NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 554 K 3.9311 8.4145 122.1160 54.4243 32.7850 175.5865 555 M 4.2340 8.1980 123.9072 51.3642 31.9402 171.1285 556 W 4.6881 9.4004 125.9139 55.3461 31.3450 175.6336 557 K 4.8001 9.3702 120.6700 53.5933 34.7057 174.3599 558 P 4.5865 0.0000 0.0000 64.5384 31.6913 176.8236 559 G 4.0555 9.4239 111.7509 45.2019 0.0000 173.7886 560 D 4.6281 7.9792 120.5015 54.5018 41.8161 175.9479 561 E 4.7983 8.8341 122.5675 56.6328 30.8819 175.2900 562 C 4.6942 8.8192 116.7107 57.8297 33.9606 171.9999 563 F 5.5736 9.1655 117.6710 55.9223 40.9108 175.3072 564 A 5.4569 9.3718 124.6119 49.8945 22.4666 174.8379 565 L 4.0182 8.6508 124.0522 54.9156 43.0542 175.5405 566 Y 4.6467 9.1112 128.8413 55.9351 39.5499 176.2225 567 W 4.1139 8.1978 124.1806 59.4427 28.3928 177.0354 568 E 3.2033 5.9000 118.7917 57.5520 28.9623 176.5227 569 D 4.7432 7.4673 113.9101 51.8967 40.3532 174.9342 570 N 4.0904 7.7272 115.3916 54.8007 37.0128 173.9220 571 K 4.6378 7.7115 115.0845 54.5202 35.9785 175.8646 572 F 5.1442 8.5807 121.6557 56.9936 40.0329 174.7967 573 Y 5.1368 9.1983 120.2870 55.7647 42.4310 175.2339 574 R 4.6372 9.0680 120.0809 56.9263 31.3854 175.7987 575 A 5.0265 9.1412 124.3945 50.6338 23.7305 174.0597 576 E 4.9166 8.7370 119.2797 54.0928 33.0928 175.1469 577 V 3.7781 8.8413 127.6325 63.4749 31.9778 175.9591 578 E 4.2608 9.3583 127.2938 57.8452 31.3390 176.2627 579 A 4.6315 7.6682 117.8749 50.8512 22.7429 175.0713 580 L 4.8949 8.3573 120.4025 52.9594 43.8926 176.1786 581 H 4.4170 9.0013 124.6264 55.9085 30.5169 176.5312 582 S 4.1675 8.4626 119.1972 61.4763 63.0086 175.8978 583 S 4.1356 7.9751 115.7757 59.6508 62.7074 175.2427 584 G 3.9932 8.2079 107.7640 45.8482 0.0000 173.6909 585 M 4.7204 7.9003 118.7637 55.2929 34.5344 175.4288 586 T 5.2478 7.8639 107.5446 59.7584 73.1753 172.5066 587 A 5.1897 8.9906 123.2622 50.0630 23.0534 175.2426 588 V 4.4589 8.6339 120.7032 62.3311 33.0157 175.5431 589 V 4.8092 8.9704 120.9568 59.3293 35.6323 174.2523 590 K 4.4486 8.4682 124.6545 54.4293 34.4207 175.1434 591 F 4.6364 9.0320 127.5174 57.3018 39.4365 176.6340 592 I 3.6553 8.7490 125.8773 64.6824 37.0736 177.6183 593 D 4.2991 8.0802 117.8175 56.1697 40.9204 176.6493 594 Y 4.3431 8.0360 114.9851 57.2132 39.8583 176.9040 595 G 3.8700 8.9058 106.7894 45.1410 0.0000 172.7752 596 N 5.0056 7.7873 117.1219 52.1158 39.7246 173.3673 597 Y 5.4486 8.7047 116.2774 56.5834 41.3504 175.0832 598 E 4.9577 9.1547 120.8191 54.8500 34.7895 173.9043 599 E 4.7938 8.8439 124.0124 55.6996 30.6111 175.6555 600 V 4.6103 8.9673 126.6317 60.5688 35.4349 174.9049 601 L 4.5230 8.4701 125.7337 54.6969 42.5315 178.4495 602 L 3.9349 8.8983 123.2620 57.8641 41.7297 179.6725 603 S 4.3844 8.1717 111.5275 60.4448 63.2207 174.1966 604 N 5.1387 8.5335 118.7530 53.0187 39.6775 173.8996 605 I 5.1096 7.8103 119.6667 59.4395 39.8225 175.2266 606 K 5.1301 9.3176 126.1188 53.7230 35.6949 174.2444 607 P 5.0515 0.0000 0.0000 62.7797 32.4969 176.4084 608 I 3.9926 8.1794 120.3971 61.8033 37.1433 176.0936 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 554 K 8.41 3.93 0.00 1.79 1.71 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 555 M 8.20 4.23 0.00 2.11 1.90 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.19 0.00 556 W 9.40 4.69 0.00 3.32 3.17 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 0.00 0.00 0.00 0.00 557 K 9.37 4.80 0.00 1.94 1.71 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.89 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.37 1.53 7.81 558 P 0.00 4.59 0.00 2.07 2.25 0.00 3.70 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.14 0.00 559 G 9.42 4.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 560 D 7.98 4.63 0.00 3.07 3.01 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 0.00 561 E 8.83 4.80 0.00 1.82 1.79 0.00 0.00 0.00 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 2.22 0.00 562 C 8.82 4.69 0.00 2.96 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 0.00 563 F 9.17 5.57 0.00 3.05 3.13 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 0.00 564 A 9.37 5.46 1.15 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 0.00 565 L 8.65 4.02 0.00 0.90 1.41 0.08 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 566 Y 9.11 4.65 0.00 2.75 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 0.00 567 W 8.20 4.11 0.00 3.40 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 0.00 568 E 5.90 3.20 0.00 1.16 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.71 0.00 569 D 7.47 4.74 0.00 2.73 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 0.00 570 N 7.73 4.09 0.00 2.84 2.86 0.00 0.00 6.71 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 571 K 7.71 4.64 0.00 1.67 1.27 0.00 1.85 0.00 0.00 1.58 0.00 0.00 2.90 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.27 1.57 7.81 572 F 8.58 5.14 0.00 2.77 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 573 Y 9.20 5.14 0.00 3.25 3.13 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 0.00 574 R 9.07 4.64 0.00 1.93 1.94 0.00 3.21 0.00 0.00 2.91 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.70 0.00 575 A 9.14 5.03 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 576 E 8.74 4.92 0.00 2.09 1.67 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 0.00 2.24 2.34 0.00 577 V 8.84 3.78 2.28 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 0.90 0.00 0.00 0.67 0.00 0.00 578 E 9.36 4.26 0.00 2.04 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 2.53 2.77 0.00 579 A 7.67 4.63 1.22 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 0.00 0.00 580 L 8.36 4.89 0.00 1.57 1.65 1.06 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 581 H 9.00 4.42 0.00 3.27 3.23 0.00 5.59 0.00 0.00 0.00 0.00 6.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 582 S 8.46 4.17 0.00 3.97 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 0.00 583 S 7.98 4.14 0.00 4.08 4.03 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 0.00 0.00 0.00 584 G 8.21 3.99 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 0.00 585 M 7.90 4.72 0.00 1.95 2.10 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 2.61 2.62 0.00 586 T 7.86 5.25 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 1.17 0.00 0.00 587 A 8.99 5.19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 588 V 8.63 4.46 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 1.07 0.00 0.00 0.96 0.00 0.00 589 V 8.97 4.81 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.49 0.00 0.00 590 K 8.47 4.45 0.00 1.21 1.39 0.00 1.44 0.00 0.00 1.29 0.00 0.00 2.87 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.05 0.62 7.81 591 F 9.03 4.64 0.00 3.26 3.08 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 0.00 592 I 8.75 3.66 1.91 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.72 0.89 0.00 0.00 593 D 8.08 4.30 0.00 1.58 2.05 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 0.00 594 Y 8.04 4.34 0.00 3.04 2.86 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 0.00 0.00 0.00 595 G 8.91 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 0.00 596 N 7.79 5.01 0.00 2.92 3.01 0.00 0.00 5.95 7.57 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 0.00 597 Y 8.70 5.45 0.00 2.88 2.93 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 0.00 0.00 0.00 598 E 9.15 4.96 0.00 2.26 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 2.79 3.06 0.00 599 E 8.84 4.79 0.00 1.99 1.84 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 2.23 2.28 0.00 600 V 8.97 4.61 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 0.96 0.00 0.00 1.04 0.00 0.00 601 L 8.47 4.52 0.00 1.77 1.60 0.93 0.68 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 0.00 602 L 8.90 3.93 0.00 1.76 1.85 1.06 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 603 S 8.17 4.38 0.00 4.05 4.07 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 0.00 604 N 8.53 5.14 0.00 2.85 2.87 0.00 0.00 6.61 7.52 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 0.00 605 I 7.81 5.11 1.60 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.51 -0.15 0.00 0.00 606 K 9.32 5.13 0.00 1.82 1.80 0.00 1.73 0.00 0.00 1.84 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.40 1.17 7.81 607 P 0.00 5.05 0.00 2.11 1.99 0.00 3.95 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.01 0.00 608 I 8.18 3.99 1.82 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.63 0.90 0.00 0.00