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 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= -4.82! K(o=-4.8!,f=-0.34) USER MOD Single : A 535 HIS : no HE2:sc= -5.33! C(o=-5.3!,f=-6.9!) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -113:sc= -8.42! (180deg=-16.9!) USER MOD Single : A 543 GLN : amide:sc= -2.84! K(o=-2.8!,f=-1.3) USER MOD Single : A 546 GLN : amide:sc= -5.18! C(o=-5.2!,f=-2.2!) USER MOD Single : A 548 THR OG1 : rot -163:sc= -1.74 USER MOD Single : A 551 GLN : amide:sc= -0.706 K(o=-0.71,f=0) USER MOD Single : A 554 MET CE :methyl 169:sc= -0.591 (180deg=-1.07) USER MOD Single : A 559 GLN : amide:sc= -0.435 K(o=-0.44,f=-3!) USER MOD Single : A 561 GLN : amide:sc= -0.559 X(o=-0.56,f=-0.42) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 569 GLN : amide:sc= -0.465 X(o=-0.47,f=-0.0044) USER MOD Single : A 571 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.48) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 6.135 -10.410 -6.661 1.00 0.00 N ATOM 19 CA MET A 530 5.103 -9.425 -6.939 1.00 0.00 C ATOM 20 C MET A 530 5.668 -8.249 -7.738 1.00 0.00 C ATOM 21 O MET A 530 6.472 -7.473 -7.223 1.00 0.00 O ATOM 22 CB MET A 530 4.518 -8.913 -5.622 1.00 0.00 C ATOM 23 CG MET A 530 3.103 -9.453 -5.403 1.00 0.00 C ATOM 24 SD MET A 530 3.169 -10.990 -4.498 1.00 0.00 S ATOM 25 CE MET A 530 2.314 -12.061 -5.642 1.00 0.00 C ATOM 0 HA MET A 530 4.323 -9.902 -7.533 1.00 0.00 H new ATOM 0 HB2 MET A 530 5.159 -9.215 -4.794 1.00 0.00 H new ATOM 0 HB3 MET A 530 4.498 -7.823 -5.628 1.00 0.00 H new ATOM 0 HG2 MET A 530 2.508 -8.724 -4.854 1.00 0.00 H new ATOM 0 HG3 MET A 530 2.611 -9.608 -6.363 1.00 0.00 H new ATOM 0 HE1 MET A 530 2.265 -13.069 -5.230 1.00 0.00 H new ATOM 0 HE2 MET A 530 1.303 -11.686 -5.805 1.00 0.00 H new ATOM 0 HE3 MET A 530 2.851 -12.083 -6.591 1.00 0.00 H new ATOM 35 N THR A 531 5.226 -8.154 -8.983 1.00 0.00 N ATOM 36 CA THR A 531 5.678 -7.086 -9.859 1.00 0.00 C ATOM 37 C THR A 531 5.740 -5.761 -9.095 1.00 0.00 C ATOM 38 O THR A 531 5.172 -5.639 -8.011 1.00 0.00 O ATOM 39 CB THR A 531 4.749 -7.045 -11.073 1.00 0.00 C ATOM 40 OG1 THR A 531 3.476 -6.712 -10.525 1.00 0.00 O ATOM 41 CG2 THR A 531 4.537 -8.426 -11.696 1.00 0.00 C ATOM 0 H THR A 531 4.559 -8.799 -9.407 1.00 0.00 H new ATOM 0 HA THR A 531 6.692 -7.268 -10.215 1.00 0.00 H new ATOM 0 HB THR A 531 5.161 -6.369 -11.822 1.00 0.00 H new ATOM 0 HG1 THR A 531 2.813 -6.663 -11.245 1.00 0.00 H new ATOM 0 HG21 THR A 531 3.870 -8.340 -12.554 1.00 0.00 H new ATOM 0 HG22 THR A 531 5.496 -8.829 -12.021 1.00 0.00 H new ATOM 0 HG23 THR A 531 4.094 -9.094 -10.958 1.00 0.00 H new ATOM 49 N PRO A 532 6.451 -4.778 -9.708 1.00 0.00 N ATOM 50 CA PRO A 532 6.595 -3.467 -9.098 1.00 0.00 C ATOM 51 C PRO A 532 5.302 -2.658 -9.226 1.00 0.00 C ATOM 52 O PRO A 532 5.100 -1.685 -8.502 1.00 0.00 O ATOM 53 CB PRO A 532 7.770 -2.825 -9.817 1.00 0.00 C ATOM 54 CG PRO A 532 7.946 -3.606 -11.109 1.00 0.00 C ATOM 55 CD PRO A 532 7.136 -4.887 -10.993 1.00 0.00 C ATOM 0 HA PRO A 532 6.783 -3.521 -8.026 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.575 -1.772 -10.021 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.673 -2.870 -9.208 1.00 0.00 H new ATOM 0 HG2 PRO A 532 7.608 -3.016 -11.961 1.00 0.00 H new ATOM 0 HG3 PRO A 532 8.999 -3.834 -11.277 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.425 -4.982 -11.814 1.00 0.00 H new ATOM 0 HD3 PRO A 532 7.779 -5.766 -11.025 1.00 0.00 H new ATOM 63 N GLN A 533 4.460 -3.092 -10.153 1.00 0.00 N ATOM 64 CA GLN A 533 3.192 -2.421 -10.385 1.00 0.00 C ATOM 65 C GLN A 533 2.240 -2.664 -9.212 1.00 0.00 C ATOM 66 O GLN A 533 1.512 -1.761 -8.801 1.00 0.00 O ATOM 67 CB GLN A 533 2.564 -2.876 -11.703 1.00 0.00 C ATOM 68 CG GLN A 533 1.078 -2.514 -11.757 1.00 0.00 C ATOM 69 CD GLN A 533 0.205 -3.768 -11.675 1.00 0.00 C ATOM 70 OE1 GLN A 533 -0.833 -3.875 -12.307 1.00 0.00 O ATOM 71 NE2 GLN A 533 0.683 -4.708 -10.864 1.00 0.00 N ATOM 0 H GLN A 533 4.631 -3.900 -10.752 1.00 0.00 H new ATOM 0 HA GLN A 533 3.379 -1.350 -10.460 1.00 0.00 H new ATOM 0 HB2 GLN A 533 3.086 -2.410 -12.539 1.00 0.00 H new ATOM 0 HB3 GLN A 533 2.684 -3.954 -11.814 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.834 -1.842 -10.934 1.00 0.00 H new ATOM 0 HG3 GLN A 533 0.864 -1.977 -12.681 1.00 0.00 H new ATOM 0 HE21 GLN A 533 1.559 -4.553 -10.365 1.00 0.00 H new ATOM 0 HE22 GLN A 533 0.174 -5.583 -10.742 1.00 0.00 H new ATOM 80 N ASP A 534 2.277 -3.887 -8.705 1.00 0.00 N ATOM 81 CA ASP A 534 1.427 -4.260 -7.587 1.00 0.00 C ATOM 82 C ASP A 534 1.855 -3.478 -6.343 1.00 0.00 C ATOM 83 O ASP A 534 1.013 -3.038 -5.562 1.00 0.00 O ATOM 84 CB ASP A 534 1.552 -5.752 -7.274 1.00 0.00 C ATOM 85 CG ASP A 534 0.344 -6.367 -6.564 1.00 0.00 C ATOM 86 OD1 ASP A 534 -0.787 -6.069 -7.006 1.00 0.00 O ATOM 87 OD2 ASP A 534 0.578 -7.121 -5.595 1.00 0.00 O ATOM 0 H ASP A 534 2.882 -4.633 -9.048 1.00 0.00 H new ATOM 0 HA ASP A 534 0.396 -4.034 -7.857 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.719 -6.291 -8.207 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.436 -5.905 -6.654 1.00 0.00 H new ATOM 92 N HIS A 535 3.163 -3.330 -6.198 1.00 0.00 N ATOM 93 CA HIS A 535 3.713 -2.609 -5.063 1.00 0.00 C ATOM 94 C HIS A 535 3.342 -1.128 -5.166 1.00 0.00 C ATOM 95 O HIS A 535 3.270 -0.430 -4.156 1.00 0.00 O ATOM 96 CB HIS A 535 5.222 -2.835 -4.955 1.00 0.00 C ATOM 97 CG HIS A 535 5.607 -3.995 -4.067 1.00 0.00 C ATOM 98 ND1 HIS A 535 5.457 -3.968 -2.692 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.137 -5.214 -4.373 1.00 0.00 C ATOM 100 CE1 HIS A 535 5.881 -5.124 -2.202 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.302 -5.895 -3.246 1.00 0.00 N ATOM 0 H HIS A 535 3.858 -3.697 -6.848 1.00 0.00 H new ATOM 0 HA HIS A 535 3.279 -2.993 -4.140 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.626 -3.005 -5.953 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.689 -1.927 -4.572 1.00 0.00 H new ATOM 0 HD1 HIS A 535 5.083 -3.190 -2.148 1.00 0.00 H new ATOM 0 HD2 HIS A 535 6.381 -5.565 -5.365 1.00 0.00 H new ATOM 0 HE1 HIS A 535 5.891 -5.406 -1.160 1.00 0.00 H new ATOM 109 N GLU A 536 3.115 -0.692 -6.397 1.00 0.00 N ATOM 110 CA GLU A 536 2.753 0.693 -6.646 1.00 0.00 C ATOM 111 C GLU A 536 1.255 0.900 -6.411 1.00 0.00 C ATOM 112 O GLU A 536 0.729 1.983 -6.660 1.00 0.00 O ATOM 113 CB GLU A 536 3.150 1.117 -8.061 1.00 0.00 C ATOM 114 CG GLU A 536 3.024 2.632 -8.234 1.00 0.00 C ATOM 115 CD GLU A 536 3.775 3.106 -9.480 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.024 3.099 -9.426 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.084 3.465 -10.457 1.00 0.00 O ATOM 0 H GLU A 536 3.175 -1.274 -7.233 1.00 0.00 H new ATOM 0 HA GLU A 536 3.301 1.324 -5.946 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.176 0.808 -8.263 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.516 0.610 -8.788 1.00 0.00 H new ATOM 0 HG2 GLU A 536 1.972 2.906 -8.313 1.00 0.00 H new ATOM 0 HG3 GLU A 536 3.420 3.136 -7.353 1.00 0.00 H new ATOM 124 N LYS A 537 0.612 -0.156 -5.934 1.00 0.00 N ATOM 125 CA LYS A 537 -0.814 -0.103 -5.663 1.00 0.00 C ATOM 126 C LYS A 537 -1.067 0.809 -4.460 1.00 0.00 C ATOM 127 O LYS A 537 -2.169 1.331 -4.293 1.00 0.00 O ATOM 128 CB LYS A 537 -1.380 -1.514 -5.494 1.00 0.00 C ATOM 129 CG LYS A 537 -1.391 -2.264 -6.828 1.00 0.00 C ATOM 130 CD LYS A 537 -2.811 -2.368 -7.387 1.00 0.00 C ATOM 131 CE LYS A 537 -3.257 -1.039 -8.002 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.701 -1.074 -8.322 1.00 0.00 N ATOM 0 H LYS A 537 1.052 -1.053 -5.728 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.347 0.330 -6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.782 -2.065 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.393 -1.458 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.751 -1.748 -7.544 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -0.976 -3.263 -6.691 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -2.852 -3.154 -8.141 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.499 -2.654 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -3.052 -0.224 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.683 -0.840 -8.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -4.986 -0.165 -8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.888 -1.839 -9.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -5.245 -1.243 -7.452 1.00 0.00 H new ATOM 146 N ALA A 538 -0.029 0.973 -3.654 1.00 0.00 N ATOM 147 CA ALA A 538 -0.125 1.812 -2.472 1.00 0.00 C ATOM 148 C ALA A 538 -0.236 3.277 -2.900 1.00 0.00 C ATOM 149 O ALA A 538 -0.889 4.076 -2.230 1.00 0.00 O ATOM 150 CB ALA A 538 1.082 1.560 -1.567 1.00 0.00 C ATOM 0 H ALA A 538 0.883 0.539 -3.796 1.00 0.00 H new ATOM 0 HA ALA A 538 -1.019 1.566 -1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.010 2.190 -0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.100 0.512 -1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 538 1.998 1.798 -2.107 1.00 0.00 H new ATOM 156 N ALA A 539 0.412 3.586 -4.014 1.00 0.00 N ATOM 157 CA ALA A 539 0.394 4.940 -4.539 1.00 0.00 C ATOM 158 C ALA A 539 -1.056 5.381 -4.751 1.00 0.00 C ATOM 159 O ALA A 539 -1.393 6.544 -4.532 1.00 0.00 O ATOM 160 CB ALA A 539 1.216 4.999 -5.828 1.00 0.00 C ATOM 0 H ALA A 539 0.953 2.921 -4.567 1.00 0.00 H new ATOM 0 HA ALA A 539 0.849 5.632 -3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.202 6.015 -6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.244 4.705 -5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 539 0.788 4.319 -6.564 1.00 0.00 H new ATOM 166 N LEU A 540 -1.874 4.430 -5.176 1.00 0.00 N ATOM 167 CA LEU A 540 -3.280 4.706 -5.420 1.00 0.00 C ATOM 168 C LEU A 540 -3.956 5.089 -4.102 1.00 0.00 C ATOM 169 O LEU A 540 -4.883 5.897 -4.088 1.00 0.00 O ATOM 170 CB LEU A 540 -3.942 3.524 -6.130 1.00 0.00 C ATOM 171 CG LEU A 540 -5.414 3.276 -5.790 1.00 0.00 C ATOM 172 CD1 LEU A 540 -6.268 4.498 -6.130 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.928 2.008 -6.474 1.00 0.00 C ATOM 0 H LEU A 540 -1.591 3.467 -5.358 1.00 0.00 H new ATOM 0 HA LEU A 540 -3.391 5.556 -6.094 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.859 3.679 -7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.378 2.622 -5.894 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.495 3.117 -4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -7.309 4.296 -5.879 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.917 5.357 -5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.187 4.713 -7.195 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.976 1.855 -6.216 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.832 2.113 -7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.343 1.151 -6.139 1.00 0.00 H new ATOM 185 N ILE A 541 -3.466 4.491 -3.026 1.00 0.00 N ATOM 186 CA ILE A 541 -4.012 4.759 -1.707 1.00 0.00 C ATOM 187 C ILE A 541 -3.118 5.771 -0.986 1.00 0.00 C ATOM 188 O ILE A 541 -3.453 6.237 0.102 1.00 0.00 O ATOM 189 CB ILE A 541 -4.211 3.454 -0.933 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.903 2.402 -1.802 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.964 3.702 0.375 1.00 0.00 C ATOM 192 CD1 ILE A 541 -4.194 1.050 -1.695 1.00 0.00 C ATOM 0 H ILE A 541 -2.697 3.822 -3.041 1.00 0.00 H new ATOM 0 HA ILE A 541 -5.002 5.208 -1.789 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.230 3.060 -0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.943 2.297 -1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.911 2.731 -2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -5.092 2.759 0.906 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -4.395 4.394 0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.942 4.131 0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -4.706 0.320 -2.322 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -3.161 1.153 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -4.209 0.712 -0.659 1.00 0.00 H new ATOM 204 N MET A 542 -1.998 6.081 -1.622 1.00 0.00 N ATOM 205 CA MET A 542 -1.053 7.028 -1.055 1.00 0.00 C ATOM 206 C MET A 542 -1.662 8.429 -0.977 1.00 0.00 C ATOM 207 O MET A 542 -1.434 9.156 -0.011 1.00 0.00 O ATOM 208 CB MET A 542 0.210 7.068 -1.918 1.00 0.00 C ATOM 209 CG MET A 542 1.087 8.267 -1.550 1.00 0.00 C ATOM 210 SD MET A 542 1.220 9.375 -2.943 1.00 0.00 S ATOM 211 CE MET A 542 0.060 10.637 -2.447 1.00 0.00 C ATOM 0 H MET A 542 -1.724 5.693 -2.525 1.00 0.00 H new ATOM 0 HA MET A 542 -0.803 6.703 -0.045 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.775 6.145 -1.785 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.066 7.124 -2.971 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.659 8.793 -0.696 1.00 0.00 H new ATOM 0 HG3 MET A 542 2.078 7.925 -1.250 1.00 0.00 H new ATOM 0 HE1 MET A 542 -0.796 10.630 -3.122 1.00 0.00 H new ATOM 0 HE2 MET A 542 -0.278 10.441 -1.430 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.545 11.612 -2.486 1.00 0.00 H new ATOM 221 N GLN A 543 -2.425 8.766 -2.007 1.00 0.00 N ATOM 222 CA GLN A 543 -3.069 10.068 -2.067 1.00 0.00 C ATOM 223 C GLN A 543 -4.106 10.199 -0.949 1.00 0.00 C ATOM 224 O GLN A 543 -4.147 11.211 -0.252 1.00 0.00 O ATOM 225 CB GLN A 543 -3.707 10.301 -3.437 1.00 0.00 C ATOM 226 CG GLN A 543 -2.745 9.915 -4.563 1.00 0.00 C ATOM 227 CD GLN A 543 -3.442 9.034 -5.602 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.349 9.250 -6.799 1.00 0.00 O ATOM 229 NE2 GLN A 543 -4.143 8.032 -5.079 1.00 0.00 N ATOM 0 H GLN A 543 -2.612 8.160 -2.806 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.308 10.835 -1.922 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.623 9.716 -3.520 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -3.988 11.349 -3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -2.361 10.815 -5.043 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -1.888 9.385 -4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -4.179 7.908 -4.067 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -4.645 7.387 -5.690 1.00 0.00 H new ATOM 238 N VAL A 544 -4.918 9.161 -0.815 1.00 0.00 N ATOM 239 CA VAL A 544 -5.952 9.148 0.206 1.00 0.00 C ATOM 240 C VAL A 544 -5.302 9.012 1.584 1.00 0.00 C ATOM 241 O VAL A 544 -5.794 9.567 2.564 1.00 0.00 O ATOM 242 CB VAL A 544 -6.965 8.039 -0.089 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.255 8.248 0.706 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.254 7.945 -1.589 1.00 0.00 C ATOM 0 H VAL A 544 -4.881 8.323 -1.396 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.506 10.087 0.200 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.527 7.093 0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.957 7.446 0.478 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.030 8.241 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.698 9.206 0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.977 7.149 -1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.661 8.893 -1.941 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.330 7.726 -2.124 1.00 0.00 H new ATOM 254 N LEU A 545 -4.204 8.270 1.614 1.00 0.00 N ATOM 255 CA LEU A 545 -3.481 8.054 2.855 1.00 0.00 C ATOM 256 C LEU A 545 -3.158 9.406 3.494 1.00 0.00 C ATOM 257 O LEU A 545 -3.947 9.929 4.281 1.00 0.00 O ATOM 258 CB LEU A 545 -2.249 7.179 2.612 1.00 0.00 C ATOM 259 CG LEU A 545 -2.324 5.750 3.153 1.00 0.00 C ATOM 260 CD1 LEU A 545 -3.417 4.951 2.439 1.00 0.00 C ATOM 261 CD2 LEU A 545 -0.962 5.059 3.069 1.00 0.00 C ATOM 0 H LEU A 545 -3.798 7.811 0.798 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.099 7.505 3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.068 7.131 1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.385 7.671 3.059 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.596 5.798 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -3.450 3.939 2.842 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -4.381 5.435 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -3.199 4.910 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -1.044 4.045 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -0.636 5.022 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -0.234 5.617 3.658 1.00 0.00 H new ATOM 273 N GLN A 546 -1.998 9.934 3.133 1.00 0.00 N ATOM 274 CA GLN A 546 -1.562 11.215 3.661 1.00 0.00 C ATOM 275 C GLN A 546 -1.701 12.304 2.596 1.00 0.00 C ATOM 276 O GLN A 546 -1.878 13.477 2.921 1.00 0.00 O ATOM 277 CB GLN A 546 -0.124 11.134 4.178 1.00 0.00 C ATOM 278 CG GLN A 546 0.835 10.704 3.066 1.00 0.00 C ATOM 279 CD GLN A 546 0.879 9.180 2.938 1.00 0.00 C ATOM 280 OE1 GLN A 546 1.369 8.473 3.803 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.340 8.716 1.814 1.00 0.00 N ATOM 0 H GLN A 546 -1.346 9.498 2.481 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.202 11.475 4.504 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.180 12.104 4.571 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.070 10.425 5.004 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.520 11.143 2.119 1.00 0.00 H new ATOM 0 HG3 GLN A 546 1.835 11.084 3.276 1.00 0.00 H new ATOM 0 HE21 GLN A 546 -0.053 9.364 1.131 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.320 7.712 1.635 1.00 0.00 H new ATOM 290 N LEU A 547 -1.615 11.877 1.344 1.00 0.00 N ATOM 291 CA LEU A 547 -1.729 12.801 0.229 1.00 0.00 C ATOM 292 C LEU A 547 -0.336 13.296 -0.163 1.00 0.00 C ATOM 293 O LEU A 547 -0.165 14.459 -0.526 1.00 0.00 O ATOM 294 CB LEU A 547 -2.710 13.927 0.564 1.00 0.00 C ATOM 295 CG LEU A 547 -2.086 15.240 1.042 1.00 0.00 C ATOM 296 CD1 LEU A 547 -1.984 16.248 -0.104 1.00 0.00 C ATOM 297 CD2 LEU A 547 -2.852 15.807 2.238 1.00 0.00 C ATOM 0 H LEU A 547 -1.468 10.903 1.078 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.145 12.296 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.310 14.134 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -3.392 13.570 1.335 1.00 0.00 H new ATOM 0 HG LEU A 547 -1.070 15.033 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -1.537 17.172 0.263 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -1.362 15.835 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -2.980 16.457 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -2.388 16.740 2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -3.886 15.996 1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -2.828 15.090 3.058 1.00 0.00 H new ATOM 309 N THR A 548 0.626 12.388 -0.076 1.00 0.00 N ATOM 310 CA THR A 548 1.999 12.718 -0.416 1.00 0.00 C ATOM 311 C THR A 548 2.813 11.442 -0.643 1.00 0.00 C ATOM 312 O THR A 548 2.992 10.644 0.276 1.00 0.00 O ATOM 313 CB THR A 548 2.561 13.608 0.694 1.00 0.00 C ATOM 314 OG1 THR A 548 1.931 13.126 1.878 1.00 0.00 O ATOM 315 CG2 THR A 548 2.083 15.057 0.581 1.00 0.00 C ATOM 0 H THR A 548 0.481 11.424 0.225 1.00 0.00 H new ATOM 0 HA THR A 548 2.052 13.272 -1.353 1.00 0.00 H new ATOM 0 HB THR A 548 3.650 13.582 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 548 2.018 13.794 2.590 1.00 0.00 H new ATOM 0 HG21 THR A 548 2.511 15.646 1.393 1.00 0.00 H new ATOM 0 HG22 THR A 548 2.402 15.472 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 548 0.995 15.087 0.645 1.00 0.00 H new ATOM 323 N ALA A 549 3.285 11.290 -1.871 1.00 0.00 N ATOM 324 CA ALA A 549 4.076 10.125 -2.230 1.00 0.00 C ATOM 325 C ALA A 549 5.438 10.205 -1.537 1.00 0.00 C ATOM 326 O ALA A 549 6.101 9.188 -1.344 1.00 0.00 O ATOM 327 CB ALA A 549 4.201 10.042 -3.753 1.00 0.00 C ATOM 0 H ALA A 549 3.135 11.954 -2.630 1.00 0.00 H new ATOM 0 HA ALA A 549 3.587 9.211 -1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.794 9.168 -4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.208 9.957 -4.195 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.689 10.942 -4.128 1.00 0.00 H new ATOM 333 N ASP A 550 5.814 11.425 -1.181 1.00 0.00 N ATOM 334 CA ASP A 550 7.085 11.651 -0.514 1.00 0.00 C ATOM 335 C ASP A 550 7.095 10.905 0.822 1.00 0.00 C ATOM 336 O ASP A 550 8.111 10.330 1.208 1.00 0.00 O ATOM 337 CB ASP A 550 7.298 13.139 -0.225 1.00 0.00 C ATOM 338 CG ASP A 550 8.666 13.687 -0.636 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.466 12.882 -1.161 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.882 14.898 -0.415 1.00 0.00 O ATOM 0 H ASP A 550 5.261 12.267 -1.342 1.00 0.00 H new ATOM 0 HA ASP A 550 7.878 11.293 -1.170 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.525 13.708 -0.741 1.00 0.00 H new ATOM 0 HB3 ASP A 550 7.160 13.310 0.843 1.00 0.00 H new ATOM 345 N GLN A 551 5.951 10.937 1.490 1.00 0.00 N ATOM 346 CA GLN A 551 5.815 10.271 2.774 1.00 0.00 C ATOM 347 C GLN A 551 5.857 8.752 2.591 1.00 0.00 C ATOM 348 O GLN A 551 6.495 8.047 3.371 1.00 0.00 O ATOM 349 CB GLN A 551 4.529 10.702 3.482 1.00 0.00 C ATOM 350 CG GLN A 551 4.488 12.220 3.667 1.00 0.00 C ATOM 351 CD GLN A 551 4.098 12.587 5.101 1.00 0.00 C ATOM 352 OE1 GLN A 551 4.933 12.775 5.970 1.00 0.00 O ATOM 353 NE2 GLN A 551 2.786 12.679 5.298 1.00 0.00 N ATOM 0 H GLN A 551 5.110 11.414 1.166 1.00 0.00 H new ATOM 0 HA GLN A 551 6.654 10.565 3.404 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.664 10.379 2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.462 10.212 4.453 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.464 12.645 3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 551 3.773 12.656 2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.141 12.509 4.526 1.00 0.00 H new ATOM 0 HE22 GLN A 551 2.425 12.920 6.221 1.00 0.00 H new ATOM 362 N ILE A 552 5.170 8.294 1.555 1.00 0.00 N ATOM 363 CA ILE A 552 5.121 6.872 1.260 1.00 0.00 C ATOM 364 C ILE A 552 6.459 6.433 0.661 1.00 0.00 C ATOM 365 O ILE A 552 6.852 5.275 0.793 1.00 0.00 O ATOM 366 CB ILE A 552 3.916 6.550 0.374 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.610 6.653 1.165 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.075 5.182 -0.293 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.014 5.268 1.423 1.00 0.00 C ATOM 0 H ILE A 552 4.643 8.882 0.910 1.00 0.00 H new ATOM 0 HA ILE A 552 4.977 6.298 2.175 1.00 0.00 H new ATOM 0 HB ILE A 552 3.870 7.293 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.794 7.156 2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.895 7.264 0.614 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.205 4.978 -0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 552 4.973 5.181 -0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.161 4.411 0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.087 5.370 1.987 1.00 0.00 H new ATOM 0 HD12 ILE A 552 1.808 4.778 0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.722 4.668 1.995 1.00 0.00 H new ATOM 381 N ALA A 553 7.121 7.382 0.016 1.00 0.00 N ATOM 382 CA ALA A 553 8.407 7.108 -0.603 1.00 0.00 C ATOM 383 C ALA A 553 9.401 6.664 0.472 1.00 0.00 C ATOM 384 O ALA A 553 10.323 5.899 0.192 1.00 0.00 O ATOM 385 CB ALA A 553 8.883 8.349 -1.361 1.00 0.00 C ATOM 0 H ALA A 553 6.791 8.341 -0.091 1.00 0.00 H new ATOM 0 HA ALA A 553 8.320 6.297 -1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.848 8.144 -1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.156 8.606 -2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.985 9.183 -0.666 1.00 0.00 H new ATOM 391 N MET A 554 9.181 7.163 1.679 1.00 0.00 N ATOM 392 CA MET A 554 10.046 6.827 2.797 1.00 0.00 C ATOM 393 C MET A 554 9.753 5.417 3.313 1.00 0.00 C ATOM 394 O MET A 554 10.480 4.898 4.159 1.00 0.00 O ATOM 395 CB MET A 554 9.837 7.838 3.927 1.00 0.00 C ATOM 396 CG MET A 554 10.535 9.163 3.613 1.00 0.00 C ATOM 397 SD MET A 554 12.023 9.316 4.586 1.00 0.00 S ATOM 398 CE MET A 554 12.968 7.954 3.923 1.00 0.00 C ATOM 0 H MET A 554 8.416 7.798 1.907 1.00 0.00 H new ATOM 0 HA MET A 554 11.080 6.861 2.454 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.771 8.010 4.073 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.225 7.431 4.861 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.778 9.213 2.552 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.865 9.996 3.826 1.00 0.00 H new ATOM 0 HE1 MET A 554 13.997 8.019 4.277 1.00 0.00 H new ATOM 0 HE2 MET A 554 12.530 7.012 4.253 1.00 0.00 H new ATOM 0 HE3 MET A 554 12.955 7.998 2.834 1.00 0.00 H new ATOM 408 N LEU A 555 8.687 4.837 2.782 1.00 0.00 N ATOM 409 CA LEU A 555 8.289 3.497 3.178 1.00 0.00 C ATOM 410 C LEU A 555 8.949 2.477 2.247 1.00 0.00 C ATOM 411 O LEU A 555 9.208 2.772 1.082 1.00 0.00 O ATOM 412 CB LEU A 555 6.764 3.384 3.230 1.00 0.00 C ATOM 413 CG LEU A 555 6.071 4.170 4.346 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.597 3.777 4.459 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.812 4.005 5.674 1.00 0.00 C ATOM 0 H LEU A 555 8.086 5.271 2.081 1.00 0.00 H new ATOM 0 HA LEU A 555 8.637 3.280 4.188 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.362 3.718 2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.501 2.332 3.336 1.00 0.00 H new ATOM 0 HG LEU A 555 6.103 5.229 4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.128 4.350 5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.091 3.988 3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.520 2.713 4.682 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.299 4.573 6.450 1.00 0.00 H new ATOM 0 HD22 LEU A 555 6.833 2.951 5.950 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.833 4.373 5.569 1.00 0.00 H new ATOM 427 N PRO A 556 9.209 1.268 2.812 1.00 0.00 N ATOM 428 CA PRO A 556 9.834 0.203 2.046 1.00 0.00 C ATOM 429 C PRO A 556 8.838 -0.428 1.071 1.00 0.00 C ATOM 430 O PRO A 556 7.648 -0.118 1.105 1.00 0.00 O ATOM 431 CB PRO A 556 10.350 -0.779 3.086 1.00 0.00 C ATOM 432 CG PRO A 556 9.593 -0.466 4.366 1.00 0.00 C ATOM 433 CD PRO A 556 8.916 0.883 4.190 1.00 0.00 C ATOM 0 HA PRO A 556 10.649 0.560 1.416 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.177 -1.808 2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.425 -0.666 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 556 8.854 -1.240 4.571 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.274 -0.443 5.216 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.842 0.812 4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.304 1.616 4.897 1.00 0.00 H new ATOM 441 N PRO A 557 9.375 -1.325 0.201 1.00 0.00 N ATOM 442 CA PRO A 557 8.547 -2.002 -0.783 1.00 0.00 C ATOM 443 C PRO A 557 7.699 -3.094 -0.127 1.00 0.00 C ATOM 444 O PRO A 557 6.561 -3.327 -0.531 1.00 0.00 O ATOM 445 CB PRO A 557 9.525 -2.546 -1.812 1.00 0.00 C ATOM 446 CG PRO A 557 10.883 -2.558 -1.131 1.00 0.00 C ATOM 447 CD PRO A 557 10.780 -1.716 0.131 1.00 0.00 C ATOM 0 HA PRO A 557 7.823 -1.337 -1.254 1.00 0.00 H new ATOM 0 HB2 PRO A 557 9.239 -3.548 -2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.541 -1.920 -2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 557 11.178 -3.578 -0.886 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.647 -2.156 -1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.077 -2.285 1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.432 -0.844 0.080 1.00 0.00 H new ATOM 455 N GLU A 558 8.287 -3.734 0.873 1.00 0.00 N ATOM 456 CA GLU A 558 7.599 -4.795 1.589 1.00 0.00 C ATOM 457 C GLU A 558 6.511 -4.209 2.491 1.00 0.00 C ATOM 458 O GLU A 558 5.786 -4.948 3.155 1.00 0.00 O ATOM 459 CB GLU A 558 8.586 -5.640 2.397 1.00 0.00 C ATOM 460 CG GLU A 558 7.957 -6.971 2.812 1.00 0.00 C ATOM 461 CD GLU A 558 8.429 -8.108 1.903 1.00 0.00 C ATOM 462 OE1 GLU A 558 9.609 -8.054 1.494 1.00 0.00 O ATOM 463 OE2 GLU A 558 7.600 -9.005 1.638 1.00 0.00 O ATOM 0 H GLU A 558 9.232 -3.538 1.204 1.00 0.00 H new ATOM 0 HA GLU A 558 7.123 -5.450 0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.481 -5.826 1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.900 -5.090 3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 558 8.219 -7.195 3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 558 6.871 -6.893 2.769 1.00 0.00 H new ATOM 470 N GLN A 559 6.432 -2.887 2.485 1.00 0.00 N ATOM 471 CA GLN A 559 5.444 -2.193 3.295 1.00 0.00 C ATOM 472 C GLN A 559 4.492 -1.395 2.403 1.00 0.00 C ATOM 473 O GLN A 559 3.301 -1.294 2.693 1.00 0.00 O ATOM 474 CB GLN A 559 6.120 -1.286 4.326 1.00 0.00 C ATOM 475 CG GLN A 559 6.438 -2.057 5.609 1.00 0.00 C ATOM 476 CD GLN A 559 5.857 -1.346 6.833 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.137 -0.367 6.731 1.00 0.00 O ATOM 478 NE2 GLN A 559 6.208 -1.894 7.993 1.00 0.00 N ATOM 0 H GLN A 559 7.035 -2.278 1.933 1.00 0.00 H new ATOM 0 HA GLN A 559 4.862 -2.936 3.840 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.039 -0.875 3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.469 -0.443 4.556 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.030 -3.066 5.542 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.518 -2.156 5.720 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.814 -2.714 8.007 1.00 0.00 H new ATOM 0 HE22 GLN A 559 5.871 -1.494 8.869 1.00 0.00 H new ATOM 487 N ARG A 560 5.053 -0.848 1.334 1.00 0.00 N ATOM 488 CA ARG A 560 4.268 -0.061 0.397 1.00 0.00 C ATOM 489 C ARG A 560 2.957 -0.778 0.070 1.00 0.00 C ATOM 490 O ARG A 560 1.876 -0.246 0.317 1.00 0.00 O ATOM 491 CB ARG A 560 5.043 0.186 -0.899 1.00 0.00 C ATOM 492 CG ARG A 560 6.226 1.126 -0.659 1.00 0.00 C ATOM 493 CD ARG A 560 6.116 2.378 -1.532 1.00 0.00 C ATOM 494 NE ARG A 560 5.759 2.000 -2.918 1.00 0.00 N ATOM 495 CZ ARG A 560 5.647 2.871 -3.929 1.00 0.00 C ATOM 496 NH1 ARG A 560 5.862 4.176 -3.716 1.00 0.00 N ATOM 497 NH2 ARG A 560 5.319 2.437 -5.154 1.00 0.00 N ATOM 0 H ARG A 560 6.041 -0.934 1.096 1.00 0.00 H new ATOM 0 HA ARG A 560 4.054 0.899 0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.403 -0.762 -1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.378 0.616 -1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.260 1.413 0.392 1.00 0.00 H new ATOM 0 HG3 ARG A 560 7.159 0.606 -0.878 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.361 3.050 -1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.062 2.919 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 560 5.588 1.014 -3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 560 6.111 4.506 -2.784 1.00 0.00 H new ATOM 0 HH12 ARG A 560 5.777 4.839 -4.486 1.00 0.00 H new ATOM 0 HH21 ARG A 560 5.155 1.443 -5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 560 5.234 3.100 -5.924 1.00 0.00 H new ATOM 511 N GLN A 561 3.095 -1.975 -0.480 1.00 0.00 N ATOM 512 CA GLN A 561 1.935 -2.771 -0.844 1.00 0.00 C ATOM 513 C GLN A 561 1.059 -3.024 0.385 1.00 0.00 C ATOM 514 O GLN A 561 -0.152 -3.205 0.263 1.00 0.00 O ATOM 515 CB GLN A 561 2.356 -4.088 -1.498 1.00 0.00 C ATOM 516 CG GLN A 561 1.224 -4.663 -2.351 1.00 0.00 C ATOM 517 CD GLN A 561 1.137 -6.183 -2.195 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.491 -6.945 -3.080 1.00 0.00 O ATOM 519 NE2 GLN A 561 0.647 -6.579 -1.024 1.00 0.00 N ATOM 0 H GLN A 561 3.993 -2.414 -0.683 1.00 0.00 H new ATOM 0 HA GLN A 561 1.350 -2.212 -1.575 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.237 -3.925 -2.119 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.637 -4.807 -0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.277 -4.209 -2.059 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.389 -4.410 -3.398 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.370 -5.888 -0.327 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.548 -7.574 -0.823 1.00 0.00 H new ATOM 528 N SER A 562 1.705 -3.029 1.542 1.00 0.00 N ATOM 529 CA SER A 562 1.000 -3.257 2.792 1.00 0.00 C ATOM 530 C SER A 562 -0.262 -2.395 2.846 1.00 0.00 C ATOM 531 O SER A 562 -1.277 -2.808 3.405 1.00 0.00 O ATOM 532 CB SER A 562 1.899 -2.958 3.993 1.00 0.00 C ATOM 533 OG SER A 562 1.519 -3.708 5.144 1.00 0.00 O ATOM 0 H SER A 562 2.709 -2.879 1.640 1.00 0.00 H new ATOM 0 HA SER A 562 0.716 -4.308 2.838 1.00 0.00 H new ATOM 0 HB2 SER A 562 2.934 -3.186 3.737 1.00 0.00 H new ATOM 0 HB3 SER A 562 1.855 -1.893 4.223 1.00 0.00 H new ATOM 0 HG SER A 562 2.118 -3.490 5.889 1.00 0.00 H new ATOM 539 N ILE A 563 -0.158 -1.213 2.257 1.00 0.00 N ATOM 540 CA ILE A 563 -1.279 -0.289 2.231 1.00 0.00 C ATOM 541 C ILE A 563 -2.441 -0.925 1.465 1.00 0.00 C ATOM 542 O ILE A 563 -3.603 -0.735 1.822 1.00 0.00 O ATOM 543 CB ILE A 563 -0.843 1.067 1.671 1.00 0.00 C ATOM 544 CG1 ILE A 563 0.376 1.604 2.423 1.00 0.00 C ATOM 545 CG2 ILE A 563 -2.005 2.063 1.678 1.00 0.00 C ATOM 546 CD1 ILE A 563 0.057 1.818 3.904 1.00 0.00 C ATOM 0 H ILE A 563 0.685 -0.874 1.794 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.633 -0.092 3.243 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.545 0.927 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 563 1.206 0.905 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 563 0.697 2.545 1.977 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.668 3.018 1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.819 1.677 1.064 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.357 2.204 2.700 1.00 0.00 H new ATOM 0 HD11 ILE A 563 0.941 2.200 4.415 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -0.757 2.536 4.001 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -0.240 0.870 4.353 1.00 0.00 H new ATOM 558 N LEU A 564 -2.088 -1.667 0.426 1.00 0.00 N ATOM 559 CA LEU A 564 -3.087 -2.332 -0.393 1.00 0.00 C ATOM 560 C LEU A 564 -3.768 -3.427 0.430 1.00 0.00 C ATOM 561 O LEU A 564 -4.980 -3.617 0.335 1.00 0.00 O ATOM 562 CB LEU A 564 -2.461 -2.840 -1.694 1.00 0.00 C ATOM 563 CG LEU A 564 -3.301 -3.834 -2.498 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.939 -3.782 -3.984 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.174 -5.248 -1.927 1.00 0.00 C ATOM 0 H LEU A 564 -1.124 -1.822 0.132 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.864 -1.629 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.243 -1.981 -2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.507 -3.310 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.348 -3.544 -2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.551 -4.498 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.122 -2.779 -4.368 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.886 -4.032 -4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.781 -5.935 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.131 -5.563 -1.963 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.519 -5.255 -0.893 1.00 0.00 H new ATOM 577 N ILE A 565 -2.960 -4.119 1.219 1.00 0.00 N ATOM 578 CA ILE A 565 -3.470 -5.190 2.059 1.00 0.00 C ATOM 579 C ILE A 565 -4.443 -4.608 3.085 1.00 0.00 C ATOM 580 O ILE A 565 -5.539 -5.134 3.275 1.00 0.00 O ATOM 581 CB ILE A 565 -2.315 -5.977 2.683 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.429 -6.600 1.603 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.836 -7.023 3.671 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.103 -7.083 2.193 1.00 0.00 C ATOM 0 H ILE A 565 -1.955 -3.959 1.295 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.030 -5.910 1.462 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.693 -5.282 3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -1.950 -7.437 1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.237 -5.868 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -1.996 -7.568 4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.391 -6.527 4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.493 -7.720 3.150 1.00 0.00 H new ATOM 0 HD11 ILE A 565 0.508 -7.522 1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.427 -6.240 2.636 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -0.298 -7.832 2.960 1.00 0.00 H new ATOM 596 N LEU A 566 -4.009 -3.530 3.721 1.00 0.00 N ATOM 597 CA LEU A 566 -4.828 -2.871 4.724 1.00 0.00 C ATOM 598 C LEU A 566 -6.053 -2.252 4.048 1.00 0.00 C ATOM 599 O LEU A 566 -7.137 -2.221 4.628 1.00 0.00 O ATOM 600 CB LEU A 566 -3.994 -1.868 5.523 1.00 0.00 C ATOM 601 CG LEU A 566 -3.822 -2.175 7.012 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.396 -2.638 7.315 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.229 -0.975 7.869 1.00 0.00 C ATOM 0 H LEU A 566 -3.100 -3.096 3.561 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.196 -3.595 5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -3.005 -1.804 5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.453 -0.884 5.426 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.489 -2.997 7.271 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.301 -2.850 8.380 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.178 -3.541 6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.692 -1.854 7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.097 -1.219 8.923 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.605 -0.118 7.615 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -5.275 -0.731 7.681 1.00 0.00 H new ATOM 615 N LYS A 567 -5.840 -1.774 2.831 1.00 0.00 N ATOM 616 CA LYS A 567 -6.913 -1.158 2.070 1.00 0.00 C ATOM 617 C LYS A 567 -8.015 -2.190 1.821 1.00 0.00 C ATOM 618 O LYS A 567 -9.198 -1.856 1.837 1.00 0.00 O ATOM 619 CB LYS A 567 -6.366 -0.522 0.790 1.00 0.00 C ATOM 620 CG LYS A 567 -6.311 1.002 0.914 1.00 0.00 C ATOM 621 CD LYS A 567 -7.665 1.629 0.576 1.00 0.00 C ATOM 622 CE LYS A 567 -8.093 2.627 1.654 1.00 0.00 C ATOM 623 NZ LYS A 567 -9.512 3.007 1.474 1.00 0.00 N ATOM 0 H LYS A 567 -4.939 -1.801 2.353 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.362 -0.343 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.368 -0.910 0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.996 -0.799 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.022 1.278 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -5.546 1.397 0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -7.605 2.134 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -8.418 0.847 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -7.950 2.188 2.642 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -7.463 3.516 1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -9.786 3.685 2.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -9.638 3.445 0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -10.110 2.159 1.543 1.00 0.00 H new ATOM 637 N GLU A 568 -7.586 -3.424 1.598 1.00 0.00 N ATOM 638 CA GLU A 568 -8.521 -4.507 1.346 1.00 0.00 C ATOM 639 C GLU A 568 -9.429 -4.717 2.560 1.00 0.00 C ATOM 640 O GLU A 568 -10.611 -5.021 2.410 1.00 0.00 O ATOM 641 CB GLU A 568 -7.782 -5.797 0.985 1.00 0.00 C ATOM 642 CG GLU A 568 -7.640 -5.941 -0.532 1.00 0.00 C ATOM 643 CD GLU A 568 -8.816 -6.723 -1.121 1.00 0.00 C ATOM 644 OE1 GLU A 568 -8.778 -7.968 -1.017 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.726 -6.058 -1.660 1.00 0.00 O ATOM 0 H GLU A 568 -6.603 -3.697 1.587 1.00 0.00 H new ATOM 0 HA GLU A 568 -9.143 -4.233 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.795 -5.797 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -8.322 -6.654 1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.589 -4.954 -0.991 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -6.706 -6.451 -0.767 1.00 0.00 H new ATOM 652 N GLN A 569 -8.841 -4.545 3.735 1.00 0.00 N ATOM 653 CA GLN A 569 -9.582 -4.712 4.973 1.00 0.00 C ATOM 654 C GLN A 569 -10.717 -3.689 5.055 1.00 0.00 C ATOM 655 O GLN A 569 -11.821 -4.014 5.489 1.00 0.00 O ATOM 656 CB GLN A 569 -8.656 -4.602 6.186 1.00 0.00 C ATOM 657 CG GLN A 569 -8.057 -5.963 6.545 1.00 0.00 C ATOM 658 CD GLN A 569 -6.920 -5.813 7.557 1.00 0.00 C ATOM 659 OE1 GLN A 569 -7.100 -5.941 8.756 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.741 -5.534 7.008 1.00 0.00 N ATOM 0 H GLN A 569 -7.860 -4.292 3.855 1.00 0.00 H new ATOM 0 HA GLN A 569 -10.018 -5.711 4.980 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.856 -3.893 5.974 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.212 -4.209 7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.833 -6.608 6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -7.684 -6.449 5.644 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.659 -5.440 5.996 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.919 -5.414 7.599 1.00 0.00 H new ATOM 669 N ILE A 570 -10.405 -2.472 4.632 1.00 0.00 N ATOM 670 CA ILE A 570 -11.385 -1.399 4.652 1.00 0.00 C ATOM 671 C ILE A 570 -12.578 -1.788 3.777 1.00 0.00 C ATOM 672 O ILE A 570 -13.719 -1.449 4.090 1.00 0.00 O ATOM 673 CB ILE A 570 -10.735 -0.073 4.252 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.778 0.418 5.340 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.795 0.974 3.904 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.918 1.577 4.830 1.00 0.00 C ATOM 0 H ILE A 570 -9.488 -2.206 4.274 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.766 -1.249 5.662 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.141 -0.240 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -10.347 0.739 6.212 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -9.136 -0.402 5.662 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.306 1.907 3.623 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.400 0.616 3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.435 1.146 4.770 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -8.246 1.908 5.622 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.332 1.246 3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.562 2.404 4.532 1.00 0.00 H new ATOM 688 N GLN A 571 -12.275 -2.493 2.697 1.00 0.00 N ATOM 689 CA GLN A 571 -13.309 -2.932 1.774 1.00 0.00 C ATOM 690 C GLN A 571 -14.260 -3.909 2.468 1.00 0.00 C ATOM 691 O GLN A 571 -15.455 -3.929 2.178 1.00 0.00 O ATOM 692 CB GLN A 571 -12.695 -3.560 0.522 1.00 0.00 C ATOM 693 CG GLN A 571 -12.752 -2.592 -0.662 1.00 0.00 C ATOM 694 CD GLN A 571 -12.064 -1.268 -0.321 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.681 -0.314 0.122 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.754 -1.265 -0.551 1.00 0.00 N ATOM 0 H GLN A 571 -11.328 -2.771 2.440 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.882 -2.060 1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.660 -3.837 0.720 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.228 -4.477 0.272 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -12.270 -3.044 -1.529 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.791 -2.406 -0.935 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.300 -2.099 -0.923 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.204 -0.429 -0.355 1.00 0.00 H new ATOM 705 N LYS A 572 -13.694 -4.695 3.372 1.00 0.00 N ATOM 706 CA LYS A 572 -14.477 -5.672 4.109 1.00 0.00 C ATOM 707 C LYS A 572 -15.117 -6.654 3.126 1.00 0.00 C ATOM 708 O LYS A 572 -16.145 -6.351 2.522 1.00 0.00 O ATOM 709 CB LYS A 572 -15.484 -4.972 5.023 1.00 0.00 C ATOM 710 CG LYS A 572 -14.975 -4.921 6.465 1.00 0.00 C ATOM 711 CD LYS A 572 -15.461 -3.656 7.174 1.00 0.00 C ATOM 712 CE LYS A 572 -15.246 -3.758 8.686 1.00 0.00 C ATOM 713 NZ LYS A 572 -16.384 -3.152 9.413 1.00 0.00 N ATOM 0 H LYS A 572 -12.703 -4.675 3.611 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.835 -6.255 4.769 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.665 -3.960 4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -16.438 -5.498 4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -15.320 -5.801 7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.885 -4.950 6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -14.927 -2.789 6.785 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -16.519 -3.500 6.963 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -15.138 -4.804 8.974 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -14.320 -3.254 8.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -16.222 -3.230 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -16.469 -2.149 9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -17.261 -3.651 9.162 1.00 0.00 H new