NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 Y 4.8544 8.1293 121.6801 57.8973 39.1533 174.1730 2 D 4.2583 8.2346 124.7464 51.6839 40.3906 175.0681 3 G 3.9699 7.8856 107.1758 46.3572 0.0000 176.0811 4 T 4.1167 7.9473 109.7875 62.5577 69.3721 174.9643 5 K 4.5304 8.0037 121.1501 54.9058 34.3651 175.7455 6 C 5.0683 8.6081 120.8964 54.7235 41.9206 173.7601 7 K 3.7854 8.8535 124.6562 59.6437 31.9609 176.3207 8 A 4.3484 7.7812 118.8132 50.7471 22.4122 175.0556 9 A 4.0729 8.5996 122.6369 54.1880 18.4151 178.3758 10 G 3.8697 9.1530 110.5643 45.6216 0.0000 173.0129 11 N 4.8547 8.6111 118.4231 52.0735 39.8025 173.1271 12 C 5.1701 8.6728 119.9981 55.8911 41.8306 174.2774 13 W 4.1056 7.7948 131.1971 57.1460 30.7721 175.3557 14 E 3.8661 5.9000 123.6500 53.0906 32.6876 173.7776 15 P 3.7492 0.0000 0.0000 61.9603 32.4745 176.4627 16 K 4.1351 8.1611 119.4340 55.1496 32.8048 174.4890 17 P 4.2770 0.0000 0.0000 65.3896 31.1434 176.5780 18 G 3.9511 9.3541 111.6047 44.9608 0.0000 172.3543 19 F 4.9362 8.0232 117.8535 54.3345 41.6927 173.7266 20 P 4.5433 0.0000 0.0000 62.9051 31.6652 176.1345 21 E 4.3589 8.7158 119.7085 57.8941 29.8607 176.7389 22 K 4.5891 7.8611 118.0012 54.6693 35.2561 176.6239 23 I 3.9034 8.4926 116.8475 61.5665 38.2055 175.7835 24 A 4.2692 7.3675 125.2900 53.7519 18.4910 177.7809 25 G 3.8615 9.9882 111.1753 45.9797 0.0000 173.6435 26 S 4.5898 7.8135 115.2968 55.9018 64.9920 174.8592 27 K 3.6932 8.2907 120.8265 59.1531 31.6092 176.5261 28 Y 4.8621 7.3516 114.5269 57.5735 38.0110 174.8047 29 D 4.5179 8.0324 121.0567 53.3299 41.4858 174.3965 30 P 4.2329 0.0000 0.0000 64.0809 31.7133 176.7894 31 K 3.8458 8.2941 115.3629 57.5888 29.6838 175.8926 32 H 4.3227 7.9677 114.8462 55.8287 29.7508 175.3622 33 D 4.6104 8.6353 123.8592 52.5540 40.9972 174.8647 34 P 4.5069 0.0000 0.0000 65.9238 30.6006 178.0009 35 K 3.8914 8.2622 118.3142 59.4743 32.3807 178.1185 36 E 4.1148 8.5998 119.0612 59.4131 29.3793 179.1303 37 L 4.0457 7.9685 116.7872 57.0908 41.5975 178.0947 38 N 4.7771 7.7204 114.9102 52.9885 39.0206 176.8623 39 K 3.9637 8.0317 121.7269 59.5713 32.1894 178.8474 40 Q 3.9842 8.1382 117.4891 59.0376 28.6278 178.8019 41 A 3.9813 7.9573 120.9877 55.3349 18.3799 179.2536 42 D 4.2589 7.8082 116.9567 57.4861 40.8910 178.6241 43 S 4.0776 8.1102 113.6494 61.7554 62.1855 176.5990 44 I 3.7389 7.7446 122.2902 64.2095 37.0068 178.4549 45 K 4.1221 8.2725 118.9999 59.1927 32.4246 179.2820 46 Q 3.9698 8.3714 120.4728 59.2658 28.5582 178.2675 47 M 4.0396 7.9978 119.6909 58.5469 31.9363 178.7275 48 E 3.9641 8.5888 119.0974 59.1427 29.6837 179.0451 49 E 3.8917 8.1521 119.3929 59.3271 29.6761 179.1143 50 R 3.8508 8.1147 118.1190 59.4215 30.1658 178.7390 51 N 4.3051 8.3861 116.5058 56.1115 38.4495 177.1039 52 K 3.8493 8.2364 121.0992 59.6243 32.2117 178.8457 53 K 3.9146 7.8317 117.8848 59.5055 31.9909 179.4645 54 R 3.6513 8.0859 118.4424 59.1786 29.9241 179.3272 55 V 3.8130 8.2583 118.2123 66.0168 31.5461 177.4543 56 E 3.9127 8.3415 119.1644 59.4597 29.4633 178.1140 57 N 4.2325 8.2613 116.9736 56.7623 38.9446 176.4250 58 F 4.7287 8.1594 123.1422 60.7773 39.3022 177.0885 59 K 3.6284 8.0519 116.9085 59.8474 31.9837 178.4834 60 K 3.8083 8.0230 118.3309 60.2311 32.0778 178.1738 61 T 4.1683 8.6934 111.7834 62.2992 69.4221 176.1542 62 G 3.8456 8.5531 109.2954 45.1020 0.0000 172.9714 63 K 4.6928 7.9575 121.4035 54.3410 33.9731 174.5123 64 F 4.2387 8.7952 128.5562 57.0010 40.2020 174.0627 65 E 4.5397 7.5478 127.7588 54.4538 31.6890 174.6219 66 Y 4.0809 8.7788 127.6480 60.1129 39.5929 174.5171 67 D 4.3263 8.2179 120.2104 53.7429 40.8777 176.5091 68 V 3.4640 8.2252 127.8788 65.6790 31.8451 177.9140 69 A 3.9848 7.9614 122.1671 54.9938 18.1749 178.3687 70 K 4.2414 7.7532 112.3460 57.1842 32.5760 177.2407 71 I 4.1111 7.3728 120.7083 60.6502 38.0006 176.1371 72 S 4.3524 8.4614 118.8843 58.7238 63.0895 174.0904 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 Y 8.13 4.85 0.00 2.65 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 D 8.23 4.26 0.00 2.74 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 3 G 7.89 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 4 T 7.95 4.12 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 1.23 0.00 0.00 5 K 8.00 4.53 0.00 1.86 1.83 0.00 1.53 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.32 1.60 7.81 6 C 8.61 5.07 0.00 2.99 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 7 K 8.85 3.79 0.00 1.79 1.93 0.00 1.84 0.00 0.00 1.75 0.00 0.00 3.06 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.48 1.49 7.81 8 A 7.78 4.35 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00 9 A 8.60 4.07 1.27 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 0.00 0.00 0.00 10 G 9.15 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 N 8.61 4.85 0.00 2.69 2.83 0.00 0.00 6.95 7.39 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 12 C 8.67 5.17 0.00 3.09 3.13 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 0.00 0.00 0.00 13 W 7.79 4.11 0.00 3.39 3.09 0.00 0.00 0.00 0.00 0.00 0.00 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 E 5.90 3.87 0.00 1.32 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 2.02 2.23 0.00 15 P 0.00 3.75 0.00 2.33 2.07 0.00 3.26 0.00 0.00 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.86 0.00 16 K 8.16 4.14 0.00 1.70 1.80 0.00 1.45 0.00 0.00 1.76 0.00 0.00 2.85 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.58 1.36 7.81 17 P 0.00 4.28 0.00 2.11 2.11 0.00 3.72 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.16 0.00 18 G 9.35 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 19 F 8.02 4.94 0.00 3.15 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 20 P 0.00 4.54 0.00 2.52 2.16 0.00 4.20 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.19 0.00 21 E 8.72 4.36 0.00 2.02 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 0.00 2.46 2.47 0.00 22 K 7.86 4.59 0.00 1.84 1.68 0.00 1.74 0.00 0.00 1.89 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.47 7.81 23 I 8.49 3.90 2.15 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 1.35 0.65 1.07 0.00 0.00 24 A 7.37 4.27 1.27 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 0.00 0.00 0.00 25 G 9.99 3.86 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 0.00 0.00 0.00 26 S 7.81 4.59 0.00 3.99 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 27 K 8.29 3.69 0.00 1.41 1.16 0.00 0.61 0.00 0.00 1.45 0.00 0.00 2.80 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.01 1.23 7.81 28 Y 7.35 4.86 0.00 3.15 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 29 D 8.03 4.52 0.00 2.96 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 30 P 0.00 4.23 0.00 1.67 1.77 0.00 3.83 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 2.07 0.00 31 K 8.29 3.85 0.00 1.89 1.89 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.61 1.62 7.81 32 H 7.97 4.32 0.00 3.13 3.21 0.00 5.71 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 D 8.64 4.61 0.00 2.76 2.57 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 0.00 0.00 0.00 0.00 34 P 0.00 4.51 0.00 2.30 2.32 0.00 3.77 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.05 0.00 35 K 8.26 3.89 0.00 2.05 1.97 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.42 1.54 7.81 36 E 8.60 4.11 0.00 2.14 1.95 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 2.51 2.49 0.00 37 L 7.97 4.05 0.00 1.60 1.73 0.93 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 38 N 7.72 4.78 0.00 2.68 2.82 0.00 0.00 6.83 7.22 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 39 K 8.03 3.96 0.00 1.89 1.85 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.46 1.75 7.81 40 Q 8.14 3.98 0.00 2.08 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.90 0.00 0.00 0.00 0.00 0.00 2.45 2.43 0.00 41 A 7.96 3.98 1.31 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 0.00 0.00 42 D 7.81 4.26 0.00 2.82 2.72 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 0.00 0.00 0.00 0.00 43 S 8.11 4.08 0.00 3.99 4.09 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.74 3.74 2.01 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 1.58 0.72 0.91 0.00 0.00 45 K 8.27 4.12 0.00 1.98 2.06 0.00 1.31 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.41 1.47 7.81 46 Q 8.37 3.97 0.00 2.25 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.84 0.00 0.00 0.00 0.00 0.00 2.37 2.51 0.00 47 M 8.00 4.04 0.00 2.09 2.23 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.78 2.59 0.00 48 E 8.59 3.96 0.00 2.12 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 2.34 2.60 0.00 49 E 8.15 3.89 0.00 2.29 1.93 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 2.30 2.49 0.00 50 R 8.11 3.85 0.00 1.95 1.84 0.00 3.09 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.84 0.00 51 N 8.39 4.31 0.00 2.74 2.93 0.00 0.00 6.70 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 52 K 8.24 3.85 0.00 2.05 2.01 0.00 1.54 0.00 0.00 1.65 0.00 0.00 3.05 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.55 7.81 53 K 7.83 3.91 0.00 2.02 1.78 0.00 1.68 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.43 1.61 7.81 54 R 8.09 3.65 0.00 1.97 1.62 0.00 3.17 0.00 0.00 3.04 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.74 0.00 55 V 8.26 3.81 2.17 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 1.20 0.00 0.00 1.13 0.00 0.00 56 E 8.34 3.91 0.00 2.31 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 2.31 2.34 0.00 57 N 8.26 4.23 0.00 2.87 2.95 0.00 0.00 6.92 7.22 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 58 F 8.16 4.73 0.00 3.27 3.39 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 0.00 0.00 0.00 0.00 59 K 8.05 3.63 0.00 1.95 1.81 0.00 1.79 0.00 0.00 1.62 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.62 7.81 60 K 8.02 3.81 0.00 1.93 1.84 0.00 1.79 0.00 0.00 1.75 0.00 0.00 3.07 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.46 7.81 61 T 8.69 4.17 4.28 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 0.00 0.00 0.00 1.31 0.00 0.00 62 G 8.55 3.85 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 0.00 0.00 0.00 0.00 0.00 0.00 63 K 7.96 4.69 0.00 1.90 1.74 0.00 1.68 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.43 7.81 64 F 8.80 4.24 0.00 2.12 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 65 E 7.55 4.54 0.00 1.81 1.59 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 2.11 2.33 0.00 66 Y 8.78 4.08 0.00 3.11 3.04 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 67 D 8.22 4.33 0.00 2.78 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 68 V 8.23 3.46 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 0.84 0.00 0.00 0.80 0.00 0.00 69 A 7.96 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 70 K 7.75 4.24 0.00 1.88 1.85 0.00 1.70 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.45 1.40 7.81 71 I 7.37 4.11 1.94 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.59 0.85 0.00 0.00 72 S 8.46 4.35 0.00 3.81 3.71 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 0.00 0.00 0.00 0.00