NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 19 M 4.3245 8.3044 120.3297 56.1544 33.3670 173.8203 20 K 4.0420 8.8400 125.4927 55.7536 33.1353 174.4771 21 L 4.0370 8.7800 129.1034 57.6317 43.8336 176.2960 22 A 4.7470 7.7940 123.2694 51.1875 17.2053 176.8280 23 S 4.7182 7.6389 113.5174 56.5612 65.2275 176.4663 24 F 4.3590 8.3821 124.2417 62.0409 38.9009 176.6470 25 L 3.8767 8.2804 120.0040 58.6091 41.4646 179.9552 26 K 3.8609 8.2309 122.7291 60.3102 31.4721 180.3068 27 D 4.5606 8.0086 119.4514 57.2389 40.6977 178.7345 28 F 4.1586 8.1662 121.1506 61.1207 39.2728 176.3269 29 D 4.1277 8.7718 118.2303 57.5815 40.9126 178.5806 30 R 3.7920 7.6676 118.4893 59.0894 29.9836 177.8991 31 E 3.7821 7.9886 119.1864 59.2715 29.6488 178.7415 32 V 3.2835 7.3330 118.2601 65.9813 31.3697 177.1378 33 E 3.7957 8.4759 119.1557 59.6263 29.4731 178.8165 34 I 3.6283 8.0335 119.6037 64.7339 37.2477 178.6871 35 R 3.9263 8.2250 118.9735 59.1414 29.7692 179.0423 36 I 3.6003 8.1520 120.0451 64.4362 37.1922 177.9386 37 K 3.7557 7.7321 119.9962 59.8282 31.7855 178.2468 38 Q 3.8779 7.9275 118.8397 59.2759 29.0427 178.0305 39 I 3.6709 7.6589 120.7133 64.8032 37.2449 178.3083 40 E 4.1357 8.5247 119.5618 59.1844 29.0909 179.7534 41 S 4.1145 8.0632 114.5168 61.4811 63.2347 176.1567 42 D 4.3319 8.2693 123.0631 57.1705 40.4905 178.9990 43 R 3.9578 8.4751 119.3266 59.1530 30.0137 178.7031 44 Q 3.9962 8.1225 118.1351 59.0624 28.8723 178.0914 45 N 4.3455 8.9044 118.1574 56.0878 38.5523 177.2408 46 L 3.9313 7.8792 121.6372 58.3115 42.3817 179.0583 47 L 4.0887 7.7933 121.4074 58.3556 41.4122 180.3863 48 K 4.0515 8.2318 123.6905 59.8061 31.5386 181.5178 49 E 4.1679 8.2279 119.7731 59.1968 29.3917 179.5097 50 V 3.6965 7.8176 118.1474 66.2928 31.5558 177.4956 51 D 4.4477 8.0481 118.2290 57.7676 40.7164 179.2225 52 N 4.3640 8.5089 116.7265 56.1400 38.8099 176.9622 53 L 3.8920 8.1282 121.9463 58.6951 42.0442 178.7163 54 Y 3.9468 8.0853 116.0892 61.0205 37.7371 178.2497 55 N 4.3417 8.0504 117.4936 56.5846 38.7504 177.1503 56 I 3.6921 8.2746 121.3007 64.6947 37.0866 178.2891 57 E 3.9233 7.9949 118.6486 59.6411 29.1417 179.5773 58 I 3.7200 7.8676 118.6812 64.1530 37.1450 177.9805 59 L 4.1275 8.0913 121.0745 58.0223 41.9863 178.8624 60 R 4.0531 7.8048 117.4018 57.9416 30.3752 177.6807 61 L 4.0513 7.0669 118.5458 54.1665 42.2692 175.5009 62 P 4.4786 0.0000 0.0000 61.7946 32.5114 177.0748 63 K 3.7400 8.9423 121.3319 60.1824 31.6501 178.4658 64 A 3.9831 8.0158 118.5774 55.0961 18.2106 178.5732 65 L 4.3550 8.0309 116.7181 56.7005 42.4507 179.2860 66 R 3.8552 7.8337 114.2631 58.8459 29.3856 178.0537 67 E 4.1381 7.9246 118.8507 57.8087 30.1208 176.8828 68 M 4.0124 6.9194 117.4886 55.6828 32.9516 175.8020 69 N 4.5754 8.6537 122.7507 52.9708 40.3516 175.7438 70 W 4.2381 9.0606 126.0039 59.9062 28.3743 178.0919 71 L 3.5603 6.8966 119.3135 57.3480 40.8578 179.1357 72 D 4.2817 7.8447 116.9346 57.3417 41.0323 177.7687 73 Y 4.0469 8.1117 120.5574 59.7124 39.2823 175.8690 74 F 4.7448 7.1916 119.4947 55.5365 38.9972 176.3455 75 A 4.1285 7.7689 122.9675 54.0299 17.5054 178.3295 76 L 4.0529 6.9156 121.5005 53.1572 41.0240 177.0878 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 19 M 8.30 4.32 0.00 2.03 2.09 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.54 0.00 20 K 8.84 4.04 0.00 1.94 1.98 0.00 1.67 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.29 1.57 7.81 21 L 8.78 4.04 0.00 1.68 1.63 0.80 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 22 A 7.79 4.75 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.64 4.72 0.00 4.01 4.20 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 24 F 8.38 4.36 0.00 3.24 3.15 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.28 3.88 0.00 1.80 1.74 0.87 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 26 K 8.23 3.86 0.00 1.75 1.86 0.00 1.80 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.46 1.14 7.81 27 D 8.01 4.56 0.00 3.08 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 8.17 4.16 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 29 D 8.77 4.13 0.00 2.68 2.85 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 30 R 7.67 3.79 0.00 1.91 1.91 0.00 3.30 0.00 0.00 3.06 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.76 0.00 31 E 7.99 3.78 0.00 2.05 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 2.22 2.30 0.00 32 V 7.33 3.28 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 0.71 0.00 0.00 0.12 0.00 0.00 33 E 8.48 3.80 0.00 2.13 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 2.28 2.34 0.00 34 I 8.03 3.63 2.03 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 1.49 0.93 0.88 0.00 0.00 35 R 8.23 3.93 0.00 1.74 1.94 0.00 3.12 0.00 0.00 3.10 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.63 0.00 36 I 8.15 3.60 1.83 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.94 0.88 0.00 0.00 37 K 7.73 3.76 0.00 1.87 1.95 0.00 1.62 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.46 7.81 38 Q 7.93 3.88 0.00 2.22 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.52 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 39 I 7.66 3.67 1.99 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 1.51 0.48 0.90 0.00 0.00 40 E 8.52 4.14 0.00 1.94 1.99 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 2.32 2.45 0.00 41 S 8.06 4.11 0.00 4.07 4.20 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 42 D 8.27 4.33 0.00 2.94 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 43 R 8.48 3.96 0.00 1.83 2.00 0.00 3.08 0.00 0.00 3.16 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 44 Q 8.12 4.00 0.00 2.30 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.55 0.00 0.00 0.00 0.00 0.00 2.73 2.53 0.00 45 N 8.90 4.35 0.00 2.74 2.87 0.00 0.00 6.72 6.01 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 46 L 7.88 3.93 0.00 1.93 1.83 0.94 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 47 L 7.79 4.09 0.00 1.87 1.70 0.97 0.70 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 48 K 8.23 4.05 0.00 1.77 1.82 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.35 7.81 49 E 8.23 4.17 0.00 2.31 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 2.34 2.33 0.00 50 V 7.82 3.70 2.27 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 1.08 0.00 0.00 1.04 0.00 0.00 51 D 8.05 4.45 0.00 3.01 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 8.51 4.36 0.00 2.91 2.87 0.00 0.00 6.62 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 53 L 8.13 3.89 0.00 1.88 1.82 0.87 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 54 Y 8.09 3.95 0.00 3.14 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 55 N 8.05 4.34 0.00 3.01 2.90 0.00 0.00 7.04 7.07 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 56 I 8.27 3.69 2.05 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 1.73 1.10 0.91 0.00 0.00 57 E 7.99 3.92 0.00 2.14 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 2.35 2.42 0.00 58 I 7.87 3.72 2.02 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.61 0.91 0.00 0.00 59 L 8.09 4.13 0.00 1.73 1.85 0.92 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 60 R 7.80 4.05 0.00 2.02 1.98 0.00 3.23 0.00 0.00 3.23 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.79 0.00 61 L 7.07 4.05 0.00 1.53 1.54 0.77 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 62 P 0.00 4.48 0.00 2.17 1.96 0.00 3.61 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 2.12 2.07 0.00 63 K 8.94 3.74 0.00 1.81 1.83 0.00 1.75 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 3.29 0.00 0.00 0.00 0.00 1.76 1.53 7.81 64 A 8.02 3.98 1.32 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 0.00 0.00 0.00 65 L 8.03 4.36 0.00 1.65 1.50 0.95 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 66 R 7.83 3.86 0.00 1.92 2.01 0.00 3.14 0.00 0.00 3.20 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.69 0.00 67 E 7.92 4.14 0.00 2.07 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 2.32 2.40 0.00 68 M 6.92 4.01 0.00 2.09 2.17 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.59 0.00 69 N 8.65 4.58 0.00 2.91 2.84 0.00 0.00 6.83 7.95 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 70 W 9.06 4.24 0.00 3.68 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 71 L 6.90 3.56 0.00 1.37 1.43 0.73 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 72 D 7.84 4.28 0.00 2.80 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 Y 8.11 4.05 0.00 2.88 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 74 F 7.19 4.74 0.00 2.96 2.90 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 75 A 7.77 4.13 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 L 6.92 4.05 0.00 1.66 1.58 0.90 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00