NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4486 8.2893 120.3209 54.4954 34.1347 174.7638 2 L 4.6500 7.4486 118.5876 52.3628 43.3462 174.3941 3 C 4.5338 8.6340 122.0129 59.1019 32.9278 175.8295 4 A 4.2261 8.8225 128.7292 54.5419 18.6610 179.1234 5 I 3.6475 7.7401 116.2514 63.9959 37.3008 177.1673 6 S 4.4730 7.6662 110.8549 57.3418 65.0495 175.1531 7 G 3.9228 8.0703 108.4662 44.9150 0.0000 173.8639 8 K 3.9785 7.7144 121.2804 55.7423 32.7677 176.2585 9 V 3.9166 8.2496 125.4802 60.8933 31.4473 174.2162 10 P 4.5949 0.0000 0.0000 62.3954 32.0571 176.4184 11 R 4.2773 8.7283 116.5648 57.6781 30.5653 176.5010 12 R 4.6900 8.6805 118.4827 52.4876 31.1551 171.8047 13 P 4.7434 0.0000 0.0000 63.1339 32.5396 175.8542 14 V 4.9150 8.9518 123.1667 61.1149 35.4593 173.4528 15 L 4.8003 8.9985 127.9114 53.1153 46.0877 174.7510 16 S 5.0223 8.1755 116.5565 55.7848 65.1201 173.0618 17 P 4.3188 0.0000 0.0000 64.8398 31.4892 177.3838 18 K 4.3341 7.9823 116.9071 58.4374 33.2832 178.0932 19 S 4.1842 8.9586 113.8937 59.8344 62.9870 175.9391 20 R 3.6979 8.1883 115.8223 56.5554 28.5333 175.8866 21 T 3.9939 7.3796 112.2401 61.7385 67.9202 172.7817 22 I 4.3374 7.9267 123.1959 59.3375 39.5621 175.3713 23 F 4.9061 7.9388 122.3422 54.4235 41.6161 174.2458 24 E 4.4317 8.7055 120.2777 55.8774 30.1003 177.0481 25 K 3.9447 9.1612 128.3572 60.1265 32.1926 179.1138 26 S 4.1322 8.7988 115.5012 61.6395 62.8699 176.7098 27 L 4.0629 7.8532 121.2149 57.3278 41.4503 179.0229 28 L 3.7118 8.0101 120.5020 58.0462 41.9155 178.4574 29 E 3.9259 8.4482 119.5785 59.3222 29.4384 178.5961 30 Q 3.9131 7.9084 119.0221 59.5696 29.2413 177.8265 31 Y 4.1781 7.9381 120.3402 60.3637 38.9019 177.7325 32 V 3.8012 8.3394 120.0549 63.1018 31.6842 177.6244 33 K 4.2561 7.5722 117.8923 58.0979 33.0411 178.3698 34 D 4.4416 7.5538 120.1209 57.0831 41.0194 177.2693 35 T 4.3177 7.4879 105.2270 59.9963 70.6213 175.2193 36 G 4.1471 7.9384 109.8652 45.1923 0.0000 173.2602 37 N 4.8757 7.2319 116.9079 52.9370 39.4336 174.1237 38 D 4.6674 8.5873 121.2277 53.6166 41.3988 176.2462 39 P 4.1639 0.0000 0.0000 64.6754 31.7285 176.6646 40 I 4.3861 7.8554 116.2313 62.9843 39.1075 176.7267 41 T 4.1591 8.0070 108.4545 61.6009 69.2955 174.6192 42 N 4.7753 8.1367 118.1147 53.4463 37.0594 173.8703 43 E 4.0248 7.6370 118.0771 56.3283 29.6449 174.9941 44 P 4.5226 0.0000 0.0000 63.1078 31.9263 174.0664 45 L 3.9811 8.4855 126.2973 54.7958 42.0930 173.3211 46 S 4.5807 8.1174 114.7010 59.8921 65.9372 176.0099 47 I 3.7131 7.7370 119.7454 63.8561 37.9525 177.1951 48 E 4.2749 8.1823 117.5303 57.8772 29.3848 176.7791 49 E 4.6804 8.1732 116.9112 55.4434 31.1249 175.6188 50 I 3.8978 7.4175 119.9082 61.7153 38.8126 176.2180 51 V 4.3195 8.6951 128.6931 60.6452 32.0630 172.4228 52 E 4.2237 8.4218 125.6344 55.6901 30.3251 177.1279 53 I 4.2053 8.4994 130.0779 59.9783 35.0310 176.2043 54 V 3.8017 7.8195 119.1466 60.4941 32.3897 175.7192 55 P 4.3103 0.0000 0.0000 64.4411 31.7489 176.6314 56 S 4.2835 7.3384 120.7710 59.1927 62.7246 174.0063 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 M 8.29 4.45 0.00 2.01 2.17 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 2.48 2.46 0.00 2 L 7.45 4.65 0.00 1.94 1.61 0.97 0.31 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 3 C 8.63 4.53 0.00 3.05 3.10 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 0.00 0.00 0.00 4 A 8.82 4.23 1.45 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 5 I 7.74 3.65 1.75 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 -0.12 0.84 0.00 0.00 6 S 7.67 4.47 0.00 3.78 3.80 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.07 3.92 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 0.00 0.00 0.00 8 K 7.71 3.98 0.00 1.81 1.70 0.00 1.73 0.00 0.00 1.88 0.00 0.00 3.00 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.52 1.44 7.81 9 V 8.25 3.92 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.93 0.00 0.00 10 P 0.00 4.59 0.00 2.31 2.12 0.00 3.76 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 1.99 1.95 0.00 11 R 8.73 4.28 0.00 1.94 2.10 0.00 2.98 0.00 0.00 3.23 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.65 0.00 12 R 8.68 4.69 0.00 1.71 1.88 0.00 3.15 0.00 0.00 3.38 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.55 0.00 13 P 0.00 4.74 0.00 2.09 2.19 0.00 3.65 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 1.97 0.00 14 V 8.95 4.91 2.31 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 1.28 0.00 0.00 0.99 0.00 0.00 15 L 9.00 4.80 0.00 1.53 1.50 0.89 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 16 S 8.18 5.02 0.00 4.15 4.05 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 0.00 0.00 0.00 17 P 0.00 4.32 0.00 2.10 2.12 0.00 3.76 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 2.05 2.13 0.00 18 K 7.98 4.33 0.00 1.97 1.89 0.00 1.67 0.00 0.00 1.80 0.00 0.00 3.43 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.41 1.50 7.81 19 S 8.96 4.18 0.00 4.15 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 0.00 20 R 8.19 3.70 0.00 1.96 2.04 0.00 3.24 0.00 0.00 3.14 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.64 0.00 21 T 7.38 3.99 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 1.02 0.00 0.00 22 I 7.93 4.34 1.77 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.10 0.86 0.00 0.00 23 F 7.94 4.91 0.00 3.02 3.22 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 24 E 8.71 4.43 0.00 2.17 1.92 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 2.40 2.54 0.00 25 K 9.16 3.94 0.00 2.06 1.85 0.00 1.72 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.56 7.81 26 S 8.80 4.13 0.00 3.90 3.91 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 27 L 7.85 4.06 0.00 1.79 1.67 0.92 0.54 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 28 L 8.01 3.71 0.00 1.40 1.76 0.23 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 29 E 8.45 3.93 0.00 2.17 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 2.31 2.33 0.00 30 Q 7.91 3.91 0.00 2.16 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.59 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 31 Y 7.94 4.18 0.00 2.99 2.96 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 32 V 8.34 3.80 2.13 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 0.80 0.00 0.00 0.97 0.00 0.00 33 K 7.57 4.26 0.00 1.86 1.94 0.00 1.60 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.68 1.44 7.81 34 D 7.55 4.44 0.00 2.84 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 35 T 7.49 4.32 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 1.05 0.00 0.00 36 G 7.94 4.15 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 0.00 0.00 0.00 37 N 7.23 4.88 0.00 2.50 2.78 0.00 0.00 6.79 7.29 0.00 0.00 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 D 8.59 4.67 0.00 2.89 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 39 P 0.00 4.16 0.00 2.03 1.73 0.00 3.70 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.59 0.00 40 I 7.86 4.39 1.94 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 1.50 0.67 0.94 0.00 0.00 41 T 8.01 4.16 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 1.27 0.00 0.00 42 N 8.14 4.78 0.00 3.05 3.05 0.00 0.00 6.97 7.64 0.00 0.00 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 E 7.64 4.02 0.00 2.09 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 2.51 2.46 0.00 44 P 0.00 4.52 0.00 2.02 1.98 0.00 3.82 0.00 0.00 4.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.06 0.00 45 L 8.49 3.98 0.00 1.82 1.73 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 46 S 8.12 4.58 0.00 3.95 3.75 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 47 I 7.74 3.71 1.88 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.22 0.91 0.00 0.00 48 E 8.18 4.27 0.00 2.01 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 2.31 2.27 0.00 49 E 8.17 4.68 0.00 2.05 1.92 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 2.24 2.22 0.00 50 I 7.42 3.90 2.05 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.98 0.96 0.00 0.00 51 V 8.70 4.32 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 1.06 0.00 0.00 0.94 0.00 0.00 52 E 8.42 4.22 0.00 2.05 1.86 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 2.30 2.51 0.00 53 I 8.50 4.21 1.93 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 1.28 0.88 0.89 0.00 0.00 54 V 7.82 3.80 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.93 0.00 0.00 55 P 0.00 4.31 0.00 2.17 2.17 0.00 3.79 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 1.98 1.98 0.00 56 S 7.34 4.28 0.00 4.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00