NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 D 4.5039 8.3649 120.1816 53.4183 43.1717 175.3558 3 R 4.3531 7.4486 116.0842 52.6575 32.5153 173.3772 4 P 4.0649 0.0000 0.0000 62.7897 32.7941 177.2755 5 D 4.3357 8.4834 121.3381 57.4098 40.7519 179.1005 6 F 4.3726 7.5485 114.2613 59.6034 37.6505 177.7962 7 C 4.6738 7.6053 116.5732 59.4119 40.0148 174.6125 8 E 4.3597 8.1763 118.1179 55.5154 29.9236 176.2542 9 L 4.3721 7.3182 119.6733 53.3793 42.6022 175.2497 10 P 4.3368 0.0000 0.0000 61.8757 31.9908 176.4159 11 A 3.2082 7.6147 123.4347 52.4028 18.3234 177.2284 12 D 4.5286 7.7955 120.0393 52.8267 43.4009 176.2184 13 T 4.2357 8.2251 124.2442 64.1333 68.7984 176.1415 14 G 4.0374 8.3104 110.5695 44.2166 0.0000 171.1899 15 P 4.5359 0.0000 0.0000 63.1047 31.6678 176.6694 16 C 4.6538 7.7265 117.2941 56.8877 41.0495 173.1275 17 R 4.3000 8.1474 117.7802 56.4095 31.0155 175.6672 18 V 4.4233 7.6181 112.0146 59.5371 35.4775 174.7752 19 R 4.4491 8.0594 120.5745 55.1927 32.3765 175.0655 20 F 4.6662 9.0063 126.4414 54.6059 41.1835 172.6797 21 P 4.5864 0.0000 0.0000 62.9679 31.9474 175.9465 22 S 4.9470 8.8747 119.4580 57.3063 68.2555 172.5017 23 F 5.6486 9.8913 118.7728 56.2222 42.7098 174.3112 24 Y 5.6092 9.3260 119.5786 55.4137 41.7145 173.5443 25 Y 4.4954 9.8041 122.9842 57.2342 40.5512 173.6773 26 N 4.8126 8.0754 126.4095 51.2233 39.4050 173.4383 27 P 4.0901 0.0000 0.0000 65.2552 31.8860 178.1422 28 D 4.4580 8.1197 117.3603 57.0833 41.0031 177.1646 29 E 4.1355 8.4212 117.4822 56.1670 29.9347 176.8901 30 K 4.0476 7.7292 116.5805 55.4348 30.3615 174.7853 31 K 4.7434 6.7901 112.5636 55.7629 36.4963 174.1187 32 C 5.0441 9.2738 119.3726 56.6166 41.5209 173.3957 33 L 5.1199 8.6476 122.2465 52.7049 45.7279 175.8675 34 E 4.1914 8.8086 121.1114 56.5243 30.3419 175.9721 35 F 5.0246 9.0921 117.2997 55.9603 42.2659 172.7550 36 I 4.3473 8.2987 119.7934 59.9952 38.9596 174.2523 37 Y 4.6754 8.5571 129.4279 56.6143 40.0751 176.0522 38 G 4.0568 8.3150 113.2971 45.6035 0.0000 174.8546 39 G 3.9880 6.6831 107.9374 45.3744 0.0000 172.5054 40 C 4.9899 6.7533 111.8698 54.1166 45.7027 175.4679 41 E 3.2458 9.4773 119.0780 57.6228 28.0178 174.8188 42 G 3.9487 9.3175 112.8728 46.7880 0.0000 170.3739 43 N 4.7646 8.1644 118.1891 51.7410 40.1221 174.1414 44 A 3.6788 8.1585 119.3293 53.3215 18.8695 177.8525 45 N 4.7513 7.9936 116.9109 51.0736 36.7542 173.8831 46 N 4.8666 6.5276 114.5582 52.9755 41.3117 173.4023 47 F 4.9812 9.4199 125.3464 55.6669 42.7278 176.8880 48 I 4.0831 8.8991 122.8549 63.5595 37.7101 177.1669 49 T 4.7238 7.7022 109.5872 59.0800 72.5302 174.6792 50 K 3.1441 7.5385 123.7651 59.3318 32.0325 178.9076 51 E 3.7996 7.7963 117.3807 59.4000 29.4326 178.6651 52 E 3.7937 7.8906 119.9808 58.9133 29.6471 177.7888 53 C 2.4500 7.6131 118.3004 59.2637 40.9461 175.5370 54 E 3.7541 8.1677 120.3271 59.2967 28.7776 179.2557 55 S 3.9917 7.8817 112.4881 61.6369 62.5128 176.0608 56 T 4.0815 7.6546 117.2366 65.9247 68.4798 174.9808 57 C 4.3664 7.8959 115.6111 56.8854 42.3139 174.4360 58 A 4.0419 7.2784 121.6384 51.0211 18.8396 177.1790 59 A 4.1030 8.3985 122.0772 52.5073 18.4333 177.8030 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 D 8.36 4.50 0.00 2.60 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 3 R 7.45 4.35 0.00 1.75 1.62 0.00 3.16 0.00 0.00 3.16 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.60 0.00 4 P 0.00 4.06 0.00 0.63 0.82 0.00 3.44 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.88 0.00 5 D 8.48 4.34 0.00 2.65 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 6 F 7.55 4.37 0.00 3.22 3.35 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.61 4.67 0.00 2.95 3.20 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.18 4.36 0.00 2.12 2.04 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 2.33 2.51 0.00 9 L 7.32 4.37 0.00 1.84 1.62 1.01 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 10 P 0.00 4.34 0.00 1.95 1.90 0.00 3.68 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.07 0.00 11 A 7.61 3.21 -0.43 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 0.00 0.00 0.00 0.00 0.00 0.00 12 D 7.80 4.53 0.00 2.56 2.50 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 13 T 8.23 4.24 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 14 G 8.31 4.04 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 0.00 0.00 0.00 15 P 0.00 4.54 0.00 2.17 2.16 0.00 3.90 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.97 0.00 16 C 7.73 4.65 0.00 2.98 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 17 R 8.15 4.30 0.00 1.71 1.84 0.00 3.15 0.00 0.00 3.20 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.57 0.00 18 V 7.62 4.42 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 0.81 0.00 0.00 1.09 0.00 0.00 19 R 8.06 4.45 0.00 1.66 1.62 0.00 3.09 0.00 0.00 3.16 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.55 0.00 20 F 9.01 4.67 0.00 3.21 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 P 0.00 4.59 0.00 1.94 1.94 0.00 3.64 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.07 0.00 22 S 8.87 4.95 0.00 2.84 3.79 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 23 F 9.89 5.65 0.00 3.11 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 24 Y 9.33 5.61 0.00 3.10 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 Y 9.80 4.50 0.00 3.13 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 26 N 8.08 4.81 0.00 2.33 2.45 0.00 0.00 6.82 8.47 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 27 P 0.00 4.09 0.00 2.10 2.33 0.00 3.72 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.45 0.00 28 D 8.12 4.46 0.00 2.81 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 29 E 8.42 4.14 0.00 1.85 1.89 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 2.35 2.35 0.00 30 K 7.73 4.05 0.00 1.91 1.93 0.00 1.68 0.00 0.00 1.62 0.00 0.00 3.08 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.40 7.81 31 K 6.79 4.74 0.00 1.82 1.82 0.00 1.27 0.00 0.00 1.63 0.00 0.00 2.89 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.26 1.32 7.81 32 C 9.27 5.04 0.00 2.99 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 33 L 8.65 5.12 0.00 1.03 1.51 0.87 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 34 E 8.81 4.19 0.00 1.78 1.74 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 1.47 2.11 0.00 35 F 9.09 5.02 0.00 3.13 3.12 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 0.00 0.00 0.00 36 I 8.30 4.35 1.86 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.43 0.87 0.00 0.00 37 Y 8.56 4.68 0.00 2.66 2.88 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 0.00 0.00 0.00 38 G 8.32 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 0.00 0.00 0.00 39 G 6.68 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 C 6.75 4.99 0.00 3.01 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 41 E 9.48 3.25 0.00 2.16 1.85 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 2.23 2.24 0.00 42 G 9.32 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 43 N 8.16 4.76 0.00 2.73 2.76 0.00 0.00 5.84 7.26 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 44 A 8.16 3.68 0.45 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 0.00 0.00 45 N 7.99 4.75 0.00 3.13 2.93 0.00 0.00 6.88 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 N 6.53 4.87 0.00 2.66 2.31 0.00 0.00 7.08 7.02 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 47 F 9.42 4.98 0.00 3.14 2.97 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 48 I 8.90 4.08 1.98 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.52 1.02 0.00 0.00 49 T 7.70 4.72 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 1.25 0.00 0.00 50 K 7.54 3.14 0.00 0.79 1.26 0.00 1.57 0.00 0.00 1.71 0.00 0.00 3.08 0.00 0.00 3.34 0.00 0.00 0.00 0.00 1.23 1.14 7.81 51 E 7.80 3.80 0.00 2.15 2.09 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 2.28 2.30 0.00 52 E 7.89 3.79 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.37 0.00 53 C 7.61 2.45 0.00 2.68 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 54 E 8.17 3.75 0.00 2.02 1.90 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 2.40 2.36 0.00 55 S 7.88 3.99 0.00 3.86 3.96 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 0.00 0.00 0.00 56 T 7.65 4.08 4.13 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 1.48 0.00 0.00 57 C 7.90 4.37 0.00 2.66 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 0.00 0.00 0.00 58 A 7.28 4.04 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.40 4.10 1.24 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 0.00 0.00 0.00