NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 M 4.4908 8.1476 120.3268 55.0777 34.4543 177.2501 3 K 3.9291 7.8882 118.3837 58.6008 33.0985 177.2733 4 Q 3.9396 8.8084 121.4934 58.6925 29.3983 179.4063 5 I 3.6497 7.6290 120.6448 64.3400 37.3931 177.6208 6 E 3.9435 7.9689 119.5922 59.5589 29.3743 178.5041 7 D 4.5608 8.3771 119.0202 57.3449 40.8084 178.8180 8 K 3.9810 8.0003 120.1182 59.5498 32.1065 179.1238 9 S 4.1356 8.0935 115.5049 61.6229 62.7376 176.4908 10 E 3.9810 8.0736 120.8497 59.2722 29.1906 179.0626 11 E 3.9167 8.0348 119.0036 59.2965 29.8427 178.7500 12 I 3.6894 7.8602 119.8905 64.5042 37.2160 178.0112 13 L 3.9157 8.1880 121.2070 58.2850 41.8535 178.9714 14 S 4.3265 8.1945 113.0087 61.4428 62.3694 176.2881 15 K 4.0704 8.2837 121.1928 59.3626 31.6832 179.1415 16 L 3.9429 7.8613 119.0883 58.1578 41.5340 179.1187 17 Y 4.1371 7.8863 116.4756 61.4172 37.8424 178.3748 18 H 4.2009 8.4405 119.0449 59.3981 29.9257 177.3631 19 I 3.9611 8.2464 123.2900 63.8339 36.7645 178.2897 20 E 3.9623 8.3657 119.6700 59.4339 29.3835 179.0969 21 N 4.3502 8.3711 116.5984 56.3159 38.1146 177.3257 22 E 3.9540 8.1614 119.9733 59.4441 29.5385 179.4554 23 L 3.9964 8.3167 119.1500 57.4015 41.6706 179.1772 24 A 3.9773 8.2870 121.2226 55.3996 18.2830 179.8770 25 R 3.8513 7.8331 115.9302 59.4971 30.1715 179.3335 26 I 3.6857 7.8459 119.4815 64.2854 37.1132 178.4539 27 K 3.8862 8.4215 119.5904 59.5109 31.9585 179.1892 28 K 3.8832 7.8816 118.3253 59.8220 31.8475 179.3379 29 L 4.0566 7.9024 117.3282 57.2771 41.5856 178.6746 30 L 4.4608 7.5383 116.0391 54.2785 41.9704 177.3933 31 G 3.8543 7.9329 107.2818 45.6119 0.0000 173.4268 32 E 4.2025 8.0899 125.7340 55.8977 29.6042 175.5510 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 M 8.15 4.49 0.00 2.06 2.18 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.48 0.00 3 K 7.89 3.93 0.00 2.06 2.06 0.00 1.51 0.00 0.00 1.78 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.70 7.81 4 Q 8.81 3.94 0.00 2.14 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.96 0.00 0.00 0.00 0.00 0.00 2.43 2.45 0.00 5 I 7.63 3.65 2.04 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 1.52 0.70 0.91 0.00 0.00 6 E 7.97 3.94 0.00 2.04 2.07 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 2.31 2.37 0.00 7 D 8.38 4.56 0.00 2.87 2.71 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 8 K 8.00 3.98 0.00 2.12 1.91 0.00 1.53 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 1.53 7.81 9 S 8.09 4.14 0.00 4.10 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 10 E 8.07 3.98 0.00 2.20 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 2.35 2.56 0.00 11 E 8.03 3.92 0.00 2.10 2.12 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 2.32 2.36 0.00 12 I 7.86 3.69 2.04 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 1.41 1.08 nan 0.00 0.00 13 L 8.19 3.92 0.00 1.90 1.93 0.75 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 14 S 8.19 4.33 0.00 4.02 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 15 K 8.28 4.07 0.00 1.96 1.88 0.00 1.77 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.73 1.65 7.81 16 L 7.86 3.94 0.00 1.72 1.55 0.84 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 17 Y 7.89 4.14 0.00 3.28 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 18 H 8.44 4.20 0.00 3.27 3.53 0.00 5.59 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 I 8.25 3.96 1.98 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 1.54 1.34 0.89 0.00 0.00 20 E 8.37 3.96 0.00 2.25 2.03 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 2.31 2.30 0.00 21 N 8.37 4.35 0.00 2.84 2.87 0.00 0.00 7.04 7.25 0.00 0.00 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 E 8.16 3.95 0.00 2.15 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 2.26 2.29 0.00 23 L 8.32 4.00 0.00 1.82 1.71 0.90 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 24 A 8.29 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 25 R 7.83 3.85 0.00 2.07 1.99 0.00 3.14 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.83 0.00 26 I 7.85 3.69 1.87 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.28 0.91 0.00 0.00 27 K 8.42 3.89 0.00 2.01 1.87 0.00 1.68 0.00 0.00 1.76 0.00 0.00 2.95 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.77 1.56 7.81 28 K 7.88 3.88 0.00 1.96 1.87 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.61 7.81 29 L 7.90 4.06 0.00 1.75 1.74 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 30 L 7.54 4.46 0.00 1.73 1.70 0.92 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 31 G 7.93 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 32 E 8.09 4.20 0.00 1.93 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 2.23 2.22 0.00