7.67 4.04 2.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.43 0.67 0.00 0.00 8 I 7.77 3.69 1.84 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 1.42 0.99 0.86 0.00 0.00 9 T 7.78 4.13 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 10 R 7.82 3.98 0.00 2.13 2.04 0.00 3.35 0.00 0.00 3.06 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.86 0.00 11 L 7.95 4.28 0.00 1.81 1.66 0.56 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 12 Q 8.12 4.03 0.00 2.28 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.61 0.00 13 S 8.29 4.35 0.00 4.05 4.12 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 0.00 0.00 0.00 0.00 14 L 7.78 3.94 0.00 2.08 1.91 1.05 0.51 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 15 Q 7.82 3.33 0.00 1.30 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.53 0.00 0.00 0.00 0.00 0.00 2.48 2.35 0.00 16 E 8.13 3.84 0.00 2.10 2.18 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 2.29 2.35 0.00 17 T 8.15 3.94 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 1.20 0.00 0.00 18 A 7.76 4.18 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.57 4.13 0.00 2.00 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 2.62 2.51 0.00 20 A 7.53 3.99 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.85 4.06 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 22 N 7.89 4.87 0.00 2.80 2.88 0.00 0.00 6.77 7.54 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 23 E 7.90 4.63 0.00 2.00 1.85 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 2.18 2.21 0.00 24 P 0.00 4.50 0.00 1.81 1.33 0.00 3.69 0.00 0.00 2.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.92 0.00 *26 Q 8.38 4.78 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.77 0.00 0.00 0.00 0.00 0.00 2.15 2.21 0.00 27 R 7.81 4.58 0.00 1.74 1.95 0.00 2.91 0.00 0.00 3.35 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.34 0.00 28 Y 8.38 5.32 0.00 2.88 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 29 F 9.74 4.79 0.00 3.05 3.02 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 30 E 8.98 5.28 0.00 2.08 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 2.26 2.28 0.00 31 V 8.18 4.48 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 0.96 0.00 0.00 0.95 0.00 0.00 32 N 9.58 4.26 0.00 2.87 2.86 0.00 0.00 7.26 7.98 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 33 G 8.30 3.93 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 E 7.58 4.46 0.00 1.94 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 2.23 2.23 0.00 35 K 8.49 4.41 0.00 1.53 1.77 0.00 1.27 0.00 0.00 0.79 0.00 0.00 2.23 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.99 1.16 7.81 36 I 8.88 4.50 2.13 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.66 0.98 0.00 0.00 37 C 8.06 5.03 0.00 3.12 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 S 8.83 5.45 0.00 3.61 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 39 V 9.05 5.02 2.23 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 1.13 0.00 0.00 1.27 0.00 0.00 40 K 9.21 4.82 0.00 1.82 1.75 0.00 1.55 0.00 0.00 1.57 0.00 0.00 2.27 0.00 0.00 2.76 0.00 0.00 0.00 0.00 0.39 1.04 7.81 41 Y 8.37 4.80 0.00 2.82 2.65 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 42 F 8.30 4.50 0.00 2.80 2.80 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 43 E 8.20 4.60 0.00 2.30 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 0.00 2.31 2.28 0.00 44 K 7.88 4.70 0.00 1.77 1.83 0.00 1.67 0.00 0.00 1.92 0.00 0.00 3.06 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.48 1.42 7.81 45 N 6.74 4.31 0.00 2.86 2.59 0.00 0.00 6.83 6.70 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 46 Q 8.38 5.48 0.00 2.16 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.59 0.00 0.00 0.00 0.00 0.00 2.31 2.30 0.00 47 T 7.47 5.06 4.48 0.00 0.00 0.00 0.00 0.00 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 48 F 10.24 5.44 0.00 3.07 3.17 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 0.00 0.00 0.00 49 E 9.82 5.21 0.00 2.22 2.18 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 2.32 2.29 0.00 50 L 9.35 5.05 0.00 1.92 1.88 0.91 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 51 T 8.87 4.98 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 0.94 0.00 0.00 52 V 8.70 4.30 2.22 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 1.00 0.00 0.00 1.05 0.00 0.00 53 F 8.13 4.79 0.00 3.05 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 54 Q 8.64 4.50 0.00 2.10 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 7.02 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 55 K 8.94 4.04 0.00 1.81 1.78 0.00 1.95 0.00 0.00 1.72 0.00 0.00 2.79 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.49 7.81 56 G 8.97 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 57 E 7.90 4.74 0.00 2.08 1.85 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 2.49 2.27 0.00 58 K 8.50 4.18 0.00 1.79 1.72 0.00 1.85 0.00 0.00 1.76 0.00 0.00 2.99 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.44 1.46 7.81 59 P 0.00 4.71 0.00 2.07 2.25 0.00 3.89 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.24 0.00 60 N 8.53 4.96 0.00 2.78 2.45 0.00 0.00 6.74 6.94 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 61 T 7.98 5.16 4.21 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 1.17 0.00 0.00 62 Y 9.14 4.76 0.00 3.19 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 63 P 0.00 5.16 0.00 2.02 1.98 0.00 3.65 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.90 0.00 64 F 9.62 4.98 0.00 3.13 3.01 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 0.00 0.00 0.00 65 D 9.22 5.04 0.00 2.86 2.82 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 66 N 8.08 5.03 0.00 2.74 2.80 0.00 0.00 7.00 7.94 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 67 I 8.68 3.14 1.87 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 1.36 0.88 0.00 0.00 68 D 8.71 4.21 0.00 2.84 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.86 2.76 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 0.08 0.00 0.00 0.48 0.00 0.00 71 S 7.64 3.81 0.00 3.92 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 72 I 7.42 3.63 1.79 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.74 0.89 0.00 0.00 73 E 7.83 3.82 0.00 1.85 1.69 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 2.28 2.31 0.00 74 I 7.58 3.47 1.63 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.12 0.26 0.00 0.00 75 F 8.26 3.97 0.00 3.12 3.20 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 0.00 76 E 8.59 3.80 0.00 2.02 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 2.50 2.71 0.00 77 L 7.55 3.91 0.00 1.87 1.73 0.86 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 78 L 8.03 4.12 0.00 1.65 1.62 0.96 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 79 Q 7.62 3.77 0.00 1.92 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.94 0.00 0.00 0.00 0.00 0.00 1.41 1.81 0.00 80 L 7.47 4.00 0.00 1.79 1.75 0.94 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 81 E 7.89 4.15 0.00 2.15 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 2.19 2.36 0.00 * Residues marked with a * may have inaccurate shift predictions.