NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.3577 8.3193 116.7834 57.8631 64.3953 173.7973 2 P 4.1414 0.0000 0.0000 63.3534 31.5894 175.0068 3 Y 4.7686 6.4941 114.8322 55.1681 41.3689 174.9040 4 S 4.5833 8.5861 117.7779 56.9034 65.4239 174.6848 5 S 4.6473 8.5712 124.9501 56.4542 61.5798 172.6615 6 D 4.7725 7.4868 123.9853 53.3128 45.2310 175.6997 7 T 4.0062 8.4152 112.9240 62.1457 69.4084 173.6593 8 T 4.5166 8.2005 121.1806 61.5282 70.2850 174.1642 9 P 4.5681 0.0000 0.0000 62.1274 29.7362 174.5256 10 C 4.4428 8.0268 121.0125 56.6002 41.4112 173.8993 11 C 4.6699 8.1158 122.0821 55.0199 41.9804 173.6807 12 F 4.2695 8.3272 120.0495 57.6818 41.1748 175.4458 13 A 4.2799 7.6784 122.0542 51.0429 20.0901 175.4618 14 Y 5.2651 7.8202 115.4265 56.5536 41.8523 175.0716 15 I 4.3437 8.2614 123.3845 59.9060 39.3800 175.6344 16 A 4.4071 8.6890 130.1949 54.4992 19.1454 178.3885 17 R 4.0040 7.6659 110.9826 54.8911 30.4121 174.5403 18 P 2.0000 0.0000 0.0000 61.0249 32.2605 174.4832 19 L 4.4594 6.4716 117.8320 52.3975 43.2611 175.4586 20 P 4.3896 0.0000 0.0000 62.0721 31.0095 176.2893 21 R 3.4226 8.4066 125.3250 59.5752 29.4787 177.6396 22 A 3.9859 7.8055 119.2070 55.2521 18.7925 178.2941 23 H 4.7668 8.2734 112.3050 55.3887 29.4695 175.5105 24 I 4.6549 7.2818 123.6397 59.2518 35.3946 175.4045 25 K 3.8454 8.1577 124.7339 58.6946 32.5261 176.2302 26 E 4.9907 8.3716 113.8892 55.9983 33.6492 172.1573 27 Y 4.8116 7.7504 116.9132 56.9408 41.2974 173.9465 28 F 4.2723 7.2428 111.2965 57.0551 41.3872 173.1883 29 Y 4.9573 8.9980 118.4972 57.7317 39.8836 174.7827 30 T 4.7229 8.4358 109.5596 60.9178 72.4773 173.8002 31 S 4.5642 8.6722 116.1014 59.2258 65.5850 173.6509 32 G 3.9275 8.4550 110.1336 45.8226 0.0000 173.3501 33 K 4.4825 7.6158 119.6772 55.9872 33.1703 177.0551 34 C 5.1598 7.7476 115.3390 55.9150 44.4651 174.0414 35 S 4.4232 9.0336 115.0696 61.1669 62.9750 174.6823 36 N 5.0812 7.7028 114.7217 50.8882 42.3792 172.0124 37 P 5.1613 0.0000 0.0000 62.1161 32.3111 175.2345 38 A 4.8435 8.1431 120.5997 50.6727 23.7234 174.6743 39 V 3.9909 8.3401 118.9361 61.8634 34.3000 175.1861 40 V 5.0341 7.5643 122.7169 61.0534 34.4606 174.0094 41 F 4.8009 8.7673 126.6794 56.7161 41.4348 175.1061 42 V 5.0087 8.7418 120.7693 61.8169 34.8986 175.6661 43 T 5.5799 8.4261 118.3012 59.8916 70.6952 175.5653 44 R 4.1703 8.4314 119.1789 58.7484 30.2150 177.0883 45 K 4.3842 7.9373 117.7805 57.5569 32.3886 176.3901 46 N 4.1744 7.5325 112.1818 54.3231 38.3115 173.3478 47 R 4.4669 7.6883 115.5787 54.9816 31.2790 175.6879 48 Q 5.1755 8.7382 123.2250 54.6389 30.9440 175.3440 49 V 4.6301 8.5593 121.1898 61.5691 35.8040 173.1250 50 C 5.4434 8.8837 122.7341 55.8899 40.8361 172.5093 51 A 5.1016 8.8097 124.1745 50.3398 22.6663 174.7924 52 N 4.3554 8.3799 119.9068 51.7343 39.9877 173.7248 53 P 4.4765 0.0000 0.0000 63.6723 31.6599 176.0932 54 E 4.3859 7.2785 116.6090 56.4528 29.5506 175.9862 55 K 4.3903 7.3342 119.9832 54.8456 34.4695 175.5233 56 K 4.2763 8.2328 116.9039 57.8891 34.1362 177.7664 57 W 4.6852 7.3067 117.5915 57.3828 28.7952 177.9268 58 V 2.3883 5.7398 118.6071 65.7107 30.7525 177.6822 59 R 3.8745 7.4877 117.7452 59.2310 29.8688 178.4460 60 E 4.0802 7.8001 118.2076 59.3999 29.4059 178.8293 61 Y 4.5671 8.0215 118.1749 60.6423 38.1498 177.9541 62 I 3.3782 7.8018 120.2388 64.5103 37.0187 177.9105 63 N 4.4313 8.1110 116.8816 56.3538 39.1255 175.7887 64 S 4.4198 8.1672 111.5519 59.3023 63.8090 175.6873 65 L 4.2379 7.9930 123.3639 57.7101 42.4467 177.5552 66 E 4.4437 7.8385 119.8119 55.4207 28.0151 176.6525 67 M 4.4559 7.6420 120.6296 54.0861 34.6095 176.9697 68 S 4.3135 8.8352 114.0609 59.8195 62.7591 174.1775 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 6.49 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 3.77 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 1.50 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 4.81 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 8.44 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 4.56 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 8.45 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 7.56 5.03 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 0.64 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 2.58 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 7.31 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 1.19 0.00 0.00 63 N 8.11 4.43 0.00 2.72 2.99 0.00 0.00 7.38 7.28 0.00 0.00 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 8.17 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 1.04 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 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