NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.3579 8.3193 116.7834 57.8648 64.3967 173.7971 2 P 4.1425 0.0000 0.0000 63.3558 31.5913 175.0066 3 Y 4.7697 6.4967 114.8160 55.1731 41.3664 174.9048 4 S 4.5828 8.5856 117.7641 56.9107 65.4220 174.6849 5 S 4.6475 8.5706 124.9451 56.4536 61.5798 172.6574 6 D 4.7722 7.4885 124.0084 53.3137 45.2296 175.6973 7 T 4.0056 8.4159 112.9342 62.1461 69.4072 173.6589 8 T 4.5159 8.2013 121.1929 61.5298 70.2830 174.1635 9 P 4.5684 0.0000 0.0000 62.1266 29.7381 174.5293 10 C 4.4417 8.0259 121.0130 56.6038 41.4122 173.8994 11 C 4.6709 8.1158 122.0784 55.0197 41.9830 173.6794 12 F 4.2711 8.3291 120.0534 57.6865 41.1744 175.4473 13 A 4.2796 7.6790 122.0549 51.0463 20.0860 175.4629 14 Y 5.2651 7.8195 115.4248 56.5552 41.8534 175.0729 15 I 4.3413 8.2633 123.3794 59.9148 39.3747 175.6347 16 A 4.4072 8.6892 130.1979 54.5014 19.1459 178.3903 17 R 4.0029 7.6655 110.9737 54.8958 30.4100 174.5390 18 P 2.0000 0.0000 0.0000 61.0193 32.2664 174.4801 19 L 4.4592 6.4727 117.8292 52.3996 43.2594 175.4589 20 P 4.3901 0.0000 0.0000 62.0673 31.0069 176.2845 21 R 3.4220 8.4067 125.3288 59.5817 29.4782 177.6338 22 A 3.9859 7.8060 119.1994 55.2543 18.7914 178.2957 23 H 4.7664 8.2748 112.3009 55.3898 29.4685 175.5094 24 I 4.6530 7.2822 123.6298 59.2565 35.4000 175.4061 25 K 3.8477 8.1636 124.7574 58.6918 32.5216 176.2276 26 E 4.9909 8.3667 113.8916 55.9977 33.6454 172.1658 27 Y 4.8204 7.7524 116.9185 56.9513 41.2951 173.9497 28 F 4.2732 7.2421 111.3111 57.0622 41.3881 173.1879 29 Y 4.9587 8.9974 118.5018 57.7294 39.8894 174.7806 30 T 4.7223 8.4312 109.5497 60.9225 72.4754 173.8016 31 S 4.5696 8.6715 116.1028 59.2256 65.5878 173.6525 32 G 3.9273 8.4555 110.1343 45.8186 0.0000 173.3492 33 K 4.4830 7.6154 119.6790 55.9838 33.1719 177.0543 34 C 5.1582 7.7466 115.3420 55.9192 44.4647 174.0400 35 S 4.4238 9.0344 115.0692 61.1708 62.9744 174.6828 36 N 5.0814 7.7029 114.7197 50.8862 42.3797 172.0138 37 P 5.1619 0.0000 0.0000 62.1185 32.3090 175.2346 38 A 4.8444 8.1435 120.6195 50.6711 23.7235 174.6696 39 V 3.9923 8.3399 118.9254 61.8603 34.3032 175.1842 40 V 5.0377 7.5668 122.7201 61.0491 34.4635 174.0115 41 F 4.8011 8.7676 126.6734 56.7113 41.4423 175.1059 42 V 5.0070 8.7440 120.7714 61.8153 34.9011 175.6680 43 T 5.5823 8.4266 118.2983 59.8928 70.6890 175.5690 44 R 4.1699 8.4312 119.1831 58.7489 30.2141 177.0908 45 K 4.3842 7.9378 117.7781 57.5585 32.3882 176.3894 46 N 4.1748 7.5323 112.1858 54.3227 38.3126 173.3498 47 R 4.4664 7.6885 115.5817 54.9844 31.2781 175.6890 48 Q 5.1760 8.7383 123.2232 54.6366 30.9486 175.3441 49 V 4.6299 8.5568 121.1880 61.5685 35.8042 173.1273 50 C 5.4407 8.8843 122.7511 55.9007 40.8253 172.5075 51 A 5.1048 8.8108 124.1766 50.3395 22.6541 174.7895 52 N 4.3563 8.3781 119.8928 51.7303 39.9907 173.7255 53 P 4.4781 0.0000 0.0000 63.6711 31.6572 176.0955 54 E 4.3863 7.2793 116.5990 56.4504 29.5505 175.9830 55 K 4.3886 7.3345 119.9749 54.8455 34.4658 175.5293 56 K 4.2760 8.2311 116.9083 57.8829 34.1400 177.7681 57 W 4.6859 7.3046 117.5943 57.3831 28.7963 177.9283 58 V 2.3876 5.7379 118.6076 65.7047 30.7535 177.6804 59 R 3.8737 7.4890 117.7485 59.2342 29.8699 178.4450 60 E 4.0799 7.8010 118.2031 59.3994 29.4064 178.8282 61 Y 4.5678 8.0218 118.1746 60.6403 38.1496 177.9543 62 I 3.3778 7.8004 120.2381 64.5096 37.0195 177.9117 63 N 4.4317 8.1101 116.8828 56.3511 39.1182 175.7882 64 S 4.4200 8.1643 111.5546 59.3032 63.8114 175.6908 65 L 4.2370 7.9935 123.3617 57.7113 42.4458 177.5555 66 E 4.4439 7.8383 119.8081 55.4213 28.0161 176.6583 67 M 4.4560 7.6414 120.6336 54.0892 34.6089 176.9697 68 S 4.3135 8.8361 114.0685 59.8221 62.7592 174.1766 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 8.32 4.36 0.00 3.81 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 2 P 0.00 4.14 0.00 1.48 1.94 0.00 3.48 0.00 0.00 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 1.60 0.00 3 Y 6.50 4.77 0.00 3.05 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 4 S 8.59 4.58 0.00 3.78 3.73 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 5 S 8.57 4.65 0.00 4.03 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 6 D 7.49 4.77 0.00 2.62 2.53 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 7 T 8.42 4.01 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 1.23 0.00 0.00 8 T 8.20 4.52 4.27 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 1.21 0.00 0.00 9 P 0.00 4.57 0.00 2.34 2.12 0.00 3.71 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 1.93 1.74 0.00 10 C 8.03 4.44 0.00 3.05 2.79 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.12 4.67 0.00 2.82 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 F 8.33 4.27 0.00 2.90 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 13 A 7.68 4.28 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 14 Y 7.82 5.27 0.00 3.03 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 15 I 8.26 4.34 2.02 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.84 1.30 0.00 0.00 16 A 8.69 4.41 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 17 R 7.67 4.00 0.00 1.73 1.83 0.00 3.18 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.45 0.00 18 P 0.00 2.00 0.00 1.17 0.49 0.00 3.32 0.00 0.00 3.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.40 0.00 19 L 6.47 4.46 0.00 1.60 1.46 0.35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.39 0.00 2.14 2.12 0.00 3.63 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.85 0.00 21 R 8.41 3.42 0.00 0.67 1.60 0.00 2.90 0.00 0.00 3.14 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.78 0.00 22 A 7.81 3.99 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 23 H 8.27 4.77 0.00 3.17 3.34 0.00 5.63 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.28 4.65 1.92 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.66 1.17 0.00 0.00 25 K 8.16 3.85 0.00 1.76 1.90 0.00 1.84 0.00 0.00 1.81 0.00 0.00 3.09 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.49 7.81 26 E 8.37 4.99 0.00 2.11 2.06 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 2.30 2.38 0.00 27 Y 7.75 4.82 0.00 2.16 2.66 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 28 F 7.24 4.27 0.00 3.05 3.03 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 29 Y 9.00 4.96 0.00 2.92 3.03 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 30 T 8.43 4.72 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 1.45 0.00 0.00 31 S 8.67 4.57 0.00 3.85 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 32 G 8.46 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 33 K 7.62 4.48 0.00 1.78 1.87 0.00 1.72 0.00 0.00 1.73 0.00 0.00 2.83 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.46 7.81 34 C 7.75 5.16 0.00 2.90 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 35 S 9.03 4.42 0.00 4.24 4.06 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 36 N 7.70 5.08 0.00 2.76 2.76 0.00 0.00 7.09 8.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 P 0.00 5.16 0.00 2.24 2.10 0.00 3.40 0.00 0.00 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.95 0.00 38 A 8.14 4.84 1.50 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 0.00 0.00 0.00 0.00 0.00 0.00 39 V 8.34 3.99 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 -0.08 0.00 0.00 0.24 0.00 0.00 40 V 7.57 5.04 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 0.65 0.00 0.00 0.97 0.00 0.00 41 F 8.77 4.80 0.00 3.11 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 42 V 8.74 5.01 2.38 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 1.21 0.00 0.00 1.08 0.00 0.00 43 T 8.43 5.58 4.41 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 1.26 0.00 0.00 44 R 8.43 4.17 0.00 1.83 2.05 0.00 3.15 0.00 0.00 3.21 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.65 0.00 45 K 7.94 4.38 0.00 1.77 1.83 0.00 1.84 0.00 0.00 1.59 0.00 0.00 2.86 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.45 1.53 7.81 46 N 7.53 4.17 0.00 2.84 2.84 0.00 0.00 7.07 7.57 0.00 0.00 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 R 7.69 4.47 0.00 1.78 1.89 0.00 3.36 0.00 0.00 3.20 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.78 0.00 48 Q 8.74 5.18 0.00 2.01 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.85 0.00 0.00 0.00 0.00 0.00 2.61 2.57 0.00 49 V 8.56 4.63 2.26 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 1.07 0.00 0.00 1.00 0.00 0.00 50 C 8.88 5.44 0.00 3.06 3.08 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 51 A 8.81 5.10 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.38 4.36 0.00 1.47 2.11 0.00 0.00 6.60 7.43 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 53 P 0.00 4.48 0.00 2.18 2.18 0.00 3.53 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 2.02 0.00 54 E 7.28 4.39 0.00 1.85 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 2.17 2.10 0.00 55 K 7.33 4.39 0.00 1.22 0.98 0.00 1.76 0.00 0.00 1.72 0.00 0.00 3.37 0.00 0.00 3.31 0.00 0.00 0.00 0.00 1.17 1.10 7.81 56 K 8.23 4.28 0.00 1.84 1.89 0.00 1.61 0.00 0.00 1.78 0.00 0.00 3.16 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.41 1.51 7.81 57 W 7.30 4.69 0.00 3.21 3.19 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 0.00 0.00 0.00 58 V 5.74 2.39 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 0.69 0.00 0.00 -0.92 0.00 0.00 59 R 7.49 3.87 0.00 1.80 1.82 0.00 3.21 0.00 0.00 3.30 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.70 0.00 60 E 7.80 4.08 0.00 2.18 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 0.00 2.38 2.40 0.00 61 Y 8.02 4.57 0.00 3.31 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.80 3.38 1.84 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 -0.23 1.20 0.00 0.00 63 N 8.11 4.43 0.00 2.72 2.99 0.00 0.00 7.38 7.31 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 64 S 8.16 4.42 0.00 4.12 4.45 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.99 4.24 0.00 2.14 2.11 1.05 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 66 E 7.84 4.44 0.00 2.14 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 2.38 2.46 0.00 67 M 7.64 4.46 0.00 2.03 2.08 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 2.64 2.55 0.00 68 S 8.84 4.31 0.00 3.98 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