NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 T 4.4396 8.1749 115.2515 62.0073 68.3098 172.8705 0 R 4.5344 8.8153 126.2982 53.4830 34.2184 171.5951 1 P 4.0732 0.0000 0.0000 62.8120 31.3758 176.9581 2 V 2.0000 7.7604 124.3770 65.3426 31.1109 177.4532 3 H 4.7818 7.9409 117.9317 57.8967 29.6698 175.0273 4 L 4.6510 10.8200 115.9925 54.3600 41.4583 176.0152 5 W 4.4591 8.2422 120.4331 57.3026 29.1924 176.0546 6 G 4.1174 8.8542 112.4106 45.1600 0.0000 173.4081 7 T 3.8907 8.5467 112.8411 65.3022 66.8879 175.5365 8 E 4.1281 8.1317 119.6014 58.6910 29.1512 178.7708 9 E 3.5590 8.1276 119.3270 58.9112 29.3962 179.2781 10 V 3.6560 7.7633 117.5711 65.9643 31.6580 177.3582 11 A 3.9590 7.6260 120.3239 55.5083 18.1287 179.0138 12 A 3.7248 7.5418 118.6505 55.3561 18.2272 179.4363 13 W 4.3388 7.4226 125.3243 60.7890 30.9194 178.0516 14 L 3.3372 8.0726 118.5882 57.7604 41.0922 179.3638 15 E 4.0949 8.1382 118.9720 59.3197 29.2888 178.3222 16 H 4.4382 8.3806 115.4586 57.4481 28.8529 176.4487 17 L 4.2620 6.8314 118.9029 53.1880 42.2839 176.0911 18 S 3.7584 7.7432 113.9005 60.2087 60.7825 171.8227 19 L 4.8776 7.9308 115.9207 54.3345 42.8103 179.3409 20 C 4.0635 8.2481 118.8357 62.8540 28.2488 175.7865 21 E 4.0358 8.0602 114.8577 57.8386 29.1850 177.1087 22 Y 4.7445 7.8481 116.6668 57.8011 38.7641 177.2849 23 K 4.0591 8.2722 120.7300 60.2832 32.0146 177.4236 24 D 4.4984 8.4944 118.9121 56.7011 40.5102 178.1768 25 I 3.8274 7.9417 112.9138 64.9530 37.8874 178.2206 26 F 4.0533 8.5404 119.2077 59.7596 38.4389 177.7425 27 T 4.2052 7.3030 114.8688 65.3091 69.0791 176.1387 28 R 4.0448 8.2273 120.1292 60.1187 30.2649 179.1169 29 H 4.1922 8.9500 109.6507 55.7810 28.3030 175.2879 30 D 4.3830 8.2424 118.0359 55.3473 39.8042 176.2352 31 I 3.9890 7.4547 119.0870 61.1603 35.0729 177.3018 32 R 4.4284 8.1301 125.2233 55.3730 32.3319 176.2399 33 G 4.3538 9.3448 107.8069 47.8097 0.0000 175.5449 34 S 4.1921 8.1148 115.7981 60.8920 62.8389 176.5912 35 G 3.9238 7.5134 109.2557 47.6054 0.0000 174.9546 36 L 3.9303 7.6448 121.4600 57.7364 41.5495 179.8099 37 L 3.8356 7.3449 116.6476 57.2303 41.7555 177.7245 38 H 4.8418 8.2320 113.2592 54.6995 30.3413 173.7312 39 L 4.2320 8.0498 120.3980 55.2852 42.1394 176.3888 40 E 4.8259 10.2882 121.0256 54.2926 33.2239 177.8214 41 R 3.8406 8.4701 119.7483 59.5883 30.0854 179.1821 42 R 3.9080 8.0079 117.2536 59.3618 30.0601 178.4280 43 D 4.3727 8.0142 118.6406 57.6371 40.7278 179.1887 44 L 3.9143 7.8444 118.5752 57.7889 41.5862 179.5842 45 K 4.2800 8.0692 119.8161 59.1095 31.7401 179.1837 46 D 4.4499 8.6672 119.3861 56.8487 40.8524 177.8819 47 L 4.0902 8.1404 117.6263 55.1362 41.7372 176.5180 48 G 4.2055 7.8385 107.6155 45.5742 0.0000 175.0604 49 V 4.0021 7.6009 119.8357 63.4452 32.0239 176.4577 50 T 4.4266 8.4636 112.9875 62.5331 70.8250 173.8015 51 K 4.0068 8.2584 121.6536 56.5364 31.7806 177.6954 52 V 3.6677 8.4546 124.3785 66.0460 31.6481 177.8066 53 G 4.1279 8.2559 104.6942 47.6576 0.0000 174.3867 54 H 4.5561 9.5085 117.9077 58.1923 29.3443 177.1837 55 M 4.0257 7.9356 119.9080 58.4374 31.8178 178.4793 56 K 4.2563 8.5536 118.7343 59.6793 32.2915 178.9271 57 R 3.8694 7.8287 118.2485 59.8457 29.8607 178.6491 58 I 3.7771 8.2690 119.4374 64.4450 37.1396 178.1852 59 L 4.0817 8.9069 120.9940 58.4013 41.4234 179.5674 60 C 4.3233 9.0301 116.7546 62.3921 27.8769 176.2428 61 G 3.9988 8.0883 106.7184 47.3548 0.0000 175.2552 62 I 4.0399 7.6720 121.3506 64.0960 37.4052 177.4725 63 K 3.8203 8.2911 118.7527 60.1032 31.9028 178.6152 64 E 4.0745 8.9502 119.3197 60.1042 29.3830 178.9593 65 L 4.0849 8.4888 120.1622 56.6928 41.6098 178.2508 66 S 4.1061 7.7908 115.1359 61.9848 63.2032 176.2441 67 R 3.8351 7.5271 121.1802 59.3485 30.0868 177.8234 68 S 4.5785 8.2175 117.5679 58.1273 63.1798 170.5579 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 T 8.17 4.44 4.34 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 0.00 0.00 0.00 1.26 0.00 0.00 0 R 8.82 4.53 0.00 2.14 1.94 0.00 3.40 0.00 0.00 3.31 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.87 0.00 1 P 0.00 4.07 0.00 2.18 2.04 0.00 3.71 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.11 0.00 2 V 7.76 2.00 1.25 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 -0.14 0.00 0.00 -1.03 0.00 0.00 3 H 7.94 4.78 0.00 3.02 3.26 0.00 5.74 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 L 10.82 4.65 0.00 1.75 1.70 1.02 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 5 W 8.24 4.46 0.00 3.56 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 6 G 8.85 4.12 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 0.00 7 T 8.55 3.89 4.29 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 0.00 0.00 0.00 1.24 0.00 0.00 8 E 8.13 4.13 0.00 2.08 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 9 E 8.13 3.56 0.00 2.08 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 2.28 2.09 0.00 10 V 7.76 3.66 2.43 0.00 0.00 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 0.00 0.00 1.39 0.00 0.00 11 A 7.63 3.96 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 12 A 7.54 3.72 1.07 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 0.00 0.00 0.00 0.00 0.00 13 W 7.42 4.34 0.00 3.22 3.63 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.07 3.34 0.00 1.80 1.65 0.36 0.24 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 15 E 8.14 4.09 0.00 2.00 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 2.25 2.29 0.00 16 H 8.38 4.44 0.00 3.15 3.22 0.00 5.71 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 L 6.83 4.26 0.00 1.23 1.34 -0.47 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 18 S 7.74 3.76 0.00 3.96 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 19 L 7.93 4.88 0.00 1.50 1.68 0.62 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 20 C 8.25 4.06 0.00 2.92 2.94 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 0.00 0.00 0.00 21 E 8.06 4.04 0.00 1.73 1.89 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 2.07 1.53 0.00 22 Y 7.85 4.74 0.00 3.05 2.97 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 0.00 0.00 0.00 23 K 8.27 4.06 0.00 1.88 1.91 0.00 1.65 0.00 0.00 1.69 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.59 7.81 24 D 8.49 4.50 0.00 2.83 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 25 I 7.94 3.83 1.97 0.00 0.00 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 1.88 1.38 1.08 0.00 0.00 26 F 8.54 4.05 0.00 3.43 3.36 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 27 T 7.30 4.21 4.63 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 28 R 8.23 4.04 0.00 2.02 1.96 0.00 3.19 0.00 0.00 3.19 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.88 0.00 29 H 8.95 4.19 0.00 2.96 3.29 0.00 6.00 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 D 8.24 4.38 0.00 2.67 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 31 I 7.45 3.99 2.15 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.43 0.99 0.00 0.00 32 R 8.13 4.43 0.00 1.83 1.90 0.00 3.36 0.00 0.00 3.40 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.65 0.00 33 G 9.34 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.11 4.19 0.00 4.04 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 35 G 7.51 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 36 L 7.64 3.93 0.00 1.72 1.52 0.62 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 37 L 7.34 3.84 0.00 1.80 1.58 0.73 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 38 H 8.23 4.84 0.00 2.97 3.26 0.00 5.87 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 L 8.05 4.23 0.00 1.67 1.64 1.06 0.91 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 40 E 10.29 4.83 0.00 2.04 1.80 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 2.21 2.49 0.00 41 R 8.47 3.84 0.00 1.86 1.98 0.00 3.14 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.79 0.00 42 R 8.01 3.91 0.00 1.85 1.97 0.00 3.15 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.73 0.00 43 D 8.01 4.37 0.00 2.77 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 44 L 7.84 3.91 0.00 1.88 1.74 0.97 0.87 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 45 K 8.07 4.28 0.00 1.97 1.87 0.00 1.68 0.00 0.00 1.75 0.00 0.00 2.95 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.48 1.52 7.81 46 D 8.67 4.45 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 47 L 8.14 4.09 0.00 1.72 1.57 -0.11 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 0.00 0.00 0.00 0.00 48 G 7.84 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.60 4.00 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 0.86 0.00 0.00 0.64 0.00 0.00 50 T 8.46 4.43 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 1.32 0.00 0.00 51 K 8.26 4.01 0.00 1.63 1.65 0.00 1.64 0.00 0.00 1.68 0.00 0.00 2.87 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.50 1.45 7.81 52 V 8.45 3.67 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 0.90 0.00 0.00 0.94 0.00 0.00 53 G 8.26 4.13 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 0.00 0.00 0.00 0.00 0.00 0.00 54 H 9.51 4.56 0.00 3.37 3.21 0.00 5.65 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 M 7.94 4.03 0.00 2.08 2.23 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 2.70 2.65 0.00 56 K 8.55 4.26 0.00 1.82 1.88 0.00 1.70 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.61 7.81 57 R 7.83 3.87 0.00 2.01 2.06 0.00 2.95 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.65 0.00 58 I 8.27 3.78 2.10 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 1.34 1.08 1.30 0.00 0.00 59 L 8.91 4.08 0.00 1.76 1.77 0.95 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 60 C 9.03 4.32 0.00 2.97 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 61 G 8.09 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.67 4.04 2.10 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.17 0.80 0.00 0.00 63 K 8.29 3.82 0.00 1.93 1.84 0.00 1.71 0.00 0.00 1.65 0.00 0.00 2.92 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.53 7.81 64 E 8.95 4.07 0.00 2.19 2.10 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 2.37 2.49 0.00 65 L 8.49 4.08 0.00 1.50 1.37 0.19 0.84 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 66 S 7.79 4.11 0.00 3.89 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 67 R 7.53 3.84 0.00 2.10 2.03 0.00 3.13 0.00 0.00 3.26 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.56 0.00 68 S 8.22 4.58 0.00 3.68 4.01 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 0.00 0.00 0.00