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 Single : A 512 ASN : amide:sc= -0.609 K(o=-0.61,f=-3.6!) USER MOD Single : A 514 ASN : amide:sc= -0.04 K(o=-0.04,f=-0.88) USER MOD Single : A 516 HIS : no HD1:sc= -3.4! K(o=-3.4!,f=-1.1) USER MOD Single : A 517 TYR OH : rot 180:sc= 0 USER MOD Single : A 519 THR OG1 : rot -132:sc= 0.451! USER MOD Single : A 520 THR OG1 : rot 32:sc= 1.09 USER MOD Single : A 521 GLN : amide:sc= -2.8 K(o=-2.8,f=-1.7) 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= -3.88! C(o=-3.9!,f=-3.2!) USER MOD Single : A 550 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.4!) USER MOD Single : A 551 GLN : amide:sc= -5.84! C(o=-5.8!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 511 -12.004 -2.415 0.155 1.00 0.00 N ATOM 67 CA CYS A 511 -12.264 -3.068 1.433 1.00 0.00 C ATOM 68 C CYS A 511 -11.784 -4.516 1.421 1.00 0.00 C ATOM 69 O CYS A 511 -12.580 -5.450 1.323 1.00 0.00 O ATOM 70 CB CYS A 511 -13.755 -2.992 1.773 1.00 0.00 C ATOM 71 SG CYS A 511 -14.118 -2.076 3.307 1.00 0.00 S ATOM 0 HA CYS A 511 -11.703 -2.541 2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 511 -14.283 -2.518 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 511 -14.149 -4.004 1.864 1.00 0.00 H new ATOM 76 N ASN A 512 -10.472 -4.684 1.529 1.00 0.00 N ATOM 77 CA ASN A 512 -9.856 -6.005 1.542 1.00 0.00 C ATOM 78 C ASN A 512 -8.501 -5.944 2.243 1.00 0.00 C ATOM 79 O ASN A 512 -7.457 -5.895 1.592 1.00 0.00 O ATOM 80 CB ASN A 512 -9.687 -6.529 0.115 1.00 0.00 C ATOM 81 CG ASN A 512 -10.906 -7.290 -0.369 1.00 0.00 C ATOM 82 OD1 ASN A 512 -11.726 -7.745 0.429 1.00 0.00 O ATOM 83 ND2 ASN A 512 -11.032 -7.434 -1.684 1.00 0.00 N ATOM 0 H ASN A 512 -9.808 -3.914 1.610 1.00 0.00 H new ATOM 0 HA ASN A 512 -10.507 -6.688 2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 512 -9.494 -5.692 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 512 -8.814 -7.180 0.071 1.00 0.00 H new ATOM 0 HD21 ASN A 512 -11.832 -7.938 -2.068 1.00 0.00 H new ATOM 0 HD22 ASN A 512 -10.329 -7.041 -2.310 1.00 0.00 H new ATOM 90 N PRO A 513 -8.504 -5.941 3.588 1.00 0.00 N ATOM 91 CA PRO A 513 -7.276 -5.876 4.392 1.00 0.00 C ATOM 92 C PRO A 513 -6.357 -7.070 4.151 1.00 0.00 C ATOM 93 O PRO A 513 -5.180 -7.041 4.511 1.00 0.00 O ATOM 94 CB PRO A 513 -7.784 -5.870 5.842 1.00 0.00 C ATOM 95 CG PRO A 513 -9.222 -5.489 5.754 1.00 0.00 C ATOM 96 CD PRO A 513 -9.708 -6.003 4.429 1.00 0.00 C ATOM 0 HA PRO A 513 -6.677 -5.002 4.138 1.00 0.00 H new ATOM 0 HB2 PRO A 513 -7.664 -6.850 6.305 1.00 0.00 H new ATOM 0 HB3 PRO A 513 -7.226 -5.159 6.451 1.00 0.00 H new ATOM 0 HG2 PRO A 513 -9.792 -5.926 6.574 1.00 0.00 H new ATOM 0 HG3 PRO A 513 -9.344 -4.408 5.821 1.00 0.00 H new ATOM 0 HD2 PRO A 513 -10.094 -7.020 4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 513 -10.513 -5.387 4.028 1.00 0.00 H new ATOM 104 N ASN A 514 -6.902 -8.118 3.544 1.00 0.00 N ATOM 105 CA ASN A 514 -6.136 -9.323 3.254 1.00 0.00 C ATOM 106 C ASN A 514 -4.912 -9.009 2.395 1.00 0.00 C ATOM 107 O ASN A 514 -3.821 -9.519 2.648 1.00 0.00 O ATOM 108 CB ASN A 514 -7.033 -10.347 2.551 1.00 0.00 C ATOM 109 CG ASN A 514 -6.266 -11.562 2.060 1.00 0.00 C ATOM 110 OD1 ASN A 514 -5.255 -11.951 2.645 1.00 0.00 O ATOM 111 ND2 ASN A 514 -6.745 -12.167 0.979 1.00 0.00 N ATOM 0 H ASN A 514 -7.876 -8.157 3.242 1.00 0.00 H new ATOM 0 HA ASN A 514 -5.781 -9.740 4.196 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -7.815 -10.670 3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -7.528 -9.870 1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -6.272 -12.988 0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -7.586 -11.810 0.526 1.00 0.00 H new ATOM 118 N LEU A 515 -5.098 -8.172 1.379 1.00 0.00 N ATOM 119 CA LEU A 515 -4.003 -7.800 0.489 1.00 0.00 C ATOM 120 C LEU A 515 -3.143 -6.700 1.107 1.00 0.00 C ATOM 121 O LEU A 515 -3.206 -5.543 0.693 1.00 0.00 O ATOM 122 CB LEU A 515 -4.545 -7.342 -0.866 1.00 0.00 C ATOM 123 CG LEU A 515 -5.543 -6.182 -0.808 1.00 0.00 C ATOM 124 CD1 LEU A 515 -5.006 -4.974 -1.560 1.00 0.00 C ATOM 125 CD2 LEU A 515 -6.890 -6.607 -1.374 1.00 0.00 C ATOM 0 H LEU A 515 -5.993 -7.740 1.152 1.00 0.00 H new ATOM 0 HA LEU A 515 -3.379 -8.681 0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -3.705 -7.047 -1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -5.026 -8.190 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 515 -5.681 -5.902 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.730 -4.161 -1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -4.066 -4.653 -1.110 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.836 -5.241 -2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -7.586 -5.770 -1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -6.767 -6.916 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -7.283 -7.440 -0.792 1.00 0.00 H new ATOM 137 N HIS A 516 -2.343 -7.072 2.100 1.00 0.00 N ATOM 138 CA HIS A 516 -1.468 -6.120 2.780 1.00 0.00 C ATOM 139 C HIS A 516 -0.105 -6.019 2.095 1.00 0.00 C ATOM 140 O HIS A 516 0.715 -5.174 2.455 1.00 0.00 O ATOM 141 CB HIS A 516 -1.285 -6.525 4.244 1.00 0.00 C ATOM 142 CG HIS A 516 -0.810 -7.934 4.420 1.00 0.00 C ATOM 143 ND1 HIS A 516 0.524 -8.272 4.512 1.00 0.00 N ATOM 144 CD2 HIS A 516 -1.499 -9.095 4.522 1.00 0.00 C ATOM 145 CE1 HIS A 516 0.634 -9.581 4.661 1.00 0.00 C ATOM 146 NE2 HIS A 516 -0.578 -10.103 4.672 1.00 0.00 N ATOM 0 H HIS A 516 -2.281 -8.027 2.453 1.00 0.00 H new ATOM 0 HA HIS A 516 -1.943 -5.140 2.730 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -0.571 -5.848 4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -2.233 -6.402 4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -2.573 -9.208 4.491 1.00 0.00 H new ATOM 0 HE1 HIS A 516 1.559 -10.130 4.757 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -0.796 -11.094 4.775 1.00 0.00 H new ATOM 155 N TYR A 517 0.137 -6.885 1.115 1.00 0.00 N ATOM 156 CA TYR A 517 1.407 -6.889 0.397 1.00 0.00 C ATOM 157 C TYR A 517 1.505 -5.722 -0.584 1.00 0.00 C ATOM 158 O TYR A 517 2.597 -5.221 -0.853 1.00 0.00 O ATOM 159 CB TYR A 517 1.582 -8.211 -0.352 1.00 0.00 C ATOM 160 CG TYR A 517 1.485 -9.430 0.537 1.00 0.00 C ATOM 161 CD1 TYR A 517 2.363 -9.611 1.599 1.00 0.00 C ATOM 162 CD2 TYR A 517 0.516 -10.400 0.315 1.00 0.00 C ATOM 163 CE1 TYR A 517 2.277 -10.723 2.414 1.00 0.00 C ATOM 164 CE2 TYR A 517 0.424 -11.515 1.126 1.00 0.00 C ATOM 165 CZ TYR A 517 1.306 -11.672 2.174 1.00 0.00 C ATOM 166 OH TYR A 517 1.217 -12.781 2.984 1.00 0.00 O ATOM 0 H TYR A 517 -0.528 -7.591 0.801 1.00 0.00 H new ATOM 0 HA TYR A 517 2.203 -6.777 1.133 1.00 0.00 H new ATOM 0 HB2 TYR A 517 0.824 -8.280 -1.132 1.00 0.00 H new ATOM 0 HB3 TYR A 517 2.552 -8.211 -0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 517 3.125 -8.870 1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 517 -0.177 -10.281 -0.505 1.00 0.00 H new ATOM 0 HE1 TYR A 517 2.967 -10.848 3.235 1.00 0.00 H new ATOM 0 HE2 TYR A 517 -0.335 -12.260 0.940 1.00 0.00 H new ATOM 0 HH TYR A 517 0.479 -13.350 2.680 1.00 0.00 H new ATOM 176 N TRP A 518 0.368 -5.296 -1.126 1.00 0.00 N ATOM 177 CA TRP A 518 0.349 -4.193 -2.085 1.00 0.00 C ATOM 178 C TRP A 518 -0.460 -3.001 -1.574 1.00 0.00 C ATOM 179 O TRP A 518 -0.570 -1.990 -2.262 1.00 0.00 O ATOM 180 CB TRP A 518 -0.216 -4.669 -3.424 1.00 0.00 C ATOM 181 CG TRP A 518 0.808 -5.325 -4.299 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.665 -4.708 -5.164 1.00 0.00 C ATOM 183 CD2 TRP A 518 1.083 -6.728 -4.392 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.457 -5.642 -5.789 1.00 0.00 N ATOM 185 CE2 TRP A 518 2.118 -6.889 -5.332 1.00 0.00 C ATOM 186 CE3 TRP A 518 0.555 -7.863 -3.770 1.00 0.00 C ATOM 187 CZ2 TRP A 518 2.634 -8.138 -5.665 1.00 0.00 C ATOM 188 CZ3 TRP A 518 1.068 -9.103 -4.102 1.00 0.00 C ATOM 189 CH2 TRP A 518 2.099 -9.232 -5.042 1.00 0.00 C ATOM 0 H TRP A 518 -0.548 -5.694 -0.920 1.00 0.00 H new ATOM 0 HA TRP A 518 1.378 -3.861 -2.218 1.00 0.00 H new ATOM 0 HB2 TRP A 518 -1.029 -5.371 -3.239 1.00 0.00 H new ATOM 0 HB3 TRP A 518 -0.644 -3.818 -3.953 1.00 0.00 H new ATOM 0 HD1 TRP A 518 1.714 -3.642 -5.333 1.00 0.00 H new ATOM 0 HE1 TRP A 518 3.179 -5.440 -6.480 1.00 0.00 H new ATOM 0 HE3 TRP A 518 -0.239 -7.773 -3.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 3.428 -8.240 -6.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 0.667 -9.987 -3.629 1.00 0.00 H new ATOM 0 HH2 TRP A 518 2.479 -10.215 -5.279 1.00 0.00 H new ATOM 200 N THR A 519 -1.018 -3.123 -0.370 1.00 0.00 N ATOM 201 CA THR A 519 -1.814 -2.049 0.230 1.00 0.00 C ATOM 202 C THR A 519 -2.870 -1.520 -0.750 1.00 0.00 C ATOM 203 O THR A 519 -4.043 -1.876 -0.655 1.00 0.00 O ATOM 204 CB THR A 519 -0.902 -0.913 0.730 1.00 0.00 C ATOM 205 OG1 THR A 519 -0.669 0.050 -0.286 1.00 0.00 O ATOM 206 CG2 THR A 519 0.446 -1.404 1.218 1.00 0.00 C ATOM 0 H THR A 519 -0.934 -3.957 0.212 1.00 0.00 H new ATOM 0 HA THR A 519 -2.344 -2.463 1.088 1.00 0.00 H new ATOM 0 HB THR A 519 -1.440 -0.467 1.567 1.00 0.00 H new ATOM 0 HG1 THR A 519 0.291 0.241 -0.342 1.00 0.00 H new ATOM 0 HG21 THR A 519 1.041 -0.556 1.557 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.302 -2.100 2.045 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.965 -1.910 0.404 1.00 0.00 H new ATOM 214 N THR A 520 -2.449 -0.684 -1.695 1.00 0.00 N ATOM 215 CA THR A 520 -3.354 -0.124 -2.688 1.00 0.00 C ATOM 216 C THR A 520 -2.564 0.770 -3.631 1.00 0.00 C ATOM 217 O THR A 520 -2.451 0.491 -4.825 1.00 0.00 O ATOM 218 CB THR A 520 -4.476 0.669 -2.009 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.531 -0.190 -1.614 1.00 0.00 O ATOM 220 CG2 THR A 520 -5.070 1.742 -2.893 1.00 0.00 C ATOM 0 H THR A 520 -1.480 -0.379 -1.792 1.00 0.00 H new ATOM 0 HA THR A 520 -3.814 -0.933 -3.255 1.00 0.00 H new ATOM 0 HB THR A 520 -4.009 1.146 -1.147 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.166 -1.067 -1.373 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.858 2.265 -2.351 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.293 2.451 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.488 1.284 -3.790 1.00 0.00 H new ATOM 228 N GLN A 521 -1.985 1.825 -3.071 1.00 0.00 N ATOM 229 CA GLN A 521 -1.162 2.735 -3.848 1.00 0.00 C ATOM 230 C GLN A 521 0.155 2.061 -4.180 1.00 0.00 C ATOM 231 O GLN A 521 0.919 2.538 -5.020 1.00 0.00 O ATOM 232 CB GLN A 521 -0.922 4.036 -3.082 1.00 0.00 C ATOM 233 CG GLN A 521 -2.176 4.878 -2.909 1.00 0.00 C ATOM 234 CD GLN A 521 -1.939 6.347 -3.199 1.00 0.00 C ATOM 235 OE1 GLN A 521 -1.634 6.727 -4.330 1.00 0.00 O ATOM 236 NE2 GLN A 521 -2.077 7.181 -2.176 1.00 0.00 N ATOM 0 H GLN A 521 -2.071 2.069 -2.084 1.00 0.00 H new ATOM 0 HA GLN A 521 -1.682 2.984 -4.773 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -0.514 3.800 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.169 4.624 -3.607 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -2.955 4.502 -3.572 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -2.545 4.768 -1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -2.331 6.822 -1.256 1.00 0.00 H new ATOM 0 HE22 GLN A 521 -1.929 8.181 -2.310 1.00 0.00 H new ATOM 245 N ASP A 522 0.405 0.933 -3.523 1.00 0.00 N ATOM 246 CA ASP A 522 1.614 0.180 -3.757 1.00 0.00 C ATOM 247 C ASP A 522 1.396 -0.873 -4.841 1.00 0.00 C ATOM 248 O ASP A 522 2.346 -1.492 -5.322 1.00 0.00 O ATOM 249 CB ASP A 522 2.114 -0.475 -2.469 1.00 0.00 C ATOM 250 CG ASP A 522 2.603 0.543 -1.461 1.00 0.00 C ATOM 251 OD1 ASP A 522 3.400 1.423 -1.846 1.00 0.00 O ATOM 252 OD2 ASP A 522 2.189 0.460 -0.285 1.00 0.00 O ATOM 0 H ASP A 522 -0.219 0.527 -2.826 1.00 0.00 H new ATOM 0 HA ASP A 522 2.378 0.877 -4.101 1.00 0.00 H new ATOM 0 HB2 ASP A 522 1.310 -1.064 -2.027 1.00 0.00 H new ATOM 0 HB3 ASP A 522 2.923 -1.167 -2.706 1.00 0.00 H new ATOM 257 N GLU A 523 0.135 -1.078 -5.217 1.00 0.00 N ATOM 258 CA GLU A 523 -0.221 -2.057 -6.237 1.00 0.00 C ATOM 259 C GLU A 523 0.707 -1.965 -7.450 1.00 0.00 C ATOM 260 O GLU A 523 0.910 -2.949 -8.161 1.00 0.00 O ATOM 261 CB GLU A 523 -1.674 -1.848 -6.671 1.00 0.00 C ATOM 262 CG GLU A 523 -1.887 -0.610 -7.530 1.00 0.00 C ATOM 263 CD GLU A 523 -2.336 -0.945 -8.940 1.00 0.00 C ATOM 264 OE1 GLU A 523 -3.557 -1.099 -9.153 1.00 0.00 O ATOM 265 OE2 GLU A 523 -1.466 -1.055 -9.830 1.00 0.00 O ATOM 0 H GLU A 523 -0.661 -0.574 -4.826 1.00 0.00 H new ATOM 0 HA GLU A 523 -0.108 -3.052 -5.805 1.00 0.00 H new ATOM 0 HB2 GLU A 523 -2.007 -2.725 -7.226 1.00 0.00 H new ATOM 0 HB3 GLU A 523 -2.302 -1.775 -5.783 1.00 0.00 H new ATOM 0 HG2 GLU A 523 -2.632 0.030 -7.058 1.00 0.00 H new ATOM 0 HG3 GLU A 523 -0.959 -0.040 -7.575 1.00 0.00 H new ATOM 272 N GLY A 524 1.269 -0.782 -7.678 1.00 0.00 N ATOM 273 CA GLY A 524 2.165 -0.596 -8.800 1.00 0.00 C ATOM 274 C GLY A 524 2.069 0.795 -9.389 1.00 0.00 C ATOM 275 O GLY A 524 2.072 0.962 -10.609 1.00 0.00 O ATOM 0 H GLY A 524 1.119 0.049 -7.106 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.190 -0.782 -8.478 1.00 0.00 H new ATOM 0 HA3 GLY A 524 1.935 -1.331 -9.571 1.00 0.00 H new ATOM 279 N ALA A 525 1.976 1.797 -8.522 1.00 0.00 N ATOM 280 CA ALA A 525 1.870 3.179 -8.970 1.00 0.00 C ATOM 281 C ALA A 525 3.205 3.908 -8.876 1.00 0.00 C ATOM 282 O ALA A 525 3.741 4.369 -9.884 1.00 0.00 O ATOM 283 CB ALA A 525 0.804 3.914 -8.170 1.00 0.00 C ATOM 0 H ALA A 525 1.972 1.678 -7.509 1.00 0.00 H new ATOM 0 HA ALA A 525 1.578 3.164 -10.020 1.00 0.00 H new ATOM 0 HB1 ALA A 525 0.736 4.945 -8.516 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -0.158 3.421 -8.307 1.00 0.00 H new ATOM 0 HB3 ALA A 525 1.070 3.903 -7.113 1.00 0.00 H new ATOM 289 N ALA A 526 3.740 4.008 -7.666 1.00 0.00 N ATOM 290 CA ALA A 526 5.016 4.679 -7.450 1.00 0.00 C ATOM 291 C ALA A 526 5.918 3.819 -6.591 1.00 0.00 C ATOM 292 O ALA A 526 6.635 4.309 -5.718 1.00 0.00 O ATOM 293 CB ALA A 526 4.805 6.044 -6.813 1.00 0.00 C ATOM 0 H ALA A 526 3.311 3.634 -6.820 1.00 0.00 H new ATOM 0 HA ALA A 526 5.498 4.830 -8.416 1.00 0.00 H new ATOM 0 HB1 ALA A 526 5.770 6.527 -6.661 1.00 0.00 H new ATOM 0 HB2 ALA A 526 4.190 6.660 -7.469 1.00 0.00 H new ATOM 0 HB3 ALA A 526 4.304 5.924 -5.853 1.00 0.00 H new ATOM 299 N ILE A 527 5.847 2.524 -6.839 1.00 0.00 N ATOM 300 CA ILE A 527 6.623 1.555 -6.095 1.00 0.00 C ATOM 301 C ILE A 527 7.925 1.174 -6.796 1.00 0.00 C ATOM 302 O ILE A 527 8.711 0.386 -6.274 1.00 0.00 O ATOM 303 CB ILE A 527 5.775 0.302 -5.833 1.00 0.00 C ATOM 304 CG1 ILE A 527 5.181 -0.249 -7.139 1.00 0.00 C ATOM 305 CG2 ILE A 527 4.660 0.663 -4.871 1.00 0.00 C ATOM 306 CD1 ILE A 527 6.214 -0.766 -8.117 1.00 0.00 C ATOM 0 H ILE A 527 5.251 2.117 -7.560 1.00 0.00 H new ATOM 0 HA ILE A 527 6.901 2.021 -5.150 1.00 0.00 H new ATOM 0 HB ILE A 527 6.410 -0.473 -5.403 1.00 0.00 H new ATOM 0 HG12 ILE A 527 4.488 -1.055 -6.899 1.00 0.00 H new ATOM 0 HG13 ILE A 527 4.600 0.537 -7.622 1.00 0.00 H new ATOM 0 HG21 ILE A 527 4.049 -0.218 -4.675 1.00 0.00 H new ATOM 0 HG22 ILE A 527 5.089 1.022 -3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 527 4.040 1.445 -5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 527 5.714 -1.137 -9.012 1.00 0.00 H new ATOM 0 HD12 ILE A 527 6.893 0.042 -8.389 1.00 0.00 H new ATOM 0 HD13 ILE A 527 6.779 -1.575 -7.655 1.00 0.00 H new ATOM 318 N GLY A 528 8.142 1.724 -7.983 1.00 0.00 N ATOM 319 CA GLY A 528 9.341 1.411 -8.739 1.00 0.00 C ATOM 320 C GLY A 528 10.635 1.690 -7.991 1.00 0.00 C ATOM 321 O GLY A 528 11.692 1.203 -8.391 1.00 0.00 O ATOM 0 H GLY A 528 7.509 2.382 -8.437 1.00 0.00 H new ATOM 0 HA2 GLY A 528 9.316 0.358 -9.021 1.00 0.00 H new ATOM 0 HA3 GLY A 528 9.336 1.988 -9.663 1.00 0.00 H new ATOM 325 N LEU A 529 10.575 2.476 -6.917 1.00 0.00 N ATOM 326 CA LEU A 529 11.785 2.795 -6.160 1.00 0.00 C ATOM 327 C LEU A 529 11.932 1.929 -4.911 1.00 0.00 C ATOM 328 O LEU A 529 13.047 1.616 -4.496 1.00 0.00 O ATOM 329 CB LEU A 529 11.817 4.282 -5.782 1.00 0.00 C ATOM 330 CG LEU A 529 10.473 4.902 -5.393 1.00 0.00 C ATOM 331 CD1 LEU A 529 10.236 4.760 -3.900 1.00 0.00 C ATOM 332 CD2 LEU A 529 10.426 6.367 -5.802 1.00 0.00 C ATOM 0 H LEU A 529 9.719 2.897 -6.556 1.00 0.00 H new ATOM 0 HA LEU A 529 12.631 2.576 -6.811 1.00 0.00 H new ATOM 0 HB2 LEU A 529 12.509 4.411 -4.950 1.00 0.00 H new ATOM 0 HB3 LEU A 529 12.224 4.842 -6.624 1.00 0.00 H new ATOM 0 HG LEU A 529 9.681 4.370 -5.920 1.00 0.00 H new ATOM 0 HD11 LEU A 529 9.276 5.206 -3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 529 10.230 3.704 -3.631 1.00 0.00 H new ATOM 0 HD13 LEU A 529 11.032 5.268 -3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 529 9.464 6.793 -5.518 1.00 0.00 H new ATOM 0 HD22 LEU A 529 11.226 6.911 -5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 529 10.555 6.448 -6.881 1.00 0.00 H new ATOM 344 N ALA A 530 10.810 1.557 -4.302 1.00 0.00 N ATOM 345 CA ALA A 530 10.837 0.746 -3.088 1.00 0.00 C ATOM 346 C ALA A 530 10.477 -0.715 -3.346 1.00 0.00 C ATOM 347 O ALA A 530 10.421 -1.515 -2.413 1.00 0.00 O ATOM 348 CB ALA A 530 9.891 1.327 -2.057 1.00 0.00 C ATOM 0 H ALA A 530 9.875 1.802 -4.627 1.00 0.00 H new ATOM 0 HA ALA A 530 11.861 0.767 -2.715 1.00 0.00 H new ATOM 0 HB1 ALA A 530 9.917 0.716 -1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.197 2.345 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 530 8.878 1.338 -2.458 1.00 0.00 H new ATOM 354 N TRP A 531 10.224 -1.065 -4.600 1.00 0.00 N ATOM 355 CA TRP A 531 9.856 -2.436 -4.945 1.00 0.00 C ATOM 356 C TRP A 531 11.048 -3.391 -4.873 1.00 0.00 C ATOM 357 O TRP A 531 11.098 -4.383 -5.600 1.00 0.00 O ATOM 358 CB TRP A 531 9.236 -2.474 -6.338 1.00 0.00 C ATOM 359 CG TRP A 531 8.618 -3.796 -6.682 1.00 0.00 C ATOM 360 CD1 TRP A 531 7.403 -4.261 -6.269 1.00 0.00 C ATOM 361 CD2 TRP A 531 9.182 -4.821 -7.508 1.00 0.00 C ATOM 362 NE1 TRP A 531 7.176 -5.513 -6.786 1.00 0.00 N ATOM 363 CE2 TRP A 531 8.253 -5.878 -7.551 1.00 0.00 C ATOM 364 CE3 TRP A 531 10.380 -4.947 -8.216 1.00 0.00 C ATOM 365 CZ2 TRP A 531 8.488 -7.046 -8.274 1.00 0.00 C ATOM 366 CZ3 TRP A 531 10.611 -6.106 -8.933 1.00 0.00 C ATOM 367 CH2 TRP A 531 9.668 -7.142 -8.957 1.00 0.00 C ATOM 0 H TRP A 531 10.266 -0.424 -5.393 1.00 0.00 H new ATOM 0 HA TRP A 531 9.126 -2.774 -4.209 1.00 0.00 H new ATOM 0 HB2 TRP A 531 8.475 -1.697 -6.410 1.00 0.00 H new ATOM 0 HB3 TRP A 531 10.003 -2.238 -7.075 1.00 0.00 H new ATOM 0 HD1 TRP A 531 6.720 -3.723 -5.629 1.00 0.00 H new ATOM 0 HE1 TRP A 531 6.342 -6.079 -6.627 1.00 0.00 H new ATOM 0 HE3 TRP A 531 11.112 -4.153 -8.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 7.764 -7.847 -8.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.534 -6.215 -9.484 1.00 0.00 H new ATOM 0 HH2 TRP A 531 9.878 -8.035 -9.527 1.00 0.00 H new ATOM 378 N ILE A 532 11.997 -3.099 -3.987 1.00 0.00 N ATOM 379 CA ILE A 532 13.171 -3.943 -3.822 1.00 0.00 C ATOM 380 C ILE A 532 13.808 -3.728 -2.450 1.00 0.00 C ATOM 381 O ILE A 532 14.822 -3.042 -2.328 1.00 0.00 O ATOM 382 CB ILE A 532 14.224 -3.670 -4.914 1.00 0.00 C ATOM 383 CG1 ILE A 532 14.609 -2.188 -4.927 1.00 0.00 C ATOM 384 CG2 ILE A 532 13.700 -4.100 -6.276 1.00 0.00 C ATOM 385 CD1 ILE A 532 16.099 -1.950 -4.821 1.00 0.00 C ATOM 0 H ILE A 532 11.973 -2.284 -3.374 1.00 0.00 H new ATOM 0 HA ILE A 532 12.834 -4.976 -3.910 1.00 0.00 H new ATOM 0 HB ILE A 532 15.116 -4.254 -4.689 1.00 0.00 H new ATOM 0 HG12 ILE A 532 14.241 -1.733 -5.847 1.00 0.00 H new ATOM 0 HG13 ILE A 532 14.109 -1.684 -4.100 1.00 0.00 H new ATOM 0 HG21 ILE A 532 14.455 -3.901 -7.036 1.00 0.00 H new ATOM 0 HG22 ILE A 532 13.475 -5.166 -6.259 1.00 0.00 H new ATOM 0 HG23 ILE A 532 12.794 -3.542 -6.510 1.00 0.00 H new ATOM 0 HD11 ILE A 532 16.298 -0.878 -4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 532 16.470 -2.375 -3.888 1.00 0.00 H new ATOM 0 HD13 ILE A 532 16.604 -2.425 -5.662 1.00 0.00 H new ATOM 397 N PRO A 533 13.209 -4.313 -1.393 1.00 0.00 N ATOM 398 CA PRO A 533 13.709 -4.187 -0.019 1.00 0.00 C ATOM 399 C PRO A 533 15.229 -4.297 0.074 1.00 0.00 C ATOM 400 O PRO A 533 15.772 -5.384 0.269 1.00 0.00 O ATOM 401 CB PRO A 533 13.048 -5.367 0.691 1.00 0.00 C ATOM 402 CG PRO A 533 11.765 -5.585 -0.037 1.00 0.00 C ATOM 403 CD PRO A 533 11.989 -5.140 -1.461 1.00 0.00 C ATOM 0 HA PRO A 533 13.476 -3.213 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 533 13.679 -6.255 0.653 1.00 0.00 H new ATOM 0 HB3 PRO A 533 12.872 -5.146 1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 533 11.474 -6.635 -0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 533 10.958 -5.015 0.423 1.00 0.00 H new ATOM 0 HD2 PRO A 533 12.122 -5.992 -2.128 1.00 0.00 H new ATOM 0 HD3 PRO A 533 11.141 -4.569 -1.838 1.00 0.00 H new ATOM 411 N TYR A 534 15.910 -3.164 -0.071 1.00 0.00 N ATOM 412 CA TYR A 534 17.367 -3.131 -0.007 1.00 0.00 C ATOM 413 C TYR A 534 17.857 -2.741 1.386 1.00 0.00 C ATOM 414 O TYR A 534 18.694 -3.424 1.974 1.00 0.00 O ATOM 415 CB TYR A 534 17.919 -2.152 -1.045 1.00 0.00 C ATOM 416 CG TYR A 534 19.379 -2.371 -1.370 1.00 0.00 C ATOM 417 CD1 TYR A 534 20.376 -1.936 -0.504 1.00 0.00 C ATOM 418 CD2 TYR A 534 19.762 -3.010 -2.543 1.00 0.00 C ATOM 419 CE1 TYR A 534 21.712 -2.133 -0.799 1.00 0.00 C ATOM 420 CE2 TYR A 534 21.096 -3.211 -2.844 1.00 0.00 C ATOM 421 CZ TYR A 534 22.066 -2.771 -1.969 1.00 0.00 C ATOM 422 OH TYR A 534 23.396 -2.969 -2.264 1.00 0.00 O ATOM 0 H TYR A 534 15.475 -2.256 -0.234 1.00 0.00 H new ATOM 0 HA TYR A 534 17.732 -4.135 -0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 534 17.335 -2.240 -1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 534 17.786 -1.134 -0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 534 20.102 -1.436 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 534 19.005 -3.355 -3.231 1.00 0.00 H new ATOM 0 HE1 TYR A 534 22.475 -1.789 -0.116 1.00 0.00 H new ATOM 0 HE2 TYR A 534 21.377 -3.710 -3.760 1.00 0.00 H new ATOM 0 HH TYR A 534 23.475 -3.433 -3.123 1.00 0.00 H new ATOM 432 N PHE A 535 17.339 -1.629 1.899 1.00 0.00 N ATOM 433 CA PHE A 535 17.733 -1.135 3.215 1.00 0.00 C ATOM 434 C PHE A 535 17.479 -2.173 4.305 1.00 0.00 C ATOM 435 O PHE A 535 18.240 -2.271 5.267 1.00 0.00 O ATOM 436 CB PHE A 535 16.979 0.155 3.543 1.00 0.00 C ATOM 437 CG PHE A 535 17.782 1.127 4.359 1.00 0.00 C ATOM 438 CD1 PHE A 535 18.148 0.824 5.661 1.00 0.00 C ATOM 439 CD2 PHE A 535 18.171 2.344 3.824 1.00 0.00 C ATOM 440 CE1 PHE A 535 18.887 1.716 6.414 1.00 0.00 C ATOM 441 CE2 PHE A 535 18.911 3.241 4.572 1.00 0.00 C ATOM 442 CZ PHE A 535 19.269 2.927 5.869 1.00 0.00 C ATOM 0 H PHE A 535 16.645 -1.052 1.423 1.00 0.00 H new ATOM 0 HA PHE A 535 18.804 -0.933 3.184 1.00 0.00 H new ATOM 0 HB2 PHE A 535 16.677 0.636 2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 535 16.066 -0.094 4.084 1.00 0.00 H new ATOM 0 HD1 PHE A 535 17.852 -0.121 6.092 1.00 0.00 H new ATOM 0 HD2 PHE A 535 17.893 2.595 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 535 19.166 1.467 7.427 1.00 0.00 H new ATOM 0 HE2 PHE A 535 19.209 4.186 4.143 1.00 0.00 H new ATOM 0 HZ PHE A 535 19.846 3.626 6.456 1.00 0.00 H new ATOM 452 N GLY A 536 16.409 -2.944 4.152 1.00 0.00 N ATOM 453 CA GLY A 536 16.085 -3.959 5.138 1.00 0.00 C ATOM 454 C GLY A 536 14.589 -4.131 5.328 1.00 0.00 C ATOM 455 O GLY A 536 14.045 -5.194 5.030 1.00 0.00 O ATOM 0 H GLY A 536 15.762 -2.885 3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 536 16.520 -4.910 4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 536 16.540 -3.692 6.092 1.00 0.00 H new ATOM 459 N PRO A 537 13.889 -3.094 5.822 1.00 0.00 N ATOM 460 CA PRO A 537 12.443 -3.151 6.040 1.00 0.00 C ATOM 461 C PRO A 537 11.696 -3.534 4.779 1.00 0.00 C ATOM 462 O PRO A 537 12.295 -3.947 3.785 1.00 0.00 O ATOM 463 CB PRO A 537 12.074 -1.722 6.466 1.00 0.00 C ATOM 464 CG PRO A 537 13.248 -0.885 6.090 1.00 0.00 C ATOM 465 CD PRO A 537 14.440 -1.788 6.198 1.00 0.00 C ATOM 0 HA PRO A 537 12.175 -3.905 6.781 1.00 0.00 H new ATOM 0 HB2 PRO A 537 11.170 -1.382 5.961 1.00 0.00 H new ATOM 0 HB3 PRO A 537 11.880 -1.669 7.537 1.00 0.00 H new ATOM 0 HG2 PRO A 537 13.143 -0.495 5.078 1.00 0.00 H new ATOM 0 HG3 PRO A 537 13.346 -0.026 6.754 1.00 0.00 H new ATOM 0 HD2 PRO A 537 15.244 -1.480 5.529 1.00 0.00 H new ATOM 0 HD3 PRO A 537 14.851 -1.797 7.207 1.00 0.00 H new ATOM 473 N ALA A 538 10.384 -3.388 4.822 1.00 0.00 N ATOM 474 CA ALA A 538 9.552 -3.711 3.678 1.00 0.00 C ATOM 475 C ALA A 538 9.881 -2.792 2.514 1.00 0.00 C ATOM 476 O ALA A 538 10.181 -3.250 1.414 1.00 0.00 O ATOM 477 CB ALA A 538 8.079 -3.605 4.039 1.00 0.00 C ATOM 0 H ALA A 538 9.872 -3.048 5.636 1.00 0.00 H new ATOM 0 HA ALA A 538 9.757 -4.739 3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 538 7.472 -3.851 3.168 1.00 0.00 H new ATOM 0 HB2 ALA A 538 7.852 -4.300 4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.856 -2.588 4.361 1.00 0.00 H new ATOM 483 N ALA A 539 9.835 -1.488 2.774 1.00 0.00 N ATOM 484 CA ALA A 539 10.138 -0.477 1.755 1.00 0.00 C ATOM 485 C ALA A 539 9.088 -0.445 0.654 1.00 0.00 C ATOM 486 O ALA A 539 8.579 0.614 0.287 1.00 0.00 O ATOM 487 CB ALA A 539 11.489 -0.750 1.134 1.00 0.00 C ATOM 0 H ALA A 539 9.590 -1.101 3.686 1.00 0.00 H new ATOM 0 HA ALA A 539 10.141 0.491 2.256 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.702 0.007 0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 539 12.257 -0.719 1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.483 -1.735 0.668 1.00 0.00 H new ATOM 493 N GLU A 540 8.795 -1.624 0.128 1.00 0.00 N ATOM 494 CA GLU A 540 7.828 -1.809 -0.948 1.00 0.00 C ATOM 495 C GLU A 540 6.617 -0.883 -0.810 1.00 0.00 C ATOM 496 O GLU A 540 5.987 -0.524 -1.805 1.00 0.00 O ATOM 497 CB GLU A 540 7.390 -3.270 -0.956 1.00 0.00 C ATOM 498 CG GLU A 540 8.047 -4.099 -2.048 1.00 0.00 C ATOM 499 CD GLU A 540 7.101 -4.412 -3.191 1.00 0.00 C ATOM 500 OE1 GLU A 540 6.197 -3.592 -3.456 1.00 0.00 O ATOM 501 OE2 GLU A 540 7.263 -5.479 -3.820 1.00 0.00 O ATOM 0 H GLU A 540 9.228 -2.494 0.440 1.00 0.00 H new ATOM 0 HA GLU A 540 8.305 -1.549 -1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 540 7.619 -3.714 0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 540 6.308 -3.315 -1.079 1.00 0.00 H new ATOM 0 HG2 GLU A 540 8.913 -3.562 -2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 540 8.415 -5.031 -1.620 1.00 0.00 H new ATOM 508 N GLY A 541 6.305 -0.488 0.421 1.00 0.00 N ATOM 509 CA GLY A 541 5.186 0.405 0.652 1.00 0.00 C ATOM 510 C GLY A 541 5.597 1.635 1.442 1.00 0.00 C ATOM 511 O GLY A 541 5.195 2.754 1.124 1.00 0.00 O ATOM 0 H GLY A 541 6.808 -0.771 1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 541 4.763 0.712 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 541 4.402 -0.127 1.191 1.00 0.00 H new ATOM 515 N ILE A 542 6.397 1.416 2.478 1.00 0.00 N ATOM 516 CA ILE A 542 6.874 2.498 3.339 1.00 0.00 C ATOM 517 C ILE A 542 7.877 3.407 2.629 1.00 0.00 C ATOM 518 O ILE A 542 8.014 4.578 2.986 1.00 0.00 O ATOM 519 CB ILE A 542 7.530 1.951 4.624 1.00 0.00 C ATOM 520 CG1 ILE A 542 8.476 0.790 4.296 1.00 0.00 C ATOM 521 CG2 ILE A 542 6.464 1.512 5.616 1.00 0.00 C ATOM 522 CD1 ILE A 542 9.930 1.086 4.587 1.00 0.00 C ATOM 0 H ILE A 542 6.733 0.491 2.746 1.00 0.00 H new ATOM 0 HA ILE A 542 5.991 3.082 3.597 1.00 0.00 H new ATOM 0 HB ILE A 542 8.117 2.749 5.079 1.00 0.00 H new ATOM 0 HG12 ILE A 542 8.172 -0.087 4.868 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.371 0.535 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.942 1.128 6.517 1.00 0.00 H new ATOM 0 HG22 ILE A 542 5.834 2.363 5.873 1.00 0.00 H new ATOM 0 HG23 ILE A 542 5.851 0.729 5.169 1.00 0.00 H new ATOM 0 HD11 ILE A 542 10.537 0.218 4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 542 10.252 1.943 3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 542 10.050 1.311 5.647 1.00 0.00 H new ATOM 534 N TYR A 543 8.576 2.878 1.629 1.00 0.00 N ATOM 535 CA TYR A 543 9.557 3.670 0.892 1.00 0.00 C ATOM 536 C TYR A 543 9.089 3.917 -0.537 1.00 0.00 C ATOM 537 O TYR A 543 9.684 4.706 -1.269 1.00 0.00 O ATOM 538 CB TYR A 543 10.919 2.969 0.883 1.00 0.00 C ATOM 539 CG TYR A 543 11.995 3.725 1.631 1.00 0.00 C ATOM 540 CD1 TYR A 543 12.253 5.062 1.352 1.00 0.00 C ATOM 541 CD2 TYR A 543 12.752 3.103 2.616 1.00 0.00 C ATOM 542 CE1 TYR A 543 13.236 5.755 2.032 1.00 0.00 C ATOM 543 CE2 TYR A 543 13.736 3.790 3.301 1.00 0.00 C ATOM 544 CZ TYR A 543 13.974 5.115 3.006 1.00 0.00 C ATOM 545 OH TYR A 543 14.953 5.803 3.684 1.00 0.00 O ATOM 0 H TYR A 543 8.483 1.913 1.312 1.00 0.00 H new ATOM 0 HA TYR A 543 9.660 4.631 1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.811 1.978 1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 543 11.238 2.826 -0.149 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.676 5.567 0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.568 2.065 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 543 13.426 6.793 1.802 1.00 0.00 H new ATOM 0 HE2 TYR A 543 14.316 3.291 4.064 1.00 0.00 H new ATOM 0 HH TYR A 543 15.378 5.209 4.337 1.00 0.00 H new ATOM 555 N ALA A 544 8.014 3.238 -0.921 1.00 0.00 N ATOM 556 CA ALA A 544 7.448 3.374 -2.250 1.00 0.00 C ATOM 557 C ALA A 544 6.239 4.293 -2.204 1.00 0.00 C ATOM 558 O ALA A 544 5.965 5.035 -3.148 1.00 0.00 O ATOM 559 CB ALA A 544 7.057 2.004 -2.767 1.00 0.00 C ATOM 0 H ALA A 544 7.515 2.582 -0.320 1.00 0.00 H new ATOM 0 HA ALA A 544 8.186 3.811 -2.923 1.00 0.00 H new ATOM 0 HB1 ALA A 544 6.631 2.100 -3.766 1.00 0.00 H new ATOM 0 HB2 ALA A 544 7.939 1.365 -2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 544 6.319 1.560 -2.099 1.00 0.00 H new ATOM 565 N GLU A 545 5.518 4.233 -1.089 1.00 0.00 N ATOM 566 CA GLU A 545 4.331 5.054 -0.900 1.00 0.00 C ATOM 567 C GLU A 545 4.488 5.989 0.295 1.00 0.00 C ATOM 568 O GLU A 545 3.968 7.105 0.298 1.00 0.00 O ATOM 569 CB GLU A 545 3.121 4.152 -0.684 1.00 0.00 C ATOM 570 CG GLU A 545 1.840 4.916 -0.402 1.00 0.00 C ATOM 571 CD GLU A 545 1.246 5.530 -1.656 1.00 0.00 C ATOM 572 OE1 GLU A 545 1.788 5.279 -2.754 1.00 0.00 O ATOM 573 OE2 GLU A 545 0.242 6.259 -1.544 1.00 0.00 O ATOM 0 H GLU A 545 5.737 3.622 -0.302 1.00 0.00 H new ATOM 0 HA GLU A 545 4.191 5.663 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 545 2.978 3.532 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 545 3.324 3.478 0.148 1.00 0.00 H new ATOM 0 HG2 GLU A 545 1.111 4.244 0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 545 2.042 5.703 0.324 1.00 0.00 H new ATOM 580 N GLY A 546 5.216 5.521 1.301 1.00 0.00 N ATOM 581 CA GLY A 546 5.453 6.303 2.501 1.00 0.00 C ATOM 582 C GLY A 546 4.246 7.098 2.968 1.00 0.00 C ATOM 583 O GLY A 546 4.395 8.237 3.411 1.00 0.00 O ATOM 0 H GLY A 546 5.653 4.599 1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 546 5.767 5.634 3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 546 6.279 6.990 2.317 1.00 0.00 H new ATOM 587 N LEU A 547 3.048 6.513 2.887 1.00 0.00 N ATOM 588 CA LEU A 547 1.853 7.222 3.332 1.00 0.00 C ATOM 589 C LEU A 547 0.607 6.330 3.314 1.00 0.00 C ATOM 590 O LEU A 547 0.003 6.086 4.359 1.00 0.00 O ATOM 591 CB LEU A 547 1.672 8.494 2.482 1.00 0.00 C ATOM 592 CG LEU A 547 0.337 8.663 1.743 1.00 0.00 C ATOM 593 CD1 LEU A 547 -0.140 10.104 1.830 1.00 0.00 C ATOM 594 CD2 LEU A 547 0.483 8.241 0.289 1.00 0.00 C ATOM 0 H LEU A 547 2.884 5.573 2.526 1.00 0.00 H new ATOM 0 HA LEU A 547 1.987 7.513 4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.809 9.357 3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.473 8.523 1.743 1.00 0.00 H new ATOM 0 HG LEU A 547 -0.407 8.024 2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -1.088 10.206 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.277 10.379 2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 547 0.602 10.761 1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -0.471 8.366 -0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 547 1.239 8.859 -0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 547 0.786 7.195 0.242 1.00 0.00 H new ATOM 606 N MET A 548 0.229 5.840 2.141 1.00 0.00 N ATOM 607 CA MET A 548 -0.940 4.972 2.022 1.00 0.00 C ATOM 608 C MET A 548 -0.535 3.502 2.032 1.00 0.00 C ATOM 609 O MET A 548 -1.348 2.624 1.742 1.00 0.00 O ATOM 610 CB MET A 548 -1.728 5.293 0.749 1.00 0.00 C ATOM 611 CG MET A 548 -3.032 6.032 1.009 1.00 0.00 C ATOM 612 SD MET A 548 -2.817 7.820 1.105 1.00 0.00 S ATOM 613 CE MET A 548 -4.086 8.252 2.293 1.00 0.00 C ATOM 0 H MET A 548 0.710 6.026 1.261 1.00 0.00 H new ATOM 0 HA MET A 548 -1.580 5.158 2.885 1.00 0.00 H new ATOM 0 HB2 MET A 548 -1.105 5.895 0.088 1.00 0.00 H new ATOM 0 HB3 MET A 548 -1.946 4.364 0.223 1.00 0.00 H new ATOM 0 HG2 MET A 548 -3.741 5.798 0.215 1.00 0.00 H new ATOM 0 HG3 MET A 548 -3.468 5.673 1.941 1.00 0.00 H new ATOM 0 HE1 MET A 548 -4.078 9.329 2.458 1.00 0.00 H new ATOM 0 HE2 MET A 548 -5.061 7.951 1.910 1.00 0.00 H new ATOM 0 HE3 MET A 548 -3.892 7.739 3.235 1.00 0.00 H new ATOM 623 N HIS A 549 0.720 3.236 2.377 1.00 0.00 N ATOM 624 CA HIS A 549 1.222 1.871 2.435 1.00 0.00 C ATOM 625 C HIS A 549 0.448 1.046 3.461 1.00 0.00 C ATOM 626 O HIS A 549 0.590 -0.173 3.526 1.00 0.00 O ATOM 627 CB HIS A 549 2.712 1.870 2.783 1.00 0.00 C ATOM 628 CG HIS A 549 3.005 2.357 4.170 1.00 0.00 C ATOM 629 ND1 HIS A 549 3.393 1.521 5.194 1.00 0.00 N ATOM 630 CD2 HIS A 549 2.964 3.604 4.699 1.00 0.00 C ATOM 631 CE1 HIS A 549 3.576 2.231 6.294 1.00 0.00 C ATOM 632 NE2 HIS A 549 3.324 3.496 6.019 1.00 0.00 N ATOM 0 H HIS A 549 1.407 3.949 2.621 1.00 0.00 H new ATOM 0 HA HIS A 549 1.083 1.418 1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 549 3.102 0.858 2.672 1.00 0.00 H new ATOM 0 HB3 HIS A 549 3.244 2.496 2.067 1.00 0.00 H new ATOM 0 HD2 HIS A 549 2.698 4.513 4.179 1.00 0.00 H new ATOM 0 HE1 HIS A 549 3.880 1.841 7.254 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.387 4.270 6.681 1.00 0.00 H new ATOM 641 N ASN A 550 -0.355 1.718 4.280 1.00 0.00 N ATOM 642 CA ASN A 550 -1.125 1.036 5.309 1.00 0.00 C ATOM 643 C ASN A 550 -2.549 0.731 4.856 1.00 0.00 C ATOM 644 O ASN A 550 -3.143 -0.257 5.287 1.00 0.00 O ATOM 645 CB ASN A 550 -1.152 1.879 6.582 1.00 0.00 C ATOM 646 CG ASN A 550 0.053 1.631 7.467 1.00 0.00 C ATOM 647 OD1 ASN A 550 0.586 0.522 7.514 1.00 0.00 O ATOM 648 ND2 ASN A 550 0.490 2.666 8.175 1.00 0.00 N ATOM 0 H ASN A 550 -0.488 2.729 4.250 1.00 0.00 H new ATOM 0 HA ASN A 550 -0.635 0.083 5.507 1.00 0.00 H new ATOM 0 HB2 ASN A 550 -1.191 2.935 6.314 1.00 0.00 H new ATOM 0 HB3 ASN A 550 -2.061 1.658 7.141 1.00 0.00 H new ATOM 0 HD21 ASN A 550 1.298 2.560 8.788 1.00 0.00 H new ATOM 0 HD22 ASN A 550 0.018 3.567 8.105 1.00 0.00 H new ATOM 655 N GLN A 551 -3.097 1.579 3.995 1.00 0.00 N ATOM 656 CA GLN A 551 -4.457 1.383 3.501 1.00 0.00 C ATOM 657 C GLN A 551 -4.533 0.151 2.607 1.00 0.00 C ATOM 658 O GLN A 551 -4.692 0.258 1.391 1.00 0.00 O ATOM 659 CB GLN A 551 -4.940 2.619 2.741 1.00 0.00 C ATOM 660 CG GLN A 551 -4.040 3.015 1.586 1.00 0.00 C ATOM 661 CD GLN A 551 -4.812 3.596 0.418 1.00 0.00 C ATOM 662 OE1 GLN A 551 -5.943 4.057 0.574 1.00 0.00 O ATOM 663 NE2 GLN A 551 -4.203 3.577 -0.762 1.00 0.00 N ATOM 0 H GLN A 551 -2.626 2.405 3.625 1.00 0.00 H new ATOM 0 HA GLN A 551 -5.109 1.228 4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -5.944 2.431 2.360 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -5.014 3.456 3.436 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -3.310 3.746 1.933 1.00 0.00 H new ATOM 0 HG3 GLN A 551 -3.482 2.142 1.249 1.00 0.00 H new ATOM 0 HE21 GLN A 551 -3.265 3.185 -0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 551 -4.673 3.954 -1.585 1.00 0.00 H new ATOM 672 N ASP A 552 -4.416 -1.019 3.224 1.00 0.00 N ATOM 673 CA ASP A 552 -4.468 -2.283 2.498 1.00 0.00 C ATOM 674 C ASP A 552 -5.875 -2.868 2.508 1.00 0.00 C ATOM 675 O ASP A 552 -6.054 -4.071 2.330 1.00 0.00 O ATOM 676 CB ASP A 552 -3.492 -3.284 3.116 1.00 0.00 C ATOM 677 CG ASP A 552 -3.713 -3.459 4.606 1.00 0.00 C ATOM 678 OD1 ASP A 552 -4.741 -4.055 4.988 1.00 0.00 O ATOM 679 OD2 ASP A 552 -2.856 -2.999 5.391 1.00 0.00 O ATOM 0 H ASP A 552 -4.284 -1.119 4.230 1.00 0.00 H new ATOM 0 HA ASP A 552 -4.184 -2.087 1.464 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -3.601 -4.248 2.619 1.00 0.00 H new ATOM 0 HB3 ASP A 552 -2.470 -2.948 2.940 1.00 0.00 H new ATOM 684 N GLY A 553 -6.867 -2.016 2.731 1.00 0.00 N ATOM 685 CA GLY A 553 -8.243 -2.472 2.777 1.00 0.00 C ATOM 686 C GLY A 553 -8.911 -2.099 4.083 1.00 0.00 C ATOM 687 O GLY A 553 -10.124 -1.907 4.141 1.00 0.00 O ATOM 0 H GLY A 553 -6.743 -1.015 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -8.799 -2.037 1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -8.273 -3.554 2.649 1.00 0.00 H new ATOM 691 N LEU A 554 -8.102 -1.981 5.130 1.00 0.00 N ATOM 692 CA LEU A 554 -8.595 -1.608 6.449 1.00 0.00 C ATOM 693 C LEU A 554 -9.215 -0.223 6.400 1.00 0.00 C ATOM 694 O LEU A 554 -10.372 -0.021 6.771 1.00 0.00 O ATOM 695 CB LEU A 554 -7.444 -1.605 7.452 1.00 0.00 C ATOM 696 CG LEU A 554 -6.478 -2.791 7.344 1.00 0.00 C ATOM 697 CD1 LEU A 554 -5.036 -2.308 7.337 1.00 0.00 C ATOM 698 CD2 LEU A 554 -6.707 -3.771 8.486 1.00 0.00 C ATOM 0 H LEU A 554 -7.095 -2.140 5.089 1.00 0.00 H new ATOM 0 HA LEU A 554 -9.348 -2.333 6.758 1.00 0.00 H new ATOM 0 HB2 LEU A 554 -6.877 -0.683 7.326 1.00 0.00 H new ATOM 0 HB3 LEU A 554 -7.861 -1.588 8.459 1.00 0.00 H new ATOM 0 HG LEU A 554 -6.671 -3.307 6.403 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -4.366 -3.164 7.260 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -4.878 -1.646 6.486 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -4.829 -1.767 8.261 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -6.013 -4.606 8.393 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -6.542 -3.266 9.438 1.00 0.00 H new ATOM 0 HD23 LEU A 554 -7.731 -4.144 8.446 1.00 0.00 H new ATOM 710 N ILE A 555 -8.420 0.724 5.930 1.00 0.00 N ATOM 711 CA ILE A 555 -8.837 2.106 5.805 1.00 0.00 C ATOM 712 C ILE A 555 -9.842 2.258 4.667 1.00 0.00 C ATOM 713 O ILE A 555 -9.564 2.881 3.644 1.00 0.00 O ATOM 714 CB ILE A 555 -7.605 2.990 5.553 1.00 0.00 C ATOM 715 CG1 ILE A 555 -6.650 2.967 6.759 1.00 0.00 C ATOM 716 CG2 ILE A 555 -8.001 4.419 5.210 1.00 0.00 C ATOM 717 CD1 ILE A 555 -7.307 2.598 8.075 1.00 0.00 C ATOM 0 H ILE A 555 -7.462 0.552 5.623 1.00 0.00 H new ATOM 0 HA ILE A 555 -9.321 2.420 6.730 1.00 0.00 H new ATOM 0 HB ILE A 555 -7.080 2.575 4.693 1.00 0.00 H new ATOM 0 HG12 ILE A 555 -5.847 2.258 6.557 1.00 0.00 H new ATOM 0 HG13 ILE A 555 -6.189 3.950 6.860 1.00 0.00 H new ATOM 0 HG21 ILE A 555 -7.104 5.014 5.039 1.00 0.00 H new ATOM 0 HG22 ILE A 555 -8.615 4.420 4.309 1.00 0.00 H new ATOM 0 HG23 ILE A 555 -8.568 4.848 6.036 1.00 0.00 H new ATOM 0 HD11 ILE A 555 -6.561 2.607 8.869 1.00 0.00 H new ATOM 0 HD12 ILE A 555 -8.091 3.320 8.305 1.00 0.00 H new ATOM 0 HD13 ILE A 555 -7.743 1.602 7.997 1.00 0.00 H new ATOM 729 N CYS A 556 -11.009 1.668 4.867 1.00 0.00 N ATOM 730 CA CYS A 556 -12.084 1.704 3.880 1.00 0.00 C ATOM 731 C CYS A 556 -12.738 3.086 3.804 1.00 0.00 C ATOM 732 O CYS A 556 -13.577 3.332 2.939 1.00 0.00 O ATOM 733 CB CYS A 556 -13.140 0.649 4.218 1.00 0.00 C ATOM 734 SG CYS A 556 -13.912 -0.130 2.764 1.00 0.00 S ATOM 0 H CYS A 556 -11.241 1.151 5.715 1.00 0.00 H new ATOM 0 HA CYS A 556 -11.646 1.487 2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 556 -12.679 -0.127 4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 556 -13.919 1.112 4.824 1.00 0.00 H new