USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN : amide:sc= -4.62! K(o=-4.6!,f=-0.29) USER MOD Single : A 535 HIS : no HD1:sc= -11.1! C(o=-11!,f=-10!) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -120:sc= -0.0543 (180deg=-0.53) USER MOD Single : A 543 GLN : amide:sc= -2.41! K(o=-2.4!,f=-1.8) USER MOD Single : A 546 GLN : amide:sc= -0.0667 X(o=-0.067,f=-0.45) USER MOD Single : A 548 THR OG1 : rot 180:sc= -0.0225 USER MOD Single : A 551 GLN : amide:sc= -5.63! C(o=-5.6!,f=-12!) USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 561 GLN : amide:sc= -1.63 K(o=-1.6,f=0.17) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ -161:sc= -0.535 (180deg=-0.861) USER MOD Single : A 569 GLN : amide:sc= -0.903 K(o=-0.9,f=-3.6!) USER MOD Single : A 571 GLN : amide:sc= 0.3 K(o=0.3,f=-0.67) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 8.055 -10.464 -7.004 1.00 0.00 N ATOM 19 CA MET A 530 6.831 -9.690 -7.124 1.00 0.00 C ATOM 20 C MET A 530 7.054 -8.442 -7.981 1.00 0.00 C ATOM 21 O MET A 530 7.721 -7.502 -7.553 1.00 0.00 O ATOM 22 CB MET A 530 6.351 -9.275 -5.732 1.00 0.00 C ATOM 23 CG MET A 530 5.150 -10.116 -5.293 1.00 0.00 C ATOM 24 SD MET A 530 5.691 -11.452 -4.241 1.00 0.00 S ATOM 25 CE MET A 530 4.146 -12.318 -4.021 1.00 0.00 C ATOM 0 HA MET A 530 6.076 -10.310 -7.608 1.00 0.00 H new ATOM 0 HB2 MET A 530 7.163 -9.391 -5.014 1.00 0.00 H new ATOM 0 HB3 MET A 530 6.078 -8.220 -5.737 1.00 0.00 H new ATOM 0 HG2 MET A 530 4.433 -9.491 -4.761 1.00 0.00 H new ATOM 0 HG3 MET A 530 4.637 -10.516 -6.167 1.00 0.00 H new ATOM 0 HE1 MET A 530 4.304 -13.188 -3.383 1.00 0.00 H new ATOM 0 HE2 MET A 530 3.419 -11.653 -3.554 1.00 0.00 H new ATOM 0 HE3 MET A 530 3.770 -12.643 -4.991 1.00 0.00 H new ATOM 35 N THR A 531 6.481 -8.474 -9.175 1.00 0.00 N ATOM 36 CA THR A 531 6.608 -7.357 -10.096 1.00 0.00 C ATOM 37 C THR A 531 6.457 -6.030 -9.349 1.00 0.00 C ATOM 38 O THR A 531 5.980 -6.003 -8.215 1.00 0.00 O ATOM 39 CB THR A 531 5.580 -7.546 -11.213 1.00 0.00 C ATOM 40 OG1 THR A 531 4.324 -7.476 -10.544 1.00 0.00 O ATOM 41 CG2 THR A 531 5.610 -8.957 -11.804 1.00 0.00 C ATOM 0 H THR A 531 5.928 -9.256 -9.526 1.00 0.00 H new ATOM 0 HA THR A 531 7.599 -7.328 -10.548 1.00 0.00 H new ATOM 0 HB THR A 531 5.764 -6.818 -12.003 1.00 0.00 H new ATOM 0 HG1 THR A 531 3.600 -7.587 -11.195 1.00 0.00 H new ATOM 0 HG21 THR A 531 4.861 -9.037 -12.592 1.00 0.00 H new ATOM 0 HG22 THR A 531 6.598 -9.156 -12.220 1.00 0.00 H new ATOM 0 HG23 THR A 531 5.392 -9.684 -11.021 1.00 0.00 H new ATOM 49 N PRO A 532 6.883 -4.934 -10.032 1.00 0.00 N ATOM 50 CA PRO A 532 6.800 -3.608 -9.445 1.00 0.00 C ATOM 51 C PRO A 532 5.358 -3.095 -9.453 1.00 0.00 C ATOM 52 O PRO A 532 5.029 -2.147 -8.741 1.00 0.00 O ATOM 53 CB PRO A 532 7.740 -2.750 -10.277 1.00 0.00 C ATOM 54 CG PRO A 532 7.957 -3.509 -11.576 1.00 0.00 C ATOM 55 CD PRO A 532 7.453 -4.929 -11.376 1.00 0.00 C ATOM 0 HA PRO A 532 7.093 -3.593 -8.395 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.308 -1.768 -10.466 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.684 -2.588 -9.757 1.00 0.00 H new ATOM 0 HG2 PRO A 532 7.423 -3.026 -12.394 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.014 -3.513 -11.844 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.706 -5.193 -12.124 1.00 0.00 H new ATOM 0 HD3 PRO A 532 8.263 -5.653 -11.465 1.00 0.00 H new ATOM 63 N GLN A 533 4.537 -3.744 -10.265 1.00 0.00 N ATOM 64 CA GLN A 533 3.138 -3.365 -10.374 1.00 0.00 C ATOM 65 C GLN A 533 2.385 -3.741 -9.096 1.00 0.00 C ATOM 66 O GLN A 533 1.532 -2.988 -8.630 1.00 0.00 O ATOM 67 CB GLN A 533 2.490 -4.009 -11.601 1.00 0.00 C ATOM 68 CG GLN A 533 0.964 -3.961 -11.504 1.00 0.00 C ATOM 69 CD GLN A 533 0.384 -5.362 -11.300 1.00 0.00 C ATOM 70 OE1 GLN A 533 -0.663 -5.711 -11.821 1.00 0.00 O ATOM 71 NE2 GLN A 533 1.120 -6.144 -10.514 1.00 0.00 N ATOM 0 H GLN A 533 4.813 -4.530 -10.854 1.00 0.00 H new ATOM 0 HA GLN A 533 3.083 -2.284 -10.500 1.00 0.00 H new ATOM 0 HB2 GLN A 533 2.817 -3.492 -12.503 1.00 0.00 H new ATOM 0 HB3 GLN A 533 2.820 -5.044 -11.690 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.669 -3.317 -10.676 1.00 0.00 H new ATOM 0 HG3 GLN A 533 0.552 -3.521 -12.412 1.00 0.00 H new ATOM 0 HE21 GLN A 533 1.987 -5.790 -10.110 1.00 0.00 H new ATOM 0 HE22 GLN A 533 0.817 -7.098 -10.316 1.00 0.00 H new ATOM 80 N ASP A 534 2.729 -4.905 -8.565 1.00 0.00 N ATOM 81 CA ASP A 534 2.096 -5.390 -7.350 1.00 0.00 C ATOM 82 C ASP A 534 2.423 -4.440 -6.196 1.00 0.00 C ATOM 83 O ASP A 534 1.538 -4.060 -5.431 1.00 0.00 O ATOM 84 CB ASP A 534 2.612 -6.781 -6.978 1.00 0.00 C ATOM 85 CG ASP A 534 1.759 -7.535 -5.956 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.574 -7.775 -6.272 1.00 0.00 O ATOM 87 OD2 ASP A 534 2.311 -7.854 -4.881 1.00 0.00 O ATOM 0 H ASP A 534 3.438 -5.527 -8.954 1.00 0.00 H new ATOM 0 HA ASP A 534 1.021 -5.439 -7.526 1.00 0.00 H new ATOM 0 HB2 ASP A 534 2.680 -7.381 -7.885 1.00 0.00 H new ATOM 0 HB3 ASP A 534 3.623 -6.683 -6.583 1.00 0.00 H new ATOM 92 N HIS A 535 3.696 -4.083 -6.108 1.00 0.00 N ATOM 93 CA HIS A 535 4.151 -3.185 -5.060 1.00 0.00 C ATOM 94 C HIS A 535 3.636 -1.771 -5.338 1.00 0.00 C ATOM 95 O HIS A 535 3.476 -0.972 -4.416 1.00 0.00 O ATOM 96 CB HIS A 535 5.673 -3.244 -4.916 1.00 0.00 C ATOM 97 CG HIS A 535 6.209 -4.627 -4.629 1.00 0.00 C ATOM 98 ND1 HIS A 535 5.437 -5.628 -4.067 1.00 0.00 N ATOM 99 CD2 HIS A 535 7.446 -5.163 -4.834 1.00 0.00 C ATOM 100 CE1 HIS A 535 6.186 -6.714 -3.942 1.00 0.00 C ATOM 101 NE2 HIS A 535 7.431 -6.423 -4.418 1.00 0.00 N ATOM 0 H HIS A 535 4.427 -4.399 -6.745 1.00 0.00 H new ATOM 0 HA HIS A 535 3.742 -3.502 -4.101 1.00 0.00 H new ATOM 0 HB2 HIS A 535 6.129 -2.872 -5.833 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.978 -2.573 -4.113 1.00 0.00 H new ATOM 0 HD2 HIS A 535 8.294 -4.649 -5.262 1.00 0.00 H new ATOM 0 HE1 HIS A 535 5.867 -7.662 -3.535 1.00 0.00 H new ATOM 0 HE2 HIS A 535 8.221 -7.068 -4.449 1.00 0.00 H new ATOM 109 N GLU A 536 3.391 -1.504 -6.612 1.00 0.00 N ATOM 110 CA GLU A 536 2.898 -0.201 -7.023 1.00 0.00 C ATOM 111 C GLU A 536 1.385 -0.116 -6.816 1.00 0.00 C ATOM 112 O GLU A 536 0.764 0.890 -7.154 1.00 0.00 O ATOM 113 CB GLU A 536 3.270 0.093 -8.478 1.00 0.00 C ATOM 114 CG GLU A 536 4.635 0.778 -8.567 1.00 0.00 C ATOM 115 CD GLU A 536 4.778 1.545 -9.883 1.00 0.00 C ATOM 116 OE1 GLU A 536 3.743 2.067 -10.351 1.00 0.00 O ATOM 117 OE2 GLU A 536 5.919 1.593 -10.392 1.00 0.00 O ATOM 0 H GLU A 536 3.525 -2.169 -7.374 1.00 0.00 H new ATOM 0 HA GLU A 536 3.373 0.558 -6.401 1.00 0.00 H new ATOM 0 HB2 GLU A 536 3.288 -0.836 -9.048 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.509 0.730 -8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 536 4.758 1.462 -7.728 1.00 0.00 H new ATOM 0 HG3 GLU A 536 5.426 0.032 -8.489 1.00 0.00 H new ATOM 124 N LYS A 537 0.835 -1.187 -6.261 1.00 0.00 N ATOM 125 CA LYS A 537 -0.594 -1.246 -6.005 1.00 0.00 C ATOM 126 C LYS A 537 -0.972 -0.165 -4.991 1.00 0.00 C ATOM 127 O LYS A 537 -2.125 0.259 -4.930 1.00 0.00 O ATOM 128 CB LYS A 537 -1.004 -2.658 -5.580 1.00 0.00 C ATOM 129 CG LYS A 537 -0.931 -3.628 -6.761 1.00 0.00 C ATOM 130 CD LYS A 537 -1.533 -4.986 -6.392 1.00 0.00 C ATOM 131 CE LYS A 537 -2.802 -5.261 -7.203 1.00 0.00 C ATOM 132 NZ LYS A 537 -2.800 -6.651 -7.711 1.00 0.00 N ATOM 0 H LYS A 537 1.353 -2.020 -5.982 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.153 -1.037 -6.917 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.351 -3.005 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.018 -2.642 -5.180 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -1.465 -3.209 -7.614 1.00 0.00 H new ATOM 0 HG3 LYS A 537 0.107 -3.757 -7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -0.802 -5.774 -6.575 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -1.765 -5.008 -5.327 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -3.682 -5.096 -6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.866 -4.562 -8.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -3.667 -6.822 -8.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -1.971 -6.796 -8.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -2.761 -7.313 -6.910 1.00 0.00 H new ATOM 146 N ALA A 538 0.022 0.252 -4.220 1.00 0.00 N ATOM 147 CA ALA A 538 -0.191 1.276 -3.211 1.00 0.00 C ATOM 148 C ALA A 538 -0.522 2.602 -3.899 1.00 0.00 C ATOM 149 O ALA A 538 -1.252 3.425 -3.350 1.00 0.00 O ATOM 150 CB ALA A 538 1.046 1.376 -2.316 1.00 0.00 C ATOM 0 H ALA A 538 0.977 -0.101 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 538 -1.035 1.016 -2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 538 0.886 2.144 -1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.221 0.417 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 538 1.913 1.638 -2.922 1.00 0.00 H new ATOM 156 N ALA A 539 0.032 2.768 -5.092 1.00 0.00 N ATOM 157 CA ALA A 539 -0.196 3.979 -5.860 1.00 0.00 C ATOM 158 C ALA A 539 -1.701 4.204 -6.017 1.00 0.00 C ATOM 159 O ALA A 539 -2.161 5.344 -6.061 1.00 0.00 O ATOM 160 CB ALA A 539 0.521 3.872 -7.207 1.00 0.00 C ATOM 0 H ALA A 539 0.638 2.084 -5.545 1.00 0.00 H new ATOM 0 HA ALA A 539 0.214 4.845 -5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 539 0.350 4.781 -7.784 1.00 0.00 H new ATOM 0 HB2 ALA A 539 1.591 3.744 -7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 539 0.134 3.015 -7.758 1.00 0.00 H new ATOM 166 N LEU A 540 -2.427 3.098 -6.097 1.00 0.00 N ATOM 167 CA LEU A 540 -3.870 3.160 -6.248 1.00 0.00 C ATOM 168 C LEU A 540 -4.489 3.731 -4.971 1.00 0.00 C ATOM 169 O LEU A 540 -5.523 4.395 -5.021 1.00 0.00 O ATOM 170 CB LEU A 540 -4.427 1.790 -6.642 1.00 0.00 C ATOM 171 CG LEU A 540 -5.837 1.470 -6.141 1.00 0.00 C ATOM 172 CD1 LEU A 540 -6.836 2.533 -6.600 1.00 0.00 C ATOM 173 CD2 LEU A 540 -6.262 0.062 -6.563 1.00 0.00 C ATOM 0 H LEU A 540 -2.042 2.154 -6.060 1.00 0.00 H new ATOM 0 HA LEU A 540 -4.139 3.834 -7.061 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -4.424 1.718 -7.730 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.748 1.023 -6.270 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.825 1.489 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -7.830 2.282 -6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -6.538 3.505 -6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.853 2.571 -7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -7.268 -0.140 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -6.253 -0.010 -7.651 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.569 -0.668 -6.145 1.00 0.00 H new ATOM 185 N ILE A 541 -3.829 3.452 -3.856 1.00 0.00 N ATOM 186 CA ILE A 541 -4.301 3.930 -2.568 1.00 0.00 C ATOM 187 C ILE A 541 -3.409 5.081 -2.098 1.00 0.00 C ATOM 188 O ILE A 541 -3.564 5.575 -0.982 1.00 0.00 O ATOM 189 CB ILE A 541 -4.392 2.775 -1.568 1.00 0.00 C ATOM 190 CG1 ILE A 541 -5.687 1.983 -1.762 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.237 3.279 -0.132 1.00 0.00 C ATOM 192 CD1 ILE A 541 -5.416 0.477 -1.746 1.00 0.00 C ATOM 0 H ILE A 541 -2.971 2.901 -3.818 1.00 0.00 H new ATOM 0 HA ILE A 541 -5.313 4.325 -2.656 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.565 2.091 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -6.395 2.237 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -6.150 2.263 -2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.306 2.438 0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.267 3.763 -0.019 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.028 3.996 0.089 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -6.353 -0.063 -1.886 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -4.727 0.223 -2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -4.975 0.197 -0.789 1.00 0.00 H new ATOM 204 N MET A 542 -2.495 5.474 -2.972 1.00 0.00 N ATOM 205 CA MET A 542 -1.578 6.557 -2.661 1.00 0.00 C ATOM 206 C MET A 542 -2.324 7.887 -2.532 1.00 0.00 C ATOM 207 O MET A 542 -1.932 8.750 -1.748 1.00 0.00 O ATOM 208 CB MET A 542 -0.524 6.668 -3.764 1.00 0.00 C ATOM 209 CG MET A 542 0.779 5.983 -3.347 1.00 0.00 C ATOM 210 SD MET A 542 2.092 6.435 -4.470 1.00 0.00 S ATOM 211 CE MET A 542 2.407 8.104 -3.922 1.00 0.00 C ATOM 0 H MET A 542 -2.370 5.062 -3.896 1.00 0.00 H new ATOM 0 HA MET A 542 -1.097 6.337 -1.708 1.00 0.00 H new ATOM 0 HB2 MET A 542 -0.901 6.213 -4.680 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.333 7.718 -3.985 1.00 0.00 H new ATOM 0 HG2 MET A 542 1.043 6.273 -2.330 1.00 0.00 H new ATOM 0 HG3 MET A 542 0.647 4.901 -3.346 1.00 0.00 H new ATOM 0 HE1 MET A 542 2.237 8.796 -4.747 1.00 0.00 H new ATOM 0 HE2 MET A 542 1.736 8.349 -3.099 1.00 0.00 H new ATOM 0 HE3 MET A 542 3.440 8.187 -3.585 1.00 0.00 H new ATOM 221 N GLN A 543 -3.387 8.011 -3.314 1.00 0.00 N ATOM 222 CA GLN A 543 -4.191 9.220 -3.298 1.00 0.00 C ATOM 223 C GLN A 543 -4.797 9.436 -1.910 1.00 0.00 C ATOM 224 O GLN A 543 -4.852 10.564 -1.421 1.00 0.00 O ATOM 225 CB GLN A 543 -5.282 9.168 -4.370 1.00 0.00 C ATOM 226 CG GLN A 543 -4.730 8.622 -5.688 1.00 0.00 C ATOM 227 CD GLN A 543 -5.430 7.319 -6.079 1.00 0.00 C ATOM 228 OE1 GLN A 543 -6.642 7.247 -6.198 1.00 0.00 O ATOM 229 NE2 GLN A 543 -4.602 6.296 -6.271 1.00 0.00 N ATOM 0 H GLN A 543 -3.710 7.293 -3.963 1.00 0.00 H new ATOM 0 HA GLN A 543 -3.543 10.066 -3.526 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -6.104 8.539 -4.027 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -5.689 10.167 -4.528 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -4.865 9.362 -6.477 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -3.658 8.449 -5.593 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -3.597 6.425 -6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -4.972 5.383 -6.535 1.00 0.00 H new ATOM 238 N VAL A 544 -5.236 8.338 -1.313 1.00 0.00 N ATOM 239 CA VAL A 544 -5.835 8.393 0.010 1.00 0.00 C ATOM 240 C VAL A 544 -4.749 8.691 1.045 1.00 0.00 C ATOM 241 O VAL A 544 -4.954 9.499 1.950 1.00 0.00 O ATOM 242 CB VAL A 544 -6.593 7.095 0.295 1.00 0.00 C ATOM 243 CG1 VAL A 544 -7.136 7.081 1.726 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.717 6.882 -0.720 1.00 0.00 C ATOM 0 H VAL A 544 -5.189 7.404 -1.721 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.566 9.200 0.065 1.00 0.00 H new ATOM 0 HB VAL A 544 -5.891 6.268 0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -7.671 6.148 1.903 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -6.308 7.164 2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -7.817 7.921 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.240 5.952 -0.494 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.418 7.715 -0.666 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -7.295 6.827 -1.724 1.00 0.00 H new ATOM 254 N LEU A 545 -3.617 8.023 0.877 1.00 0.00 N ATOM 255 CA LEU A 545 -2.498 8.206 1.786 1.00 0.00 C ATOM 256 C LEU A 545 -1.535 9.242 1.201 1.00 0.00 C ATOM 257 O LEU A 545 -0.361 9.278 1.564 1.00 0.00 O ATOM 258 CB LEU A 545 -1.838 6.863 2.101 1.00 0.00 C ATOM 259 CG LEU A 545 -1.966 6.375 3.546 1.00 0.00 C ATOM 260 CD1 LEU A 545 -2.967 5.222 3.648 1.00 0.00 C ATOM 261 CD2 LEU A 545 -0.599 6.000 4.121 1.00 0.00 C ATOM 0 H LEU A 545 -3.451 7.354 0.125 1.00 0.00 H new ATOM 0 HA LEU A 545 -2.845 8.597 2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.267 6.107 1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -0.779 6.935 1.855 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.355 7.194 4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -3.039 4.894 4.685 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -3.945 5.558 3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -2.630 4.392 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -0.718 5.657 5.149 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -0.158 5.204 3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 545 0.055 6.872 4.103 1.00 0.00 H new ATOM 273 N GLN A 546 -2.069 10.059 0.305 1.00 0.00 N ATOM 274 CA GLN A 546 -1.272 11.093 -0.334 1.00 0.00 C ATOM 275 C GLN A 546 -1.279 12.367 0.513 1.00 0.00 C ATOM 276 O GLN A 546 -0.519 13.297 0.247 1.00 0.00 O ATOM 277 CB GLN A 546 -1.774 11.374 -1.752 1.00 0.00 C ATOM 278 CG GLN A 546 -0.768 10.886 -2.796 1.00 0.00 C ATOM 279 CD GLN A 546 -0.391 12.011 -3.762 1.00 0.00 C ATOM 280 OE1 GLN A 546 -0.203 13.155 -3.380 1.00 0.00 O ATOM 281 NE2 GLN A 546 -0.291 11.625 -5.030 1.00 0.00 N ATOM 0 H GLN A 546 -3.044 10.026 0.006 1.00 0.00 H new ATOM 0 HA GLN A 546 -0.245 10.737 -0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -2.733 10.880 -1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -1.943 12.444 -1.877 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.127 10.515 -2.298 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -1.193 10.051 -3.353 1.00 0.00 H new ATOM 0 HE21 GLN A 546 -0.462 10.651 -5.282 1.00 0.00 H new ATOM 0 HE22 GLN A 546 -0.044 12.302 -5.751 1.00 0.00 H new ATOM 290 N LEU A 547 -2.145 12.369 1.515 1.00 0.00 N ATOM 291 CA LEU A 547 -2.260 13.514 2.403 1.00 0.00 C ATOM 292 C LEU A 547 -0.864 14.068 2.698 1.00 0.00 C ATOM 293 O LEU A 547 -0.704 15.264 2.934 1.00 0.00 O ATOM 294 CB LEU A 547 -3.052 13.142 3.657 1.00 0.00 C ATOM 295 CG LEU A 547 -3.598 14.313 4.477 1.00 0.00 C ATOM 296 CD1 LEU A 547 -2.461 15.115 5.113 1.00 0.00 C ATOM 297 CD2 LEU A 547 -4.518 15.194 3.630 1.00 0.00 C ATOM 0 H LEU A 547 -2.774 11.596 1.732 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.825 14.313 1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.889 12.511 3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.412 12.540 4.302 1.00 0.00 H new ATOM 0 HG LEU A 547 -4.200 13.909 5.291 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -2.877 15.941 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -1.883 14.467 5.772 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -1.812 15.509 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -4.892 16.018 4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -3.961 15.592 2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -5.357 14.601 3.267 1.00 0.00 H new ATOM 309 N THR A 548 0.110 13.170 2.675 1.00 0.00 N ATOM 310 CA THR A 548 1.487 13.554 2.938 1.00 0.00 C ATOM 311 C THR A 548 2.407 13.026 1.835 1.00 0.00 C ATOM 312 O THR A 548 3.159 13.790 1.231 1.00 0.00 O ATOM 313 CB THR A 548 1.860 13.050 4.333 1.00 0.00 C ATOM 314 OG1 THR A 548 0.810 13.530 5.168 1.00 0.00 O ATOM 315 CG2 THR A 548 3.116 13.729 4.884 1.00 0.00 C ATOM 0 H THR A 548 -0.027 12.178 2.479 1.00 0.00 H new ATOM 0 HA THR A 548 1.605 14.638 2.926 1.00 0.00 H new ATOM 0 HB THR A 548 2.016 11.972 4.300 1.00 0.00 H new ATOM 0 HG1 THR A 548 0.972 13.247 6.092 1.00 0.00 H new ATOM 0 HG21 THR A 548 3.337 13.335 5.876 1.00 0.00 H new ATOM 0 HG22 THR A 548 3.957 13.532 4.220 1.00 0.00 H new ATOM 0 HG23 THR A 548 2.950 14.804 4.949 1.00 0.00 H new ATOM 323 N ALA A 549 2.317 11.724 1.606 1.00 0.00 N ATOM 324 CA ALA A 549 3.132 11.086 0.586 1.00 0.00 C ATOM 325 C ALA A 549 4.474 10.677 1.195 1.00 0.00 C ATOM 326 O ALA A 549 5.052 9.662 0.807 1.00 0.00 O ATOM 327 CB ALA A 549 3.296 12.034 -0.604 1.00 0.00 C ATOM 0 H ALA A 549 1.692 11.094 2.109 1.00 0.00 H new ATOM 0 HA ALA A 549 2.648 10.182 0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 549 3.907 11.555 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 549 2.316 12.271 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 549 3.782 12.952 -0.274 1.00 0.00 H new ATOM 333 N ASP A 550 4.932 11.487 2.138 1.00 0.00 N ATOM 334 CA ASP A 550 6.196 11.222 2.804 1.00 0.00 C ATOM 335 C ASP A 550 6.127 9.858 3.494 1.00 0.00 C ATOM 336 O ASP A 550 7.108 9.115 3.507 1.00 0.00 O ATOM 337 CB ASP A 550 6.487 12.277 3.873 1.00 0.00 C ATOM 338 CG ASP A 550 7.959 12.674 4.005 1.00 0.00 C ATOM 339 OD1 ASP A 550 8.806 11.763 3.881 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.204 13.880 4.227 1.00 0.00 O ATOM 0 H ASP A 550 4.450 12.328 2.457 1.00 0.00 H new ATOM 0 HA ASP A 550 6.985 11.243 2.052 1.00 0.00 H new ATOM 0 HB2 ASP A 550 5.904 13.170 3.649 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.139 11.903 4.836 1.00 0.00 H new ATOM 345 N GLN A 551 4.960 9.569 4.051 1.00 0.00 N ATOM 346 CA GLN A 551 4.751 8.308 4.741 1.00 0.00 C ATOM 347 C GLN A 551 4.929 7.137 3.771 1.00 0.00 C ATOM 348 O GLN A 551 5.587 6.151 4.098 1.00 0.00 O ATOM 349 CB GLN A 551 3.373 8.267 5.403 1.00 0.00 C ATOM 350 CG GLN A 551 2.263 8.491 4.374 1.00 0.00 C ATOM 351 CD GLN A 551 0.995 9.027 5.043 1.00 0.00 C ATOM 352 OE1 GLN A 551 -0.090 8.490 4.895 1.00 0.00 O ATOM 353 NE2 GLN A 551 1.193 10.114 5.784 1.00 0.00 N ATOM 0 H GLN A 551 4.149 10.187 4.038 1.00 0.00 H new ATOM 0 HA GLN A 551 5.499 8.219 5.529 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.230 7.304 5.894 1.00 0.00 H new ATOM 0 HB3 GLN A 551 3.315 9.031 6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 551 2.603 9.195 3.614 1.00 0.00 H new ATOM 0 HG3 GLN A 551 2.041 7.554 3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.128 10.513 5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 551 0.409 10.549 6.271 1.00 0.00 H new ATOM 362 N ILE A 552 4.330 7.285 2.599 1.00 0.00 N ATOM 363 CA ILE A 552 4.414 6.253 1.580 1.00 0.00 C ATOM 364 C ILE A 552 5.805 6.284 0.942 1.00 0.00 C ATOM 365 O ILE A 552 6.397 5.237 0.684 1.00 0.00 O ATOM 366 CB ILE A 552 3.272 6.400 0.573 1.00 0.00 C ATOM 367 CG1 ILE A 552 1.937 6.623 1.286 1.00 0.00 C ATOM 368 CG2 ILE A 552 3.221 5.201 -0.377 1.00 0.00 C ATOM 369 CD1 ILE A 552 1.590 5.435 2.186 1.00 0.00 C ATOM 0 H ILE A 552 3.784 8.104 2.332 1.00 0.00 H new ATOM 0 HA ILE A 552 4.289 5.266 2.026 1.00 0.00 H new ATOM 0 HB ILE A 552 3.464 7.285 -0.034 1.00 0.00 H new ATOM 0 HG12 ILE A 552 1.987 7.533 1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.147 6.768 0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 552 2.400 5.331 -1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 552 4.161 5.129 -0.923 1.00 0.00 H new ATOM 0 HG23 ILE A 552 3.065 4.288 0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 552 0.636 5.620 2.681 1.00 0.00 H new ATOM 0 HD12 ILE A 552 1.516 4.530 1.582 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.370 5.308 2.937 1.00 0.00 H new ATOM 381 N ALA A 553 6.285 7.496 0.705 1.00 0.00 N ATOM 382 CA ALA A 553 7.595 7.677 0.102 1.00 0.00 C ATOM 383 C ALA A 553 8.666 7.128 1.046 1.00 0.00 C ATOM 384 O ALA A 553 9.767 6.790 0.612 1.00 0.00 O ATOM 385 CB ALA A 553 7.807 9.157 -0.224 1.00 0.00 C ATOM 0 H ALA A 553 5.791 8.362 0.919 1.00 0.00 H new ATOM 0 HA ALA A 553 7.667 7.124 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 553 8.789 9.293 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 553 7.038 9.490 -0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 553 7.745 9.744 0.692 1.00 0.00 H new ATOM 391 N MET A 554 8.307 7.056 2.319 1.00 0.00 N ATOM 392 CA MET A 554 9.225 6.554 3.328 1.00 0.00 C ATOM 393 C MET A 554 9.121 5.033 3.455 1.00 0.00 C ATOM 394 O MET A 554 9.888 4.415 4.192 1.00 0.00 O ATOM 395 CB MET A 554 8.905 7.203 4.677 1.00 0.00 C ATOM 396 CG MET A 554 9.399 8.650 4.720 1.00 0.00 C ATOM 397 SD MET A 554 10.883 8.760 5.705 1.00 0.00 S ATOM 398 CE MET A 554 11.400 10.421 5.303 1.00 0.00 C ATOM 0 H MET A 554 7.393 7.337 2.675 1.00 0.00 H new ATOM 0 HA MET A 554 10.242 6.806 3.026 1.00 0.00 H new ATOM 0 HB2 MET A 554 7.829 7.177 4.851 1.00 0.00 H new ATOM 0 HB3 MET A 554 9.372 6.632 5.479 1.00 0.00 H new ATOM 0 HG2 MET A 554 9.597 9.005 3.709 1.00 0.00 H new ATOM 0 HG3 MET A 554 8.626 9.294 5.139 1.00 0.00 H new ATOM 0 HE1 MET A 554 12.320 10.655 5.838 1.00 0.00 H new ATOM 0 HE2 MET A 554 11.574 10.498 4.230 1.00 0.00 H new ATOM 0 HE3 MET A 554 10.621 11.125 5.596 1.00 0.00 H new ATOM 408 N LEU A 555 8.167 4.474 2.726 1.00 0.00 N ATOM 409 CA LEU A 555 7.953 3.037 2.748 1.00 0.00 C ATOM 410 C LEU A 555 8.920 2.367 1.771 1.00 0.00 C ATOM 411 O LEU A 555 9.169 2.885 0.683 1.00 0.00 O ATOM 412 CB LEU A 555 6.482 2.710 2.479 1.00 0.00 C ATOM 413 CG LEU A 555 5.513 2.987 3.630 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.066 3.017 3.132 1.00 0.00 C ATOM 415 CD2 LEU A 555 5.707 1.980 4.765 1.00 0.00 C ATOM 0 H LEU A 555 7.533 4.990 2.116 1.00 0.00 H new ATOM 0 HA LEU A 555 8.169 2.635 3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.156 3.282 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.407 1.656 2.213 1.00 0.00 H new ATOM 0 HG LEU A 555 5.736 3.974 4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 555 3.397 3.216 3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 555 3.955 3.802 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 555 3.814 2.054 2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.006 2.200 5.570 1.00 0.00 H new ATOM 0 HD22 LEU A 555 5.527 0.972 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 555 6.727 2.050 5.143 1.00 0.00 H new ATOM 427 N PRO A 556 9.454 1.194 2.204 1.00 0.00 N ATOM 428 CA PRO A 556 10.389 0.447 1.380 1.00 0.00 C ATOM 429 C PRO A 556 9.664 -0.266 0.237 1.00 0.00 C ATOM 430 O PRO A 556 8.437 -0.234 0.160 1.00 0.00 O ATOM 431 CB PRO A 556 11.078 -0.513 2.337 1.00 0.00 C ATOM 432 CG PRO A 556 10.182 -0.594 3.562 1.00 0.00 C ATOM 433 CD PRO A 556 9.183 0.549 3.486 1.00 0.00 C ATOM 0 HA PRO A 556 11.119 1.088 0.886 1.00 0.00 H new ATOM 0 HB2 PRO A 556 11.206 -1.495 1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 556 12.072 -0.153 2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.664 -1.552 3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.775 -0.523 4.474 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.158 0.183 3.536 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.314 1.245 4.315 1.00 0.00 H new ATOM 441 N PRO A 557 10.475 -0.909 -0.646 1.00 0.00 N ATOM 442 CA PRO A 557 9.924 -1.628 -1.782 1.00 0.00 C ATOM 443 C PRO A 557 9.297 -2.952 -1.340 1.00 0.00 C ATOM 444 O PRO A 557 9.940 -3.751 -0.661 1.00 0.00 O ATOM 445 CB PRO A 557 11.093 -1.813 -2.735 1.00 0.00 C ATOM 446 CG PRO A 557 12.347 -1.606 -1.902 1.00 0.00 C ATOM 447 CD PRO A 557 11.932 -0.967 -0.587 1.00 0.00 C ATOM 0 HA PRO A 557 9.113 -1.087 -2.269 1.00 0.00 H new ATOM 0 HB2 PRO A 557 11.080 -2.808 -3.181 1.00 0.00 H new ATOM 0 HB3 PRO A 557 11.046 -1.096 -3.555 1.00 0.00 H new ATOM 0 HG2 PRO A 557 12.848 -2.557 -1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 557 13.055 -0.967 -2.430 1.00 0.00 H new ATOM 0 HD2 PRO A 557 12.271 -1.558 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 557 12.364 0.028 -0.477 1.00 0.00 H new ATOM 455 N GLU A 558 8.049 -3.143 -1.744 1.00 0.00 N ATOM 456 CA GLU A 558 7.328 -4.356 -1.398 1.00 0.00 C ATOM 457 C GLU A 558 6.509 -4.142 -0.124 1.00 0.00 C ATOM 458 O GLU A 558 5.611 -4.927 0.180 1.00 0.00 O ATOM 459 CB GLU A 558 8.288 -5.538 -1.241 1.00 0.00 C ATOM 460 CG GLU A 558 7.562 -6.866 -1.464 1.00 0.00 C ATOM 461 CD GLU A 558 7.767 -7.809 -0.276 1.00 0.00 C ATOM 462 OE1 GLU A 558 7.774 -7.294 0.863 1.00 0.00 O ATOM 463 OE2 GLU A 558 7.913 -9.024 -0.535 1.00 0.00 O ATOM 0 H GLU A 558 7.519 -2.478 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 558 6.642 -4.592 -2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.107 -5.443 -1.954 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.729 -5.523 -0.244 1.00 0.00 H new ATOM 0 HG2 GLU A 558 6.497 -6.683 -1.608 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.930 -7.338 -2.375 1.00 0.00 H new ATOM 470 N GLN A 559 6.847 -3.076 0.587 1.00 0.00 N ATOM 471 CA GLN A 559 6.153 -2.749 1.821 1.00 0.00 C ATOM 472 C GLN A 559 4.987 -1.799 1.539 1.00 0.00 C ATOM 473 O GLN A 559 3.978 -1.824 2.241 1.00 0.00 O ATOM 474 CB GLN A 559 7.115 -2.147 2.847 1.00 0.00 C ATOM 475 CG GLN A 559 7.536 -3.192 3.882 1.00 0.00 C ATOM 476 CD GLN A 559 7.101 -2.776 5.289 1.00 0.00 C ATOM 477 OE1 GLN A 559 7.760 -2.005 5.968 1.00 0.00 O ATOM 478 NE2 GLN A 559 5.959 -3.329 5.687 1.00 0.00 N ATOM 0 H GLN A 559 7.592 -2.428 0.332 1.00 0.00 H new ATOM 0 HA GLN A 559 5.751 -3.670 2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.997 -1.757 2.339 1.00 0.00 H new ATOM 0 HB3 GLN A 559 6.638 -1.305 3.348 1.00 0.00 H new ATOM 0 HG2 GLN A 559 7.094 -4.156 3.631 1.00 0.00 H new ATOM 0 HG3 GLN A 559 8.618 -3.321 3.855 1.00 0.00 H new ATOM 0 HE21 GLN A 559 5.458 -3.966 5.068 1.00 0.00 H new ATOM 0 HE22 GLN A 559 5.584 -3.116 6.611 1.00 0.00 H new ATOM 487 N ARG A 560 5.165 -0.985 0.509 1.00 0.00 N ATOM 488 CA ARG A 560 4.140 -0.029 0.126 1.00 0.00 C ATOM 489 C ARG A 560 2.783 -0.725 0.005 1.00 0.00 C ATOM 490 O ARG A 560 1.829 -0.355 0.687 1.00 0.00 O ATOM 491 CB ARG A 560 4.483 0.641 -1.207 1.00 0.00 C ATOM 492 CG ARG A 560 5.781 1.444 -1.099 1.00 0.00 C ATOM 493 CD ARG A 560 5.659 2.783 -1.828 1.00 0.00 C ATOM 494 NE ARG A 560 4.837 2.623 -3.048 1.00 0.00 N ATOM 495 CZ ARG A 560 4.439 3.639 -3.826 1.00 0.00 C ATOM 496 NH1 ARG A 560 4.786 4.896 -3.515 1.00 0.00 N ATOM 497 NH2 ARG A 560 3.695 3.399 -4.914 1.00 0.00 N ATOM 0 H ARG A 560 6.003 -0.968 -0.072 1.00 0.00 H new ATOM 0 HA ARG A 560 4.092 0.735 0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 560 4.584 -0.117 -1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 560 3.668 1.299 -1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.019 1.618 -0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 560 6.605 0.869 -1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.207 3.525 -1.170 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.649 3.154 -2.093 1.00 0.00 H new ATOM 0 HE ARG A 560 4.555 1.679 -3.314 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.353 5.079 -2.687 1.00 0.00 H new ATOM 0 HH12 ARG A 560 4.483 5.670 -4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 560 3.431 2.443 -5.151 1.00 0.00 H new ATOM 0 HH22 ARG A 560 3.392 4.173 -5.506 1.00 0.00 H new ATOM 511 N GLN A 561 2.740 -1.720 -0.868 1.00 0.00 N ATOM 512 CA GLN A 561 1.516 -2.472 -1.087 1.00 0.00 C ATOM 513 C GLN A 561 0.792 -2.704 0.241 1.00 0.00 C ATOM 514 O GLN A 561 -0.437 -2.706 0.289 1.00 0.00 O ATOM 515 CB GLN A 561 1.805 -3.798 -1.793 1.00 0.00 C ATOM 516 CG GLN A 561 0.620 -4.756 -1.666 1.00 0.00 C ATOM 517 CD GLN A 561 0.805 -5.980 -2.566 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.461 -6.947 -2.216 1.00 0.00 O ATOM 519 NE2 GLN A 561 0.193 -5.883 -3.743 1.00 0.00 N ATOM 0 H GLN A 561 3.533 -2.023 -1.433 1.00 0.00 H new ATOM 0 HA GLN A 561 0.865 -1.888 -1.737 1.00 0.00 H new ATOM 0 HB2 GLN A 561 2.018 -3.615 -2.846 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.696 -4.256 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.515 -5.075 -0.629 1.00 0.00 H new ATOM 0 HG3 GLN A 561 -0.301 -4.239 -1.935 1.00 0.00 H new ATOM 0 HE21 GLN A 561 -0.341 -5.045 -3.973 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.257 -6.647 -4.416 1.00 0.00 H new ATOM 528 N SER A 562 1.584 -2.895 1.285 1.00 0.00 N ATOM 529 CA SER A 562 1.034 -3.128 2.610 1.00 0.00 C ATOM 530 C SER A 562 -0.118 -2.157 2.876 1.00 0.00 C ATOM 531 O SER A 562 -1.087 -2.506 3.548 1.00 0.00 O ATOM 532 CB SER A 562 2.111 -2.984 3.687 1.00 0.00 C ATOM 533 OG SER A 562 1.723 -3.596 4.914 1.00 0.00 O ATOM 0 H SER A 562 2.603 -2.893 1.241 1.00 0.00 H new ATOM 0 HA SER A 562 0.656 -4.149 2.649 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.039 -3.434 3.335 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.314 -1.927 3.857 1.00 0.00 H new ATOM 0 HG SER A 562 2.437 -3.484 5.576 1.00 0.00 H new ATOM 539 N ILE A 563 0.027 -0.956 2.336 1.00 0.00 N ATOM 540 CA ILE A 563 -0.989 0.069 2.507 1.00 0.00 C ATOM 541 C ILE A 563 -2.299 -0.407 1.876 1.00 0.00 C ATOM 542 O ILE A 563 -3.373 -0.214 2.444 1.00 0.00 O ATOM 543 CB ILE A 563 -0.495 1.410 1.960 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.909 2.562 2.878 1.00 0.00 C ATOM 545 CG2 ILE A 563 -0.970 1.624 0.522 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.450 2.309 4.316 1.00 0.00 C ATOM 0 H ILE A 563 0.833 -0.670 1.780 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.187 0.236 3.566 1.00 0.00 H new ATOM 0 HB ILE A 563 0.595 1.390 1.939 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -0.478 3.495 2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -1.992 2.680 2.854 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -0.605 2.584 0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -0.584 0.825 -0.111 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.060 1.615 0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -0.757 3.143 4.948 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -0.902 1.388 4.685 1.00 0.00 H new ATOM 0 HD13 ILE A 563 0.636 2.216 4.340 1.00 0.00 H new ATOM 558 N LEU A 564 -2.168 -1.021 0.709 1.00 0.00 N ATOM 559 CA LEU A 564 -3.328 -1.527 -0.006 1.00 0.00 C ATOM 560 C LEU A 564 -4.068 -2.532 0.879 1.00 0.00 C ATOM 561 O LEU A 564 -5.297 -2.558 0.900 1.00 0.00 O ATOM 562 CB LEU A 564 -2.915 -2.092 -1.366 1.00 0.00 C ATOM 563 CG LEU A 564 -3.906 -3.056 -2.021 1.00 0.00 C ATOM 564 CD1 LEU A 564 -3.591 -3.241 -3.506 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.947 -4.391 -1.273 1.00 0.00 C ATOM 0 H LEU A 564 -1.276 -1.180 0.241 1.00 0.00 H new ATOM 0 HA LEU A 564 -4.025 -0.718 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.746 -1.258 -2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.961 -2.607 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.902 -2.619 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -4.310 -3.931 -3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.653 -2.278 -4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -2.585 -3.646 -3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -4.659 -5.058 -1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.956 -4.846 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -4.255 -4.221 -0.241 1.00 0.00 H new ATOM 577 N ILE A 565 -3.288 -3.335 1.587 1.00 0.00 N ATOM 578 CA ILE A 565 -3.854 -4.340 2.471 1.00 0.00 C ATOM 579 C ILE A 565 -4.578 -3.647 3.627 1.00 0.00 C ATOM 580 O ILE A 565 -5.697 -4.020 3.976 1.00 0.00 O ATOM 581 CB ILE A 565 -2.774 -5.325 2.924 1.00 0.00 C ATOM 582 CG1 ILE A 565 -2.257 -6.153 1.746 1.00 0.00 C ATOM 583 CG2 ILE A 565 -3.281 -6.208 4.066 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.776 -6.492 1.922 1.00 0.00 C ATOM 0 H ILE A 565 -2.269 -3.310 1.567 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.596 -4.938 1.942 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.930 -4.752 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -2.836 -7.072 1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -2.399 -5.600 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.494 -6.899 4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.560 -5.582 4.913 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -4.150 -6.773 3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -0.434 -7.081 1.071 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -0.197 -5.571 1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -0.641 -7.066 2.838 1.00 0.00 H new ATOM 596 N LEU A 566 -3.910 -2.650 4.188 1.00 0.00 N ATOM 597 CA LEU A 566 -4.476 -1.901 5.297 1.00 0.00 C ATOM 598 C LEU A 566 -5.701 -1.125 4.811 1.00 0.00 C ATOM 599 O LEU A 566 -6.734 -1.107 5.478 1.00 0.00 O ATOM 600 CB LEU A 566 -3.408 -1.019 5.948 1.00 0.00 C ATOM 601 CG LEU A 566 -3.356 -1.047 7.477 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.727 -2.347 7.981 1.00 0.00 C ATOM 603 CD2 LEU A 566 -2.636 0.188 8.024 1.00 0.00 C ATOM 0 H LEU A 566 -2.982 -2.343 3.895 1.00 0.00 H new ATOM 0 HA LEU A 566 -4.818 -2.579 6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.433 -1.321 5.565 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -3.571 0.010 5.629 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.378 -1.017 7.854 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.702 -2.341 9.071 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -3.319 -3.195 7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.711 -2.433 7.596 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -2.613 0.143 9.113 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -1.616 0.214 7.640 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -3.165 1.087 7.709 1.00 0.00 H new ATOM 615 N LYS A 567 -5.546 -0.503 3.651 1.00 0.00 N ATOM 616 CA LYS A 567 -6.627 0.273 3.068 1.00 0.00 C ATOM 617 C LYS A 567 -7.745 -0.672 2.622 1.00 0.00 C ATOM 618 O LYS A 567 -8.924 -0.343 2.737 1.00 0.00 O ATOM 619 CB LYS A 567 -6.098 1.171 1.947 1.00 0.00 C ATOM 620 CG LYS A 567 -6.371 2.645 2.251 1.00 0.00 C ATOM 621 CD LYS A 567 -5.191 3.280 2.990 1.00 0.00 C ATOM 622 CE LYS A 567 -5.539 3.540 4.457 1.00 0.00 C ATOM 623 NZ LYS A 567 -6.682 4.475 4.561 1.00 0.00 N ATOM 0 H LYS A 567 -4.688 -0.521 3.100 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.055 0.947 3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.026 1.014 1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.570 0.897 1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.555 3.184 1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -7.274 2.734 2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -4.323 2.623 2.929 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -4.916 4.217 2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -5.785 2.600 4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -4.674 3.955 4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -6.705 4.890 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -6.576 5.232 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -7.569 3.960 4.386 1.00 0.00 H new ATOM 637 N GLU A 568 -7.334 -1.829 2.124 1.00 0.00 N ATOM 638 CA GLU A 568 -8.286 -2.825 1.661 1.00 0.00 C ATOM 639 C GLU A 568 -9.166 -3.297 2.820 1.00 0.00 C ATOM 640 O GLU A 568 -10.370 -3.486 2.653 1.00 0.00 O ATOM 641 CB GLU A 568 -7.568 -4.004 1.002 1.00 0.00 C ATOM 642 CG GLU A 568 -8.472 -5.238 0.951 1.00 0.00 C ATOM 643 CD GLU A 568 -8.360 -5.945 -0.401 1.00 0.00 C ATOM 644 OE1 GLU A 568 -8.908 -5.390 -1.378 1.00 0.00 O ATOM 645 OE2 GLU A 568 -7.730 -7.024 -0.426 1.00 0.00 O ATOM 0 H GLU A 568 -6.355 -2.099 2.031 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.927 -2.365 0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -7.263 -3.730 -0.008 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.659 -4.237 1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -8.198 -5.927 1.750 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -9.506 -4.943 1.126 1.00 0.00 H new ATOM 652 N GLN A 569 -8.530 -3.475 3.969 1.00 0.00 N ATOM 653 CA GLN A 569 -9.241 -3.922 5.156 1.00 0.00 C ATOM 654 C GLN A 569 -10.303 -2.896 5.556 1.00 0.00 C ATOM 655 O GLN A 569 -11.401 -3.264 5.970 1.00 0.00 O ATOM 656 CB GLN A 569 -8.270 -4.185 6.309 1.00 0.00 C ATOM 657 CG GLN A 569 -8.248 -5.669 6.679 1.00 0.00 C ATOM 658 CD GLN A 569 -7.807 -6.524 5.490 1.00 0.00 C ATOM 659 OE1 GLN A 569 -8.511 -6.675 4.505 1.00 0.00 O ATOM 660 NE2 GLN A 569 -6.604 -7.074 5.635 1.00 0.00 N ATOM 0 H GLN A 569 -7.531 -3.318 4.103 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.742 -4.862 4.924 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.268 -3.862 6.026 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.562 -3.594 7.177 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -7.570 -5.828 7.517 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -9.240 -5.980 7.007 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -6.066 -6.907 6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -6.220 -7.662 4.896 1.00 0.00 H new ATOM 669 N ILE A 570 -9.939 -1.630 5.419 1.00 0.00 N ATOM 670 CA ILE A 570 -10.847 -0.548 5.761 1.00 0.00 C ATOM 671 C ILE A 570 -12.108 -0.656 4.901 1.00 0.00 C ATOM 672 O ILE A 570 -13.213 -0.401 5.378 1.00 0.00 O ATOM 673 CB ILE A 570 -10.138 0.803 5.647 1.00 0.00 C ATOM 674 CG1 ILE A 570 -8.914 0.859 6.564 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.108 1.955 5.915 1.00 0.00 C ATOM 676 CD1 ILE A 570 -7.821 1.747 5.966 1.00 0.00 C ATOM 0 H ILE A 570 -9.027 -1.329 5.076 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.162 -0.629 6.801 1.00 0.00 H new ATOM 0 HB ILE A 570 -9.779 0.915 4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.205 1.243 7.542 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.525 -0.147 6.720 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -10.579 2.904 5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -11.920 1.924 5.188 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -11.518 1.859 6.921 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -6.963 1.770 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -7.515 1.347 4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -8.205 2.758 5.835 1.00 0.00 H new ATOM 688 N GLN A 571 -11.901 -1.033 3.648 1.00 0.00 N ATOM 689 CA GLN A 571 -13.007 -1.177 2.717 1.00 0.00 C ATOM 690 C GLN A 571 -13.973 -2.259 3.204 1.00 0.00 C ATOM 691 O GLN A 571 -15.187 -2.125 3.055 1.00 0.00 O ATOM 692 CB GLN A 571 -12.500 -1.490 1.307 1.00 0.00 C ATOM 693 CG GLN A 571 -11.492 -0.437 0.841 1.00 0.00 C ATOM 694 CD GLN A 571 -11.902 0.960 1.310 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.974 1.456 1.005 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.992 1.566 2.068 1.00 0.00 N ATOM 0 H GLN A 571 -10.983 -1.243 3.256 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.545 -0.230 2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -12.034 -2.475 1.294 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.341 -1.526 0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -10.503 -0.679 1.229 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -11.421 -0.453 -0.247 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.114 1.095 2.286 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -11.172 2.502 2.431 1.00 0.00 H new ATOM 705 N LYS A 572 -13.399 -3.306 3.777 1.00 0.00 N ATOM 706 CA LYS A 572 -14.194 -4.410 4.288 1.00 0.00 C ATOM 707 C LYS A 572 -15.007 -5.018 3.144 1.00 0.00 C ATOM 708 O LYS A 572 -15.133 -4.417 2.078 1.00 0.00 O ATOM 709 CB LYS A 572 -15.047 -3.953 5.473 1.00 0.00 C ATOM 710 CG LYS A 572 -14.484 -4.488 6.792 1.00 0.00 C ATOM 711 CD LYS A 572 -15.450 -4.222 7.948 1.00 0.00 C ATOM 712 CE LYS A 572 -14.783 -4.503 9.296 1.00 0.00 C ATOM 713 NZ LYS A 572 -15.710 -5.230 10.191 1.00 0.00 N ATOM 0 H LYS A 572 -12.392 -3.414 3.899 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.548 -5.198 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.081 -2.864 5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -16.072 -4.300 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.301 -5.559 6.706 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.524 -4.016 7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -15.787 -3.186 7.914 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -16.335 -4.849 7.839 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -13.878 -5.091 9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -14.480 -3.565 9.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -15.242 -5.413 11.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -16.562 -4.655 10.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -15.979 -6.134 9.752 1.00 0.00 H new