USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 514 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 516 HIS : no HD1:sc= -0.0651 X(o=-0.065,f=-0.2) USER MOD Single : A 517 TYR OH : rot 163:sc= 0.117 USER MOD Single : A 519 THR OG1 : rot 180:sc= 0 USER MOD Single : A 520 THR OG1 : rot 180:sc= 0 USER MOD Single : A 521 GLN : amide:sc= -0.347 X(o=-0.35,f=-0.18) 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 -153:sc= -0.443 (180deg=-1.57!) USER MOD Single : A 549 HIS : no HD1:sc= -7.2! C(o=-7.2!,f=-7.9!) USER MOD Single : A 550 ASN : amide:sc= -1.52 K(o=-1.5,f=-10!) USER MOD Single : A 551 GLN : amide:sc= -6.52! C(o=-6.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.610 -3.502 3.948 1.00 0.00 N ATOM 105 CA ASN A 514 -3.259 -3.049 5.290 1.00 0.00 C ATOM 106 C ASN A 514 -3.019 -1.551 5.310 1.00 0.00 C ATOM 107 O ASN A 514 -3.777 -0.791 5.911 1.00 0.00 O ATOM 108 CB ASN A 514 -1.988 -3.746 5.750 1.00 0.00 C ATOM 109 CG ASN A 514 -2.265 -4.964 6.609 1.00 0.00 C ATOM 110 OD1 ASN A 514 -1.901 -5.006 7.783 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.914 -5.965 6.024 1.00 0.00 N ATOM 0 HA ASN A 514 -4.088 -3.290 5.955 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.408 -4.046 4.878 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.376 -3.041 6.313 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -3.129 -6.811 6.552 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -3.197 -5.887 5.047 1.00 0.00 H new ATOM 118 N LEU A 515 -1.938 -1.153 4.643 1.00 0.00 N ATOM 119 CA LEU A 515 -1.535 0.241 4.543 1.00 0.00 C ATOM 120 C LEU A 515 -1.788 0.999 5.843 1.00 0.00 C ATOM 121 O LEU A 515 -2.344 2.096 5.843 1.00 0.00 O ATOM 122 CB LEU A 515 -2.262 0.885 3.371 1.00 0.00 C ATOM 123 CG LEU A 515 -3.769 1.063 3.551 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.112 2.514 3.852 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.512 0.584 2.313 1.00 0.00 C ATOM 0 H LEU A 515 -1.315 -1.796 4.154 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.460 0.286 4.367 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -1.818 1.863 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.089 0.280 2.481 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.084 0.458 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.190 2.615 3.976 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.611 2.824 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -3.781 3.145 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.584 0.718 2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.188 1.162 1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.297 -0.471 2.145 1.00 0.00 H new ATOM 137 N HIS A 516 -1.375 0.392 6.950 1.00 0.00 N ATOM 138 CA HIS A 516 -1.552 0.992 8.267 1.00 0.00 C ATOM 139 C HIS A 516 -0.272 1.667 8.766 1.00 0.00 C ATOM 140 O HIS A 516 -0.286 2.327 9.804 1.00 0.00 O ATOM 141 CB HIS A 516 -2.000 -0.071 9.271 1.00 0.00 C ATOM 142 CG HIS A 516 -3.479 -0.308 9.272 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.405 0.713 9.297 1.00 0.00 N ATOM 144 CD2 HIS A 516 -4.192 -1.460 9.250 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.622 0.200 9.292 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.521 -1.116 9.262 1.00 0.00 N ATOM 0 H HIS A 516 -0.914 -0.518 6.961 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.319 1.761 8.176 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.490 -1.008 9.047 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.688 0.231 10.271 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.790 -2.462 9.227 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.544 0.762 9.309 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -6.303 -1.771 9.250 1.00 0.00 H new ATOM 155 N TYR A 517 0.834 1.505 8.038 1.00 0.00 N ATOM 156 CA TYR A 517 2.095 2.114 8.452 1.00 0.00 C ATOM 157 C TYR A 517 2.157 3.580 8.030 1.00 0.00 C ATOM 158 O TYR A 517 2.846 4.387 8.655 1.00 0.00 O ATOM 159 CB TYR A 517 3.297 1.325 7.894 1.00 0.00 C ATOM 160 CG TYR A 517 3.699 1.686 6.475 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.152 2.962 6.163 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.618 0.751 5.449 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.510 3.298 4.875 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.977 1.080 4.157 1.00 0.00 C ATOM 165 CZ TYR A 517 4.421 2.355 3.874 1.00 0.00 C ATOM 166 OH TYR A 517 4.779 2.685 2.588 1.00 0.00 O ATOM 0 H TYR A 517 0.882 0.966 7.173 1.00 0.00 H new ATOM 0 HA TYR A 517 2.146 2.077 9.540 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.153 1.484 8.550 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.062 0.261 7.930 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.225 3.704 6.944 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.269 -0.248 5.666 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.859 4.295 4.651 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.910 0.342 3.371 1.00 0.00 H new ATOM 0 HH TYR A 517 4.921 1.867 2.068 1.00 0.00 H new ATOM 176 N TRP A 518 1.434 3.919 6.967 1.00 0.00 N ATOM 177 CA TRP A 518 1.405 5.279 6.461 1.00 0.00 C ATOM 178 C TRP A 518 0.039 5.901 6.687 1.00 0.00 C ATOM 179 O TRP A 518 -0.986 5.324 6.323 1.00 0.00 O ATOM 180 CB TRP A 518 1.748 5.306 4.975 1.00 0.00 C ATOM 181 CG TRP A 518 2.475 6.548 4.559 1.00 0.00 C ATOM 182 CD1 TRP A 518 2.035 7.491 3.680 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.765 6.983 5.004 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.972 8.487 3.547 1.00 0.00 N ATOM 185 CE2 TRP A 518 4.044 8.198 4.350 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.713 6.464 5.891 1.00 0.00 C ATOM 187 CZ2 TRP A 518 5.227 8.901 4.556 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.887 7.163 6.095 1.00 0.00 C ATOM 189 CH2 TRP A 518 6.136 8.370 5.430 1.00 0.00 C ATOM 0 H TRP A 518 0.858 3.263 6.439 1.00 0.00 H new ATOM 0 HA TRP A 518 2.151 5.859 7.004 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.360 4.437 4.734 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.829 5.219 4.395 1.00 0.00 H new ATOM 0 HD1 TRP A 518 1.087 7.460 3.163 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.884 9.308 2.948 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.531 5.533 6.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 5.421 9.832 4.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.625 6.772 6.779 1.00 0.00 H new ATOM 0 HH2 TRP A 518 7.064 8.892 5.611 1.00 0.00 H new ATOM 200 N THR A 519 0.053 7.079 7.295 1.00 0.00 N ATOM 201 CA THR A 519 -1.158 7.844 7.605 1.00 0.00 C ATOM 202 C THR A 519 -2.379 7.370 6.813 1.00 0.00 C ATOM 203 O THR A 519 -3.401 7.009 7.396 1.00 0.00 O ATOM 204 CB THR A 519 -0.905 9.325 7.326 1.00 0.00 C ATOM 205 OG1 THR A 519 -2.119 10.054 7.326 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.216 9.572 6.001 1.00 0.00 C ATOM 0 H THR A 519 0.913 7.540 7.592 1.00 0.00 H new ATOM 0 HA THR A 519 -1.383 7.685 8.660 1.00 0.00 H new ATOM 0 HB THR A 519 -0.248 9.662 8.128 1.00 0.00 H new ATOM 0 HG1 THR A 519 -1.933 10.999 7.147 1.00 0.00 H new ATOM 0 HG21 THR A 519 -0.065 10.643 5.863 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.749 9.066 5.993 1.00 0.00 H new ATOM 0 HG23 THR A 519 -0.835 9.186 5.191 1.00 0.00 H new ATOM 214 N THR A 520 -2.266 7.369 5.486 1.00 0.00 N ATOM 215 CA THR A 520 -3.368 6.933 4.628 1.00 0.00 C ATOM 216 C THR A 520 -2.994 7.016 3.150 1.00 0.00 C ATOM 217 O THR A 520 -3.243 6.083 2.386 1.00 0.00 O ATOM 218 CB THR A 520 -4.623 7.778 4.895 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.790 7.068 4.520 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.637 9.103 4.156 1.00 0.00 C ATOM 0 H THR A 520 -1.429 7.663 4.983 1.00 0.00 H new ATOM 0 HA THR A 520 -3.577 5.891 4.868 1.00 0.00 H new ATOM 0 HB THR A 520 -4.604 7.984 5.965 1.00 0.00 H new ATOM 0 HG1 THR A 520 -6.580 7.620 4.698 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.553 9.643 4.394 1.00 0.00 H new ATOM 0 HG22 THR A 520 -3.776 9.698 4.460 1.00 0.00 H new ATOM 0 HG23 THR A 520 -4.592 8.921 3.082 1.00 0.00 H new ATOM 228 N GLN A 521 -2.413 8.146 2.751 1.00 0.00 N ATOM 229 CA GLN A 521 -2.023 8.364 1.359 1.00 0.00 C ATOM 230 C GLN A 521 -1.344 7.137 0.767 1.00 0.00 C ATOM 231 O GLN A 521 -0.744 6.338 1.483 1.00 0.00 O ATOM 232 CB GLN A 521 -1.090 9.566 1.240 1.00 0.00 C ATOM 233 CG GLN A 521 0.161 9.451 2.092 1.00 0.00 C ATOM 234 CD GLN A 521 0.913 10.764 2.204 1.00 0.00 C ATOM 235 OE1 GLN A 521 0.548 11.634 2.993 1.00 0.00 O ATOM 236 NE2 GLN A 521 1.969 10.911 1.412 1.00 0.00 N ATOM 0 H GLN A 521 -2.202 8.926 3.373 1.00 0.00 H new ATOM 0 HA GLN A 521 -2.937 8.558 0.798 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -0.799 9.688 0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -1.633 10.467 1.526 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -0.113 9.107 3.089 1.00 0.00 H new ATOM 0 HG3 GLN A 521 0.819 8.695 1.664 1.00 0.00 H new ATOM 0 HE21 GLN A 521 2.235 10.162 0.773 1.00 0.00 H new ATOM 0 HE22 GLN A 521 2.514 11.773 1.443 1.00 0.00 H new ATOM 245 N ASP A 522 -1.452 6.999 -0.549 1.00 0.00 N ATOM 246 CA ASP A 522 -0.859 5.873 -1.256 1.00 0.00 C ATOM 247 C ASP A 522 0.595 5.654 -0.849 1.00 0.00 C ATOM 248 O ASP A 522 1.510 6.245 -1.424 1.00 0.00 O ATOM 249 CB ASP A 522 -0.951 6.089 -2.768 1.00 0.00 C ATOM 250 CG ASP A 522 -0.495 7.474 -3.183 1.00 0.00 C ATOM 251 OD1 ASP A 522 -1.116 8.462 -2.737 1.00 0.00 O ATOM 252 OD2 ASP A 522 0.482 7.571 -3.954 1.00 0.00 O ATOM 0 H ASP A 522 -1.948 7.657 -1.150 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.421 4.980 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.342 5.341 -3.277 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -1.980 5.936 -3.092 1.00 0.00 H new ATOM 257 N GLU A 523 0.797 4.789 0.137 1.00 0.00 N ATOM 258 CA GLU A 523 2.134 4.470 0.620 1.00 0.00 C ATOM 259 C GLU A 523 2.628 3.192 -0.038 1.00 0.00 C ATOM 260 O GLU A 523 2.971 2.216 0.629 1.00 0.00 O ATOM 261 CB GLU A 523 2.126 4.317 2.135 1.00 0.00 C ATOM 262 CG GLU A 523 1.251 3.179 2.643 1.00 0.00 C ATOM 263 CD GLU A 523 -0.184 3.604 2.880 1.00 0.00 C ATOM 264 OE1 GLU A 523 -0.884 3.912 1.892 1.00 0.00 O ATOM 265 OE2 GLU A 523 -0.612 3.623 4.053 1.00 0.00 O ATOM 0 H GLU A 523 0.047 4.294 0.620 1.00 0.00 H new ATOM 0 HA GLU A 523 2.809 5.285 0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.148 4.155 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.784 5.251 2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.269 2.363 1.921 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.669 2.792 3.572 1.00 0.00 H new ATOM 272 N GLY A 524 2.624 3.209 -1.357 1.00 0.00 N ATOM 273 CA GLY A 524 3.031 2.053 -2.124 1.00 0.00 C ATOM 274 C GLY A 524 1.840 1.411 -2.804 1.00 0.00 C ATOM 275 O GLY A 524 1.921 0.284 -3.293 1.00 0.00 O ATOM 0 H GLY A 524 2.343 4.013 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.767 2.348 -2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.515 1.329 -1.469 1.00 0.00 H new ATOM 279 N ALA A 525 0.723 2.141 -2.815 1.00 0.00 N ATOM 280 CA ALA A 525 -0.517 1.667 -3.417 1.00 0.00 C ATOM 281 C ALA A 525 -0.401 1.537 -4.937 1.00 0.00 C ATOM 282 O ALA A 525 -1.171 2.143 -5.682 1.00 0.00 O ATOM 283 CB ALA A 525 -1.656 2.611 -3.055 1.00 0.00 C ATOM 0 H ALA A 525 0.656 3.074 -2.407 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.724 0.673 -3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.582 2.254 -3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.770 2.645 -1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.432 3.611 -3.428 1.00 0.00 H new ATOM 289 N ALA A 526 0.559 0.738 -5.389 1.00 0.00 N ATOM 290 CA ALA A 526 0.772 0.520 -6.814 1.00 0.00 C ATOM 291 C ALA A 526 1.017 1.827 -7.545 1.00 0.00 C ATOM 292 O ALA A 526 0.098 2.434 -8.097 1.00 0.00 O ATOM 293 CB ALA A 526 -0.407 -0.219 -7.424 1.00 0.00 C ATOM 0 H ALA A 526 1.205 0.229 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 526 1.665 -0.096 -6.925 1.00 0.00 H new ATOM 0 HB1 ALA A 526 -0.229 -0.372 -8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -0.524 -1.185 -6.933 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -1.315 0.369 -7.289 1.00 0.00 H new ATOM 299 N ILE A 527 2.266 2.255 -7.530 1.00 0.00 N ATOM 300 CA ILE A 527 2.668 3.485 -8.168 1.00 0.00 C ATOM 301 C ILE A 527 4.185 3.627 -8.130 1.00 0.00 C ATOM 302 O ILE A 527 4.824 3.858 -9.156 1.00 0.00 O ATOM 303 CB ILE A 527 2.005 4.675 -7.471 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.495 6.004 -8.053 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.260 4.603 -5.979 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.543 7.156 -7.815 1.00 0.00 C ATOM 0 H ILE A 527 3.028 1.755 -7.073 1.00 0.00 H new ATOM 0 HA ILE A 527 2.348 3.464 -9.210 1.00 0.00 H new ATOM 0 HB ILE A 527 0.930 4.625 -7.645 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.464 6.248 -7.616 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.650 5.887 -9.126 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.786 5.453 -5.487 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.844 3.676 -5.583 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.333 4.628 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 527 1.955 8.065 -8.254 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.581 6.934 -8.276 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.407 7.300 -6.743 1.00 0.00 H new ATOM 318 N GLY A 528 4.754 3.465 -6.939 1.00 0.00 N ATOM 319 CA GLY A 528 6.195 3.556 -6.773 1.00 0.00 C ATOM 320 C GLY A 528 6.782 4.918 -7.127 1.00 0.00 C ATOM 321 O GLY A 528 7.901 5.229 -6.719 1.00 0.00 O ATOM 0 H GLY A 528 4.239 3.271 -6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.445 3.323 -5.738 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.669 2.796 -7.394 1.00 0.00 H new ATOM 325 N ALA A 529 6.043 5.731 -7.886 1.00 0.00 N ATOM 326 CA ALA A 529 6.515 7.056 -8.285 1.00 0.00 C ATOM 327 C ALA A 529 7.976 7.018 -8.728 1.00 0.00 C ATOM 328 O ALA A 529 8.720 7.978 -8.528 1.00 0.00 O ATOM 329 CB ALA A 529 6.331 8.041 -7.141 1.00 0.00 C ATOM 0 H ALA A 529 5.115 5.493 -8.236 1.00 0.00 H new ATOM 0 HA ALA A 529 5.920 7.385 -9.137 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.685 9.025 -7.448 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.275 8.101 -6.879 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.901 7.704 -6.275 1.00 0.00 H new ATOM 335 N ALA A 530 8.380 5.895 -9.324 1.00 0.00 N ATOM 336 CA ALA A 530 9.749 5.708 -9.793 1.00 0.00 C ATOM 337 C ALA A 530 9.986 4.238 -10.104 1.00 0.00 C ATOM 338 O ALA A 530 10.936 3.639 -9.604 1.00 0.00 O ATOM 339 CB ALA A 530 10.751 6.190 -8.748 1.00 0.00 C ATOM 0 H ALA A 530 7.770 5.095 -9.493 1.00 0.00 H new ATOM 0 HA ALA A 530 9.891 6.298 -10.699 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.765 6.041 -9.120 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.589 7.250 -8.551 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.616 5.624 -7.826 1.00 0.00 H new ATOM 345 N TRP A 531 9.091 3.660 -10.911 1.00 0.00 N ATOM 346 CA TRP A 531 9.161 2.245 -11.283 1.00 0.00 C ATOM 347 C TRP A 531 9.826 1.441 -10.199 1.00 0.00 C ATOM 348 O TRP A 531 10.699 0.608 -10.450 1.00 0.00 O ATOM 349 CB TRP A 531 9.895 2.046 -12.601 1.00 0.00 C ATOM 350 CG TRP A 531 11.026 3.003 -12.821 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.065 3.245 -11.976 1.00 0.00 C ATOM 352 CD2 TRP A 531 11.232 3.841 -13.965 1.00 0.00 C ATOM 353 NE1 TRP A 531 12.907 4.186 -12.518 1.00 0.00 N ATOM 354 CE2 TRP A 531 12.418 4.566 -13.741 1.00 0.00 C ATOM 355 CE3 TRP A 531 10.530 4.047 -15.156 1.00 0.00 C ATOM 356 CZ2 TRP A 531 12.916 5.482 -14.663 1.00 0.00 C ATOM 357 CZ3 TRP A 531 11.027 4.958 -16.072 1.00 0.00 C ATOM 358 CH2 TRP A 531 12.209 5.665 -15.821 1.00 0.00 C ATOM 0 H TRP A 531 8.301 4.158 -11.323 1.00 0.00 H new ATOM 0 HA TRP A 531 8.137 1.894 -11.410 1.00 0.00 H new ATOM 0 HB2 TRP A 531 10.282 1.028 -12.639 1.00 0.00 H new ATOM 0 HB3 TRP A 531 9.183 2.147 -13.420 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.207 2.767 -11.018 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.757 4.543 -12.082 1.00 0.00 H new ATOM 0 HE3 TRP A 531 9.617 3.506 -15.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 13.827 6.029 -14.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 10.494 5.126 -16.996 1.00 0.00 H new ATOM 0 HH2 TRP A 531 12.570 6.369 -16.556 1.00 0.00 H new ATOM 369 N ILE A 532 9.412 1.720 -8.988 1.00 0.00 N ATOM 370 CA ILE A 532 9.953 1.071 -7.841 1.00 0.00 C ATOM 371 C ILE A 532 8.847 0.695 -6.858 1.00 0.00 C ATOM 372 O ILE A 532 9.107 0.510 -5.677 1.00 0.00 O ATOM 373 CB ILE A 532 10.947 2.022 -7.179 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.725 1.322 -6.062 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.199 3.241 -6.668 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.907 2.116 -5.553 1.00 0.00 C ATOM 0 H ILE A 532 8.688 2.407 -8.779 1.00 0.00 H new ATOM 0 HA ILE A 532 10.454 0.151 -8.142 1.00 0.00 H new ATOM 0 HB ILE A 532 11.685 2.344 -7.914 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.049 1.122 -5.231 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.077 0.357 -6.426 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.901 3.926 -6.193 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.709 3.743 -7.502 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.449 2.929 -5.941 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.409 1.556 -4.764 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.605 2.294 -6.371 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.561 3.071 -5.157 1.00 0.00 H new ATOM 388 N PRO A 533 7.588 0.560 -7.325 1.00 0.00 N ATOM 389 CA PRO A 533 6.489 0.188 -6.442 1.00 0.00 C ATOM 390 C PRO A 533 6.678 -1.228 -5.920 1.00 0.00 C ATOM 391 O PRO A 533 6.069 -1.636 -4.931 1.00 0.00 O ATOM 392 CB PRO A 533 5.249 0.272 -7.333 1.00 0.00 C ATOM 393 CG PRO A 533 5.765 0.130 -8.720 1.00 0.00 C ATOM 394 CD PRO A 533 7.139 0.726 -8.721 1.00 0.00 C ATOM 0 HA PRO A 533 6.419 0.832 -5.565 1.00 0.00 H new ATOM 0 HB2 PRO A 533 4.536 -0.517 -7.094 1.00 0.00 H new ATOM 0 HB3 PRO A 533 4.730 1.221 -7.200 1.00 0.00 H new ATOM 0 HG2 PRO A 533 5.796 -0.918 -9.018 1.00 0.00 H new ATOM 0 HG3 PRO A 533 5.118 0.644 -9.430 1.00 0.00 H new ATOM 0 HD2 PRO A 533 7.799 0.211 -9.419 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.121 1.776 -9.015 1.00 0.00 H new ATOM 402 N TYR A 534 7.546 -1.960 -6.605 1.00 0.00 N ATOM 403 CA TYR A 534 7.866 -3.327 -6.256 1.00 0.00 C ATOM 404 C TYR A 534 8.458 -3.392 -4.852 1.00 0.00 C ATOM 405 O TYR A 534 7.957 -4.110 -3.987 1.00 0.00 O ATOM 406 CB TYR A 534 8.853 -3.890 -7.284 1.00 0.00 C ATOM 407 CG TYR A 534 8.330 -3.863 -8.710 1.00 0.00 C ATOM 408 CD1 TYR A 534 8.438 -2.721 -9.512 1.00 0.00 C ATOM 409 CD2 TYR A 534 7.726 -4.988 -9.257 1.00 0.00 C ATOM 410 CE1 TYR A 534 7.957 -2.716 -10.808 1.00 0.00 C ATOM 411 CE2 TYR A 534 7.245 -4.985 -10.552 1.00 0.00 C ATOM 412 CZ TYR A 534 7.363 -3.848 -11.321 1.00 0.00 C ATOM 413 OH TYR A 534 6.884 -3.843 -12.612 1.00 0.00 O ATOM 0 H TYR A 534 8.048 -1.615 -7.423 1.00 0.00 H new ATOM 0 HA TYR A 534 6.956 -3.927 -6.266 1.00 0.00 H new ATOM 0 HB2 TYR A 534 9.780 -3.319 -7.235 1.00 0.00 H new ATOM 0 HB3 TYR A 534 9.097 -4.918 -7.015 1.00 0.00 H new ATOM 0 HD1 TYR A 534 8.903 -1.832 -9.113 1.00 0.00 H new ATOM 0 HD2 TYR A 534 7.631 -5.882 -8.659 1.00 0.00 H new ATOM 0 HE1 TYR A 534 8.047 -1.828 -11.416 1.00 0.00 H new ATOM 0 HE2 TYR A 534 6.779 -5.870 -10.960 1.00 0.00 H new ATOM 0 HH TYR A 534 6.496 -4.719 -12.820 1.00 0.00 H new ATOM 423 N PHE A 535 9.525 -2.627 -4.630 1.00 0.00 N ATOM 424 CA PHE A 535 10.182 -2.587 -3.329 1.00 0.00 C ATOM 425 C PHE A 535 10.412 -1.149 -2.860 1.00 0.00 C ATOM 426 O PHE A 535 11.138 -0.912 -1.894 1.00 0.00 O ATOM 427 CB PHE A 535 11.512 -3.338 -3.381 1.00 0.00 C ATOM 428 CG PHE A 535 12.299 -3.086 -4.637 1.00 0.00 C ATOM 429 CD1 PHE A 535 11.982 -3.745 -5.813 1.00 0.00 C ATOM 430 CD2 PHE A 535 13.356 -2.189 -4.639 1.00 0.00 C ATOM 431 CE1 PHE A 535 12.703 -3.516 -6.969 1.00 0.00 C ATOM 432 CE2 PHE A 535 14.081 -1.956 -5.792 1.00 0.00 C ATOM 433 CZ PHE A 535 13.753 -2.620 -6.959 1.00 0.00 C ATOM 0 H PHE A 535 9.952 -2.027 -5.336 1.00 0.00 H new ATOM 0 HA PHE A 535 9.522 -3.075 -2.611 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.116 -3.050 -2.520 1.00 0.00 H new ATOM 0 HB3 PHE A 535 11.319 -4.407 -3.292 1.00 0.00 H new ATOM 0 HD1 PHE A 535 11.161 -4.447 -5.827 1.00 0.00 H new ATOM 0 HD2 PHE A 535 13.615 -1.667 -3.730 1.00 0.00 H new ATOM 0 HE1 PHE A 535 12.445 -4.037 -7.879 1.00 0.00 H new ATOM 0 HE2 PHE A 535 14.903 -1.256 -5.781 1.00 0.00 H new ATOM 0 HZ PHE A 535 14.317 -2.438 -7.862 1.00 0.00 H new ATOM 443 N GLY A 536 9.793 -0.192 -3.547 1.00 0.00 N ATOM 444 CA GLY A 536 9.945 1.207 -3.184 1.00 0.00 C ATOM 445 C GLY A 536 9.435 1.491 -1.789 1.00 0.00 C ATOM 446 O GLY A 536 10.055 1.088 -0.813 1.00 0.00 O ATOM 0 H GLY A 536 9.188 -0.361 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.997 1.486 -3.249 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.406 1.828 -3.900 1.00 0.00 H new ATOM 450 N PRO A 537 8.268 2.137 -1.659 1.00 0.00 N ATOM 451 CA PRO A 537 7.660 2.424 -0.359 1.00 0.00 C ATOM 452 C PRO A 537 6.906 1.208 0.145 1.00 0.00 C ATOM 453 O PRO A 537 5.942 1.313 0.902 1.00 0.00 O ATOM 454 CB PRO A 537 6.688 3.537 -0.705 1.00 0.00 C ATOM 455 CG PRO A 537 6.195 3.115 -2.039 1.00 0.00 C ATOM 456 CD PRO A 537 7.404 2.591 -2.762 1.00 0.00 C ATOM 0 HA PRO A 537 8.377 2.686 0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.880 3.614 0.023 1.00 0.00 H new ATOM 0 HB3 PRO A 537 7.178 4.510 -0.741 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.427 2.347 -1.949 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.748 3.952 -2.576 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.149 1.776 -3.439 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.885 3.364 -3.361 1.00 0.00 H new ATOM 464 N ALA A 538 7.366 0.053 -0.301 1.00 0.00 N ATOM 465 CA ALA A 538 6.787 -1.213 0.049 1.00 0.00 C ATOM 466 C ALA A 538 7.870 -2.092 0.634 1.00 0.00 C ATOM 467 O ALA A 538 7.595 -3.057 1.347 1.00 0.00 O ATOM 468 CB ALA A 538 6.182 -1.863 -1.184 1.00 0.00 C ATOM 0 H ALA A 538 8.167 -0.023 -0.927 1.00 0.00 H new ATOM 0 HA ALA A 538 5.994 -1.073 0.784 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.744 -2.823 -0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.408 -1.215 -1.594 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.959 -2.018 -1.932 1.00 0.00 H new ATOM 474 N ALA A 539 9.117 -1.743 0.315 1.00 0.00 N ATOM 475 CA ALA A 539 10.254 -2.496 0.804 1.00 0.00 C ATOM 476 C ALA A 539 11.535 -1.662 0.893 1.00 0.00 C ATOM 477 O ALA A 539 12.609 -2.211 1.141 1.00 0.00 O ATOM 478 CB ALA A 539 10.479 -3.722 -0.059 1.00 0.00 C ATOM 0 H ALA A 539 9.356 -0.947 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 539 10.014 -2.803 1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.336 -4.280 0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.592 -4.355 -0.030 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.671 -3.413 -1.087 1.00 0.00 H new ATOM 484 N GLU A 540 11.433 -0.343 0.722 1.00 0.00 N ATOM 485 CA GLU A 540 12.610 0.523 0.829 1.00 0.00 C ATOM 486 C GLU A 540 12.993 0.648 2.295 1.00 0.00 C ATOM 487 O GLU A 540 12.941 1.729 2.881 1.00 0.00 O ATOM 488 CB GLU A 540 12.330 1.908 0.257 1.00 0.00 C ATOM 489 CG GLU A 540 11.208 2.645 0.971 1.00 0.00 C ATOM 490 CD GLU A 540 11.697 3.858 1.739 1.00 0.00 C ATOM 491 OE1 GLU A 540 12.195 4.806 1.096 1.00 0.00 O ATOM 492 OE2 GLU A 540 11.581 3.860 2.982 1.00 0.00 O ATOM 0 H GLU A 540 10.562 0.144 0.512 1.00 0.00 H new ATOM 0 HA GLU A 540 13.425 0.080 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 540 13.240 2.506 0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 540 12.076 1.812 -0.799 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.463 2.960 0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.711 1.961 1.659 1.00 0.00 H new ATOM 499 N GLY A 541 13.315 -0.483 2.890 1.00 0.00 N ATOM 500 CA GLY A 541 13.633 -0.519 4.300 1.00 0.00 C ATOM 501 C GLY A 541 12.416 -0.953 5.093 1.00 0.00 C ATOM 502 O GLY A 541 12.515 -1.334 6.259 1.00 0.00 O ATOM 0 H GLY A 541 13.363 -1.386 2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.458 -1.208 4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.962 0.465 4.633 1.00 0.00 H new ATOM 506 N ILE A 542 11.258 -0.895 4.429 1.00 0.00 N ATOM 507 CA ILE A 542 9.992 -1.280 5.019 1.00 0.00 C ATOM 508 C ILE A 542 9.969 -2.774 5.343 1.00 0.00 C ATOM 509 O ILE A 542 9.548 -3.176 6.427 1.00 0.00 O ATOM 510 CB ILE A 542 8.827 -0.922 4.063 1.00 0.00 C ATOM 511 CG1 ILE A 542 8.196 0.394 4.496 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.780 -2.024 4.018 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.386 1.050 3.407 1.00 0.00 C ATOM 0 H ILE A 542 11.182 -0.577 3.463 1.00 0.00 H new ATOM 0 HA ILE A 542 9.870 -0.729 5.951 1.00 0.00 H new ATOM 0 HB ILE A 542 9.232 -0.817 3.057 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.555 0.216 5.359 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.981 1.078 4.818 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.979 -1.737 3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.240 -2.948 3.668 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.370 -2.178 5.016 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.963 1.983 3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 542 8.028 1.259 2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.580 0.383 3.101 1.00 0.00 H new ATOM 525 N TYR A 543 10.420 -3.589 4.388 1.00 0.00 N ATOM 526 CA TYR A 543 10.449 -5.044 4.554 1.00 0.00 C ATOM 527 C TYR A 543 10.959 -5.445 5.937 1.00 0.00 C ATOM 528 O TYR A 543 10.586 -6.492 6.465 1.00 0.00 O ATOM 529 CB TYR A 543 11.307 -5.694 3.471 1.00 0.00 C ATOM 530 CG TYR A 543 12.772 -5.359 3.579 1.00 0.00 C ATOM 531 CD1 TYR A 543 13.218 -4.066 3.367 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.704 -6.336 3.891 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.560 -3.750 3.461 1.00 0.00 C ATOM 534 CE2 TYR A 543 15.049 -6.032 3.990 1.00 0.00 C ATOM 535 CZ TYR A 543 15.472 -4.737 3.774 1.00 0.00 C ATOM 536 OH TYR A 543 16.809 -4.428 3.870 1.00 0.00 O ATOM 0 H TYR A 543 10.772 -3.265 3.487 1.00 0.00 H new ATOM 0 HA TYR A 543 9.424 -5.401 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 543 11.186 -6.776 3.524 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.942 -5.380 2.493 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.506 -3.291 3.124 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.374 -7.351 4.059 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.893 -2.737 3.291 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.764 -6.804 4.235 1.00 0.00 H new ATOM 0 HH TYR A 543 17.316 -5.235 4.098 1.00 0.00 H new ATOM 546 N ALA A 544 11.800 -4.597 6.528 1.00 0.00 N ATOM 547 CA ALA A 544 12.340 -4.857 7.860 1.00 0.00 C ATOM 548 C ALA A 544 11.218 -5.116 8.864 1.00 0.00 C ATOM 549 O ALA A 544 11.445 -5.666 9.941 1.00 0.00 O ATOM 550 CB ALA A 544 13.183 -3.685 8.317 1.00 0.00 C ATOM 0 H ALA A 544 12.121 -3.726 6.106 1.00 0.00 H new ATOM 0 HA ALA A 544 12.964 -5.749 7.806 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.581 -3.889 9.311 1.00 0.00 H new ATOM 0 HB2 ALA A 544 14.007 -3.536 7.620 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.568 -2.785 8.350 1.00 0.00 H new ATOM 556 N GLU A 545 10.006 -4.723 8.488 1.00 0.00 N ATOM 557 CA GLU A 545 8.831 -4.909 9.322 1.00 0.00 C ATOM 558 C GLU A 545 8.714 -6.370 9.716 1.00 0.00 C ATOM 559 O GLU A 545 8.490 -6.707 10.878 1.00 0.00 O ATOM 560 CB GLU A 545 7.582 -4.479 8.545 1.00 0.00 C ATOM 561 CG GLU A 545 7.566 -4.960 7.098 1.00 0.00 C ATOM 562 CD GLU A 545 6.862 -6.291 6.926 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.636 -6.344 7.141 1.00 0.00 O ATOM 564 OE2 GLU A 545 7.538 -7.279 6.568 1.00 0.00 O ATOM 0 H GLU A 545 9.814 -4.267 7.596 1.00 0.00 H new ATOM 0 HA GLU A 545 8.922 -4.302 10.222 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.698 -4.861 9.055 1.00 0.00 H new ATOM 0 HB3 GLU A 545 7.513 -3.391 8.558 1.00 0.00 H new ATOM 0 HG2 GLU A 545 7.074 -4.212 6.477 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.591 -5.048 6.738 1.00 0.00 H new ATOM 571 N GLY A 546 8.899 -7.228 8.726 1.00 0.00 N ATOM 572 CA GLY A 546 8.849 -8.654 8.945 1.00 0.00 C ATOM 573 C GLY A 546 7.611 -9.125 9.692 1.00 0.00 C ATOM 574 O GLY A 546 7.661 -10.132 10.398 1.00 0.00 O ATOM 0 H GLY A 546 9.086 -6.955 7.761 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.893 -9.160 7.981 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.734 -8.956 9.504 1.00 0.00 H new ATOM 578 N LEU A 547 6.495 -8.412 9.544 1.00 0.00 N ATOM 579 CA LEU A 547 5.262 -8.802 10.226 1.00 0.00 C ATOM 580 C LEU A 547 4.021 -8.512 9.378 1.00 0.00 C ATOM 581 O LEU A 547 3.112 -9.337 9.305 1.00 0.00 O ATOM 582 CB LEU A 547 5.155 -8.113 11.595 1.00 0.00 C ATOM 583 CG LEU A 547 4.612 -6.683 11.583 1.00 0.00 C ATOM 584 CD1 LEU A 547 4.157 -6.278 12.976 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.667 -5.723 11.065 1.00 0.00 C ATOM 0 H LEU A 547 6.419 -7.574 8.967 1.00 0.00 H new ATOM 0 HA LEU A 547 5.306 -9.880 10.380 1.00 0.00 H new ATOM 0 HB2 LEU A 547 4.514 -8.719 12.236 1.00 0.00 H new ATOM 0 HB3 LEU A 547 6.144 -8.101 12.053 1.00 0.00 H new ATOM 0 HG LEU A 547 3.751 -6.642 10.915 1.00 0.00 H new ATOM 0 HD11 LEU A 547 3.773 -5.258 12.951 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.371 -6.954 13.313 1.00 0.00 H new ATOM 0 HD13 LEU A 547 5.001 -6.332 13.664 1.00 0.00 H new ATOM 0 HD21 LEU A 547 5.266 -4.709 11.062 1.00 0.00 H new ATOM 0 HD22 LEU A 547 6.545 -5.765 11.710 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.949 -6.005 10.050 1.00 0.00 H new ATOM 597 N MET A 548 3.984 -7.343 8.744 1.00 0.00 N ATOM 598 CA MET A 548 2.844 -6.965 7.910 1.00 0.00 C ATOM 599 C MET A 548 3.023 -5.578 7.289 1.00 0.00 C ATOM 600 O MET A 548 2.469 -5.291 6.229 1.00 0.00 O ATOM 601 CB MET A 548 1.553 -7.000 8.733 1.00 0.00 C ATOM 602 CG MET A 548 0.618 -8.129 8.340 1.00 0.00 C ATOM 603 SD MET A 548 -0.726 -8.362 9.521 1.00 0.00 S ATOM 604 CE MET A 548 0.190 -8.527 11.051 1.00 0.00 C ATOM 0 H MET A 548 4.725 -6.644 8.790 1.00 0.00 H new ATOM 0 HA MET A 548 2.782 -7.689 7.097 1.00 0.00 H new ATOM 0 HB2 MET A 548 1.806 -7.099 9.789 1.00 0.00 H new ATOM 0 HB3 MET A 548 1.032 -6.050 8.618 1.00 0.00 H new ATOM 0 HG2 MET A 548 0.199 -7.922 7.355 1.00 0.00 H new ATOM 0 HG3 MET A 548 1.187 -9.055 8.256 1.00 0.00 H new ATOM 0 HE1 MET A 548 -0.385 -9.126 11.757 1.00 0.00 H new ATOM 0 HE2 MET A 548 1.144 -9.016 10.853 1.00 0.00 H new ATOM 0 HE3 MET A 548 0.370 -7.539 11.476 1.00 0.00 H new ATOM 614 N HIS A 549 3.794 -4.721 7.955 1.00 0.00 N ATOM 615 CA HIS A 549 4.035 -3.361 7.472 1.00 0.00 C ATOM 616 C HIS A 549 4.533 -3.331 6.022 1.00 0.00 C ATOM 617 O HIS A 549 4.560 -2.271 5.396 1.00 0.00 O ATOM 618 CB HIS A 549 5.034 -2.649 8.386 1.00 0.00 C ATOM 619 CG HIS A 549 4.408 -1.576 9.216 1.00 0.00 C ATOM 620 ND1 HIS A 549 3.063 -1.553 9.514 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.942 -0.483 9.811 1.00 0.00 C ATOM 622 CE1 HIS A 549 2.795 -0.495 10.253 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.918 0.172 10.449 1.00 0.00 N ATOM 0 H HIS A 549 4.264 -4.944 8.832 1.00 0.00 H new ATOM 0 HA HIS A 549 3.079 -2.838 7.493 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.502 -3.382 9.043 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.827 -2.214 7.778 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.979 -0.183 9.788 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.822 -0.220 10.634 1.00 0.00 H new ATOM 0 HE2 HIS A 549 4.010 1.034 10.987 1.00 0.00 H new ATOM 632 N ASN A 550 4.921 -4.489 5.483 1.00 0.00 N ATOM 633 CA ASN A 550 5.409 -4.568 4.106 1.00 0.00 C ATOM 634 C ASN A 550 4.265 -4.442 3.091 1.00 0.00 C ATOM 635 O ASN A 550 4.470 -4.623 1.891 1.00 0.00 O ATOM 636 CB ASN A 550 6.153 -5.884 3.884 1.00 0.00 C ATOM 637 CG ASN A 550 5.325 -7.091 4.279 1.00 0.00 C ATOM 638 OD1 ASN A 550 4.374 -6.981 5.053 1.00 0.00 O ATOM 639 ND2 ASN A 550 5.684 -8.254 3.747 1.00 0.00 N ATOM 0 H ASN A 550 4.907 -5.381 5.977 1.00 0.00 H new ATOM 0 HA ASN A 550 6.091 -3.732 3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.433 -5.967 2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 550 7.078 -5.877 4.461 1.00 0.00 H new ATOM 0 HD21 ASN A 550 5.165 -9.101 3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 550 6.479 -8.300 3.110 1.00 0.00 H new ATOM 646 N GLN A 551 3.066 -4.137 3.581 1.00 0.00 N ATOM 647 CA GLN A 551 1.889 -3.987 2.729 1.00 0.00 C ATOM 648 C GLN A 551 2.145 -3.027 1.569 1.00 0.00 C ATOM 649 O GLN A 551 3.258 -2.531 1.389 1.00 0.00 O ATOM 650 CB GLN A 551 0.723 -3.470 3.570 1.00 0.00 C ATOM 651 CG GLN A 551 1.090 -2.257 4.411 1.00 0.00 C ATOM 652 CD GLN A 551 0.979 -2.513 5.900 1.00 0.00 C ATOM 653 OE1 GLN A 551 0.692 -3.630 6.332 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.206 -1.476 6.697 1.00 0.00 N ATOM 0 H GLN A 551 2.883 -3.988 4.573 1.00 0.00 H new ATOM 0 HA GLN A 551 1.652 -4.963 2.306 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.106 -3.212 2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.373 -4.267 4.225 1.00 0.00 H new ATOM 0 HG2 GLN A 551 2.110 -1.954 4.175 1.00 0.00 H new ATOM 0 HG3 GLN A 551 0.440 -1.425 4.142 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.441 -0.567 6.297 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.145 -1.588 7.709 1.00 0.00 H new ATOM 663 N ASP A 552 1.098 -2.767 0.789 1.00 0.00 N ATOM 664 CA ASP A 552 1.188 -1.863 -0.354 1.00 0.00 C ATOM 665 C ASP A 552 0.078 -0.816 -0.301 1.00 0.00 C ATOM 666 O ASP A 552 0.345 0.379 -0.181 1.00 0.00 O ATOM 667 CB ASP A 552 1.106 -2.652 -1.663 1.00 0.00 C ATOM 668 CG ASP A 552 2.330 -2.450 -2.537 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.455 -2.483 -1.997 1.00 0.00 O ATOM 670 OD2 ASP A 552 2.161 -2.260 -3.759 1.00 0.00 O ATOM 0 H ASP A 552 0.173 -3.173 0.930 1.00 0.00 H new ATOM 0 HA ASP A 552 2.149 -1.351 -0.311 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.994 -3.713 -1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.216 -2.347 -2.213 1.00 0.00 H new ATOM 675 N GLY A 553 -1.169 -1.274 -0.387 1.00 0.00 N ATOM 676 CA GLY A 553 -2.297 -0.359 -0.341 1.00 0.00 C ATOM 677 C GLY A 553 -3.093 -0.337 -1.634 1.00 0.00 C ATOM 678 O GLY A 553 -3.464 0.732 -2.117 1.00 0.00 O ATOM 0 H GLY A 553 -1.418 -2.258 -0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.955 -0.643 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.934 0.646 -0.126 1.00 0.00 H new