NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4582 8.3044 120.3372 55.5736 33.3415 178.7161 2 S 4.3860 8.7544 119.3161 55.2860 60.4689 169.8037 3 D 4.7128 7.9322 123.0145 52.0600 43.2858 174.7612 4 K 4.0283 7.9607 119.1875 54.0287 34.9939 173.6584 5 P 4.4846 0.0000 0.0000 62.3923 32.3036 175.4145 6 K 4.5579 8.1416 117.8554 54.7565 34.0774 176.8265 7 R 3.6069 8.0491 120.2504 54.7038 30.9111 175.3766 8 P 4.3802 0.0000 0.0000 61.8794 30.5485 176.0883 9 L 4.1932 8.0155 123.7609 54.3191 42.8372 177.4572 10 S 4.5973 8.1352 114.4794 57.2246 64.6683 175.0365 11 A 4.3600 8.3639 126.0365 55.4367 17.9746 179.3476 12 Y 2.8082 7.5833 117.5962 60.4511 38.4680 177.6143 13 M 3.7734 7.5911 118.8226 58.3255 32.2738 178.0714 14 L 3.8387 7.6060 118.8389 57.3351 41.7657 179.2620 15 W 2.9256 7.0077 128.3755 59.2106 30.2573 178.1609 16 L 3.3885 7.3084 118.9192 57.5366 40.7110 179.2339 17 N 4.3242 7.2296 115.5641 55.9394 38.8113 177.3554 18 S 4.1666 7.3932 115.6663 60.8711 62.9647 175.5823 19 A 4.1177 7.1320 122.1379 52.2226 18.5042 178.9306 20 R 3.6301 7.0344 118.6787 59.1916 29.8412 178.0812 21 E 3.8735 7.8717 117.6257 59.4768 30.1832 178.5799 22 S 4.2558 7.8683 114.6847 61.4681 62.9646 176.6098 23 I 3.8575 7.4269 122.3772 63.9166 35.3717 177.9471 24 K 4.2283 7.8929 117.5806 58.2013 32.4452 179.3169 25 R 3.8841 7.2839 118.7908 59.5424 30.3370 178.1731 26 E 4.1293 8.0104 116.2860 57.9489 30.0485 177.0322 27 N 4.7002 7.6359 116.0537 51.3574 39.6051 173.9154 28 P 4.3708 0.0000 0.0000 62.4165 30.5496 175.8284 29 G 3.6862 7.9420 117.8366 46.7430 0.0000 171.8143 30 I 4.0450 7.4508 117.3247 59.9820 39.6974 174.9768 31 K 4.4927 8.7226 126.3412 54.9417 33.5085 178.3566 32 V 3.6466 8.1342 120.6264 65.1285 30.9516 178.5907 33 T 3.9123 7.7888 109.3584 64.3135 68.7807 175.7928 34 E 4.2487 8.1010 120.4346 58.1155 29.6828 178.7472 35 V 3.7482 7.6513 117.8931 65.5134 31.4256 177.6361 36 A 4.2258 7.5362 121.1729 54.0521 17.8697 179.3668 37 K 4.0540 7.7575 117.3532 59.9150 32.1064 179.1395 38 R 4.1745 8.0447 118.6141 58.9570 30.2850 177.8159 39 G 4.3629 8.7324 104.5602 46.2040 0.0000 175.5798 40 G 3.7752 7.8421 106.4767 47.1466 0.0000 175.6601 41 E 4.1736 7.9755 120.9165 59.4667 29.2377 179.1756 42 L 3.8454 7.9181 118.5626 57.3087 41.6231 178.9421 43 W 3.3307 7.6227 127.5195 60.1302 30.4729 177.9824 44 R 3.9613 7.1539 116.7472 57.3610 29.6702 177.0466 45 A 4.3181 7.1357 122.8820 50.7471 20.3256 174.1470 46 M 4.8047 7.8164 118.5675 56.0214 34.8974 178.1007 47 K 4.6805 7.2258 120.9657 55.3115 33.1679 178.9365 48 D 4.7620 8.8586 127.3154 54.1556 41.9866 176.7552 49 K 4.2034 8.2416 121.9527 58.4386 32.6373 179.2955 50 S 4.2070 7.8753 112.8981 60.6164 61.8872 175.6044 51 E 3.7032 7.8740 122.0133 59.1181 29.4148 178.5000 52 W 4.6035 7.8650 118.1343 59.3775 29.3930 178.4603 53 E 4.1738 8.5443 118.7481 59.2599 28.8616 179.1804 54 A 4.0303 8.0036 120.5192 55.1663 18.4832 179.8775 55 K 4.0641 7.9809 116.2766 59.2388 31.9155 179.5288 56 A 4.1110 8.0604 120.5034 54.8514 18.1458 179.2424 57 A 4.1435 8.1342 119.5453 55.2502 18.5202 180.0694 58 K 3.9915 8.1901 116.9187 59.4920 32.0948 179.4524 59 A 4.1392 8.1411 120.8122 54.2994 18.2282 179.7634 60 K 3.9178 7.6537 118.1562 60.0224 32.4446 178.8532 61 D 4.4681 8.0612 118.6319 57.0399 40.8761 178.1814 62 D 4.3246 8.2942 118.8602 57.3089 41.2474 177.6046 63 Y 4.1328 7.9038 119.6726 60.8382 38.6549 177.4598 64 D 4.1914 7.7501 116.9820 57.3925 41.3706 177.9743 65 R 4.0024 7.9837 118.8306 59.3746 30.1554 178.2674 66 A 4.1607 8.0498 120.4729 54.8770 18.4752 179.9208 67 V 3.7033 7.6822 110.8648 63.8465 30.9510 178.6531 68 K 3.9577 7.6271 118.7093 59.4925 32.0519 178.6848 69 E 4.0819 8.1011 118.4327 59.0086 29.3386 178.8506 70 F 4.2287 8.0568 120.0136 61.4268 39.6632 176.7727 71 E 4.0268 8.2222 115.8054 58.4637 29.4439 178.3437 72 A 4.3246 7.5422 120.2193 52.6703 18.7660 176.9649 73 N 4.5893 8.0520 122.9838 52.7346 39.2232 175.4777 74 G 3.5655 8.2687 113.8416 46.4314 0.0000 171.4374 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 8.30 4.46 0.00 2.05 1.19 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 2.52 2.55 0.00 2 S 8.75 4.39 0.00 3.93 3.81 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 3 D 7.93 4.71 0.00 2.76 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.96 4.03 0.00 1.61 1.55 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.84 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.03 0.89 7.81 5 P 0.00 4.48 0.00 2.25 1.95 0.00 2.65 0.00 0.00 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.66 0.00 6 K 8.14 4.56 0.00 1.76 1.74 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.34 1.42 7.81 7 R 8.05 3.61 0.00 1.64 1.54 0.00 3.13 0.00 0.00 3.18 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.53 0.00 8 P 0.00 4.38 0.00 2.09 2.01 0.00 3.07 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.59 0.00 9 L 8.02 4.19 0.00 1.64 1.59 0.95 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 10 S 8.14 4.60 0.00 3.86 3.68 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.36 4.36 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 0.00 0.00 0.00 0.00 0.00 12 Y 7.58 2.81 0.00 2.08 2.57 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 0.00 0.00 0.00 0.00 13 M 7.59 3.77 0.00 2.12 1.91 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 14 L 7.61 3.84 0.00 1.89 1.72 1.22 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 15 W 7.01 2.93 0.00 2.64 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 16 L 7.31 3.39 0.00 1.52 1.34 0.27 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 17 N 7.23 4.32 0.00 2.50 2.73 0.00 0.00 6.97 7.11 0.00 0.00 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 S 7.39 4.17 0.00 4.00 4.08 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 0.00 0.00 0.00 0.00 19 A 7.13 4.12 0.36 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 20 R 7.03 3.63 0.00 1.97 1.83 0.00 3.00 0.00 0.00 2.95 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.50 0.00 21 E 7.87 3.87 0.00 1.93 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 2.25 2.31 0.00 22 S 7.87 4.26 0.00 3.97 3.88 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 23 I 7.43 3.86 1.90 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.98 0.90 0.00 0.00 24 K 7.89 4.23 0.00 2.03 2.00 0.00 1.16 0.00 0.00 1.62 0.00 0.00 2.98 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.36 1.77 7.81 25 R 7.28 3.88 0.00 2.08 2.01 0.00 3.33 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.79 0.00 26 E 8.01 4.13 0.00 1.95 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 2.52 2.35 0.00 27 N 7.64 4.70 0.00 2.84 2.74 0.00 0.00 7.39 7.32 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 28 P 0.00 4.37 0.00 2.17 2.09 0.00 3.87 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 1.96 0.00 29 G 7.94 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.45 4.04 1.86 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.01 0.89 0.00 0.00 31 K 8.72 4.49 0.00 2.02 1.68 0.00 1.59 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.38 7.81 32 V 8.13 3.65 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 0.95 0.00 0.00 0.83 0.00 0.00 33 T 7.79 3.91 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 1.20 0.00 0.00 34 E 8.10 4.25 0.00 2.22 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 2.30 2.30 0.00 35 V 7.65 3.75 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.97 0.00 0.00 36 A 7.54 4.23 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.76 4.05 0.00 1.91 2.05 0.00 1.65 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.47 7.81 38 R 8.04 4.17 0.00 2.02 1.98 0.00 3.33 0.00 0.00 3.38 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.84 0.00 39 G 8.73 4.36 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 0.00 40 G 7.84 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.98 4.17 0.00 2.15 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 2.38 2.53 0.00 42 L 7.92 3.85 0.00 1.86 1.88 1.24 0.95 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 43 W 7.62 3.33 0.00 3.04 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 44 R 7.15 3.96 0.00 1.79 1.86 0.00 3.14 0.00 0.00 3.18 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.77 0.00 45 A 7.14 4.32 1.12 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 0.00 0.00 46 M 7.82 4.80 0.00 2.18 2.14 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.20 0.00 47 K 7.23 4.68 0.00 1.83 0.93 0.00 1.83 0.00 0.00 1.80 0.00 0.00 3.14 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.38 1.52 7.81 48 D 8.86 4.76 0.00 2.54 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 8.24 4.20 0.00 1.59 1.58 0.00 1.18 0.00 0.00 1.38 0.00 0.00 2.61 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.96 7.81 50 S 7.88 4.21 0.00 3.84 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 51 E 7.87 3.70 0.00 1.70 1.13 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 1.47 1.94 0.00 52 W 7.86 4.60 0.00 3.84 3.55 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.54 4.17 0.00 2.09 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 2.71 2.58 0.00 54 A 8.00 4.03 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.98 4.06 0.00 1.99 1.97 0.00 1.71 0.00 0.00 1.73 0.00 0.00 2.90 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.48 1.60 7.81 56 A 8.06 4.11 1.47 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 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.13 4.14 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.19 3.99 0.00 1.84 1.90 0.00 1.70 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.61 1.62 7.81 59 A 8.14 4.14 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 K 7.65 3.92 0.00 2.11 2.00 0.00 1.57 0.00 0.00 1.69 0.00 0.00 3.04 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.58 7.81 61 D 8.06 4.47 0.00 2.84 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 62 D 8.29 4.32 0.00 2.95 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 63 Y 7.90 4.13 0.00 3.14 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 64 D 7.75 4.19 0.00 2.86 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 65 R 7.98 4.00 0.00 2.01 1.90 0.00 3.15 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 66 A 8.05 4.16 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 67 V 7.68 3.70 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 0.23 0.00 0.00 0.72 0.00 0.00 68 K 7.63 3.96 0.00 1.88 1.96 0.00 1.50 0.00 0.00 1.63 0.00 0.00 3.01 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.52 7.81 69 E 8.10 4.08 0.00 2.19 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 2.58 2.32 0.00 70 F 8.06 4.23 0.00 3.06 3.23 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.22 4.03 0.00 2.06 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 2.39 2.57 0.00 72 A 7.54 4.32 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 73 N 8.05 4.59 0.00 2.66 2.74 0.00 0.00 7.22 7.54 0.00 0.00 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 G 8.27 3.57 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00