NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4611 8.3193 116.7949 57.6043 64.0527 173.3924 2 P 4.2625 0.0000 0.0000 60.4757 32.1608 175.8820 3 C 4.4042 8.4709 115.4343 58.3371 31.4931 175.2080 4 Q 4.4174 8.5406 123.5455 56.7737 28.2500 177.4296 5 K 4.6355 7.8545 111.2941 56.7402 34.9314 176.3893 6 C 4.8226 7.8708 116.3840 59.3844 30.6471 175.0367 7 T 3.6105 7.9018 113.3992 66.9736 67.5851 173.7860 8 S 4.8907 8.5559 117.3820 58.5880 63.9477 174.6772 9 G 4.1608 7.6014 106.1239 43.7720 0.0000 174.6507 10 C 4.5413 7.9836 120.5056 59.3388 29.9574 172.8676 11 K 4.2935 8.2415 122.1401 56.3025 32.0046 176.7121 12 C 4.3758 7.5677 117.2210 58.9719 28.2939 173.1295 13 A 4.5854 8.5912 127.3893 52.8644 20.6707 176.6948 14 T 4.7924 7.3448 110.5101 60.7583 74.1281 174.8497 15 K 4.1826 8.4665 120.9579 58.5335 31.8505 179.2336 16 E 4.0393 8.0924 118.6345 58.6298 29.7850 177.7727 17 E 4.3783 7.9511 117.5634 58.1584 30.4340 177.7541 18 C 4.1330 8.1705 118.9075 62.4016 31.4933 174.9609 19 S 4.4345 7.9150 111.6293 59.4024 62.0500 174.7127 20 K 4.2281 7.8252 120.9827 58.6582 32.6229 176.5839 21 T 4.3082 7.8217 111.3203 62.2822 68.5617 172.7316 22 C 5.0879 8.0596 117.6637 58.2592 31.3427 172.9628 23 T 4.5435 8.1906 113.4926 63.8224 69.9918 173.4654 24 K 4.3782 7.4392 118.8164 54.7625 35.9018 174.0113 25 P 4.4660 0.0000 0.0000 62.3144 30.1443 176.5723 26 C 4.3179 8.2740 124.3465 60.4121 27.9616 175.2225 27 S 4.6895 8.5887 118.6914 59.2373 62.6047 174.1523 28 C 4.8027 7.8782 114.0587 59.6952 34.5009 175.8385 29 C 4.4361 7.8632 117.5233 58.6587 27.6223 170.4660 30 P 4.5833 0.0000 0.0000 63.3301 32.1059 176.2634 31 K 4.1227 8.1598 118.2517 56.7124 32.4481 175.4526 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 4.46 0.00 3.88 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 2 P 0.00 4.26 0.00 2.26 2.05 0.00 3.77 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.01 0.00 3 C 8.47 4.40 0.00 3.13 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 4 Q 8.54 4.42 0.00 2.03 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.92 7.21 0.00 0.00 0.00 0.00 0.00 2.32 2.37 0.00 5 K 7.85 4.64 0.00 1.70 1.73 0.00 1.71 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.37 1.41 7.81 6 C 7.87 4.82 0.00 2.93 2.94 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 7 T 7.90 3.61 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 1.21 0.00 0.00 8 S 8.56 4.89 0.00 3.82 3.83 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.60 4.16 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 0.00 0.00 0.00 10 C 7.98 4.54 0.00 3.07 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 11 K 8.24 4.29 0.00 1.79 1.82 0.00 1.79 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.43 1.69 7.81 12 C 7.57 4.38 0.00 3.05 2.95 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 13 A 8.59 4.59 1.26 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 0.00 0.00 0.00 14 T 7.34 4.79 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 15 K 8.47 4.18 0.00 1.79 1.85 0.00 1.66 0.00 0.00 1.82 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.53 1.53 7.81 16 E 8.09 4.04 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 2.31 2.45 0.00 17 E 7.95 4.38 0.00 1.96 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 2.32 2.28 0.00 18 C 8.17 4.13 0.00 2.99 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 19 S 7.91 4.43 0.00 4.02 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 20 K 7.83 4.23 0.00 1.78 1.95 0.00 1.72 0.00 0.00 1.63 0.00 0.00 3.06 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.39 1.47 7.81 21 T 7.82 4.31 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 1.27 0.00 0.00 22 C 8.06 5.09 0.00 3.02 2.83 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.19 4.54 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 1.21 0.00 0.00 24 K 7.44 4.38 0.00 1.70 1.69 0.00 1.74 0.00 0.00 1.76 0.00 0.00 2.98 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.35 1.41 7.81 25 P 0.00 4.47 0.00 2.21 2.17 0.00 3.79 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.98 0.00 26 C 8.27 4.32 0.00 3.00 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 27 S 8.59 4.69 0.00 3.97 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 28 C 7.88 4.80 0.00 3.09 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 29 C 7.86 4.44 0.00 2.98 2.91 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 30 P 0.00 4.58 0.00 2.17 2.08 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 1.98 1.95 0.00 31 K 8.16 4.12 0.00 1.67 1.63 0.00 1.81 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.31 1.41 7.81