NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9162 8.3393 109.7361 45.8861 0.0000 174.1447 2 S 4.3895 8.3583 115.7151 57.7950 63.1142 173.8199 3 I 3.7014 8.4592 125.6111 64.5105 38.0478 179.0667 4 I 3.7364 7.6625 120.4271 64.2454 37.0474 177.9070 5 N 4.3462 8.0503 116.8424 56.4654 38.5033 177.1981 6 E 3.9912 8.2399 119.9258 59.7229 29.4450 179.6452 7 T 3.9149 8.2331 115.7637 66.3470 68.5012 176.7122 8 A 3.9906 8.1335 122.7781 55.4053 18.4127 179.4802 9 D 4.3746 8.2634 117.3816 57.4515 40.7318 178.5806 10 D 4.3642 8.1292 118.7776 57.2198 41.2407 178.3547 11 I 3.7223 8.0236 120.5758 64.4176 37.1602 178.5859 12 V 3.6210 7.8981 119.0951 65.9733 31.4524 177.4233 13 Y 3.9506 8.2689 119.3198 60.8229 38.5815 178.2374 14 R 3.9725 8.4337 119.2364 59.4380 30.1969 179.1652 15 L 4.0758 8.0870 118.4645 57.6689 41.5112 179.6576 16 T 3.8226 7.8859 116.1736 66.3840 68.2772 176.7012 17 V 3.4496 7.3905 119.6745 65.9686 31.5381 178.1386 18 I 3.6685 7.4286 119.3210 64.4752 37.0165 178.3779 19 I 3.6996 8.0501 120.9632 64.6103 36.8894 178.0731 20 D 4.4078 8.4790 119.1706 57.2506 41.0110 177.7164 21 D 4.3257 8.3327 118.7687 57.5093 41.2595 178.5434 22 R 3.9683 8.1350 118.6223 59.0801 29.9750 178.3849 23 Y 4.0491 8.1791 119.4365 60.8442 38.7775 177.9591 24 E 3.6309 8.5442 119.7680 59.4174 29.5435 179.6077 25 S 4.0510 7.9679 115.0679 61.6052 62.8223 176.8259 26 L 3.9272 7.8997 121.6393 57.4340 41.3474 179.3575 27 K 3.6875 7.9425 119.9819 59.6580 31.9855 178.6252 28 N 4.3005 8.2433 116.9491 56.0067 38.3111 177.2582 29 L 3.8919 7.9627 121.7644 58.2351 42.2638 179.0747 30 I 3.6702 7.9235 119.9885 64.6984 36.9304 178.6240 31 T 3.8589 7.9173 116.5419 66.4024 68.2113 176.5253 32 L 3.9138 8.1168 122.4525 58.3754 42.1885 179.3435 33 R 3.8999 8.3146 118.0274 58.9436 29.9385 179.0055 34 A 3.9787 8.1037 120.7174 55.2856 18.4437 179.3682 35 D 4.3212 8.3211 117.6655 57.5317 40.8140 179.2810 36 R 3.9168 8.1824 118.5881 59.3419 30.0304 179.1324 37 L 3.9856 7.9894 118.6540 57.7972 41.5357 179.4471 38 E 3.9391 8.3016 118.5570 59.5469 29.3200 179.1248 39 M 4.0036 8.0890 118.1769 58.6407 32.2493 178.2669 40 I 3.6896 7.9115 120.0291 64.4484 37.3164 178.4558 41 I 3.6885 7.9483 120.6588 64.5339 36.9926 178.3035 42 N 4.3552 8.3155 117.3059 56.3918 38.3759 177.2984 43 D 4.3370 8.4382 120.6177 57.5417 40.9072 178.6509 44 N 4.3628 8.4512 117.2812 56.2630 38.4149 177.7218 45 V 3.5988 7.9744 119.7503 65.9283 31.6027 178.3065 46 S 4.1107 8.0478 114.9874 61.8363 62.4554 176.7403 47 T 3.8505 7.6103 117.1389 66.6494 68.6283 176.4003 48 I 3.8525 7.8848 121.6294 64.5676 36.8719 178.5425 49 L 4.0102 8.2594 119.6971 57.6026 41.1804 179.1539 50 A 4.0056 7.8336 119.2516 54.0530 18.6944 178.9721 51 S 4.4594 7.9625 114.5014 59.1483 63.2873 174.9914 *52 I 3.6931 6.7681 123.8408 60.5986 37.6774 178.4884 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 G 8.34 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 2 S 8.36 4.39 0.00 4.13 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 3 I 8.46 3.70 1.87 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 1.64 1.54 0.91 0.00 0.00 4 I 7.66 3.74 1.87 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 1.64 0.69 0.91 0.00 0.00 5 N 8.05 4.35 0.00 2.92 2.86 0.00 0.00 7.13 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 E 8.24 3.99 0.00 2.02 1.98 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 2.31 2.52 0.00 7 T 8.23 3.91 4.38 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 1.22 0.00 0.00 8 A 8.13 3.99 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 D 8.26 4.37 0.00 2.90 2.74 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 10 D 8.13 4.36 0.00 2.90 2.80 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 11 I 8.02 3.72 2.05 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 1.43 0.93 0.93 0.00 0.00 12 V 7.90 3.62 2.25 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 1.01 0.00 0.00 0.99 0.00 0.00 13 Y 8.27 3.95 0.00 3.24 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 14 R 8.43 3.97 0.00 1.93 2.00 0.00 3.36 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.97 0.00 15 L 8.09 4.08 0.00 1.80 1.70 0.93 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 16 T 7.89 3.82 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 1.10 0.00 0.00 17 V 7.39 3.45 2.15 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 0.98 0.00 0.00 0.60 0.00 0.00 18 I 7.43 3.67 2.00 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 1.72 0.87 0.91 0.00 0.00 19 I 8.05 3.70 1.97 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 1.40 0.99 0.90 0.00 0.00 20 D 8.48 4.41 0.00 2.72 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.33 4.33 0.00 2.82 2.83 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.14 3.97 0.00 1.92 1.98 0.00 3.35 0.00 0.00 3.10 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.79 0.00 23 Y 8.18 4.05 0.00 3.01 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 8.54 3.63 0.00 2.13 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 2.66 2.56 0.00 25 S 7.97 4.05 0.00 4.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 L 7.90 3.93 0.00 1.72 1.64 0.93 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 27 K 7.94 3.69 0.00 1.05 1.55 0.00 1.61 0.00 0.00 1.46 0.00 0.00 2.83 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.30 1.33 7.81 28 N 8.24 4.30 0.00 2.81 2.80 0.00 0.00 6.72 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 29 L 7.96 3.89 0.00 1.79 1.76 0.90 0.83 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 30 I 7.92 3.67 1.82 0.00 0.00 0.83 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 0.81 0.89 0.00 0.00 31 T 7.92 3.86 4.33 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 1.24 0.00 0.00 32 L 8.12 3.91 0.00 1.79 1.85 0.91 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 33 R 8.31 3.90 0.00 1.83 1.95 0.00 3.33 0.00 0.00 3.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.77 0.00 34 A 8.10 3.98 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.32 4.32 0.00 2.82 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 36 R 8.18 3.92 0.00 2.02 1.97 0.00 3.12 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.82 0.00 37 L 7.99 3.99 0.00 1.84 1.71 0.92 0.71 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 38 E 8.30 3.94 0.00 2.16 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 2.33 2.56 0.00 39 M 8.09 4.00 0.00 2.23 2.05 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.65 0.00 40 I 7.91 3.69 2.00 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 0.68 0.91 0.00 0.00 41 I 7.95 3.69 2.01 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 0.99 0.91 0.00 0.00 42 N 8.32 4.36 0.00 2.73 2.86 0.00 0.00 7.10 7.69 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 43 D 8.44 4.34 0.00 2.71 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 44 N 8.45 4.36 0.00 2.79 2.86 0.00 0.00 6.70 8.46 0.00 0.00 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 V 7.97 3.60 2.11 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 1.12 0.00 0.00 1.02 0.00 0.00 46 S 8.05 4.11 0.00 4.11 3.89 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 0.00 0.00 0.00 47 T 7.61 3.85 4.40 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 48 I 7.88 3.85 2.02 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 1.32 0.91 0.00 0.00 49 L 8.26 4.01 0.00 1.81 1.72 0.92 1.07 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 50 A 7.83 4.01 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 51 S 7.96 4.46 0.00 4.01 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 *52 I 6.77 3.69 1.87 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 1.16 0.40 0.91 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.