This file is a supplement to a neuraminidase paper at http://nativeproteins.blogspot.com COMPND ?? REMARK File generated by Swiss-PdbViewer 3.70b15 REMARK http://www.expasy.org/spdbv/ REMARK Rotamers for N2 chain A, to reduce apparent clashes. ATOM 424 N ASP 147 2.883 -3.767 27.295 1.00 99.99 ATOM 425 CA ASP 147 2.214 -2.565 26.860 1.00 99.99 ATOM 426 C ASP 147 3.005 -1.277 26.952 1.00 99.99 ATOM 427 O ASP 147 2.491 -0.181 27.219 1.00 99.99 ATOM 428 CB ASP 147 0.961 -2.337 27.698 1.00 99.99 ATOM 429 CG ASP 147 1.354 -2.119 29.157 1.00 99.99 ATOM 430 OD1 ASP 147 1.597 -3.145 29.847 1.00 99.99 ATOM 431 OD2 ASP 147 1.410 -0.929 29.567 1.00 99.99 ATOM 446 N HIS 150 2.800 2.701 24.574 1.00 33.18 ATOM 447 CA HIS 150 2.336 4.012 24.948 1.00 33.07 ATOM 448 C HIS 150 3.491 4.938 25.189 1.00 33.04 ATOM 449 O HIS 150 4.447 4.714 25.920 1.00 32.44 ATOM 450 CB HIS 150 1.508 3.924 26.225 1.00 99.99 ATOM 451 CG HIS 150 2.287 3.578 27.470 1.00 99.99 ATOM 452 ND1 HIS 150 2.706 2.280 27.739 1.00 99.99 ATOM 453 CD2 HIS 150 2.718 4.348 28.505 1.00 99.99 ATOM 454 CE1 HIS 150 3.358 2.292 28.887 1.00 99.99 ATOM 455 NE2 HIS 150 3.374 3.514 29.357 1.00 99.99 ATOM 464 N ARG 152 3.353 7.958 26.663 1.00 31.18 ATOM 465 CA ARG 152 3.425 8.822 27.827 1.00 29.86 ATOM 466 C ARG 152 2.878 8.162 29.072 1.00 28.14 ATOM 467 O ARG 152 1.733 7.722 29.046 1.00 28.86 ATOM 468 CB ARG 152 2.618 10.092 27.581 1.00 99.99 ATOM 469 CG ARG 152 2.739 11.015 28.788 1.00 99.99 ATOM 470 CD ARG 152 1.893 12.263 28.562 1.00 99.99 ATOM 471 NE ARG 152 0.527 11.903 28.119 1.00 99.99 ATOM 472 CZ ARG 152 -0.425 11.505 28.958 1.00 99.99 ATOM 473 NH1 ARG 152 -0.213 11.400 30.266 1.00 99.99 ATOM 474 NH2 ARG 152 -1.619 11.207 28.451 1.00 99.99 ATOM 671 N TRP 178 8.665 12.419 29.245 1.00 17.31 ATOM 672 CA TRP 178 8.138 11.536 28.216 1.00 17.39 ATOM 673 C TRP 178 8.428 12.283 26.904 1.00 16.65 ATOM 674 O TRP 178 7.918 11.908 25.865 1.00 18.04 ATOM 675 CB TRP 178 6.644 11.319 28.434 1.00 99.99 ATOM 676 CG TRP 178 5.888 12.529 28.927 1.00 99.99 ATOM 677 CD1 TRP 178 5.611 12.842 30.200 1.00 99.99 ATOM 678 CD2 TRP 178 5.331 13.559 28.160 1.00 99.99 ATOM 679 NE1 TRP 178 4.881 14.072 30.179 1.00 99.99 ATOM 680 CE2 TRP 178 4.738 14.461 28.937 1.00 99.99 ATOM 681 CE3 TRP 178 5.328 13.732 26.770 1.00 99.99 ATOM 682 CZ2 TRP 178 4.091 15.607 28.462 1.00 99.99 ATOM 683 CZ3 TRP 178 4.680 14.880 26.269 1.00 99.99 ATOM 684 CH2 TRP 178 4.088 15.778 27.082 1.00 99.99 ATOM 823 N ASP 198 -1.333 15.237 29.694 1.00 27.85 ATOM 824 CA ASP 198 -1.332 15.648 28.291 1.00 29.00 ATOM 825 C ASP 198 -1.822 17.071 28.125 1.00 29.47 ATOM 826 O ASP 198 -1.133 18.006 27.694 1.00 29.97 ATOM 827 CB ASP 198 -2.244 14.733 27.482 1.00 99.99 ATOM 828 CG ASP 198 -3.545 14.502 28.246 1.00 99.99 ATOM 829 OD1 ASP 198 -3.476 13.832 29.312 1.00 99.99 ATOM 830 OD2 ASP 198 -4.596 15.000 27.761 1.00 99.99 ATOM 1762 N LEU 321 13.280 14.674 -3.519 1.00 26.91 ATOM 1763 CA LEU 321 13.395 13.326 -2.995 1.00 28.43 ATOM 1764 C LEU 321 12.681 13.232 -1.669 1.00 29.57 ATOM 1765 O LEU 321 12.241 12.123 -1.410 1.00 33.85 ATOM 1766 CB LEU 321 14.865 12.969 -2.799 1.00 99.99 ATOM 1767 CG LEU 321 15.517 12.730 -4.157 1.00 99.99 ATOM 1768 CD1 LEU 321 15.381 13.985 -5.012 1.00 99.99 ATOM 1769 CD2 LEU 321 16.992 12.403 -3.962 1.00 99.99 ATOM 1830 N ASP 330 9.496 8.285 -5.197 1.00 47.16 ATOM 1831 CA ASP 330 10.250 9.275 -5.925 1.00 46.97 ATOM 1832 C ASP 330 9.759 9.723 -7.266 1.00 47.09 ATOM 1833 O ASP 330 10.131 10.804 -7.689 1.00 46.03 ATOM 1834 CB ASP 330 11.659 8.759 -6.194 1.00 99.99 ATOM 1835 CG ASP 330 12.543 9.910 -6.668 1.00 99.99 ATOM 1836 OD1 ASP 330 12.909 10.749 -5.803 1.00 99.99 ATOM 1837 OD2 ASP 330 12.842 9.940 -7.893 1.00 99.99 ATOM 1838 N ARG 331 8.961 8.920 -7.964 1.00 48.03 ATOM 1839 CA ARG 331 8.454 9.323 -9.268 1.00 48.77 ATOM 1840 C ARG 331 7.426 10.416 -9.065 1.00 45.66 ATOM 1841 O ARG 331 7.517 11.481 -9.669 1.00 44.61 ATOM 1842 CB ARG 331 7.810 8.130 -9.965 1.00 99.99 ATOM 1843 CG ARG 331 6.539 7.730 -9.223 1.00 99.99 ATOM 1844 CD ARG 331 5.755 6.727 -10.061 1.00 99.99 ATOM 1845 NE ARG 331 4.575 6.226 -9.321 1.00 99.99 ATOM 1846 CZ ARG 331 3.778 5.269 -9.789 1.00 99.99 ATOM 1847 NH1 ARG 331 3.989 4.691 -10.970 1.00 99.99 ATOM 1848 NH2 ARG 331 2.746 4.894 -9.041 1.00 99.99 ATOM 1923 N ASN 342 1.481 18.233 0.463 1.00 33.06 ATOM 1924 CA ASN 342 0.197 17.554 0.505 1.00 35.50 ATOM 1925 C ASN 342 0.155 16.152 -0.062 1.00 35.57 ATOM 1926 O ASN 342 -0.918 15.568 -0.251 1.00 36.64 ATOM 1927 CB ASN 342 -0.836 18.349 -0.287 1.00 99.99 ATOM 1928 CG ASN 342 -0.520 18.331 -1.775 1.00 99.99 ATOM 1929 OD1 ASN 342 -0.239 19.371 -2.366 1.00 99.99 ATOM 1930 ND2 ASN 342 -0.568 17.142 -2.381 1.00 99.99 ATOM 2627 N LYS 431 3.684 -2.248 17.847 1.00 41.64 ATOM 2628 CA LYS 431 2.664 -3.141 17.311 1.00 43.06 ATOM 2629 C LYS 431 3.062 -4.045 16.163 1.00 42.27 ATOM 2630 O LYS 431 2.460 -5.108 16.007 1.00 41.17 ATOM 2631 CB LYS 431 1.485 -2.327 16.788 1.00 99.99 ATOM 2632 CG LYS 431 0.363 -3.269 16.367 1.00 99.99 ATOM 2633 CD LYS 431 -0.834 -2.453 15.890 1.00 99.99 ATOM 2634 CE LYS 431 -1.833 -3.373 15.196 1.00 99.99 ATOM 2635 NZ LYS 431 -2.986 -2.588 14.736 1.00 99.99 ATOM 2817 N THR 455 30.592 -0.833 2.190 1.00 17.83 ATOM 2818 CA THR 455 29.187 -1.150 2.272 1.00 20.87 ATOM 2819 C THR 455 28.850 -2.050 3.484 1.00 22.86 ATOM 2820 O THR 455 29.741 -2.632 4.139 1.00 23.62 ATOM 2821 CB THR 455 28.747 -1.886 1.011 1.00 99.99 ATOM 2822 OG1 THR 455 27.349 -2.175 1.092 1.00 99.99 ATOM 2823 CG2 THR 455 29.529 -3.190 0.885 1.00 99.99 REMARK Rotamers for N9 chain A, to reduce apparent clashes. ATOM 428 N ASN 146 4.521 -5.292 29.048 1.00 99.99 ATOM 429 CA ASN 146 3.296 -5.413 28.297 1.00 99.99 ATOM 430 C ASN 146 2.630 -4.052 28.244 1.00 99.99 ATOM 431 O ASN 146 2.244 -3.509 29.260 1.00 99.99 ATOM 432 CB ASN 146 2.369 -6.417 28.974 1.00 99.99 ATOM 433 CG ASN 146 2.753 -7.846 28.619 1.00 99.99 ATOM 434 OD1 ASN 146 2.729 -8.226 27.450 1.00 99.99 ATOM 435 ND2 ASN 146 3.111 -8.638 29.633 1.00 99.99 ATOM 455 N HIS 150 2.620 2.370 24.206 1.00 99.99 ATOM 456 CA HIS 150 2.111 3.705 24.568 1.00 99.99 ATOM 457 C HIS 150 3.230 4.704 24.848 1.00 99.99 ATOM 458 O HIS 150 4.167 4.397 25.593 1.00 99.99 ATOM 459 CB HIS 150 1.250 3.609 25.823 1.00 99.99 ATOM 460 CG HIS 150 0.405 4.826 26.114 1.00 99.99 ATOM 461 ND1 HIS 150 0.872 5.878 26.893 1.00 99.99 ATOM 462 CD2 HIS 150 -0.859 5.154 25.733 1.00 99.99 ATOM 463 CE1 HIS 150 -0.083 6.786 26.966 1.00 99.99 ATOM 464 NE2 HIS 150 -1.120 6.372 26.281 1.00 99.99 ATOM 473 N ARG 152 3.117 7.907 26.479 1.00 99.99 ATOM 474 CA ARG 152 3.119 8.737 27.669 1.00 99.99 ATOM 475 C ARG 152 2.562 8.084 28.895 1.00 99.99 ATOM 476 O ARG 152 1.442 7.617 28.865 1.00 99.99 ATOM 477 CB ARG 152 2.284 9.990 27.429 1.00 99.99 ATOM 478 CG ARG 152 2.332 10.879 28.666 1.00 99.99 ATOM 479 CD ARG 152 1.457 12.108 28.443 1.00 99.99 ATOM 480 NE ARG 152 0.121 11.722 27.938 1.00 99.99 ATOM 481 CZ ARG 152 -0.850 11.272 28.728 1.00 99.99 ATOM 482 NH1 ARG 152 -0.685 11.133 30.040 1.00 99.99 ATOM 483 NH2 ARG 152 -2.014 10.954 28.167 1.00 99.99 ATOM 1982 N ASN 345 -0.660 12.442 4.769 1.00 99.99 ATOM 1983 CA ASN 345 -1.088 13.375 5.809 1.00 99.99 ATOM 1984 C ASN 345 -1.014 12.770 7.183 1.00 99.99 ATOM 1985 O ASN 345 -1.042 11.554 7.331 1.00 99.99 ATOM 1986 CB ASN 345 -2.531 13.801 5.562 1.00 99.99 ATOM 1987 CG ASN 345 -3.465 12.599 5.552 1.00 99.99 ATOM 1988 OD1 ASN 345 -4.227 12.394 6.494 1.00 99.99 ATOM 1989 ND2 ASN 345 -3.400 11.801 4.484 1.00 99.99 ATOM 2718 N TRP 437 4.398 -8.430 23.342 1.00 99.99 ATOM 2719 CA TRP 437 3.520 -7.365 23.809 1.00 99.99 ATOM 2720 C TRP 437 4.206 -6.049 24.130 1.00 99.99 ATOM 2721 O TRP 437 3.564 -5.102 24.597 1.00 99.99 ATOM 2722 CB TRP 437 2.812 -7.800 25.088 1.00 99.99 ATOM 2723 CG TRP 437 1.773 -8.881 24.907 1.00 99.99 ATOM 2724 CD1 TRP 437 1.793 -10.114 25.431 1.00 99.99 ATOM 2725 CD2 TRP 437 0.589 -8.810 24.162 1.00 99.99 ATOM 2726 NE1 TRP 437 0.606 -10.776 24.987 1.00 99.99 ATOM 2727 CE2 TRP 437 -0.082 -9.956 24.231 1.00 99.99 ATOM 2728 CE3 TRP 437 0.073 -7.749 23.409 1.00 99.99 ATOM 2729 CZ2 TRP 437 -1.303 -10.196 23.591 1.00 99.99 ATOM 2730 CZ3 TRP 437 -1.157 -7.966 22.756 1.00 99.99 ATOM 2731 CH2 TRP 437 -1.816 -9.141 22.843 1.00 99.99 ATOM 2859 N GLN 455 30.949 -0.069 3.091 1.00 99.99 ATOM 2860 CA GLN 455 29.749 -0.071 3.925 1.00 99.99 ATOM 2861 C GLN 455 29.302 -1.457 4.414 1.00 99.99 ATOM 2862 O GLN 455 29.581 -2.488 3.793 1.00 99.99 ATOM 2863 CB GLN 455 28.575 0.512 3.146 1.00 99.99 ATOM 2864 CG GLN 455 27.379 -0.427 3.247 1.00 99.99 ATOM 2865 CD GLN 455 27.609 -1.697 2.443 1.00 99.99 ATOM 2866 OE1 GLN 455 28.657 -1.861 1.821 1.00 99.99 ATOM 2867 NE2 GLN 455 26.625 -2.601 2.456 1.00 99.99 REMARK Coordinates of disaccharide fitted into channel REMARK connecting catalytic cleft to exterior. REMARK The same coordinates fit both N2 and N9. HETATM 53 C1 MAN 502D -8.556 10.739 14.082 0.00 83.18 HETATM 54 C2 MAN 502D -7.725 9.560 13.564 0.00 83.75 HETATM 55 C3 MAN 502D -6.281 9.652 14.063 0.00 84.56 HETATM 56 C4 MAN 502D -5.664 11.025 13.763 0.00 85.40 HETATM 57 C5 MAN 502D -6.612 12.225 14.071 0.00 84.61 HETATM 58 C6 MAN 502D -6.196 13.534 13.345 0.00 84.35 HETATM 59 O1 MAN 502D -8.605 10.733 15.523 0.00 81.91 HETATM 60 O2 MAN 502D -7.701 9.503 12.164 0.00 83.63 HETATM 61 O3 MAN 502D -5.522 8.655 13.381 0.00 84.39 HETATM 62 O4 MAN 502D -4.486 11.192 14.592 0.00 87.72 HETATM 63 O5 MAN 502D -7.958 11.949 13.627 0.00 83.78 HETATM 64 O6 MAN 502D -5.080 14.200 13.911 0.00 84.20 HETATM 65 C1 NAG 502E -3.173 10.954 14.068 0.00 90.16 HETATM 66 C2 NAG 502E -2.924 11.786 12.756 0.00 90.82 HETATM 67 C3 NAG 502E -1.495 12.313 12.717 0.00 91.72 HETATM 68 C4 NAG 502E -1.283 13.126 13.990 0.00 92.72 HETATM 69 C5 NAG 502E -1.072 12.032 15.109 0.00 92.39 HETATM 70 C6 NAG 502E -0.852 12.555 16.561 0.00 92.52 HETATM 71 C7 NAG 502E -3.802 11.347 10.495 0.00 90.16 HETATM 72 C8 NAG 502E -3.959 10.329 9.375 0.00 90.02 HETATM 73 N NAG 502E -3.154 10.940 11.588 0.00 90.40 HETATM 74 O3 NAG 502E -1.241 13.092 11.562 0.00 91.60 HETATM 75 O4 NAG 502E -0.190 14.097 13.765 0.00 94.29 HETATM 76 O5 NAG 502E -2.234 11.156 15.175 0.00 91.28 HETATM 77 O6 NAG 502E 0.514 12.859 16.853 0.00 92.79 HETATM 78 O7 NAG 502E -4.301 12.466 10.408 0.00 90.02