USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 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 Set 1.1: A 542 MET CE :methyl 154:sc= -9.26! (180deg=-12.6!) USER MOD Set 1.2: A 546 GLN : amide:sc= -17.4! C(o=-26!,f=-23!) USER MOD Set 1.3: A 548 THR OG1 : rot -6:sc= 0.281 USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 533 GLN : amide:sc= -7.01! C(o=-7!,f=-7.9!) USER MOD Single : A 535 HIS : no HD1:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 543 GLN : amide:sc= -2.44! K(o=-2.4!,f=-1.3) USER MOD Single : A 551 GLN : amide:sc= -2.74! C(o=-2.7!,f=-4.5!) USER MOD Single : A 554 MET CE :methyl -148:sc= -0.162 (180deg=-0.789) USER MOD Single : A 559 GLN : amide:sc= -0.366 K(o=-0.37,f=-2.1!) USER MOD Single : A 561 GLN : amide:sc= -2.68 K(o=-2.7,f=-4.5!) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ 147:sc= -0.672 (180deg=-1.49!) USER MOD Single : A 569 GLN : amide:sc= -1.65! K(o=-1.6!,f=0) USER MOD Single : A 571 GLN : amide:sc= -0.0823 K(o=-0.082,f=-1.9!) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 5.908 -10.540 -9.249 1.00 0.00 N ATOM 19 CA MET A 530 5.166 -9.395 -8.747 1.00 0.00 C ATOM 20 C MET A 530 5.810 -8.083 -9.200 1.00 0.00 C ATOM 21 O MET A 530 6.787 -7.629 -8.607 1.00 0.00 O ATOM 22 CB MET A 530 5.126 -9.443 -7.218 1.00 0.00 C ATOM 23 CG MET A 530 3.781 -9.976 -6.721 1.00 0.00 C ATOM 24 SD MET A 530 4.002 -11.572 -5.953 1.00 0.00 S ATOM 25 CE MET A 530 2.531 -12.401 -6.531 1.00 0.00 C ATOM 0 HA MET A 530 4.153 -9.438 -9.147 1.00 0.00 H new ATOM 0 HB2 MET A 530 5.931 -10.078 -6.849 1.00 0.00 H new ATOM 0 HB3 MET A 530 5.297 -8.445 -6.815 1.00 0.00 H new ATOM 0 HG2 MET A 530 3.345 -9.277 -6.007 1.00 0.00 H new ATOM 0 HG3 MET A 530 3.083 -10.058 -7.554 1.00 0.00 H new ATOM 0 HE1 MET A 530 2.510 -13.419 -6.141 1.00 0.00 H new ATOM 0 HE2 MET A 530 1.649 -11.861 -6.185 1.00 0.00 H new ATOM 0 HE3 MET A 530 2.534 -12.430 -7.621 1.00 0.00 H new ATOM 35 N THR A 531 5.236 -7.511 -10.248 1.00 0.00 N ATOM 36 CA THR A 531 5.742 -6.260 -10.788 1.00 0.00 C ATOM 37 C THR A 531 5.853 -5.209 -9.683 1.00 0.00 C ATOM 38 O THR A 531 5.320 -5.393 -8.590 1.00 0.00 O ATOM 39 CB THR A 531 4.826 -5.837 -11.939 1.00 0.00 C ATOM 40 OG1 THR A 531 3.554 -6.374 -11.586 1.00 0.00 O ATOM 41 CG2 THR A 531 5.175 -6.539 -13.253 1.00 0.00 C ATOM 0 H THR A 531 4.426 -7.890 -10.738 1.00 0.00 H new ATOM 0 HA THR A 531 6.751 -6.379 -11.183 1.00 0.00 H new ATOM 0 HB THR A 531 4.890 -4.758 -12.076 1.00 0.00 H new ATOM 0 HG1 THR A 531 2.899 -6.145 -12.278 1.00 0.00 H new ATOM 0 HG21 THR A 531 4.495 -6.203 -14.036 1.00 0.00 H new ATOM 0 HG22 THR A 531 6.200 -6.297 -13.534 1.00 0.00 H new ATOM 0 HG23 THR A 531 5.078 -7.617 -13.126 1.00 0.00 H new ATOM 49 N PRO A 532 6.568 -4.100 -10.014 1.00 0.00 N ATOM 50 CA PRO A 532 6.757 -3.019 -9.062 1.00 0.00 C ATOM 51 C PRO A 532 5.478 -2.192 -8.911 1.00 0.00 C ATOM 52 O PRO A 532 5.387 -1.338 -8.031 1.00 0.00 O ATOM 53 CB PRO A 532 7.925 -2.213 -9.607 1.00 0.00 C ATOM 54 CG PRO A 532 8.047 -2.596 -11.073 1.00 0.00 C ATOM 55 CD PRO A 532 7.214 -3.848 -11.299 1.00 0.00 C ATOM 0 HA PRO A 532 6.974 -3.378 -8.056 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.747 -1.143 -9.496 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.843 -2.441 -9.066 1.00 0.00 H new ATOM 0 HG2 PRO A 532 7.696 -1.784 -11.710 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.089 -2.779 -11.334 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.479 -3.697 -12.089 1.00 0.00 H new ATOM 0 HD3 PRO A 532 7.838 -4.690 -11.601 1.00 0.00 H new ATOM 63 N GLN A 533 4.523 -2.474 -9.785 1.00 0.00 N ATOM 64 CA GLN A 533 3.254 -1.767 -9.760 1.00 0.00 C ATOM 65 C GLN A 533 2.440 -2.179 -8.531 1.00 0.00 C ATOM 66 O GLN A 533 1.788 -1.345 -7.906 1.00 0.00 O ATOM 67 CB GLN A 533 2.464 -2.012 -11.048 1.00 0.00 C ATOM 68 CG GLN A 533 1.692 -3.331 -10.975 1.00 0.00 C ATOM 69 CD GLN A 533 0.419 -3.176 -10.141 1.00 0.00 C ATOM 70 OE1 GLN A 533 -0.240 -2.149 -10.152 1.00 0.00 O ATOM 71 NE2 GLN A 533 0.111 -4.250 -9.419 1.00 0.00 N ATOM 0 H GLN A 533 4.603 -3.182 -10.515 1.00 0.00 H new ATOM 0 HA GLN A 533 3.458 -0.698 -9.695 1.00 0.00 H new ATOM 0 HB2 GLN A 533 1.769 -1.189 -11.215 1.00 0.00 H new ATOM 0 HB3 GLN A 533 3.145 -2.032 -11.899 1.00 0.00 H new ATOM 0 HG2 GLN A 533 1.434 -3.661 -11.981 1.00 0.00 H new ATOM 0 HG3 GLN A 533 2.325 -4.103 -10.538 1.00 0.00 H new ATOM 0 HE21 GLN A 533 0.706 -5.077 -9.456 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -0.721 -4.246 -8.828 1.00 0.00 H new ATOM 80 N ASP A 534 2.505 -3.466 -8.222 1.00 0.00 N ATOM 81 CA ASP A 534 1.783 -3.999 -7.080 1.00 0.00 C ATOM 82 C ASP A 534 2.288 -3.324 -5.803 1.00 0.00 C ATOM 83 O ASP A 534 1.499 -2.988 -4.921 1.00 0.00 O ATOM 84 CB ASP A 534 2.009 -5.505 -6.939 1.00 0.00 C ATOM 85 CG ASP A 534 1.445 -6.127 -5.660 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.380 -5.646 -5.217 1.00 0.00 O ATOM 87 OD2 ASP A 534 2.092 -7.070 -5.154 1.00 0.00 O ATOM 0 H ASP A 534 3.047 -4.155 -8.743 1.00 0.00 H new ATOM 0 HA ASP A 534 0.721 -3.807 -7.233 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.561 -6.006 -7.797 1.00 0.00 H new ATOM 0 HB3 ASP A 534 3.080 -5.702 -6.979 1.00 0.00 H new ATOM 92 N HIS A 535 3.599 -3.146 -5.745 1.00 0.00 N ATOM 93 CA HIS A 535 4.218 -2.517 -4.590 1.00 0.00 C ATOM 94 C HIS A 535 3.942 -1.012 -4.616 1.00 0.00 C ATOM 95 O HIS A 535 3.933 -0.362 -3.572 1.00 0.00 O ATOM 96 CB HIS A 535 5.712 -2.845 -4.529 1.00 0.00 C ATOM 97 CG HIS A 535 6.012 -4.319 -4.404 1.00 0.00 C ATOM 98 ND1 HIS A 535 5.292 -5.163 -3.576 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.960 -5.090 -5.010 1.00 0.00 C ATOM 100 CE1 HIS A 535 5.794 -6.385 -3.686 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.827 -6.337 -4.575 1.00 0.00 N ATOM 0 H HIS A 535 4.250 -3.426 -6.479 1.00 0.00 H new ATOM 0 HA HIS A 535 3.780 -2.916 -3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 535 6.195 -2.461 -5.428 1.00 0.00 H new ATOM 0 HB3 HIS A 535 6.154 -2.321 -3.681 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.694 -4.745 -5.723 1.00 0.00 H new ATOM 0 HE1 HIS A 535 5.446 -7.264 -3.164 1.00 0.00 H new ATOM 0 HE2 HIS A 535 7.403 -7.129 -4.859 1.00 0.00 H new ATOM 109 N GLU A 536 3.724 -0.503 -5.819 1.00 0.00 N ATOM 110 CA GLU A 536 3.449 0.913 -5.994 1.00 0.00 C ATOM 111 C GLU A 536 1.958 1.192 -5.794 1.00 0.00 C ATOM 112 O GLU A 536 1.504 2.320 -5.978 1.00 0.00 O ATOM 113 CB GLU A 536 3.918 1.397 -7.368 1.00 0.00 C ATOM 114 CG GLU A 536 4.309 2.875 -7.324 1.00 0.00 C ATOM 115 CD GLU A 536 4.386 3.464 -8.734 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.316 3.064 -9.466 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.512 4.301 -9.048 1.00 0.00 O ATOM 0 H GLU A 536 3.732 -1.046 -6.683 1.00 0.00 H new ATOM 0 HA GLU A 536 4.007 1.468 -5.240 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.770 0.801 -7.696 1.00 0.00 H new ATOM 0 HB3 GLU A 536 3.124 1.249 -8.100 1.00 0.00 H new ATOM 0 HG2 GLU A 536 3.580 3.430 -6.733 1.00 0.00 H new ATOM 0 HG3 GLU A 536 5.273 2.985 -6.827 1.00 0.00 H new ATOM 124 N LYS A 537 1.237 0.145 -5.420 1.00 0.00 N ATOM 125 CA LYS A 537 -0.193 0.263 -5.193 1.00 0.00 C ATOM 126 C LYS A 537 -0.442 1.211 -4.018 1.00 0.00 C ATOM 127 O LYS A 537 -1.519 1.793 -3.902 1.00 0.00 O ATOM 128 CB LYS A 537 -0.823 -1.119 -5.012 1.00 0.00 C ATOM 129 CG LYS A 537 -0.995 -1.824 -6.359 1.00 0.00 C ATOM 130 CD LYS A 537 -2.389 -1.570 -6.937 1.00 0.00 C ATOM 131 CE LYS A 537 -2.340 -0.519 -8.047 1.00 0.00 C ATOM 132 NZ LYS A 537 -3.568 -0.577 -8.871 1.00 0.00 N ATOM 0 H LYS A 537 1.617 -0.789 -5.268 1.00 0.00 H new ATOM 0 HA LYS A 537 -0.682 0.699 -6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.197 -1.725 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -1.792 -1.020 -4.523 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.237 -1.470 -7.058 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -0.838 -2.896 -6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -2.798 -2.500 -7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.060 -1.236 -6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.234 0.474 -7.611 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -1.465 -0.686 -8.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -3.518 0.143 -9.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -3.652 -1.520 -9.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.398 -0.395 -8.271 1.00 0.00 H new ATOM 146 N ALA A 538 0.573 1.336 -3.175 1.00 0.00 N ATOM 147 CA ALA A 538 0.478 2.203 -2.013 1.00 0.00 C ATOM 148 C ALA A 538 0.276 3.648 -2.475 1.00 0.00 C ATOM 149 O ALA A 538 -0.419 4.422 -1.818 1.00 0.00 O ATOM 150 CB ALA A 538 1.730 2.038 -1.149 1.00 0.00 C ATOM 0 H ALA A 538 1.465 0.851 -3.274 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.381 1.929 -1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.659 2.688 -0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.813 1.001 -0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.612 2.307 -1.731 1.00 0.00 H new ATOM 156 N ALA A 539 0.895 3.968 -3.602 1.00 0.00 N ATOM 157 CA ALA A 539 0.792 5.305 -4.159 1.00 0.00 C ATOM 158 C ALA A 539 -0.664 5.583 -4.541 1.00 0.00 C ATOM 159 O ALA A 539 -1.148 6.703 -4.385 1.00 0.00 O ATOM 160 CB ALA A 539 1.743 5.438 -5.350 1.00 0.00 C ATOM 0 H ALA A 539 1.470 3.323 -4.144 1.00 0.00 H new ATOM 0 HA ALA A 539 1.088 6.051 -3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.665 6.442 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.767 5.261 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.476 4.706 -6.112 1.00 0.00 H new ATOM 166 N LEU A 540 -1.321 4.543 -5.035 1.00 0.00 N ATOM 167 CA LEU A 540 -2.711 4.661 -5.441 1.00 0.00 C ATOM 168 C LEU A 540 -3.583 4.875 -4.202 1.00 0.00 C ATOM 169 O LEU A 540 -4.598 5.567 -4.265 1.00 0.00 O ATOM 170 CB LEU A 540 -3.126 3.454 -6.285 1.00 0.00 C ATOM 171 CG LEU A 540 -4.524 2.893 -6.011 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.341 2.805 -7.302 1.00 0.00 C ATOM 173 CD2 LEU A 540 -4.443 1.547 -5.290 1.00 0.00 C ATOM 0 H LEU A 540 -0.916 3.616 -5.163 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.849 5.532 -6.082 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.068 3.734 -7.337 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.399 2.658 -6.127 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.045 3.582 -5.346 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.330 2.404 -7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.442 3.799 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -4.834 2.149 -8.010 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -5.450 1.171 -5.108 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -3.896 0.835 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -3.925 1.674 -4.339 1.00 0.00 H new ATOM 185 N ILE A 541 -3.156 4.267 -3.105 1.00 0.00 N ATOM 186 CA ILE A 541 -3.885 4.383 -1.854 1.00 0.00 C ATOM 187 C ILE A 541 -3.370 5.597 -1.078 1.00 0.00 C ATOM 188 O ILE A 541 -4.036 6.082 -0.164 1.00 0.00 O ATOM 189 CB ILE A 541 -3.809 3.073 -1.067 1.00 0.00 C ATOM 190 CG1 ILE A 541 -5.049 2.211 -1.316 1.00 0.00 C ATOM 191 CG2 ILE A 541 -3.588 3.340 0.423 1.00 0.00 C ATOM 192 CD1 ILE A 541 -4.657 0.769 -1.644 1.00 0.00 C ATOM 0 H ILE A 541 -2.314 3.693 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.945 4.553 -2.045 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.947 2.510 -1.425 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.690 2.226 -0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -5.629 2.630 -2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -3.538 2.392 0.959 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -2.654 3.884 0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -4.415 3.934 0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -5.556 0.178 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -4.036 0.755 -2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -4.099 0.345 -0.809 1.00 0.00 H new ATOM 204 N MET A 542 -2.190 6.052 -1.471 1.00 0.00 N ATOM 205 CA MET A 542 -1.578 7.201 -0.824 1.00 0.00 C ATOM 206 C MET A 542 -2.487 8.428 -0.911 1.00 0.00 C ATOM 207 O MET A 542 -2.536 9.236 0.015 1.00 0.00 O ATOM 208 CB MET A 542 -0.237 7.509 -1.493 1.00 0.00 C ATOM 209 CG MET A 542 0.915 6.829 -0.751 1.00 0.00 C ATOM 210 SD MET A 542 1.309 7.740 0.732 1.00 0.00 S ATOM 211 CE MET A 542 0.259 6.895 1.903 1.00 0.00 C ATOM 0 H MET A 542 -1.641 5.646 -2.229 1.00 0.00 H new ATOM 0 HA MET A 542 -1.423 6.962 0.228 1.00 0.00 H new ATOM 0 HB2 MET A 542 -0.257 7.170 -2.529 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.076 8.587 -1.513 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.640 5.805 -0.497 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.791 6.773 -1.397 1.00 0.00 H new ATOM 0 HE1 MET A 542 0.681 6.989 2.904 1.00 0.00 H new ATOM 0 HE2 MET A 542 -0.736 7.339 1.886 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.191 5.841 1.636 1.00 0.00 H new ATOM 221 N GLN A 543 -3.184 8.530 -2.034 1.00 0.00 N ATOM 222 CA GLN A 543 -4.088 9.645 -2.254 1.00 0.00 C ATOM 223 C GLN A 543 -5.262 9.578 -1.275 1.00 0.00 C ATOM 224 O GLN A 543 -5.718 10.606 -0.776 1.00 0.00 O ATOM 225 CB GLN A 543 -4.583 9.673 -3.702 1.00 0.00 C ATOM 226 CG GLN A 543 -3.410 9.763 -4.680 1.00 0.00 C ATOM 227 CD GLN A 543 -3.629 8.845 -5.885 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.499 9.241 -7.031 1.00 0.00 O ATOM 229 NE2 GLN A 543 -3.968 7.600 -5.562 1.00 0.00 N ATOM 0 H GLN A 543 -3.140 7.858 -2.801 1.00 0.00 H new ATOM 0 HA GLN A 543 -3.542 10.571 -2.073 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -5.165 8.775 -3.909 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -5.248 10.524 -3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -3.293 10.792 -5.019 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -2.486 9.488 -4.172 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -4.060 7.334 -4.581 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -4.136 6.911 -6.295 1.00 0.00 H new ATOM 238 N VAL A 544 -5.718 8.359 -1.030 1.00 0.00 N ATOM 239 CA VAL A 544 -6.830 8.144 -0.120 1.00 0.00 C ATOM 240 C VAL A 544 -6.439 8.627 1.279 1.00 0.00 C ATOM 241 O VAL A 544 -7.285 9.109 2.032 1.00 0.00 O ATOM 242 CB VAL A 544 -7.253 6.674 -0.148 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.510 6.449 0.695 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.463 6.191 -1.584 1.00 0.00 C ATOM 0 H VAL A 544 -5.337 7.509 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 544 -7.698 8.724 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.446 6.085 0.289 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.789 5.396 0.658 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.312 6.736 1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -9.326 7.055 0.301 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.763 5.143 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.242 6.788 -2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.534 6.298 -2.143 1.00 0.00 H new ATOM 254 N LEU A 545 -5.158 8.482 1.584 1.00 0.00 N ATOM 255 CA LEU A 545 -4.645 8.897 2.878 1.00 0.00 C ATOM 256 C LEU A 545 -4.460 10.416 2.885 1.00 0.00 C ATOM 257 O LEU A 545 -5.416 11.161 3.098 1.00 0.00 O ATOM 258 CB LEU A 545 -3.373 8.121 3.225 1.00 0.00 C ATOM 259 CG LEU A 545 -3.577 6.787 3.946 1.00 0.00 C ATOM 260 CD1 LEU A 545 -4.264 6.994 5.297 1.00 0.00 C ATOM 261 CD2 LEU A 545 -4.337 5.796 3.062 1.00 0.00 C ATOM 0 H LEU A 545 -4.460 8.083 0.957 1.00 0.00 H new ATOM 0 HA LEU A 545 -5.360 8.659 3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.823 7.933 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -2.743 8.755 3.848 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.597 6.353 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -4.397 6.030 5.789 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -3.648 7.639 5.923 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -5.237 7.460 5.143 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -4.468 4.856 3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -5.313 6.209 2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -3.771 5.616 2.148 1.00 0.00 H new ATOM 273 N GLN A 546 -3.224 10.830 2.649 1.00 0.00 N ATOM 274 CA GLN A 546 -2.901 12.247 2.625 1.00 0.00 C ATOM 275 C GLN A 546 -2.663 12.713 1.187 1.00 0.00 C ATOM 276 O GLN A 546 -2.927 13.867 0.854 1.00 0.00 O ATOM 277 CB GLN A 546 -1.687 12.547 3.507 1.00 0.00 C ATOM 278 CG GLN A 546 -0.802 11.309 3.662 1.00 0.00 C ATOM 279 CD GLN A 546 -0.316 10.809 2.300 1.00 0.00 C ATOM 280 OE1 GLN A 546 -0.284 9.621 2.022 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.059 11.778 1.470 1.00 0.00 N ATOM 0 H GLN A 546 -2.434 10.209 2.473 1.00 0.00 H new ATOM 0 HA GLN A 546 -3.749 12.800 3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -1.108 13.360 3.070 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -2.021 12.885 4.488 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.054 11.546 4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -1.360 10.519 4.165 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.007 12.752 1.767 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.399 11.547 0.537 1.00 0.00 H new ATOM 290 N LEU A 547 -2.168 11.792 0.375 1.00 0.00 N ATOM 291 CA LEU A 547 -1.892 12.094 -1.019 1.00 0.00 C ATOM 292 C LEU A 547 -0.572 12.861 -1.119 1.00 0.00 C ATOM 293 O LEU A 547 -0.554 14.087 -1.023 1.00 0.00 O ATOM 294 CB LEU A 547 -3.077 12.824 -1.654 1.00 0.00 C ATOM 295 CG LEU A 547 -3.117 12.834 -3.184 1.00 0.00 C ATOM 296 CD1 LEU A 547 -3.387 14.243 -3.716 1.00 0.00 C ATOM 297 CD2 LEU A 547 -1.837 12.235 -3.770 1.00 0.00 C ATOM 0 H LEU A 547 -1.951 10.836 0.655 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.770 11.174 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.997 12.368 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -3.072 13.856 -1.304 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.945 12.203 -3.508 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -3.410 14.222 -4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -4.347 14.597 -3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -2.596 14.915 -3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -1.891 12.254 -4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -0.978 12.818 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -1.729 11.205 -3.430 1.00 0.00 H new ATOM 309 N THR A 548 0.501 12.107 -1.309 1.00 0.00 N ATOM 310 CA THR A 548 1.823 12.701 -1.423 1.00 0.00 C ATOM 311 C THR A 548 2.791 11.723 -2.090 1.00 0.00 C ATOM 312 O THR A 548 3.558 12.108 -2.972 1.00 0.00 O ATOM 313 CB THR A 548 2.266 13.137 -0.025 1.00 0.00 C ATOM 314 OG1 THR A 548 1.442 14.263 0.266 1.00 0.00 O ATOM 315 CG2 THR A 548 3.688 13.703 -0.012 1.00 0.00 C ATOM 0 H THR A 548 0.482 11.090 -1.387 1.00 0.00 H new ATOM 0 HA THR A 548 1.808 13.582 -2.065 1.00 0.00 H new ATOM 0 HB THR A 548 2.206 12.288 0.656 1.00 0.00 H new ATOM 0 HG1 THR A 548 0.914 14.495 -0.526 1.00 0.00 H new ATOM 0 HG21 THR A 548 3.953 13.997 1.003 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.385 12.943 -0.363 1.00 0.00 H new ATOM 0 HG23 THR A 548 3.739 14.573 -0.667 1.00 0.00 H new ATOM 323 N ALA A 549 2.725 10.477 -1.644 1.00 0.00 N ATOM 324 CA ALA A 549 3.587 9.441 -2.187 1.00 0.00 C ATOM 325 C ALA A 549 4.910 9.429 -1.419 1.00 0.00 C ATOM 326 O ALA A 549 5.504 8.372 -1.215 1.00 0.00 O ATOM 327 CB ALA A 549 3.785 9.675 -3.686 1.00 0.00 C ATOM 0 H ALA A 549 2.088 10.162 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 549 3.128 8.459 -2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.432 8.898 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 549 2.819 9.644 -4.190 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.246 10.650 -3.844 1.00 0.00 H new ATOM 333 N ASP A 550 5.332 10.618 -1.013 1.00 0.00 N ATOM 334 CA ASP A 550 6.574 10.758 -0.271 1.00 0.00 C ATOM 335 C ASP A 550 6.491 9.932 1.014 1.00 0.00 C ATOM 336 O ASP A 550 7.481 9.340 1.441 1.00 0.00 O ATOM 337 CB ASP A 550 6.821 12.216 0.119 1.00 0.00 C ATOM 338 CG ASP A 550 8.237 12.727 -0.152 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.139 12.336 0.620 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.386 13.498 -1.125 1.00 0.00 O ATOM 0 H ASP A 550 4.836 11.493 -1.184 1.00 0.00 H new ATOM 0 HA ASP A 550 7.388 10.412 -0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.114 12.846 -0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.606 12.334 1.181 1.00 0.00 H new ATOM 345 N GLN A 551 5.300 9.918 1.595 1.00 0.00 N ATOM 346 CA GLN A 551 5.075 9.175 2.823 1.00 0.00 C ATOM 347 C GLN A 551 5.337 7.685 2.597 1.00 0.00 C ATOM 348 O GLN A 551 5.992 7.035 3.410 1.00 0.00 O ATOM 349 CB GLN A 551 3.659 9.409 3.354 1.00 0.00 C ATOM 350 CG GLN A 551 3.185 10.830 3.045 1.00 0.00 C ATOM 351 CD GLN A 551 2.437 11.430 4.236 1.00 0.00 C ATOM 352 OE1 GLN A 551 2.163 10.772 5.226 1.00 0.00 O ATOM 353 NE2 GLN A 551 2.123 12.714 4.087 1.00 0.00 N ATOM 0 H GLN A 551 4.481 10.409 1.238 1.00 0.00 H new ATOM 0 HA GLN A 551 5.774 9.536 3.577 1.00 0.00 H new ATOM 0 HB2 GLN A 551 2.975 8.688 2.906 1.00 0.00 H new ATOM 0 HB3 GLN A 551 3.638 9.241 4.431 1.00 0.00 H new ATOM 0 HG2 GLN A 551 4.041 11.457 2.796 1.00 0.00 H new ATOM 0 HG3 GLN A 551 2.534 10.818 2.171 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.382 13.207 3.232 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.623 13.206 4.828 1.00 0.00 H new ATOM 362 N ILE A 552 4.810 7.186 1.488 1.00 0.00 N ATOM 363 CA ILE A 552 4.979 5.784 1.145 1.00 0.00 C ATOM 364 C ILE A 552 6.404 5.555 0.638 1.00 0.00 C ATOM 365 O ILE A 552 6.980 4.489 0.853 1.00 0.00 O ATOM 366 CB ILE A 552 3.897 5.340 0.158 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.824 4.504 0.860 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.511 4.602 -1.033 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.497 5.079 2.239 1.00 0.00 C ATOM 0 H ILE A 552 4.266 7.727 0.816 1.00 0.00 H new ATOM 0 HA ILE A 552 4.850 5.158 2.028 1.00 0.00 H new ATOM 0 HB ILE A 552 3.406 6.231 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 552 1.921 4.478 0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 552 3.169 3.475 0.963 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.721 4.297 -1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.207 5.262 -1.551 1.00 0.00 H new ATOM 0 HG23 ILE A 552 5.044 3.720 -0.679 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.732 4.467 2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 552 3.396 5.082 2.855 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.129 6.099 2.130 1.00 0.00 H new ATOM 381 N ALA A 553 6.933 6.573 -0.024 1.00 0.00 N ATOM 382 CA ALA A 553 8.280 6.497 -0.563 1.00 0.00 C ATOM 383 C ALA A 553 9.267 6.240 0.577 1.00 0.00 C ATOM 384 O ALA A 553 10.368 5.740 0.350 1.00 0.00 O ATOM 385 CB ALA A 553 8.598 7.782 -1.330 1.00 0.00 C ATOM 0 H ALA A 553 6.453 7.456 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 553 8.365 5.669 -1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.609 7.724 -1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 553 7.887 7.903 -2.147 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.525 8.636 -0.656 1.00 0.00 H new ATOM 391 N MET A 554 8.838 6.594 1.780 1.00 0.00 N ATOM 392 CA MET A 554 9.670 6.408 2.956 1.00 0.00 C ATOM 393 C MET A 554 9.536 4.985 3.503 1.00 0.00 C ATOM 394 O MET A 554 10.240 4.607 4.438 1.00 0.00 O ATOM 395 CB MET A 554 9.259 7.411 4.036 1.00 0.00 C ATOM 396 CG MET A 554 9.707 8.827 3.668 1.00 0.00 C ATOM 397 SD MET A 554 11.023 9.352 4.752 1.00 0.00 S ATOM 398 CE MET A 554 10.141 9.416 6.303 1.00 0.00 C ATOM 0 H MET A 554 7.925 7.009 1.965 1.00 0.00 H new ATOM 0 HA MET A 554 10.710 6.572 2.672 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.177 7.390 4.164 1.00 0.00 H new ATOM 0 HB3 MET A 554 9.699 7.123 4.991 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.046 8.852 2.632 1.00 0.00 H new ATOM 0 HG3 MET A 554 8.865 9.515 3.745 1.00 0.00 H new ATOM 0 HE1 MET A 554 10.561 10.204 6.928 1.00 0.00 H new ATOM 0 HE2 MET A 554 9.088 9.624 6.114 1.00 0.00 H new ATOM 0 HE3 MET A 554 10.235 8.458 6.815 1.00 0.00 H new ATOM 408 N LEU A 555 8.628 4.235 2.897 1.00 0.00 N ATOM 409 CA LEU A 555 8.393 2.863 3.311 1.00 0.00 C ATOM 410 C LEU A 555 8.975 1.911 2.264 1.00 0.00 C ATOM 411 O LEU A 555 9.118 2.278 1.098 1.00 0.00 O ATOM 412 CB LEU A 555 6.906 2.634 3.590 1.00 0.00 C ATOM 413 CG LEU A 555 6.204 3.717 4.412 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.707 3.427 4.537 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.871 3.887 5.779 1.00 0.00 C ATOM 0 H LEU A 555 8.046 4.552 2.122 1.00 0.00 H new ATOM 0 HA LEU A 555 8.906 2.657 4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.388 2.537 2.636 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.796 1.682 4.110 1.00 0.00 H new ATOM 0 HG LEU A 555 6.305 4.665 3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.232 4.212 5.126 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.258 3.396 3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.563 2.466 5.030 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.353 4.663 6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 555 6.822 2.946 6.327 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.914 4.174 5.642 1.00 0.00 H new ATOM 427 N PRO A 556 9.304 0.676 2.729 1.00 0.00 N ATOM 428 CA PRO A 556 9.868 -0.330 1.845 1.00 0.00 C ATOM 429 C PRO A 556 8.792 -0.922 0.932 1.00 0.00 C ATOM 430 O PRO A 556 7.611 -0.609 1.074 1.00 0.00 O ATOM 431 CB PRO A 556 10.494 -1.360 2.771 1.00 0.00 C ATOM 432 CG PRO A 556 9.859 -1.137 4.134 1.00 0.00 C ATOM 433 CD PRO A 556 9.149 0.207 4.103 1.00 0.00 C ATOM 0 HA PRO A 556 10.614 0.079 1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.305 -2.372 2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.576 -1.235 2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.154 -1.936 4.362 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.619 -1.150 4.916 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.097 0.106 4.371 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.592 0.906 4.812 1.00 0.00 H new ATOM 441 N PRO A 557 9.251 -1.790 -0.009 1.00 0.00 N ATOM 442 CA PRO A 557 8.342 -2.429 -0.945 1.00 0.00 C ATOM 443 C PRO A 557 7.542 -3.540 -0.261 1.00 0.00 C ATOM 444 O PRO A 557 6.350 -3.701 -0.519 1.00 0.00 O ATOM 445 CB PRO A 557 9.229 -2.942 -2.068 1.00 0.00 C ATOM 446 CG PRO A 557 10.638 -2.983 -1.500 1.00 0.00 C ATOM 447 CD PRO A 557 10.643 -2.185 -0.206 1.00 0.00 C ATOM 0 HA PRO A 557 7.588 -1.744 -1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 557 8.911 -3.932 -2.396 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.177 -2.286 -2.937 1.00 0.00 H new ATOM 0 HG2 PRO A 557 10.945 -4.012 -1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.349 -2.562 -2.211 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.006 -2.785 0.628 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.295 -1.315 -0.280 1.00 0.00 H new ATOM 455 N GLU A 558 8.230 -4.278 0.598 1.00 0.00 N ATOM 456 CA GLU A 558 7.599 -5.369 1.321 1.00 0.00 C ATOM 457 C GLU A 558 6.544 -4.825 2.287 1.00 0.00 C ATOM 458 O GLU A 558 5.775 -5.590 2.867 1.00 0.00 O ATOM 459 CB GLU A 558 8.640 -6.210 2.063 1.00 0.00 C ATOM 460 CG GLU A 558 8.026 -7.514 2.576 1.00 0.00 C ATOM 461 CD GLU A 558 9.091 -8.406 3.217 1.00 0.00 C ATOM 462 OE1 GLU A 558 9.791 -9.098 2.445 1.00 0.00 O ATOM 463 OE2 GLU A 558 9.182 -8.377 4.463 1.00 0.00 O ATOM 0 H GLU A 558 9.218 -4.142 0.809 1.00 0.00 H new ATOM 0 HA GLU A 558 7.103 -6.018 0.600 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.474 -6.433 1.397 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.044 -5.640 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 558 7.246 -7.291 3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.550 -8.045 1.752 1.00 0.00 H new ATOM 470 N GLN A 559 6.542 -3.508 2.430 1.00 0.00 N ATOM 471 CA GLN A 559 5.594 -2.853 3.316 1.00 0.00 C ATOM 472 C GLN A 559 4.662 -1.942 2.515 1.00 0.00 C ATOM 473 O GLN A 559 3.481 -1.819 2.837 1.00 0.00 O ATOM 474 CB GLN A 559 6.319 -2.070 4.412 1.00 0.00 C ATOM 475 CG GLN A 559 6.640 -2.969 5.607 1.00 0.00 C ATOM 476 CD GLN A 559 6.096 -2.370 6.906 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.774 -1.197 6.992 1.00 0.00 O ATOM 478 NE2 GLN A 559 6.011 -3.240 7.908 1.00 0.00 N ATOM 0 H GLN A 559 7.181 -2.877 1.947 1.00 0.00 H new ATOM 0 HA GLN A 559 4.991 -3.620 3.802 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.241 -1.647 4.013 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.700 -1.234 4.737 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.208 -3.957 5.449 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.719 -3.102 5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.298 -4.209 7.768 1.00 0.00 H new ATOM 0 HE22 GLN A 559 5.659 -2.939 8.817 1.00 0.00 H new ATOM 487 N ARG A 560 5.228 -1.325 1.488 1.00 0.00 N ATOM 488 CA ARG A 560 4.462 -0.428 0.639 1.00 0.00 C ATOM 489 C ARG A 560 3.083 -1.023 0.346 1.00 0.00 C ATOM 490 O ARG A 560 2.062 -0.426 0.683 1.00 0.00 O ATOM 491 CB ARG A 560 5.188 -0.167 -0.683 1.00 0.00 C ATOM 492 CG ARG A 560 5.266 1.332 -0.979 1.00 0.00 C ATOM 493 CD ARG A 560 6.715 1.821 -0.958 1.00 0.00 C ATOM 494 NE ARG A 560 7.548 0.972 -1.839 1.00 0.00 N ATOM 495 CZ ARG A 560 7.538 1.042 -3.177 1.00 0.00 C ATOM 496 NH1 ARG A 560 6.739 1.921 -3.796 1.00 0.00 N ATOM 497 NH2 ARG A 560 8.328 0.233 -3.896 1.00 0.00 N ATOM 0 H ARG A 560 6.208 -1.429 1.225 1.00 0.00 H new ATOM 0 HA ARG A 560 4.349 0.516 1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 560 6.194 -0.585 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.667 -0.675 -1.495 1.00 0.00 H new ATOM 0 HG2 ARG A 560 4.823 1.537 -1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 560 4.682 1.883 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 560 6.762 2.859 -1.288 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.102 1.793 0.060 1.00 0.00 H new ATOM 0 HE ARG A 560 8.168 0.291 -1.400 1.00 0.00 H new ATOM 0 HH11 ARG A 560 6.138 2.537 -3.249 1.00 0.00 H new ATOM 0 HH12 ARG A 560 6.732 1.974 -4.815 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.937 -0.436 -3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 560 8.320 0.286 -4.915 1.00 0.00 H new ATOM 511 N GLN A 561 3.098 -2.191 -0.278 1.00 0.00 N ATOM 512 CA GLN A 561 1.861 -2.873 -0.620 1.00 0.00 C ATOM 513 C GLN A 561 1.032 -3.131 0.640 1.00 0.00 C ATOM 514 O GLN A 561 -0.197 -3.141 0.587 1.00 0.00 O ATOM 515 CB GLN A 561 2.142 -4.177 -1.369 1.00 0.00 C ATOM 516 CG GLN A 561 0.907 -4.643 -2.142 1.00 0.00 C ATOM 517 CD GLN A 561 0.736 -6.160 -2.039 1.00 0.00 C ATOM 518 OE1 GLN A 561 0.716 -6.876 -3.027 1.00 0.00 O ATOM 519 NE2 GLN A 561 0.613 -6.607 -0.793 1.00 0.00 N ATOM 0 H GLN A 561 3.947 -2.683 -0.556 1.00 0.00 H new ATOM 0 HA GLN A 561 1.285 -2.229 -1.285 1.00 0.00 H new ATOM 0 HB2 GLN A 561 2.974 -4.032 -2.059 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.445 -4.949 -0.661 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.019 -4.146 -1.750 1.00 0.00 H new ATOM 0 HG3 GLN A 561 0.998 -4.354 -3.189 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.639 -5.952 -0.011 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.493 -7.605 -0.619 1.00 0.00 H new ATOM 528 N SER A 562 1.737 -3.334 1.742 1.00 0.00 N ATOM 529 CA SER A 562 1.082 -3.592 3.013 1.00 0.00 C ATOM 530 C SER A 562 -0.052 -2.589 3.230 1.00 0.00 C ATOM 531 O SER A 562 -1.088 -2.931 3.798 1.00 0.00 O ATOM 532 CB SER A 562 2.080 -3.525 4.171 1.00 0.00 C ATOM 533 OG SER A 562 1.662 -4.312 5.283 1.00 0.00 O ATOM 0 H SER A 562 2.756 -3.325 1.782 1.00 0.00 H new ATOM 0 HA SER A 562 0.667 -4.599 2.986 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.056 -3.870 3.829 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.201 -2.488 4.486 1.00 0.00 H new ATOM 0 HG SER A 562 2.326 -4.244 6.000 1.00 0.00 H new ATOM 539 N ILE A 563 0.183 -1.370 2.767 1.00 0.00 N ATOM 540 CA ILE A 563 -0.806 -0.314 2.903 1.00 0.00 C ATOM 541 C ILE A 563 -2.070 -0.703 2.134 1.00 0.00 C ATOM 542 O ILE A 563 -3.182 -0.531 2.632 1.00 0.00 O ATOM 543 CB ILE A 563 -0.216 1.032 2.477 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.630 2.143 3.444 1.00 0.00 C ATOM 545 CG2 ILE A 563 -0.592 1.361 1.030 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.081 1.880 4.847 1.00 0.00 C ATOM 0 H ILE A 563 1.044 -1.090 2.297 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.093 -0.193 3.948 1.00 0.00 H new ATOM 0 HB ILE A 563 0.871 0.958 2.519 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -0.263 3.103 3.080 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -1.717 2.211 3.482 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -0.161 2.322 0.752 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -0.207 0.585 0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -1.677 1.410 0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -0.389 2.684 5.515 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -0.469 0.931 5.218 1.00 0.00 H new ATOM 0 HD13 ILE A 563 1.008 1.837 4.810 1.00 0.00 H new ATOM 558 N LEU A 564 -1.858 -1.219 0.932 1.00 0.00 N ATOM 559 CA LEU A 564 -2.967 -1.633 0.089 1.00 0.00 C ATOM 560 C LEU A 564 -3.786 -2.699 0.819 1.00 0.00 C ATOM 561 O LEU A 564 -5.014 -2.699 0.749 1.00 0.00 O ATOM 562 CB LEU A 564 -2.458 -2.081 -1.283 1.00 0.00 C ATOM 563 CG LEU A 564 -3.435 -2.906 -2.123 1.00 0.00 C ATOM 564 CD1 LEU A 564 -3.060 -2.855 -3.606 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.527 -4.342 -1.604 1.00 0.00 C ATOM 0 H LEU A 564 -0.935 -1.360 0.522 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.635 -0.793 -0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.179 -1.194 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.550 -2.666 -1.138 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.427 -2.465 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.770 -3.449 -4.181 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.087 -1.822 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -2.056 -3.257 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -4.228 -4.907 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.544 -4.810 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.875 -4.334 -0.571 1.00 0.00 H new ATOM 577 N ILE A 565 -3.074 -3.582 1.504 1.00 0.00 N ATOM 578 CA ILE A 565 -3.720 -4.651 2.246 1.00 0.00 C ATOM 579 C ILE A 565 -4.551 -4.049 3.380 1.00 0.00 C ATOM 580 O ILE A 565 -5.697 -4.443 3.592 1.00 0.00 O ATOM 581 CB ILE A 565 -2.686 -5.675 2.719 1.00 0.00 C ATOM 582 CG1 ILE A 565 -2.002 -6.354 1.530 1.00 0.00 C ATOM 583 CG2 ILE A 565 -3.318 -6.691 3.673 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.892 -7.296 2.000 1.00 0.00 C ATOM 0 H ILE A 565 -2.056 -3.579 1.561 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.408 -5.200 1.603 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.913 -5.147 3.276 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -2.739 -6.913 0.953 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.585 -5.597 0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.562 -7.407 3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.719 -6.172 4.543 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -4.123 -7.218 3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -0.423 -7.765 1.135 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -0.145 -6.729 2.556 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -1.317 -8.066 2.645 1.00 0.00 H new ATOM 596 N LEU A 566 -3.943 -3.102 4.079 1.00 0.00 N ATOM 597 CA LEU A 566 -4.613 -2.441 5.186 1.00 0.00 C ATOM 598 C LEU A 566 -5.749 -1.572 4.643 1.00 0.00 C ATOM 599 O LEU A 566 -6.817 -1.492 5.248 1.00 0.00 O ATOM 600 CB LEU A 566 -3.604 -1.671 6.040 1.00 0.00 C ATOM 601 CG LEU A 566 -3.331 -2.240 7.434 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.231 -3.302 7.386 1.00 0.00 C ATOM 603 CD2 LEU A 566 -3.008 -1.124 8.429 1.00 0.00 C ATOM 0 H LEU A 566 -2.993 -2.776 3.900 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.064 -3.176 5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.660 -1.624 5.497 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -3.959 -0.646 6.151 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.238 -2.731 7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.056 -3.690 8.389 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.540 -4.116 6.730 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.312 -2.857 7.004 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -2.818 -1.556 9.411 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -2.123 -0.582 8.094 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -3.852 -0.437 8.492 1.00 0.00 H new ATOM 615 N LYS A 567 -5.480 -0.944 3.508 1.00 0.00 N ATOM 616 CA LYS A 567 -6.467 -0.084 2.877 1.00 0.00 C ATOM 617 C LYS A 567 -7.607 -0.942 2.325 1.00 0.00 C ATOM 618 O LYS A 567 -8.778 -0.649 2.557 1.00 0.00 O ATOM 619 CB LYS A 567 -5.805 0.810 1.826 1.00 0.00 C ATOM 620 CG LYS A 567 -5.771 2.268 2.288 1.00 0.00 C ATOM 621 CD LYS A 567 -4.574 2.525 3.205 1.00 0.00 C ATOM 622 CE LYS A 567 -5.025 2.724 4.654 1.00 0.00 C ATOM 623 NZ LYS A 567 -3.944 3.344 5.452 1.00 0.00 N ATOM 0 H LYS A 567 -4.593 -1.013 3.009 1.00 0.00 H new ATOM 0 HA LYS A 567 -6.905 0.595 3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -4.790 0.462 1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.350 0.736 0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -5.718 2.927 1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -6.695 2.508 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -3.881 1.685 3.148 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -4.033 3.408 2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -5.913 3.355 4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -5.302 1.764 5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -4.359 3.960 6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -3.379 2.600 5.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -3.333 3.909 4.829 1.00 0.00 H new ATOM 637 N GLU A 568 -7.223 -1.986 1.604 1.00 0.00 N ATOM 638 CA GLU A 568 -8.198 -2.889 1.017 1.00 0.00 C ATOM 639 C GLU A 568 -8.973 -3.621 2.115 1.00 0.00 C ATOM 640 O GLU A 568 -10.154 -3.923 1.950 1.00 0.00 O ATOM 641 CB GLU A 568 -7.524 -3.882 0.068 1.00 0.00 C ATOM 642 CG GLU A 568 -7.037 -5.119 0.824 1.00 0.00 C ATOM 643 CD GLU A 568 -8.070 -6.246 0.755 1.00 0.00 C ATOM 644 OE1 GLU A 568 -9.250 -5.952 1.043 1.00 0.00 O ATOM 645 OE2 GLU A 568 -7.656 -7.376 0.416 1.00 0.00 O ATOM 0 H GLU A 568 -6.250 -2.226 1.413 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.904 -2.299 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -8.226 -4.180 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.682 -3.401 -0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -6.093 -5.460 0.400 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -6.844 -4.861 1.865 1.00 0.00 H new ATOM 652 N GLN A 569 -8.277 -3.883 3.212 1.00 0.00 N ATOM 653 CA GLN A 569 -8.885 -4.573 4.337 1.00 0.00 C ATOM 654 C GLN A 569 -10.050 -3.754 4.895 1.00 0.00 C ATOM 655 O GLN A 569 -11.074 -4.312 5.287 1.00 0.00 O ATOM 656 CB GLN A 569 -7.850 -4.866 5.425 1.00 0.00 C ATOM 657 CG GLN A 569 -7.343 -6.306 5.327 1.00 0.00 C ATOM 658 CD GLN A 569 -6.681 -6.745 6.634 1.00 0.00 C ATOM 659 OE1 GLN A 569 -7.332 -7.117 7.596 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.352 -6.680 6.616 1.00 0.00 N ATOM 0 H GLN A 569 -7.298 -3.630 3.345 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.274 -5.528 3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.013 -4.175 5.331 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.292 -4.699 6.407 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.173 -6.972 5.094 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -6.629 -6.389 4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -4.868 -6.359 5.777 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.817 -6.951 7.441 1.00 0.00 H new ATOM 669 N ILE A 570 -9.856 -2.444 4.912 1.00 0.00 N ATOM 670 CA ILE A 570 -10.879 -1.543 5.415 1.00 0.00 C ATOM 671 C ILE A 570 -12.159 -1.722 4.597 1.00 0.00 C ATOM 672 O ILE A 570 -13.261 -1.645 5.136 1.00 0.00 O ATOM 673 CB ILE A 570 -10.360 -0.103 5.438 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.112 0.016 6.315 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.460 0.869 5.871 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.143 1.056 5.750 1.00 0.00 C ATOM 0 H ILE A 570 -9.006 -1.985 4.586 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.125 -1.786 6.449 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.068 0.172 4.424 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.400 0.295 7.328 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.615 -0.952 6.380 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.065 1.885 5.879 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.294 0.809 5.172 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -11.805 0.606 6.871 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.264 1.121 6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -7.838 0.761 4.746 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -8.635 2.028 5.709 1.00 0.00 H new ATOM 688 N GLN A 571 -11.970 -1.959 3.307 1.00 0.00 N ATOM 689 CA GLN A 571 -13.096 -2.150 2.408 1.00 0.00 C ATOM 690 C GLN A 571 -13.930 -3.354 2.851 1.00 0.00 C ATOM 691 O GLN A 571 -15.158 -3.297 2.849 1.00 0.00 O ATOM 692 CB GLN A 571 -12.622 -2.313 0.962 1.00 0.00 C ATOM 693 CG GLN A 571 -11.653 -1.194 0.574 1.00 0.00 C ATOM 694 CD GLN A 571 -12.064 0.134 1.213 1.00 0.00 C ATOM 695 OE1 GLN A 571 -13.218 0.531 1.195 1.00 0.00 O ATOM 696 NE2 GLN A 571 -11.058 0.796 1.778 1.00 0.00 N ATOM 0 H GLN A 571 -11.054 -2.023 2.863 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.725 -1.261 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -12.133 -3.280 0.842 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.481 -2.305 0.291 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -10.643 -1.457 0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -11.630 -1.088 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.116 0.406 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -11.229 1.693 2.232 1.00 0.00 H new ATOM 705 N LYS A 572 -13.228 -4.416 3.219 1.00 0.00 N ATOM 706 CA LYS A 572 -13.888 -5.631 3.663 1.00 0.00 C ATOM 707 C LYS A 572 -14.716 -6.207 2.512 1.00 0.00 C ATOM 708 O LYS A 572 -15.758 -5.657 2.157 1.00 0.00 O ATOM 709 CB LYS A 572 -14.700 -5.367 4.933 1.00 0.00 C ATOM 710 CG LYS A 572 -14.000 -5.949 6.163 1.00 0.00 C ATOM 711 CD LYS A 572 -14.740 -5.567 7.446 1.00 0.00 C ATOM 712 CE LYS A 572 -13.860 -5.799 8.676 1.00 0.00 C ATOM 713 NZ LYS A 572 -14.633 -6.461 9.750 1.00 0.00 N ATOM 0 H LYS A 572 -12.209 -4.460 3.219 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.151 -6.387 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -14.839 -4.294 5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -15.692 -5.807 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -13.949 -7.034 6.078 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -12.974 -5.585 6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -15.038 -4.520 7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -15.654 -6.155 7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -13.002 -6.414 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -13.469 -4.847 9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -14.020 -6.611 10.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -15.438 -5.860 10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -14.985 -7.378 9.409 1.00 0.00 H new