NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 P 4.5902 0.0000 0.0000 62.5055 33.7037 174.2160 2 K 4.7649 8.4621 119.4807 54.9265 34.3309 173.7568 3 S 4.7573 9.5619 117.2932 57.4629 67.4723 173.8554 4 R 4.9668 9.2060 121.1688 54.2906 34.0648 174.1399 5 L 5.0733 9.2258 126.1390 53.1264 45.0799 174.5988 6 F 5.5146 9.1080 128.2579 56.6787 42.2222 174.1408 7 I 5.2371 8.6441 125.2514 59.6418 41.4274 174.5386 8 G 4.3299 9.3436 112.7519 45.2348 0.0000 174.3478 9 N 4.1509 8.2434 117.2760 54.3824 39.8449 175.5624 10 L 4.1536 7.9936 119.1086 57.3493 42.3094 176.0092 11 P 4.6532 0.0000 0.0000 63.2080 31.7035 177.0315 12 L 4.1860 7.7746 120.8040 57.4830 42.4691 177.8870 13 K 4.0725 7.7164 118.2522 55.6982 32.7707 175.9219 14 N 4.3272 8.6039 121.6045 54.0281 38.9497 174.9225 15 V 4.4999 7.9845 120.5552 60.3103 34.7368 174.0531 16 S 4.7845 8.7113 117.3229 56.1542 67.3214 175.0166 17 K 3.9318 8.7391 119.8384 60.4502 32.2071 178.8768 18 E 4.0000 8.1882 119.4112 58.7503 29.5055 178.3486 19 D 4.3584 8.0393 118.9273 57.3641 40.9876 178.7728 20 L 3.9976 7.9285 119.7754 58.5874 40.5495 178.8406 21 F 4.0693 8.5005 121.8691 61.2234 39.1830 177.3504 22 R 4.1172 8.3719 114.9857 59.1196 29.5407 178.4320 23 I 3.8413 7.7324 112.9301 62.9641 37.9257 177.2953 24 F 5.0380 8.0787 118.2261 58.1156 37.9288 177.8126 25 S 3.9154 8.0249 116.1037 61.2837 62.4902 174.8955 26 P 4.2976 0.0000 0.0000 65.1735 31.3570 177.2921 27 Y 4.4747 8.2405 116.3801 59.4993 38.3567 175.0254 28 G 4.2429 7.3505 105.3193 45.4539 0.0000 172.3864 29 H 4.4833 9.1553 115.8089 54.9287 29.3653 173.9278 30 I 2.0000 7.5282 123.8558 60.3143 37.6196 171.0619 31 M 4.8423 7.4581 121.1252 55.5572 34.0074 174.8475 32 Q 4.7778 8.8699 114.8058 55.2058 32.8163 172.8138 33 I 4.7379 8.1875 113.4467 59.8840 40.6026 175.5186 34 N 4.8241 9.2097 122.6571 53.1164 40.9381 172.1319 35 I 4.6087 7.8678 125.0441 59.0075 39.8315 174.9306 36 K 4.2414 8.1497 125.2267 56.3792 35.6076 176.3516 37 N 4.3100 8.6669 122.7091 53.2973 38.6355 174.7801 38 A 4.2323 8.2873 118.4786 52.2061 17.4939 177.4100 39 F 4.9072 7.6026 117.2697 58.1731 44.5434 173.7072 40 G 3.8293 8.3116 103.9040 45.3972 0.0000 172.6130 41 F 5.6987 8.0948 121.6816 55.5625 42.6203 174.6319 42 I 5.0562 8.8995 122.6997 59.8971 41.3319 174.6689 43 Q 4.9191 9.2307 126.6522 55.8000 30.2777 175.1449 44 F 4.9940 9.2225 120.6562 55.6542 43.6971 173.2143 45 D 5.2562 8.6740 119.5422 53.4086 42.7119 171.9231 46 N 4.1288 8.9681 129.9258 52.6604 40.2287 173.0522 47 P 4.4514 0.0000 0.0000 65.0795 31.5723 178.5998 48 Q 3.9966 8.1531 117.9188 58.9358 28.6559 178.3146 49 S 4.1020 8.6861 114.3773 61.0878 62.4690 176.3943 50 V 2.7308 7.4589 120.8358 65.7696 31.2745 178.3269 51 R 3.9029 7.8956 115.7988 59.3301 29.1760 178.4855 52 D 4.3995 8.4211 119.5612 57.3533 40.7096 177.7222 53 A 4.0724 8.0346 121.8508 55.4137 18.2124 179.5851 54 I 3.7674 7.7859 109.9284 63.5377 37.8024 178.0888 55 E 4.3599 8.2265 120.5252 57.4404 29.4683 177.3717 56 C 4.6178 7.7163 117.4671 60.0714 32.9170 174.3439 57 E 3.8892 8.0274 120.7226 58.3429 29.1627 176.4654 58 S 4.2690 7.2841 112.3042 58.2271 62.7320 173.0519 59 Q 4.5574 7.5123 116.4494 55.3175 32.0768 174.2865 60 E 4.3645 8.7869 122.9708 57.0477 29.9738 175.9332 61 M 4.8412 7.4756 116.0340 54.4099 35.4074 173.9485 62 N 4.8765 8.5499 122.0390 52.6658 38.7150 174.2339 63 F 4.5519 9.3693 121.4997 56.0382 42.4292 174.2993 64 G 3.8665 8.4625 116.7989 47.5044 0.0000 173.0276 65 K 4.3970 8.9782 121.3593 56.8785 30.1925 175.4666 66 K 4.4493 8.0397 117.0997 57.5030 35.4915 176.3590 67 L 4.5582 8.4954 121.6203 54.1416 45.6725 173.9836 68 I 5.1614 8.6980 127.0886 59.5397 40.5126 174.5372 69 L 5.5030 8.4948 124.8646 54.8745 44.0977 174.6274 70 E 4.7921 9.0487 119.3075 54.8867 33.4178 173.9952 71 V 4.5393 8.2949 125.8708 60.9569 33.2513 175.4690 72 S 4.6540 8.8026 118.7766 57.3191 67.6899 173.1980 73 S 5.1800 8.5895 117.9750 56.7497 65.3790 172.3711 74 S 4.6797 8.1936 114.1590 56.5027 65.5158 173.5568 75 N 4.4121 8.5131 118.7474 53.0200 38.8672 175.4097 76 A 4.1136 8.3827 124.8743 52.7162 19.3426 177.7802 77 R 4.1587 8.5081 117.5785 56.8751 30.3392 176.5838 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 P 0.00 4.59 0.00 2.04 2.08 0.00 3.82 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 1.99 0.00 2 K 8.46 4.76 0.00 1.85 1.80 0.00 1.60 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.33 1.47 7.81 3 S 9.56 4.76 0.00 4.00 3.83 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 4 R 9.21 4.97 0.00 1.87 1.80 0.00 3.12 0.00 0.00 3.10 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.59 0.00 5 L 9.23 5.07 0.00 1.23 1.57 -0.18 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 6 F 9.11 5.51 0.00 3.19 2.89 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 7 I 8.64 5.24 1.88 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.78 0.99 0.00 0.00 8 G 9.34 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 0.00 0.00 0.00 0.00 9 N 8.24 4.15 0.00 2.78 2.88 0.00 0.00 6.93 7.84 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 10 L 7.99 4.15 0.00 1.63 1.66 0.91 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 11 P 0.00 4.65 0.00 2.14 2.09 0.00 3.69 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.88 0.00 12 L 7.77 4.19 0.00 1.56 1.69 0.77 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 13 K 7.72 4.07 0.00 1.65 1.67 0.00 1.66 0.00 0.00 1.68 0.00 0.00 3.08 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.39 1.49 7.81 14 N 8.60 4.33 0.00 2.71 2.75 0.00 0.00 6.72 7.67 0.00 0.00 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 V 7.98 4.50 2.06 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 0.79 0.00 0.00 0.93 0.00 0.00 16 S 8.71 4.78 0.00 4.01 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 17 K 8.74 3.93 0.00 1.94 2.10 0.00 1.48 0.00 0.00 1.70 0.00 0.00 2.77 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.39 7.81 18 E 8.19 4.00 0.00 1.99 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 2.40 2.40 0.00 19 D 8.04 4.36 0.00 2.97 2.68 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 20 L 7.93 4.00 0.00 2.24 2.04 1.10 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.00 0.00 21 F 8.50 4.07 0.00 3.26 3.27 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 0.00 0.00 0.00 0.00 22 R 8.37 4.12 0.00 2.08 2.22 0.00 3.16 0.00 0.00 3.33 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.66 0.00 23 I 7.73 3.84 1.57 0.00 0.00 -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 1.24 0.27 0.86 0.00 0.00 24 F 8.08 5.04 0.00 3.33 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 25 S 8.02 3.92 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 26 P 0.00 4.30 0.00 1.95 2.09 0.00 3.84 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 2.02 0.00 27 Y 8.24 4.47 0.00 3.25 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 28 G 7.35 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 0.00 0.00 0.00 0.00 29 H 9.16 4.48 0.00 3.38 3.37 0.00 6.01 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 I 7.53 2.00 1.32 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.54 0.74 0.00 0.00 31 M 7.46 4.84 0.00 1.89 2.03 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.53 0.00 32 Q 8.87 4.78 0.00 2.12 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.75 0.00 0.00 0.00 0.00 0.00 2.28 2.52 0.00 33 I 8.19 4.74 1.92 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 1.26 0.72 0.97 0.00 0.00 34 N 9.21 4.82 0.00 2.92 2.89 0.00 0.00 7.41 9.01 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 35 I 7.87 4.61 1.81 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 1.18 0.76 0.84 0.00 0.00 36 K 8.15 4.24 0.00 1.89 1.56 0.00 1.83 0.00 0.00 1.61 0.00 0.00 2.90 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.36 1.36 7.81 37 N 8.67 4.31 0.00 2.95 3.02 0.00 0.00 7.20 8.15 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 38 A 8.29 4.23 0.99 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 39 F 7.60 4.91 0.00 2.65 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 8.31 3.83 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 0.00 0.00 0.00 41 F 8.09 5.70 0.00 3.06 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 42 I 8.90 5.06 2.18 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.97 1.07 0.00 0.00 43 Q 9.23 4.92 0.00 2.13 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 6.73 0.00 0.00 0.00 0.00 0.00 2.43 2.56 0.00 44 F 9.22 4.99 0.00 2.88 2.92 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 45 D 8.67 5.26 0.00 2.70 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 8.97 4.13 0.00 2.97 2.87 0.00 0.00 6.99 7.74 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 47 P 0.00 4.45 0.00 2.29 2.29 0.00 3.94 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 2.07 1.91 0.00 48 Q 8.15 4.00 0.00 2.32 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.95 0.00 0.00 0.00 0.00 0.00 2.45 2.43 0.00 49 S 8.69 4.10 0.00 3.94 4.22 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 50 V 7.46 2.73 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 0.89 0.00 0.00 0.69 0.00 0.00 51 R 7.90 3.90 0.00 2.26 2.12 0.00 3.02 0.00 0.00 3.16 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.89 0.00 52 D 8.42 4.40 0.00 2.88 2.87 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 53 A 8.03 4.07 0.80 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 0.00 0.00 54 I 7.79 3.77 1.88 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.41 0.91 0.00 0.00 55 E 8.23 4.36 0.00 2.10 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 0.00 2.35 2.27 0.00 56 C 7.72 4.62 0.00 3.06 3.39 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 57 E 8.03 3.89 0.00 1.20 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 0.00 1.74 2.11 0.00 58 S 7.28 4.27 0.00 3.95 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 59 Q 7.51 4.56 0.00 2.14 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.28 6.83 0.00 0.00 0.00 0.00 0.00 2.34 2.58 0.00 60 E 8.79 4.36 0.00 2.16 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 2.30 2.31 0.00 61 M 7.48 4.84 0.00 2.01 1.88 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.56 0.00 62 N 8.55 4.88 0.00 2.91 2.84 0.00 0.00 5.78 7.41 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 63 F 9.37 4.55 0.00 3.01 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 64 G 8.46 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 0.00 0.00 0.00 65 K 8.98 4.40 0.00 1.95 1.93 0.00 1.75 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.45 1.47 7.81 66 K 8.04 4.45 0.00 2.02 1.88 0.00 1.53 0.00 0.00 1.17 0.00 0.00 2.13 0.00 0.00 2.58 0.00 0.00 0.00 0.00 1.25 1.29 7.81 67 L 8.50 4.56 0.00 1.79 1.54 1.00 0.96 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 68 I 8.70 5.16 2.28 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.55 1.10 0.00 0.00 69 L 8.49 5.50 0.00 1.82 1.71 0.98 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 70 E 9.05 4.79 0.00 1.80 1.68 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 2.13 2.15 0.00 71 V 8.29 4.54 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 0.82 0.00 0.00 0.88 0.00 0.00 72 S 8.80 4.65 0.00 3.90 3.71 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 73 S 8.59 5.18 0.00 3.84 3.73 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.19 4.68 0.00 3.96 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.51 4.41 0.00 2.73 2.79 0.00 0.00 6.91 7.34 0.00 0.00 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 A 8.38 4.11 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 77 R 8.51 4.16 0.00 1.95 1.90 0.00 3.41 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.55 0.00