USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 320 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 516 HIS : no HD1:sc= -5! K(o=-5!,f=-1.3) USER MOD Set 1.2: A 517 TYR OH : rot 180:sc= 0 USER MOD Single : A 512 ASN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 514 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 519 THR OG1 : rot -155:sc= 0.53! USER MOD Single : A 520 THR OG1 : rot 67:sc= 1.08 USER MOD Single : A 521 GLN : amide:sc= -2.7 K(o=-2.7,f=-1.5) USER MOD Single : A 534 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 TYR OH : rot 180:sc= 0 USER MOD Single : A 548 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 549 HIS : no HD1:sc= -0.947 K(o=-0.95,f=-0.43) USER MOD Single : A 550 ASN : amide:sc= -0.0497 K(o=-0.05,f=-0.57) USER MOD Single : A 551 GLN : amide:sc= -2.81! C(o=-2.8!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 511 -12.345 -2.141 -0.525 1.00 0.00 N ATOM 67 CA CYS A 511 -12.608 -2.646 0.822 1.00 0.00 C ATOM 68 C CYS A 511 -12.088 -4.073 1.000 1.00 0.00 C ATOM 69 O CYS A 511 -12.744 -4.912 1.617 1.00 0.00 O ATOM 70 CB CYS A 511 -14.109 -2.582 1.119 1.00 0.00 C ATOM 71 SG CYS A 511 -14.557 -1.387 2.420 1.00 0.00 S ATOM 0 HA CYS A 511 -12.074 -2.013 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 511 -14.639 -2.322 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 511 -14.453 -3.573 1.416 1.00 0.00 H new ATOM 76 N ASN A 512 -10.903 -4.336 0.460 1.00 0.00 N ATOM 77 CA ASN A 512 -10.292 -5.656 0.563 1.00 0.00 C ATOM 78 C ASN A 512 -9.111 -5.632 1.533 1.00 0.00 C ATOM 79 O ASN A 512 -7.961 -5.491 1.119 1.00 0.00 O ATOM 80 CB ASN A 512 -9.832 -6.139 -0.816 1.00 0.00 C ATOM 81 CG ASN A 512 -10.395 -7.501 -1.169 1.00 0.00 C ATOM 82 OD1 ASN A 512 -9.943 -8.524 -0.656 1.00 0.00 O ATOM 83 ND2 ASN A 512 -11.390 -7.521 -2.050 1.00 0.00 N ATOM 0 H ASN A 512 -10.346 -3.653 -0.053 1.00 0.00 H new ATOM 0 HA ASN A 512 -11.040 -6.349 0.948 1.00 0.00 H new ATOM 0 HB2 ASN A 512 -10.138 -5.416 -1.572 1.00 0.00 H new ATOM 0 HB3 ASN A 512 -8.743 -6.182 -0.838 1.00 0.00 H new ATOM 0 HD21 ASN A 512 -11.810 -8.409 -2.325 1.00 0.00 H new ATOM 0 HD22 ASN A 512 -11.734 -6.648 -2.451 1.00 0.00 H new ATOM 90 N PRO A 513 -9.385 -5.768 2.843 1.00 0.00 N ATOM 91 CA PRO A 513 -8.344 -5.759 3.877 1.00 0.00 C ATOM 92 C PRO A 513 -7.484 -7.023 3.865 1.00 0.00 C ATOM 93 O PRO A 513 -6.500 -7.119 4.598 1.00 0.00 O ATOM 94 CB PRO A 513 -9.140 -5.670 5.181 1.00 0.00 C ATOM 95 CG PRO A 513 -10.463 -6.273 4.858 1.00 0.00 C ATOM 96 CD PRO A 513 -10.733 -5.942 3.415 1.00 0.00 C ATOM 0 HA PRO A 513 -7.639 -4.941 3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 513 -8.644 -6.212 5.986 1.00 0.00 H new ATOM 0 HB3 PRO A 513 -9.246 -4.636 5.511 1.00 0.00 H new ATOM 0 HG2 PRO A 513 -10.448 -7.352 5.014 1.00 0.00 H new ATOM 0 HG3 PRO A 513 -11.243 -5.869 5.503 1.00 0.00 H new ATOM 0 HD2 PRO A 513 -11.281 -6.741 2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 513 -11.331 -5.036 3.316 1.00 0.00 H new ATOM 104 N ASN A 514 -7.860 -7.988 3.033 1.00 0.00 N ATOM 105 CA ASN A 514 -7.122 -9.242 2.933 1.00 0.00 C ATOM 106 C ASN A 514 -5.779 -9.038 2.235 1.00 0.00 C ATOM 107 O ASN A 514 -4.822 -9.771 2.486 1.00 0.00 O ATOM 108 CB ASN A 514 -7.955 -10.282 2.178 1.00 0.00 C ATOM 109 CG ASN A 514 -7.216 -11.592 1.977 1.00 0.00 C ATOM 110 OD1 ASN A 514 -6.589 -11.811 0.940 1.00 0.00 O ATOM 111 ND2 ASN A 514 -7.286 -12.470 2.970 1.00 0.00 N ATOM 0 H ASN A 514 -8.671 -7.926 2.418 1.00 0.00 H new ATOM 0 HA ASN A 514 -6.927 -9.602 3.943 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -8.877 -10.471 2.727 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -8.240 -9.878 1.207 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -6.809 -13.368 2.891 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -7.817 -12.247 3.812 1.00 0.00 H new ATOM 118 N LEU A 515 -5.711 -8.042 1.357 1.00 0.00 N ATOM 119 CA LEU A 515 -4.482 -7.750 0.626 1.00 0.00 C ATOM 120 C LEU A 515 -3.637 -6.715 1.364 1.00 0.00 C ATOM 121 O LEU A 515 -3.535 -5.564 0.939 1.00 0.00 O ATOM 122 CB LEU A 515 -4.809 -7.250 -0.783 1.00 0.00 C ATOM 123 CG LEU A 515 -5.645 -8.207 -1.633 1.00 0.00 C ATOM 124 CD1 LEU A 515 -5.927 -7.600 -2.998 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.936 -9.546 -1.779 1.00 0.00 C ATOM 0 H LEU A 515 -6.491 -7.424 1.134 1.00 0.00 H new ATOM 0 HA LEU A 515 -3.906 -8.673 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -5.341 -6.302 -0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -3.874 -7.047 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 515 -6.597 -8.375 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -6.523 -8.295 -3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -6.475 -6.666 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.985 -7.403 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.545 -10.216 -2.387 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -3.970 -9.396 -2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.785 -9.987 -0.794 1.00 0.00 H new ATOM 137 N HIS A 516 -3.032 -7.134 2.471 1.00 0.00 N ATOM 138 CA HIS A 516 -2.195 -6.242 3.270 1.00 0.00 C ATOM 139 C HIS A 516 -0.757 -6.206 2.755 1.00 0.00 C ATOM 140 O HIS A 516 0.056 -5.412 3.225 1.00 0.00 O ATOM 141 CB HIS A 516 -2.214 -6.665 4.742 1.00 0.00 C ATOM 142 CG HIS A 516 -1.939 -8.121 4.960 1.00 0.00 C ATOM 143 ND1 HIS A 516 -0.690 -8.612 5.278 1.00 0.00 N ATOM 144 CD2 HIS A 516 -2.762 -9.196 4.914 1.00 0.00 C ATOM 145 CE1 HIS A 516 -0.756 -9.924 5.418 1.00 0.00 C ATOM 146 NE2 HIS A 516 -2.003 -10.303 5.203 1.00 0.00 N ATOM 0 H HIS A 516 -3.105 -8.084 2.836 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.609 -5.238 3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.473 -6.080 5.287 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -3.188 -6.422 5.167 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.819 -9.184 4.691 1.00 0.00 H new ATOM 0 HE1 HIS A 516 0.069 -10.576 5.666 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -2.346 -11.263 5.245 1.00 0.00 H new ATOM 155 N TYR A 517 -0.445 -7.069 1.791 1.00 0.00 N ATOM 156 CA TYR A 517 0.899 -7.127 1.226 1.00 0.00 C ATOM 157 C TYR A 517 1.091 -6.085 0.124 1.00 0.00 C ATOM 158 O TYR A 517 2.222 -5.749 -0.228 1.00 0.00 O ATOM 159 CB TYR A 517 1.178 -8.522 0.664 1.00 0.00 C ATOM 160 CG TYR A 517 1.037 -9.631 1.682 1.00 0.00 C ATOM 161 CD1 TYR A 517 1.819 -9.651 2.830 1.00 0.00 C ATOM 162 CD2 TYR A 517 0.123 -10.660 1.492 1.00 0.00 C ATOM 163 CE1 TYR A 517 1.694 -10.665 3.761 1.00 0.00 C ATOM 164 CE2 TYR A 517 -0.008 -11.678 2.418 1.00 0.00 C ATOM 165 CZ TYR A 517 0.780 -11.676 3.550 1.00 0.00 C ATOM 166 OH TYR A 517 0.653 -12.688 4.474 1.00 0.00 O ATOM 0 H TYR A 517 -1.103 -7.735 1.386 1.00 0.00 H new ATOM 0 HA TYR A 517 1.602 -6.908 2.030 1.00 0.00 H new ATOM 0 HB2 TYR A 517 0.495 -8.713 -0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 517 2.188 -8.543 0.255 1.00 0.00 H new ATOM 0 HD1 TYR A 517 2.536 -8.861 2.998 1.00 0.00 H new ATOM 0 HD2 TYR A 517 -0.495 -10.665 0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 517 2.309 -10.666 4.649 1.00 0.00 H new ATOM 0 HE2 TYR A 517 -0.723 -12.471 2.256 1.00 0.00 H new ATOM 0 HH TYR A 517 -0.035 -13.319 4.176 1.00 0.00 H new ATOM 176 N TRP A 518 -0.013 -5.587 -0.431 1.00 0.00 N ATOM 177 CA TRP A 518 0.058 -4.600 -1.505 1.00 0.00 C ATOM 178 C TRP A 518 -0.589 -3.271 -1.113 1.00 0.00 C ATOM 179 O TRP A 518 -0.408 -2.268 -1.801 1.00 0.00 O ATOM 180 CB TRP A 518 -0.614 -5.148 -2.765 1.00 0.00 C ATOM 181 CG TRP A 518 0.218 -6.166 -3.485 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.391 -5.946 -4.147 1.00 0.00 C ATOM 183 CD2 TRP A 518 -0.060 -7.565 -3.614 1.00 0.00 C ATOM 184 NE1 TRP A 518 1.860 -7.123 -4.679 1.00 0.00 N ATOM 185 CE2 TRP A 518 0.986 -8.131 -4.366 1.00 0.00 C ATOM 186 CE3 TRP A 518 -1.094 -8.394 -3.166 1.00 0.00 C ATOM 187 CZ2 TRP A 518 1.029 -9.488 -4.679 1.00 0.00 C ATOM 188 CZ3 TRP A 518 -1.049 -9.740 -3.478 1.00 0.00 C ATOM 189 CH2 TRP A 518 0.006 -10.275 -4.228 1.00 0.00 C ATOM 0 H TRP A 518 -0.960 -5.849 -0.157 1.00 0.00 H new ATOM 0 HA TRP A 518 1.113 -4.409 -1.700 1.00 0.00 H new ATOM 0 HB2 TRP A 518 -1.570 -5.596 -2.493 1.00 0.00 H new ATOM 0 HB3 TRP A 518 -0.831 -4.321 -3.442 1.00 0.00 H new ATOM 0 HD1 TRP A 518 1.879 -4.987 -4.239 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.719 -7.229 -5.219 1.00 0.00 H new ATOM 0 HE3 TRP A 518 -1.912 -7.990 -2.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 1.841 -9.903 -5.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 -1.841 -10.390 -3.137 1.00 0.00 H new ATOM 0 HH2 TRP A 518 0.012 -11.331 -4.455 1.00 0.00 H new ATOM 200 N THR A 519 -1.345 -3.266 -0.017 1.00 0.00 N ATOM 201 CA THR A 519 -2.018 -2.052 0.448 1.00 0.00 C ATOM 202 C THR A 519 -2.940 -1.494 -0.642 1.00 0.00 C ATOM 203 O THR A 519 -4.153 -1.692 -0.591 1.00 0.00 O ATOM 204 CB THR A 519 -0.992 -0.999 0.905 1.00 0.00 C ATOM 205 OG1 THR A 519 -0.595 -0.166 -0.169 1.00 0.00 O ATOM 206 CG2 THR A 519 0.262 -1.608 1.494 1.00 0.00 C ATOM 0 H THR A 519 -1.508 -4.087 0.566 1.00 0.00 H new ATOM 0 HA THR A 519 -2.635 -2.309 1.309 1.00 0.00 H new ATOM 0 HB THR A 519 -1.504 -0.423 1.676 1.00 0.00 H new ATOM 0 HG1 THR A 519 0.291 0.208 0.018 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.945 -0.814 1.797 1.00 0.00 H new ATOM 0 HG22 THR A 519 -0.000 -2.212 2.363 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.746 -2.238 0.747 1.00 0.00 H new ATOM 214 N THR A 520 -2.366 -0.814 -1.632 1.00 0.00 N ATOM 215 CA THR A 520 -3.143 -0.253 -2.730 1.00 0.00 C ATOM 216 C THR A 520 -2.214 0.492 -3.676 1.00 0.00 C ATOM 217 O THR A 520 -2.049 0.114 -4.835 1.00 0.00 O ATOM 218 CB THR A 520 -4.226 0.692 -2.200 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.401 -0.026 -1.864 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.616 1.767 -3.190 1.00 0.00 C ATOM 0 H THR A 520 -1.363 -0.639 -1.694 1.00 0.00 H new ATOM 0 HA THR A 520 -3.634 -1.065 -3.267 1.00 0.00 H new ATOM 0 HB THR A 520 -3.789 1.167 -1.322 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.218 -0.615 -1.102 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.387 2.402 -2.753 1.00 0.00 H new ATOM 0 HG22 THR A 520 -3.742 2.372 -3.433 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.000 1.303 -4.098 1.00 0.00 H new ATOM 228 N GLN A 521 -1.585 1.534 -3.154 1.00 0.00 N ATOM 229 CA GLN A 521 -0.639 2.314 -3.930 1.00 0.00 C ATOM 230 C GLN A 521 0.658 1.541 -4.061 1.00 0.00 C ATOM 231 O GLN A 521 1.523 1.883 -4.868 1.00 0.00 O ATOM 232 CB GLN A 521 -0.394 3.674 -3.276 1.00 0.00 C ATOM 233 CG GLN A 521 -1.674 4.420 -2.935 1.00 0.00 C ATOM 234 CD GLN A 521 -1.551 5.917 -3.140 1.00 0.00 C ATOM 235 OE1 GLN A 521 -1.225 6.381 -4.233 1.00 0.00 O ATOM 236 NE2 GLN A 521 -1.812 6.682 -2.087 1.00 0.00 N ATOM 0 H GLN A 521 -1.714 1.857 -2.195 1.00 0.00 H new ATOM 0 HA GLN A 521 -1.052 2.493 -4.923 1.00 0.00 H new ATOM 0 HB2 GLN A 521 0.188 3.531 -2.365 1.00 0.00 H new ATOM 0 HB3 GLN A 521 0.208 4.288 -3.946 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -2.487 4.039 -3.552 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -1.941 4.220 -1.897 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -2.079 6.255 -1.200 1.00 0.00 H new ATOM 0 HE22 GLN A 521 -1.746 7.697 -2.165 1.00 0.00 H new ATOM 245 N ASP A 522 0.774 0.474 -3.277 1.00 0.00 N ATOM 246 CA ASP A 522 1.947 -0.367 -3.325 1.00 0.00 C ATOM 247 C ASP A 522 1.709 -1.540 -4.266 1.00 0.00 C ATOM 248 O ASP A 522 2.638 -2.245 -4.658 1.00 0.00 O ATOM 249 CB ASP A 522 2.331 -0.857 -1.929 1.00 0.00 C ATOM 250 CG ASP A 522 2.535 0.287 -0.958 1.00 0.00 C ATOM 251 OD1 ASP A 522 3.419 1.131 -1.216 1.00 0.00 O ATOM 252 OD2 ASP A 522 1.815 0.339 0.059 1.00 0.00 O ATOM 0 H ASP A 522 0.067 0.178 -2.604 1.00 0.00 H new ATOM 0 HA ASP A 522 2.780 0.224 -3.706 1.00 0.00 H new ATOM 0 HB2 ASP A 522 1.551 -1.518 -1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 522 3.246 -1.446 -1.991 1.00 0.00 H new ATOM 257 N GLU A 523 0.446 -1.717 -4.642 1.00 0.00 N ATOM 258 CA GLU A 523 0.039 -2.769 -5.560 1.00 0.00 C ATOM 259 C GLU A 523 0.915 -2.764 -6.808 1.00 0.00 C ATOM 260 O GLU A 523 1.064 -3.778 -7.491 1.00 0.00 O ATOM 261 CB GLU A 523 -1.417 -2.532 -5.955 1.00 0.00 C ATOM 262 CG GLU A 523 -2.381 -2.580 -4.789 1.00 0.00 C ATOM 263 CD GLU A 523 -2.990 -3.954 -4.587 1.00 0.00 C ATOM 264 OE1 GLU A 523 -2.966 -4.760 -5.541 1.00 0.00 O ATOM 265 OE2 GLU A 523 -3.491 -4.223 -3.475 1.00 0.00 O ATOM 0 H GLU A 523 -0.324 -1.132 -4.316 1.00 0.00 H new ATOM 0 HA GLU A 523 0.148 -3.737 -5.071 1.00 0.00 H new ATOM 0 HB2 GLU A 523 -1.498 -1.560 -6.442 1.00 0.00 H new ATOM 0 HB3 GLU A 523 -1.711 -3.282 -6.689 1.00 0.00 H new ATOM 0 HG2 GLU A 523 -1.859 -2.281 -3.880 1.00 0.00 H new ATOM 0 HG3 GLU A 523 -3.178 -1.855 -4.952 1.00 0.00 H new ATOM 272 N GLY A 524 1.473 -1.600 -7.098 1.00 0.00 N ATOM 273 CA GLY A 524 2.315 -1.427 -8.260 1.00 0.00 C ATOM 274 C GLY A 524 2.028 -0.101 -8.922 1.00 0.00 C ATOM 275 O GLY A 524 2.004 0.007 -10.149 1.00 0.00 O ATOM 0 H GLY A 524 1.354 -0.757 -6.536 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.364 -1.476 -7.968 1.00 0.00 H new ATOM 0 HA3 GLY A 524 2.143 -2.239 -8.967 1.00 0.00 H new ATOM 279 N ALA A 525 1.779 0.906 -8.091 1.00 0.00 N ATOM 280 CA ALA A 525 1.454 2.239 -8.564 1.00 0.00 C ATOM 281 C ALA A 525 2.605 3.215 -8.330 1.00 0.00 C ATOM 282 O ALA A 525 2.935 4.018 -9.201 1.00 0.00 O ATOM 283 CB ALA A 525 0.186 2.719 -7.868 1.00 0.00 C ATOM 0 H ALA A 525 1.798 0.818 -7.075 1.00 0.00 H new ATOM 0 HA ALA A 525 1.287 2.198 -9.640 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -0.065 3.720 -8.218 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -0.634 2.039 -8.097 1.00 0.00 H new ATOM 0 HB3 ALA A 525 0.349 2.742 -6.790 1.00 0.00 H new ATOM 289 N ALA A 526 3.214 3.135 -7.152 1.00 0.00 N ATOM 290 CA ALA A 526 4.331 4.005 -6.807 1.00 0.00 C ATOM 291 C ALA A 526 5.422 3.207 -6.120 1.00 0.00 C ATOM 292 O ALA A 526 5.999 3.636 -5.121 1.00 0.00 O ATOM 293 CB ALA A 526 3.864 5.154 -5.925 1.00 0.00 C ATOM 0 H ALA A 526 2.952 2.475 -6.419 1.00 0.00 H new ATOM 0 HA ALA A 526 4.739 4.430 -7.724 1.00 0.00 H new ATOM 0 HB1 ALA A 526 4.713 5.792 -5.679 1.00 0.00 H new ATOM 0 HB2 ALA A 526 3.113 5.739 -6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 526 3.431 4.756 -5.007 1.00 0.00 H new ATOM 299 N ILE A 527 5.680 2.030 -6.664 1.00 0.00 N ATOM 300 CA ILE A 527 6.680 1.131 -6.120 1.00 0.00 C ATOM 301 C ILE A 527 8.033 1.273 -6.819 1.00 0.00 C ATOM 302 O ILE A 527 9.024 0.687 -6.387 1.00 0.00 O ATOM 303 CB ILE A 527 6.186 -0.324 -6.211 1.00 0.00 C ATOM 304 CG1 ILE A 527 5.777 -0.686 -7.646 1.00 0.00 C ATOM 305 CG2 ILE A 527 5.002 -0.500 -5.279 1.00 0.00 C ATOM 306 CD1 ILE A 527 6.906 -0.617 -8.650 1.00 0.00 C ATOM 0 H ILE A 527 5.204 1.673 -7.492 1.00 0.00 H new ATOM 0 HA ILE A 527 6.827 1.404 -5.075 1.00 0.00 H new ATOM 0 HB ILE A 527 6.999 -0.989 -5.919 1.00 0.00 H new ATOM 0 HG12 ILE A 527 5.363 -1.695 -7.650 1.00 0.00 H new ATOM 0 HG13 ILE A 527 4.981 -0.014 -7.965 1.00 0.00 H new ATOM 0 HG21 ILE A 527 4.644 -1.528 -5.336 1.00 0.00 H new ATOM 0 HG22 ILE A 527 5.308 -0.278 -4.257 1.00 0.00 H new ATOM 0 HG23 ILE A 527 4.202 0.179 -5.574 1.00 0.00 H new ATOM 0 HD11 ILE A 527 6.532 -0.887 -9.637 1.00 0.00 H new ATOM 0 HD12 ILE A 527 7.306 0.396 -8.678 1.00 0.00 H new ATOM 0 HD13 ILE A 527 7.695 -1.310 -8.359 1.00 0.00 H new ATOM 318 N GLY A 528 8.063 2.040 -7.903 1.00 0.00 N ATOM 319 CA GLY A 528 9.294 2.228 -8.651 1.00 0.00 C ATOM 320 C GLY A 528 10.450 2.757 -7.817 1.00 0.00 C ATOM 321 O GLY A 528 11.602 2.687 -8.247 1.00 0.00 O ATOM 0 H GLY A 528 7.255 2.537 -8.279 1.00 0.00 H new ATOM 0 HA2 GLY A 528 9.586 1.277 -9.096 1.00 0.00 H new ATOM 0 HA3 GLY A 528 9.106 2.919 -9.472 1.00 0.00 H new ATOM 325 N LEU A 529 10.161 3.297 -6.636 1.00 0.00 N ATOM 326 CA LEU A 529 11.212 3.841 -5.782 1.00 0.00 C ATOM 327 C LEU A 529 11.629 2.851 -4.697 1.00 0.00 C ATOM 328 O LEU A 529 12.796 2.796 -4.310 1.00 0.00 O ATOM 329 CB LEU A 529 10.746 5.149 -5.139 1.00 0.00 C ATOM 330 CG LEU A 529 9.311 5.135 -4.607 1.00 0.00 C ATOM 331 CD1 LEU A 529 9.206 5.960 -3.333 1.00 0.00 C ATOM 332 CD2 LEU A 529 8.349 5.658 -5.664 1.00 0.00 C ATOM 0 H LEU A 529 9.219 3.369 -6.252 1.00 0.00 H new ATOM 0 HA LEU A 529 12.080 4.033 -6.412 1.00 0.00 H new ATOM 0 HB2 LEU A 529 11.419 5.392 -4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 529 10.837 5.950 -5.873 1.00 0.00 H new ATOM 0 HG LEU A 529 9.039 4.106 -4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 529 8.179 5.939 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 529 9.868 5.543 -2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 529 9.496 6.990 -3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 529 7.333 5.642 -5.271 1.00 0.00 H new ATOM 0 HD22 LEU A 529 8.620 6.680 -5.928 1.00 0.00 H new ATOM 0 HD23 LEU A 529 8.405 5.027 -6.551 1.00 0.00 H new ATOM 344 N ALA A 530 10.667 2.088 -4.193 1.00 0.00 N ATOM 345 CA ALA A 530 10.932 1.119 -3.134 1.00 0.00 C ATOM 346 C ALA A 530 10.985 -0.313 -3.648 1.00 0.00 C ATOM 347 O ALA A 530 11.171 -1.249 -2.871 1.00 0.00 O ATOM 348 CB ALA A 530 9.863 1.226 -2.075 1.00 0.00 C ATOM 0 H ALA A 530 9.695 2.121 -4.500 1.00 0.00 H new ATOM 0 HA ALA A 530 11.912 1.355 -2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 530 10.061 0.502 -1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 530 9.866 2.232 -1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 530 8.889 1.021 -2.519 1.00 0.00 H new ATOM 354 N TRP A 531 10.812 -0.487 -4.948 1.00 0.00 N ATOM 355 CA TRP A 531 10.831 -1.814 -5.547 1.00 0.00 C ATOM 356 C TRP A 531 12.126 -2.560 -5.236 1.00 0.00 C ATOM 357 O TRP A 531 12.219 -3.768 -5.452 1.00 0.00 O ATOM 358 CB TRP A 531 10.629 -1.694 -7.051 1.00 0.00 C ATOM 359 CG TRP A 531 10.497 -3.014 -7.747 1.00 0.00 C ATOM 360 CD1 TRP A 531 9.600 -4.004 -7.462 1.00 0.00 C ATOM 361 CD2 TRP A 531 11.284 -3.489 -8.845 1.00 0.00 C ATOM 362 NE1 TRP A 531 9.783 -5.066 -8.315 1.00 0.00 N ATOM 363 CE2 TRP A 531 10.811 -4.773 -9.173 1.00 0.00 C ATOM 364 CE3 TRP A 531 12.344 -2.953 -9.583 1.00 0.00 C ATOM 365 CZ2 TRP A 531 11.360 -5.529 -10.206 1.00 0.00 C ATOM 366 CZ3 TRP A 531 12.888 -3.703 -10.609 1.00 0.00 C ATOM 367 CH2 TRP A 531 12.395 -4.979 -10.912 1.00 0.00 C ATOM 0 H TRP A 531 10.657 0.273 -5.610 1.00 0.00 H new ATOM 0 HA TRP A 531 10.017 -2.395 -5.115 1.00 0.00 H new ATOM 0 HB2 TRP A 531 9.735 -1.101 -7.243 1.00 0.00 H new ATOM 0 HB3 TRP A 531 11.470 -1.150 -7.480 1.00 0.00 H new ATOM 0 HD1 TRP A 531 8.856 -3.959 -6.681 1.00 0.00 H new ATOM 0 HE1 TRP A 531 9.242 -5.931 -8.310 1.00 0.00 H new ATOM 0 HE3 TRP A 531 12.731 -1.971 -9.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 10.983 -6.513 -10.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 13.706 -3.299 -11.186 1.00 0.00 H new ATOM 0 HH2 TRP A 531 12.841 -5.540 -11.720 1.00 0.00 H new ATOM 378 N ILE A 532 13.121 -1.844 -4.724 1.00 0.00 N ATOM 379 CA ILE A 532 14.397 -2.453 -4.383 1.00 0.00 C ATOM 380 C ILE A 532 14.821 -2.081 -2.962 1.00 0.00 C ATOM 381 O ILE A 532 15.711 -1.256 -2.764 1.00 0.00 O ATOM 382 CB ILE A 532 15.487 -2.027 -5.382 1.00 0.00 C ATOM 383 CG1 ILE A 532 15.631 -0.502 -5.399 1.00 0.00 C ATOM 384 CG2 ILE A 532 15.139 -2.548 -6.769 1.00 0.00 C ATOM 385 CD1 ILE A 532 16.923 -0.006 -4.791 1.00 0.00 C ATOM 0 H ILE A 532 13.067 -0.843 -4.537 1.00 0.00 H new ATOM 0 HA ILE A 532 14.272 -3.535 -4.436 1.00 0.00 H new ATOM 0 HB ILE A 532 16.441 -2.453 -5.073 1.00 0.00 H new ATOM 0 HG12 ILE A 532 15.567 -0.151 -6.429 1.00 0.00 H new ATOM 0 HG13 ILE A 532 14.793 -0.061 -4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 532 15.912 -2.246 -7.476 1.00 0.00 H new ATOM 0 HG22 ILE A 532 15.076 -3.636 -6.744 1.00 0.00 H new ATOM 0 HG23 ILE A 532 14.180 -2.136 -7.082 1.00 0.00 H new ATOM 0 HD11 ILE A 532 16.953 1.083 -4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 532 16.982 -0.325 -3.750 1.00 0.00 H new ATOM 0 HD13 ILE A 532 17.767 -0.417 -5.345 1.00 0.00 H new ATOM 397 N PRO A 533 14.177 -2.689 -1.949 1.00 0.00 N ATOM 398 CA PRO A 533 14.478 -2.421 -0.539 1.00 0.00 C ATOM 399 C PRO A 533 15.963 -2.554 -0.219 1.00 0.00 C ATOM 400 O PRO A 533 16.453 -3.649 0.060 1.00 0.00 O ATOM 401 CB PRO A 533 13.672 -3.482 0.225 1.00 0.00 C ATOM 402 CG PRO A 533 13.188 -4.447 -0.808 1.00 0.00 C ATOM 403 CD PRO A 533 13.103 -3.679 -2.094 1.00 0.00 C ATOM 0 HA PRO A 533 14.218 -1.398 -0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 533 14.292 -3.983 0.969 1.00 0.00 H new ATOM 0 HB3 PRO A 533 12.837 -3.029 0.759 1.00 0.00 H new ATOM 0 HG2 PRO A 533 13.872 -5.290 -0.903 1.00 0.00 H new ATOM 0 HG3 PRO A 533 12.215 -4.855 -0.534 1.00 0.00 H new ATOM 0 HD2 PRO A 533 13.259 -4.322 -2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 533 12.129 -3.205 -2.219 1.00 0.00 H new ATOM 411 N TYR A 534 16.671 -1.431 -0.251 1.00 0.00 N ATOM 412 CA TYR A 534 18.098 -1.415 0.044 1.00 0.00 C ATOM 413 C TYR A 534 18.354 -1.036 1.503 1.00 0.00 C ATOM 414 O TYR A 534 19.444 -1.260 2.029 1.00 0.00 O ATOM 415 CB TYR A 534 18.821 -0.438 -0.883 1.00 0.00 C ATOM 416 CG TYR A 534 20.106 -0.987 -1.461 1.00 0.00 C ATOM 417 CD1 TYR A 534 21.202 -1.247 -0.648 1.00 0.00 C ATOM 418 CD2 TYR A 534 20.223 -1.247 -2.821 1.00 0.00 C ATOM 419 CE1 TYR A 534 22.377 -1.750 -1.174 1.00 0.00 C ATOM 420 CE2 TYR A 534 21.394 -1.751 -3.354 1.00 0.00 C ATOM 421 CZ TYR A 534 22.468 -2.000 -2.526 1.00 0.00 C ATOM 422 OH TYR A 534 23.636 -2.501 -3.052 1.00 0.00 O ATOM 0 H TYR A 534 16.278 -0.518 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 534 18.487 -2.420 -0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 534 18.153 -0.164 -1.700 1.00 0.00 H new ATOM 0 HB3 TYR A 534 19.042 0.476 -0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 534 21.135 -1.053 0.412 1.00 0.00 H new ATOM 0 HD2 TYR A 534 19.384 -1.052 -3.473 1.00 0.00 H new ATOM 0 HE1 TYR A 534 23.220 -1.946 -0.528 1.00 0.00 H new ATOM 0 HE2 TYR A 534 21.468 -1.949 -4.413 1.00 0.00 H new ATOM 0 HH TYR A 534 23.534 -2.622 -4.019 1.00 0.00 H new ATOM 432 N PHE A 535 17.345 -0.454 2.151 1.00 0.00 N ATOM 433 CA PHE A 535 17.469 -0.038 3.544 1.00 0.00 C ATOM 434 C PHE A 535 17.392 -1.234 4.491 1.00 0.00 C ATOM 435 O PHE A 535 18.059 -1.259 5.525 1.00 0.00 O ATOM 436 CB PHE A 535 16.375 0.975 3.892 1.00 0.00 C ATOM 437 CG PHE A 535 16.911 2.311 4.326 1.00 0.00 C ATOM 438 CD1 PHE A 535 17.874 2.963 3.574 1.00 0.00 C ATOM 439 CD2 PHE A 535 16.449 2.913 5.485 1.00 0.00 C ATOM 440 CE1 PHE A 535 18.368 4.192 3.970 1.00 0.00 C ATOM 441 CE2 PHE A 535 16.938 4.142 5.887 1.00 0.00 C ATOM 442 CZ PHE A 535 17.899 4.781 5.127 1.00 0.00 C ATOM 0 H PHE A 535 16.435 -0.261 1.733 1.00 0.00 H new ATOM 0 HA PHE A 535 18.446 0.429 3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 535 15.731 1.115 3.024 1.00 0.00 H new ATOM 0 HB3 PHE A 535 15.752 0.566 4.688 1.00 0.00 H new ATOM 0 HD1 PHE A 535 18.243 2.506 2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 535 15.698 2.416 6.081 1.00 0.00 H new ATOM 0 HE1 PHE A 535 19.119 4.690 3.375 1.00 0.00 H new ATOM 0 HE2 PHE A 535 16.570 4.601 6.792 1.00 0.00 H new ATOM 0 HZ PHE A 535 18.283 5.741 5.438 1.00 0.00 H new ATOM 452 N GLY A 536 16.576 -2.222 4.134 1.00 0.00 N ATOM 453 CA GLY A 536 16.437 -3.401 4.970 1.00 0.00 C ATOM 454 C GLY A 536 15.021 -3.950 4.982 1.00 0.00 C ATOM 455 O GLY A 536 14.787 -5.069 4.526 1.00 0.00 O ATOM 0 H GLY A 536 16.011 -2.227 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 536 17.119 -4.174 4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 536 16.735 -3.155 5.989 1.00 0.00 H new ATOM 459 N PRO A 537 14.048 -3.182 5.502 1.00 0.00 N ATOM 460 CA PRO A 537 12.648 -3.612 5.564 1.00 0.00 C ATOM 461 C PRO A 537 12.083 -3.924 4.190 1.00 0.00 C ATOM 462 O PRO A 537 12.824 -4.059 3.215 1.00 0.00 O ATOM 463 CB PRO A 537 11.919 -2.410 6.182 1.00 0.00 C ATOM 464 CG PRO A 537 12.846 -1.259 6.003 1.00 0.00 C ATOM 465 CD PRO A 537 14.229 -1.837 6.067 1.00 0.00 C ATOM 0 HA PRO A 537 12.534 -4.531 6.139 1.00 0.00 H new ATOM 0 HB2 PRO A 537 10.966 -2.229 5.685 1.00 0.00 H new ATOM 0 HB3 PRO A 537 11.702 -2.581 7.236 1.00 0.00 H new ATOM 0 HG2 PRO A 537 12.673 -0.762 5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 537 12.698 -0.512 6.783 1.00 0.00 H new ATOM 0 HD2 PRO A 537 14.940 -1.248 5.488 1.00 0.00 H new ATOM 0 HD3 PRO A 537 14.604 -1.875 7.090 1.00 0.00 H new ATOM 473 N ALA A 538 10.766 -4.034 4.117 1.00 0.00 N ATOM 474 CA ALA A 538 10.097 -4.327 2.858 1.00 0.00 C ATOM 475 C ALA A 538 10.334 -3.208 1.857 1.00 0.00 C ATOM 476 O ALA A 538 10.729 -3.456 0.719 1.00 0.00 O ATOM 477 CB ALA A 538 8.607 -4.533 3.077 1.00 0.00 C ATOM 0 H ALA A 538 10.139 -3.925 4.914 1.00 0.00 H new ATOM 0 HA ALA A 538 10.516 -5.249 2.455 1.00 0.00 H new ATOM 0 HB1 ALA A 538 8.126 -4.751 2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 538 8.452 -5.367 3.761 1.00 0.00 H new ATOM 0 HB3 ALA A 538 8.174 -3.629 3.504 1.00 0.00 H new ATOM 483 N ALA A 539 10.099 -1.972 2.296 1.00 0.00 N ATOM 484 CA ALA A 539 10.293 -0.795 1.445 1.00 0.00 C ATOM 485 C ALA A 539 9.282 -0.745 0.312 1.00 0.00 C ATOM 486 O ALA A 539 8.543 0.226 0.155 1.00 0.00 O ATOM 487 CB ALA A 539 11.690 -0.795 0.861 1.00 0.00 C ATOM 0 H ALA A 539 9.773 -1.758 3.238 1.00 0.00 H new ATOM 0 HA ALA A 539 10.151 0.084 2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.821 0.085 0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 539 12.422 -0.775 1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.834 -1.695 0.263 1.00 0.00 H new ATOM 493 N GLU A 540 9.281 -1.802 -0.481 1.00 0.00 N ATOM 494 CA GLU A 540 8.400 -1.937 -1.632 1.00 0.00 C ATOM 495 C GLU A 540 7.008 -1.358 -1.370 1.00 0.00 C ATOM 496 O GLU A 540 6.344 -0.890 -2.294 1.00 0.00 O ATOM 497 CB GLU A 540 8.292 -3.414 -1.995 1.00 0.00 C ATOM 498 CG GLU A 540 9.342 -3.879 -2.992 1.00 0.00 C ATOM 499 CD GLU A 540 8.735 -4.464 -4.252 1.00 0.00 C ATOM 500 OE1 GLU A 540 7.609 -4.060 -4.611 1.00 0.00 O ATOM 501 OE2 GLU A 540 9.385 -5.326 -4.880 1.00 0.00 O ATOM 0 H GLU A 540 9.899 -2.602 -0.344 1.00 0.00 H new ATOM 0 HA GLU A 540 8.828 -1.369 -2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 540 8.379 -4.009 -1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 540 7.302 -3.606 -2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 540 9.981 -3.038 -3.259 1.00 0.00 H new ATOM 0 HG3 GLU A 540 9.979 -4.627 -2.520 1.00 0.00 H new ATOM 508 N GLY A 541 6.567 -1.394 -0.115 1.00 0.00 N ATOM 509 CA GLY A 541 5.256 -0.868 0.215 1.00 0.00 C ATOM 510 C GLY A 541 5.289 0.221 1.275 1.00 0.00 C ATOM 511 O GLY A 541 4.394 1.064 1.330 1.00 0.00 O ATOM 0 H GLY A 541 7.091 -1.775 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 541 4.795 -0.470 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 541 4.623 -1.684 0.563 1.00 0.00 H new ATOM 515 N ILE A 542 6.309 0.197 2.125 1.00 0.00 N ATOM 516 CA ILE A 542 6.438 1.185 3.198 1.00 0.00 C ATOM 517 C ILE A 542 7.359 2.344 2.815 1.00 0.00 C ATOM 518 O ILE A 542 7.270 3.426 3.395 1.00 0.00 O ATOM 519 CB ILE A 542 6.949 0.547 4.509 1.00 0.00 C ATOM 520 CG1 ILE A 542 8.169 -0.343 4.255 1.00 0.00 C ATOM 521 CG2 ILE A 542 5.839 -0.254 5.170 1.00 0.00 C ATOM 522 CD1 ILE A 542 9.485 0.406 4.275 1.00 0.00 C ATOM 0 H ILE A 542 7.059 -0.493 2.095 1.00 0.00 H new ATOM 0 HA ILE A 542 5.434 1.577 3.358 1.00 0.00 H new ATOM 0 HB ILE A 542 7.255 1.351 5.179 1.00 0.00 H new ATOM 0 HG12 ILE A 542 8.197 -1.129 5.009 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.055 -0.833 3.288 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.211 -0.699 6.093 1.00 0.00 H new ATOM 0 HG22 ILE A 542 5.001 0.405 5.397 1.00 0.00 H new ATOM 0 HG23 ILE A 542 5.508 -1.043 4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 542 10.303 -0.290 4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 542 9.478 1.174 3.502 1.00 0.00 H new ATOM 0 HD13 ILE A 542 9.623 0.874 5.250 1.00 0.00 H new ATOM 534 N TYR A 543 8.231 2.125 1.836 1.00 0.00 N ATOM 535 CA TYR A 543 9.148 3.171 1.389 1.00 0.00 C ATOM 536 C TYR A 543 8.729 3.690 0.019 1.00 0.00 C ATOM 537 O TYR A 543 9.191 4.737 -0.432 1.00 0.00 O ATOM 538 CB TYR A 543 10.582 2.645 1.336 1.00 0.00 C ATOM 539 CG TYR A 543 11.629 3.719 1.531 1.00 0.00 C ATOM 540 CD1 TYR A 543 11.940 4.607 0.508 1.00 0.00 C ATOM 541 CD2 TYR A 543 12.305 3.845 2.738 1.00 0.00 C ATOM 542 CE1 TYR A 543 12.896 5.589 0.684 1.00 0.00 C ATOM 543 CE2 TYR A 543 13.261 4.825 2.921 1.00 0.00 C ATOM 544 CZ TYR A 543 13.553 5.695 1.892 1.00 0.00 C ATOM 545 OH TYR A 543 14.506 6.671 2.070 1.00 0.00 O ATOM 0 H TYR A 543 8.323 1.239 1.339 1.00 0.00 H new ATOM 0 HA TYR A 543 9.107 3.992 2.105 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.709 1.882 2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.747 2.159 0.374 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.427 4.528 -0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.079 3.166 3.547 1.00 0.00 H new ATOM 0 HE1 TYR A 543 13.128 6.271 -0.121 1.00 0.00 H new ATOM 0 HE2 TYR A 543 13.777 4.909 3.866 1.00 0.00 H new ATOM 0 HH TYR A 543 14.872 6.609 2.977 1.00 0.00 H new ATOM 555 N ALA A 544 7.839 2.947 -0.627 1.00 0.00 N ATOM 556 CA ALA A 544 7.331 3.311 -1.935 1.00 0.00 C ATOM 557 C ALA A 544 6.056 4.133 -1.797 1.00 0.00 C ATOM 558 O ALA A 544 5.670 4.861 -2.711 1.00 0.00 O ATOM 559 CB ALA A 544 7.072 2.052 -2.742 1.00 0.00 C ATOM 0 H ALA A 544 7.453 2.079 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 544 8.071 3.920 -2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 544 6.690 2.323 -3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 544 8.002 1.494 -2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 544 6.338 1.433 -2.226 1.00 0.00 H new ATOM 565 N GLU A 545 5.400 4.002 -0.645 1.00 0.00 N ATOM 566 CA GLU A 545 4.162 4.727 -0.387 1.00 0.00 C ATOM 567 C GLU A 545 4.308 5.672 0.808 1.00 0.00 C ATOM 568 O GLU A 545 3.714 6.749 0.836 1.00 0.00 O ATOM 569 CB GLU A 545 3.042 3.723 -0.120 1.00 0.00 C ATOM 570 CG GLU A 545 1.759 4.367 0.369 1.00 0.00 C ATOM 571 CD GLU A 545 1.232 5.399 -0.605 1.00 0.00 C ATOM 572 OE1 GLU A 545 1.980 6.344 -0.933 1.00 0.00 O ATOM 573 OE2 GLU A 545 0.076 5.260 -1.050 1.00 0.00 O ATOM 0 H GLU A 545 5.706 3.402 0.121 1.00 0.00 H new ATOM 0 HA GLU A 545 3.924 5.331 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 545 2.835 3.169 -1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 545 3.382 2.999 0.621 1.00 0.00 H new ATOM 0 HG2 GLU A 545 1.004 3.597 0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 545 1.936 4.839 1.335 1.00 0.00 H new ATOM 580 N GLY A 546 5.114 5.257 1.778 1.00 0.00 N ATOM 581 CA GLY A 546 5.365 6.052 2.969 1.00 0.00 C ATOM 582 C GLY A 546 4.169 6.852 3.455 1.00 0.00 C ATOM 583 O GLY A 546 4.328 8.001 3.869 1.00 0.00 O ATOM 0 H GLY A 546 5.608 4.365 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 546 5.693 5.390 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 546 6.187 6.738 2.766 1.00 0.00 H new ATOM 587 N LEU A 547 2.969 6.268 3.422 1.00 0.00 N ATOM 588 CA LEU A 547 1.786 6.990 3.887 1.00 0.00 C ATOM 589 C LEU A 547 0.508 6.153 3.775 1.00 0.00 C ATOM 590 O LEU A 547 -0.140 5.870 4.783 1.00 0.00 O ATOM 591 CB LEU A 547 1.677 8.323 3.120 1.00 0.00 C ATOM 592 CG LEU A 547 0.384 8.583 2.332 1.00 0.00 C ATOM 593 CD1 LEU A 547 -0.049 10.033 2.486 1.00 0.00 C ATOM 594 CD2 LEU A 547 0.587 8.244 0.864 1.00 0.00 C ATOM 0 H LEU A 547 2.794 5.321 3.087 1.00 0.00 H new ATOM 0 HA LEU A 547 1.901 7.200 4.950 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.804 9.135 3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.513 8.380 2.423 1.00 0.00 H new ATOM 0 HG LEU A 547 -0.403 7.944 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -0.966 10.201 1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.226 10.250 3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 547 0.735 10.689 2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -0.336 8.432 0.316 1.00 0.00 H new ATOM 0 HD22 LEU A 547 1.385 8.863 0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 547 0.858 7.193 0.767 1.00 0.00 H new ATOM 606 N MET A 548 0.148 5.757 2.561 1.00 0.00 N ATOM 607 CA MET A 548 -1.053 4.951 2.352 1.00 0.00 C ATOM 608 C MET A 548 -0.717 3.464 2.320 1.00 0.00 C ATOM 609 O MET A 548 -1.551 2.637 1.953 1.00 0.00 O ATOM 610 CB MET A 548 -1.754 5.355 1.053 1.00 0.00 C ATOM 611 CG MET A 548 -3.066 6.092 1.268 1.00 0.00 C ATOM 612 SD MET A 548 -2.890 7.880 1.128 1.00 0.00 S ATOM 613 CE MET A 548 -4.512 8.422 1.660 1.00 0.00 C ATOM 0 H MET A 548 0.665 5.978 1.710 1.00 0.00 H new ATOM 0 HA MET A 548 -1.726 5.135 3.189 1.00 0.00 H new ATOM 0 HB2 MET A 548 -1.084 5.988 0.471 1.00 0.00 H new ATOM 0 HB3 MET A 548 -1.943 4.460 0.460 1.00 0.00 H new ATOM 0 HG2 MET A 548 -3.797 5.745 0.538 1.00 0.00 H new ATOM 0 HG3 MET A 548 -3.459 5.846 2.254 1.00 0.00 H new ATOM 0 HE1 MET A 548 -4.560 9.510 1.628 1.00 0.00 H new ATOM 0 HE2 MET A 548 -5.270 8.005 0.997 1.00 0.00 H new ATOM 0 HE3 MET A 548 -4.694 8.080 2.679 1.00 0.00 H new ATOM 623 N HIS A 549 0.506 3.130 2.715 1.00 0.00 N ATOM 624 CA HIS A 549 0.947 1.745 2.740 1.00 0.00 C ATOM 625 C HIS A 549 0.112 0.920 3.718 1.00 0.00 C ATOM 626 O HIS A 549 0.210 -0.305 3.750 1.00 0.00 O ATOM 627 CB HIS A 549 2.427 1.670 3.125 1.00 0.00 C ATOM 628 CG HIS A 549 2.704 2.102 4.533 1.00 0.00 C ATOM 629 ND1 HIS A 549 3.409 3.246 4.846 1.00 0.00 N ATOM 630 CD2 HIS A 549 2.368 1.536 5.716 1.00 0.00 C ATOM 631 CE1 HIS A 549 3.494 3.363 6.158 1.00 0.00 C ATOM 632 NE2 HIS A 549 2.870 2.340 6.710 1.00 0.00 N ATOM 0 H HIS A 549 1.209 3.802 3.022 1.00 0.00 H new ATOM 0 HA HIS A 549 0.814 1.329 1.741 1.00 0.00 H new ATOM 0 HB2 HIS A 549 2.777 0.646 2.993 1.00 0.00 H new ATOM 0 HB3 HIS A 549 3.003 2.294 2.442 1.00 0.00 H new ATOM 0 HD2 HIS A 549 1.809 0.622 5.853 1.00 0.00 H new ATOM 0 HE1 HIS A 549 3.990 4.161 6.690 1.00 0.00 H new ATOM 0 HE2 HIS A 549 2.776 2.173 7.712 1.00 0.00 H new ATOM 641 N ASN A 550 -0.690 1.595 4.533 1.00 0.00 N ATOM 642 CA ASN A 550 -1.510 0.908 5.517 1.00 0.00 C ATOM 643 C ASN A 550 -2.930 0.661 5.020 1.00 0.00 C ATOM 644 O ASN A 550 -3.550 -0.341 5.374 1.00 0.00 O ATOM 645 CB ASN A 550 -1.547 1.717 6.814 1.00 0.00 C ATOM 646 CG ASN A 550 -0.363 1.423 7.714 1.00 0.00 C ATOM 647 OD1 ASN A 550 0.034 0.270 7.880 1.00 0.00 O ATOM 648 ND2 ASN A 550 0.207 2.469 8.302 1.00 0.00 N ATOM 0 H ASN A 550 -0.788 2.610 4.531 1.00 0.00 H new ATOM 0 HA ASN A 550 -1.056 -0.066 5.697 1.00 0.00 H new ATOM 0 HB2 ASN A 550 -1.563 2.780 6.575 1.00 0.00 H new ATOM 0 HB3 ASN A 550 -2.470 1.497 7.350 1.00 0.00 H new ATOM 0 HD21 ASN A 550 1.007 2.333 8.920 1.00 0.00 H new ATOM 0 HD22 ASN A 550 -0.156 3.408 8.136 1.00 0.00 H new ATOM 655 N GLN A 551 -3.445 1.575 4.209 1.00 0.00 N ATOM 656 CA GLN A 551 -4.797 1.441 3.678 1.00 0.00 C ATOM 657 C GLN A 551 -4.888 0.248 2.734 1.00 0.00 C ATOM 658 O GLN A 551 -4.998 0.406 1.518 1.00 0.00 O ATOM 659 CB GLN A 551 -5.222 2.718 2.953 1.00 0.00 C ATOM 660 CG GLN A 551 -4.284 3.118 1.830 1.00 0.00 C ATOM 661 CD GLN A 551 -5.022 3.630 0.609 1.00 0.00 C ATOM 662 OE1 GLN A 551 -6.126 4.162 0.717 1.00 0.00 O ATOM 663 NE2 GLN A 551 -4.416 3.471 -0.561 1.00 0.00 N ATOM 0 H GLN A 551 -2.951 2.414 3.905 1.00 0.00 H new ATOM 0 HA GLN A 551 -5.474 1.275 4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -6.224 2.579 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -5.281 3.533 3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -3.603 3.890 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 551 -3.674 2.260 1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 551 -3.500 3.024 -0.604 1.00 0.00 H new ATOM 0 HE22 GLN A 551 -4.866 3.796 -1.417 1.00 0.00 H new ATOM 672 N ASP A 552 -4.832 -0.947 3.309 1.00 0.00 N ATOM 673 CA ASP A 552 -4.899 -2.180 2.537 1.00 0.00 C ATOM 674 C ASP A 552 -6.322 -2.726 2.483 1.00 0.00 C ATOM 675 O ASP A 552 -6.526 -3.916 2.256 1.00 0.00 O ATOM 676 CB ASP A 552 -3.968 -3.230 3.143 1.00 0.00 C ATOM 677 CG ASP A 552 -4.350 -3.590 4.566 1.00 0.00 C ATOM 678 OD1 ASP A 552 -5.513 -3.987 4.785 1.00 0.00 O ATOM 679 OD2 ASP A 552 -3.485 -3.475 5.460 1.00 0.00 O ATOM 0 H ASP A 552 -4.740 -1.088 4.315 1.00 0.00 H new ATOM 0 HA ASP A 552 -4.582 -1.954 1.519 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -3.988 -4.128 2.526 1.00 0.00 H new ATOM 0 HB3 ASP A 552 -2.944 -2.856 3.128 1.00 0.00 H new ATOM 684 N GLY A 553 -7.299 -1.855 2.705 1.00 0.00 N ATOM 685 CA GLY A 553 -8.688 -2.274 2.692 1.00 0.00 C ATOM 686 C GLY A 553 -9.389 -1.927 3.988 1.00 0.00 C ATOM 687 O GLY A 553 -10.588 -1.645 4.002 1.00 0.00 O ATOM 0 H GLY A 553 -7.154 -0.863 2.894 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -9.205 -1.796 1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -8.742 -3.350 2.526 1.00 0.00 H new ATOM 691 N LEU A 554 -8.629 -1.929 5.077 1.00 0.00 N ATOM 692 CA LEU A 554 -9.165 -1.593 6.389 1.00 0.00 C ATOM 693 C LEU A 554 -9.689 -0.167 6.383 1.00 0.00 C ATOM 694 O LEU A 554 -10.866 0.086 6.646 1.00 0.00 O ATOM 695 CB LEU A 554 -8.073 -1.722 7.450 1.00 0.00 C ATOM 696 CG LEU A 554 -7.150 -2.934 7.292 1.00 0.00 C ATOM 697 CD1 LEU A 554 -5.711 -2.487 7.071 1.00 0.00 C ATOM 698 CD2 LEU A 554 -7.246 -3.843 8.509 1.00 0.00 C ATOM 0 H LEU A 554 -7.636 -2.161 5.076 1.00 0.00 H new ATOM 0 HA LEU A 554 -9.978 -2.280 6.621 1.00 0.00 H new ATOM 0 HB2 LEU A 554 -7.465 -0.818 7.434 1.00 0.00 H new ATOM 0 HB3 LEU A 554 -8.546 -1.771 8.431 1.00 0.00 H new ATOM 0 HG LEU A 554 -7.473 -3.497 6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -5.071 -3.362 6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -5.653 -1.880 6.168 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -5.377 -1.899 7.926 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -6.583 -4.698 8.378 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -6.952 -3.289 9.401 1.00 0.00 H new ATOM 0 HD23 LEU A 554 -8.272 -4.193 8.621 1.00 0.00 H new ATOM 710 N ILE A 555 -8.793 0.756 6.074 1.00 0.00 N ATOM 711 CA ILE A 555 -9.114 2.168 6.014 1.00 0.00 C ATOM 712 C ILE A 555 -9.945 2.480 4.772 1.00 0.00 C ATOM 713 O ILE A 555 -9.519 3.221 3.886 1.00 0.00 O ATOM 714 CB ILE A 555 -7.812 2.990 6.000 1.00 0.00 C ATOM 715 CG1 ILE A 555 -7.002 2.757 7.285 1.00 0.00 C ATOM 716 CG2 ILE A 555 -8.093 4.473 5.802 1.00 0.00 C ATOM 717 CD1 ILE A 555 -7.841 2.409 8.498 1.00 0.00 C ATOM 0 H ILE A 555 -7.819 0.544 5.857 1.00 0.00 H new ATOM 0 HA ILE A 555 -9.702 2.434 6.893 1.00 0.00 H new ATOM 0 HB ILE A 555 -7.217 2.648 5.153 1.00 0.00 H new ATOM 0 HG12 ILE A 555 -6.288 1.953 7.109 1.00 0.00 H new ATOM 0 HG13 ILE A 555 -6.424 3.655 7.504 1.00 0.00 H new ATOM 0 HG21 ILE A 555 -7.153 5.024 5.797 1.00 0.00 H new ATOM 0 HG22 ILE A 555 -8.606 4.622 4.852 1.00 0.00 H new ATOM 0 HG23 ILE A 555 -8.722 4.836 6.615 1.00 0.00 H new ATOM 0 HD11 ILE A 555 -7.191 2.261 9.360 1.00 0.00 H new ATOM 0 HD12 ILE A 555 -8.537 3.222 8.704 1.00 0.00 H new ATOM 0 HD13 ILE A 555 -8.399 1.493 8.304 1.00 0.00 H new ATOM 729 N CYS A 556 -11.135 1.898 4.720 1.00 0.00 N ATOM 730 CA CYS A 556 -12.044 2.093 3.596 1.00 0.00 C ATOM 731 C CYS A 556 -12.687 3.482 3.631 1.00 0.00 C ATOM 732 O CYS A 556 -13.366 3.878 2.685 1.00 0.00 O ATOM 733 CB CYS A 556 -13.132 1.016 3.606 1.00 0.00 C ATOM 734 SG CYS A 556 -13.442 0.252 1.980 1.00 0.00 S ATOM 0 H CYS A 556 -11.497 1.282 5.448 1.00 0.00 H new ATOM 0 HA CYS A 556 -11.462 2.013 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 556 -12.849 0.236 4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 556 -14.060 1.456 3.971 1.00 0.00 H new