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 :FLIP amide:sc= 0.48 F(o=-0.037,f=0.48) USER MOD Single : A 516 HIS : no HD1:sc= -0.138 K(o=-0.14,f=-0.84) USER MOD Single : A 517 TYR OH : rot 162:sc= -0.061 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 X(o=0,f=0) 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= -5.28! C(o=-5.3!,f=-5.1!) USER MOD Single : A 550 ASN : amide:sc= -2.42 K(o=-2.4,f=-4.2!) USER MOD Single : A 551 GLN : amide:sc= -4.37 K(o=-4.4,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.634 -3.285 4.149 1.00 0.00 N ATOM 105 CA ASN A 514 -3.124 -2.962 5.476 1.00 0.00 C ATOM 106 C ASN A 514 -2.953 -1.463 5.632 1.00 0.00 C ATOM 107 O ASN A 514 -3.640 -0.819 6.425 1.00 0.00 O ATOM 108 CB ASN A 514 -1.770 -3.627 5.678 1.00 0.00 C ATOM 109 CG ASN A 514 -1.863 -4.923 6.458 1.00 0.00 C ATOM 110 OD1 ASN A 514 -2.333 -5.977 5.801 1.00 0.00 O flip ATOM 111 ND2 ASN A 514 -1.517 -4.977 7.638 1.00 0.00 N flip ATOM 0 HA ASN A 514 -3.839 -3.323 6.215 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.319 -3.825 4.706 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.107 -2.939 6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -1.161 -4.142 8.104 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -1.586 -5.857 8.150 1.00 0.00 H new ATOM 118 N LEU A 515 -2.015 -0.930 4.854 1.00 0.00 N ATOM 119 CA LEU A 515 -1.695 0.488 4.848 1.00 0.00 C ATOM 120 C LEU A 515 -1.810 1.104 6.238 1.00 0.00 C ATOM 121 O LEU A 515 -2.407 2.164 6.418 1.00 0.00 O ATOM 122 CB LEU A 515 -2.604 1.193 3.854 1.00 0.00 C ATOM 123 CG LEU A 515 -4.075 1.271 4.261 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.441 2.680 4.705 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.970 0.821 3.116 1.00 0.00 C ATOM 0 H LEU A 515 -1.452 -1.479 4.205 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.656 0.613 4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -2.232 2.206 3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.535 0.679 2.895 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.230 0.599 5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.493 2.710 4.990 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.826 2.964 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.267 3.377 3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -6.014 0.883 3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.808 1.466 2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.731 -0.209 2.850 1.00 0.00 H new ATOM 137 N HIS A 516 -1.229 0.421 7.218 1.00 0.00 N ATOM 138 CA HIS A 516 -1.258 0.887 8.597 1.00 0.00 C ATOM 139 C HIS A 516 -0.005 1.689 8.947 1.00 0.00 C ATOM 140 O HIS A 516 0.074 2.278 10.025 1.00 0.00 O ATOM 141 CB HIS A 516 -1.395 -0.301 9.550 1.00 0.00 C ATOM 142 CG HIS A 516 -2.767 -0.899 9.569 1.00 0.00 C ATOM 143 ND1 HIS A 516 -3.904 -0.185 9.254 1.00 0.00 N ATOM 144 CD2 HIS A 516 -3.184 -2.153 9.866 1.00 0.00 C ATOM 145 CE1 HIS A 516 -4.960 -0.972 9.358 1.00 0.00 C ATOM 146 NE2 HIS A 516 -4.549 -2.171 9.727 1.00 0.00 N ATOM 0 H HIS A 516 -0.732 -0.459 7.081 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.120 1.545 8.706 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -0.677 -1.070 9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.134 0.021 10.558 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -2.559 -2.984 10.158 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -5.984 -0.684 9.173 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -5.149 -2.981 9.884 1.00 0.00 H new ATOM 155 N TYR A 517 0.977 1.715 8.043 1.00 0.00 N ATOM 156 CA TYR A 517 2.206 2.458 8.296 1.00 0.00 C ATOM 157 C TYR A 517 2.148 3.841 7.652 1.00 0.00 C ATOM 158 O TYR A 517 2.821 4.771 8.097 1.00 0.00 O ATOM 159 CB TYR A 517 3.432 1.667 7.799 1.00 0.00 C ATOM 160 CG TYR A 517 3.769 1.861 6.331 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.149 3.105 5.841 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.705 0.798 5.436 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.451 3.286 4.509 1.00 0.00 C ATOM 164 CE2 TYR A 517 4.008 0.972 4.101 1.00 0.00 C ATOM 165 CZ TYR A 517 4.378 2.217 3.641 1.00 0.00 C ATOM 166 OH TYR A 517 4.682 2.393 2.311 1.00 0.00 O ATOM 0 H TYR A 517 0.944 1.237 7.143 1.00 0.00 H new ATOM 0 HA TYR A 517 2.306 2.595 9.373 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.297 1.955 8.396 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.259 0.606 7.979 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.209 3.945 6.517 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.413 -0.179 5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.743 4.260 4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.955 0.136 3.420 1.00 0.00 H new ATOM 0 HH TYR A 517 4.863 1.523 1.899 1.00 0.00 H new ATOM 176 N TRP A 518 1.342 3.969 6.603 1.00 0.00 N ATOM 177 CA TRP A 518 1.198 5.230 5.899 1.00 0.00 C ATOM 178 C TRP A 518 -0.205 5.783 6.081 1.00 0.00 C ATOM 179 O TRP A 518 -1.193 5.107 5.794 1.00 0.00 O ATOM 180 CB TRP A 518 1.490 5.052 4.412 1.00 0.00 C ATOM 181 CG TRP A 518 1.908 6.321 3.735 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.165 7.068 2.866 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.165 6.992 3.869 1.00 0.00 C ATOM 184 NE1 TRP A 518 1.884 8.163 2.451 1.00 0.00 N ATOM 185 CE2 TRP A 518 3.115 8.139 3.054 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.327 6.737 4.601 1.00 0.00 C ATOM 187 CZ2 TRP A 518 4.183 9.027 2.950 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.387 7.618 4.497 1.00 0.00 C ATOM 189 CH2 TRP A 518 5.308 8.752 3.678 1.00 0.00 C ATOM 0 H TRP A 518 0.778 3.209 6.223 1.00 0.00 H new ATOM 0 HA TRP A 518 1.916 5.935 6.318 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.276 4.307 4.290 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.600 4.661 3.918 1.00 0.00 H new ATOM 0 HD1 TRP A 518 0.159 6.832 2.551 1.00 0.00 H new ATOM 0 HE1 TRP A 518 1.556 8.877 1.801 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.396 5.867 5.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 4.125 9.901 2.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.291 7.429 5.056 1.00 0.00 H new ATOM 0 HH2 TRP A 518 6.153 9.423 3.620 1.00 0.00 H new ATOM 200 N THR A 519 -0.269 7.019 6.555 1.00 0.00 N ATOM 201 CA THR A 519 -1.530 7.727 6.792 1.00 0.00 C ATOM 202 C THR A 519 -2.706 7.112 6.028 1.00 0.00 C ATOM 203 O THR A 519 -3.713 6.733 6.627 1.00 0.00 O ATOM 204 CB THR A 519 -1.364 9.191 6.394 1.00 0.00 C ATOM 205 OG1 THR A 519 -2.622 9.838 6.306 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.658 9.367 5.065 1.00 0.00 C ATOM 0 H THR A 519 0.558 7.568 6.790 1.00 0.00 H new ATOM 0 HA THR A 519 -1.762 7.641 7.854 1.00 0.00 H new ATOM 0 HB THR A 519 -0.752 9.637 7.177 1.00 0.00 H new ATOM 0 HG1 THR A 519 -2.491 10.775 6.051 1.00 0.00 H new ATOM 0 HG21 THR A 519 -0.570 10.429 4.837 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.337 8.924 5.120 1.00 0.00 H new ATOM 0 HG23 THR A 519 -1.232 8.874 4.280 1.00 0.00 H new ATOM 214 N THR A 520 -2.572 7.013 4.707 1.00 0.00 N ATOM 215 CA THR A 520 -3.626 6.442 3.870 1.00 0.00 C ATOM 216 C THR A 520 -3.215 6.425 2.400 1.00 0.00 C ATOM 217 O THR A 520 -3.423 5.436 1.698 1.00 0.00 O ATOM 218 CB THR A 520 -4.929 7.237 4.035 1.00 0.00 C ATOM 219 OG1 THR A 520 -6.046 6.442 3.683 1.00 0.00 O ATOM 220 CG2 THR A 520 -4.983 8.499 3.195 1.00 0.00 C ATOM 0 H THR A 520 -1.746 7.320 4.194 1.00 0.00 H new ATOM 0 HA THR A 520 -3.788 5.414 4.194 1.00 0.00 H new ATOM 0 HB THR A 520 -4.957 7.523 5.086 1.00 0.00 H new ATOM 0 HG1 THR A 520 -6.868 6.964 3.796 1.00 0.00 H new ATOM 0 HG21 THR A 520 -5.932 9.008 3.363 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.162 9.159 3.477 1.00 0.00 H new ATOM 0 HG23 THR A 520 -4.893 8.238 2.140 1.00 0.00 H new ATOM 228 N GLN A 521 -2.645 7.538 1.941 1.00 0.00 N ATOM 229 CA GLN A 521 -2.216 7.675 0.551 1.00 0.00 C ATOM 230 C GLN A 521 -1.521 6.417 0.045 1.00 0.00 C ATOM 231 O GLN A 521 -0.965 5.644 0.824 1.00 0.00 O ATOM 232 CB GLN A 521 -1.276 8.870 0.400 1.00 0.00 C ATOM 233 CG GLN A 521 -1.629 9.778 -0.766 1.00 0.00 C ATOM 234 CD GLN A 521 -0.539 10.788 -1.070 1.00 0.00 C ATOM 235 OE1 GLN A 521 0.576 10.422 -1.443 1.00 0.00 O ATOM 236 NE2 GLN A 521 -0.856 12.067 -0.911 1.00 0.00 N ATOM 0 H GLN A 521 -2.469 8.362 2.516 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.112 7.833 -0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.292 9.453 1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.257 8.506 0.271 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -1.813 9.170 -1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -2.556 10.306 -0.543 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -1.792 12.325 -0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 521 -0.163 12.791 -1.100 1.00 0.00 H new ATOM 245 N ASP A 522 -1.562 6.226 -1.269 1.00 0.00 N ATOM 246 CA ASP A 522 -0.940 5.071 -1.901 1.00 0.00 C ATOM 247 C ASP A 522 0.500 4.889 -1.429 1.00 0.00 C ATOM 248 O ASP A 522 1.431 5.448 -2.009 1.00 0.00 O ATOM 249 CB ASP A 522 -0.975 5.219 -3.423 1.00 0.00 C ATOM 250 CG ASP A 522 -2.376 5.075 -3.985 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.143 4.237 -3.464 1.00 0.00 O ATOM 252 OD2 ASP A 522 -2.706 5.800 -4.948 1.00 0.00 O ATOM 0 H ASP A 522 -2.023 6.862 -1.920 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.507 4.186 -1.612 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.574 6.194 -3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.327 4.468 -3.874 1.00 0.00 H new ATOM 257 N GLU A 523 0.670 4.099 -0.377 1.00 0.00 N ATOM 258 CA GLU A 523 1.991 3.828 0.177 1.00 0.00 C ATOM 259 C GLU A 523 2.570 2.568 -0.443 1.00 0.00 C ATOM 260 O GLU A 523 2.947 1.621 0.246 1.00 0.00 O ATOM 261 CB GLU A 523 1.909 3.698 1.695 1.00 0.00 C ATOM 262 CG GLU A 523 1.140 2.477 2.189 1.00 0.00 C ATOM 263 CD GLU A 523 -0.364 2.666 2.141 1.00 0.00 C ATOM 264 OE1 GLU A 523 -0.843 3.731 2.583 1.00 0.00 O ATOM 265 OE2 GLU A 523 -1.061 1.751 1.656 1.00 0.00 O ATOM 0 H GLU A 523 -0.094 3.632 0.112 1.00 0.00 H new ATOM 0 HA GLU A 523 2.653 4.661 -0.059 1.00 0.00 H new ATOM 0 HB2 GLU A 523 2.921 3.661 2.098 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.438 4.595 2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.412 1.613 1.582 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.440 2.255 3.213 1.00 0.00 H new ATOM 272 N GLY A 524 2.607 2.568 -1.763 1.00 0.00 N ATOM 273 CA GLY A 524 3.100 1.429 -2.505 1.00 0.00 C ATOM 274 C GLY A 524 1.983 0.765 -3.281 1.00 0.00 C ATOM 275 O GLY A 524 2.151 -0.325 -3.825 1.00 0.00 O ATOM 0 H GLY A 524 2.299 3.349 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.885 1.749 -3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.549 0.710 -1.820 1.00 0.00 H new ATOM 279 N ALA A 525 0.831 1.436 -3.321 1.00 0.00 N ATOM 280 CA ALA A 525 -0.343 0.933 -4.019 1.00 0.00 C ATOM 281 C ALA A 525 -0.141 0.931 -5.535 1.00 0.00 C ATOM 282 O ALA A 525 -0.911 1.544 -6.275 1.00 0.00 O ATOM 283 CB ALA A 525 -1.559 1.771 -3.647 1.00 0.00 C ATOM 0 H ALA A 525 0.690 2.340 -2.871 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.505 -0.100 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.436 1.392 -4.171 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.726 1.713 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.387 2.809 -3.932 1.00 0.00 H new ATOM 289 N ALA A 526 0.895 0.234 -5.990 1.00 0.00 N ATOM 290 CA ALA A 526 1.197 0.144 -7.413 1.00 0.00 C ATOM 291 C ALA A 526 1.420 1.519 -8.020 1.00 0.00 C ATOM 292 O ALA A 526 0.505 2.130 -8.571 1.00 0.00 O ATOM 293 CB ALA A 526 0.090 -0.591 -8.149 1.00 0.00 C ATOM 0 H ALA A 526 1.542 -0.279 -5.391 1.00 0.00 H new ATOM 0 HA ALA A 526 2.122 -0.422 -7.521 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.334 -0.648 -9.210 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -0.009 -1.598 -7.745 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.850 -0.055 -8.021 1.00 0.00 H new ATOM 299 N ILE A 527 2.647 1.996 -7.901 1.00 0.00 N ATOM 300 CA ILE A 527 3.021 3.291 -8.414 1.00 0.00 C ATOM 301 C ILE A 527 4.522 3.506 -8.261 1.00 0.00 C ATOM 302 O ILE A 527 5.214 3.836 -9.225 1.00 0.00 O ATOM 303 CB ILE A 527 2.250 4.387 -7.677 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.699 5.781 -8.125 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.411 4.213 -6.182 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.685 6.865 -7.837 1.00 0.00 C ATOM 0 H ILE A 527 3.408 1.492 -7.445 1.00 0.00 H new ATOM 0 HA ILE A 527 2.771 3.336 -9.474 1.00 0.00 H new ATOM 0 HB ILE A 527 1.193 4.295 -7.926 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.636 6.030 -7.626 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.903 5.761 -9.196 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.859 4.997 -5.663 1.00 0.00 H new ATOM 0 HG22 ILE A 527 2.023 3.239 -5.885 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.467 4.278 -5.920 1.00 0.00 H new ATOM 0 HD11 ILE A 527 2.071 7.825 -8.181 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.754 6.640 -8.358 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.498 6.913 -6.764 1.00 0.00 H new ATOM 318 N GLY A 528 5.021 3.296 -7.047 1.00 0.00 N ATOM 319 CA GLY A 528 6.442 3.450 -6.777 1.00 0.00 C ATOM 320 C GLY A 528 6.971 4.862 -7.008 1.00 0.00 C ATOM 321 O GLY A 528 8.040 5.208 -6.505 1.00 0.00 O ATOM 0 H GLY A 528 4.463 3.020 -6.239 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.637 3.165 -5.743 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.998 2.757 -7.409 1.00 0.00 H new ATOM 325 N ALA A 529 6.234 5.680 -7.764 1.00 0.00 N ATOM 326 CA ALA A 529 6.648 7.052 -8.050 1.00 0.00 C ATOM 327 C ALA A 529 8.135 7.129 -8.395 1.00 0.00 C ATOM 328 O ALA A 529 8.806 8.108 -8.067 1.00 0.00 O ATOM 329 CB ALA A 529 6.330 7.949 -6.863 1.00 0.00 C ATOM 0 H ALA A 529 5.346 5.413 -8.189 1.00 0.00 H new ATOM 0 HA ALA A 529 6.091 7.399 -8.920 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.642 8.970 -7.084 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.257 7.931 -6.670 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.863 7.590 -5.983 1.00 0.00 H new ATOM 335 N ALA A 530 8.641 6.085 -9.053 1.00 0.00 N ATOM 336 CA ALA A 530 10.046 6.011 -9.441 1.00 0.00 C ATOM 337 C ALA A 530 10.398 4.580 -9.812 1.00 0.00 C ATOM 338 O ALA A 530 11.346 4.011 -9.274 1.00 0.00 O ATOM 339 CB ALA A 530 10.950 6.494 -8.308 1.00 0.00 C ATOM 0 H ALA A 530 8.090 5.272 -9.330 1.00 0.00 H new ATOM 0 HA ALA A 530 10.203 6.660 -10.303 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.992 6.429 -8.621 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.708 7.529 -8.065 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.796 5.869 -7.428 1.00 0.00 H new ATOM 345 N TRP A 531 9.604 3.997 -10.714 1.00 0.00 N ATOM 346 CA TRP A 531 9.793 2.612 -11.153 1.00 0.00 C ATOM 347 C TRP A 531 10.426 1.790 -10.063 1.00 0.00 C ATOM 348 O TRP A 531 11.365 1.026 -10.288 1.00 0.00 O ATOM 349 CB TRP A 531 10.632 2.532 -12.418 1.00 0.00 C ATOM 350 CG TRP A 531 11.712 3.567 -12.502 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.670 3.823 -11.568 1.00 0.00 C ATOM 352 CD2 TRP A 531 11.949 4.478 -13.582 1.00 0.00 C ATOM 353 NE1 TRP A 531 13.487 4.843 -11.996 1.00 0.00 N ATOM 354 CE2 TRP A 531 13.066 5.260 -13.231 1.00 0.00 C ATOM 355 CE3 TRP A 531 11.325 4.709 -14.812 1.00 0.00 C ATOM 356 CZ2 TRP A 531 13.571 6.255 -14.065 1.00 0.00 C ATOM 357 CZ3 TRP A 531 11.828 5.697 -15.639 1.00 0.00 C ATOM 358 CH2 TRP A 531 12.941 6.459 -15.262 1.00 0.00 C ATOM 0 H TRP A 531 8.816 4.469 -11.158 1.00 0.00 H new ATOM 0 HA TRP A 531 8.806 2.207 -11.377 1.00 0.00 H new ATOM 0 HB2 TRP A 531 11.086 1.543 -12.478 1.00 0.00 H new ATOM 0 HB3 TRP A 531 9.977 2.635 -13.283 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.773 3.301 -10.628 1.00 0.00 H new ATOM 0 HE1 TRP A 531 14.278 5.227 -11.478 1.00 0.00 H new ATOM 0 HE3 TRP A 531 10.466 4.127 -15.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 14.429 6.844 -13.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.355 5.884 -16.591 1.00 0.00 H new ATOM 0 HH2 TRP A 531 13.309 7.223 -15.930 1.00 0.00 H new ATOM 369 N ILE A 532 9.908 1.981 -8.874 1.00 0.00 N ATOM 370 CA ILE A 532 10.402 1.305 -7.721 1.00 0.00 C ATOM 371 C ILE A 532 9.251 0.815 -6.845 1.00 0.00 C ATOM 372 O ILE A 532 9.434 0.581 -5.658 1.00 0.00 O ATOM 373 CB ILE A 532 11.285 2.277 -6.942 1.00 0.00 C ATOM 374 CG1 ILE A 532 12.028 1.565 -5.808 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.423 3.417 -6.427 1.00 0.00 C ATOM 376 CD1 ILE A 532 13.091 2.419 -5.152 1.00 0.00 C ATOM 0 H ILE A 532 9.130 2.614 -8.688 1.00 0.00 H new ATOM 0 HA ILE A 532 10.979 0.432 -8.025 1.00 0.00 H new ATOM 0 HB ILE A 532 12.051 2.684 -7.602 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.307 1.252 -5.052 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.492 0.660 -6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 532 11.043 4.118 -5.869 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.960 3.932 -7.269 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.646 3.019 -5.774 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.576 1.851 -4.358 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.833 2.711 -5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.631 3.312 -4.729 1.00 0.00 H new ATOM 388 N PRO A 533 8.040 0.633 -7.414 1.00 0.00 N ATOM 389 CA PRO A 533 6.903 0.151 -6.639 1.00 0.00 C ATOM 390 C PRO A 533 7.150 -1.269 -6.162 1.00 0.00 C ATOM 391 O PRO A 533 6.509 -1.759 -5.232 1.00 0.00 O ATOM 392 CB PRO A 533 5.732 0.195 -7.621 1.00 0.00 C ATOM 393 CG PRO A 533 6.360 0.162 -8.969 1.00 0.00 C ATOM 394 CD PRO A 533 7.686 0.846 -8.831 1.00 0.00 C ATOM 0 HA PRO A 533 6.720 0.749 -5.746 1.00 0.00 H new ATOM 0 HB2 PRO A 533 5.063 -0.653 -7.476 1.00 0.00 H new ATOM 0 HB3 PRO A 533 5.136 1.098 -7.485 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.486 -0.864 -9.315 1.00 0.00 H new ATOM 0 HG3 PRO A 533 5.734 0.671 -9.702 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.431 0.415 -9.500 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.617 1.907 -9.072 1.00 0.00 H new ATOM 402 N TYR A 534 8.107 -1.914 -6.817 1.00 0.00 N ATOM 403 CA TYR A 534 8.497 -3.271 -6.501 1.00 0.00 C ATOM 404 C TYR A 534 8.903 -3.377 -5.034 1.00 0.00 C ATOM 405 O TYR A 534 8.307 -4.133 -4.268 1.00 0.00 O ATOM 406 CB TYR A 534 9.655 -3.685 -7.415 1.00 0.00 C ATOM 407 CG TYR A 534 9.306 -3.649 -8.893 1.00 0.00 C ATOM 408 CD1 TYR A 534 9.378 -2.467 -9.640 1.00 0.00 C ATOM 409 CD2 TYR A 534 8.901 -4.808 -9.545 1.00 0.00 C ATOM 410 CE1 TYR A 534 9.056 -2.457 -10.985 1.00 0.00 C ATOM 411 CE2 TYR A 534 8.578 -4.799 -10.889 1.00 0.00 C ATOM 412 CZ TYR A 534 8.658 -3.623 -11.603 1.00 0.00 C ATOM 413 OH TYR A 534 8.336 -3.613 -12.940 1.00 0.00 O ATOM 0 H TYR A 534 8.635 -1.502 -7.587 1.00 0.00 H new ATOM 0 HA TYR A 534 7.654 -3.942 -6.665 1.00 0.00 H new ATOM 0 HB2 TYR A 534 10.503 -3.025 -7.234 1.00 0.00 H new ATOM 0 HB3 TYR A 534 9.974 -4.693 -7.150 1.00 0.00 H new ATOM 0 HD1 TYR A 534 9.689 -1.551 -9.160 1.00 0.00 H new ATOM 0 HD2 TYR A 534 8.838 -5.733 -8.991 1.00 0.00 H new ATOM 0 HE1 TYR A 534 9.116 -1.538 -11.549 1.00 0.00 H new ATOM 0 HE2 TYR A 534 8.264 -5.710 -11.377 1.00 0.00 H new ATOM 0 HH TYR A 534 8.077 -4.515 -13.221 1.00 0.00 H new ATOM 423 N PHE A 535 9.914 -2.603 -4.648 1.00 0.00 N ATOM 424 CA PHE A 535 10.391 -2.599 -3.270 1.00 0.00 C ATOM 425 C PHE A 535 10.530 -1.172 -2.731 1.00 0.00 C ATOM 426 O PHE A 535 11.065 -0.965 -1.642 1.00 0.00 O ATOM 427 CB PHE A 535 11.731 -3.324 -3.173 1.00 0.00 C ATOM 428 CG PHE A 535 11.619 -4.816 -3.313 1.00 0.00 C ATOM 429 CD1 PHE A 535 11.213 -5.384 -4.509 1.00 0.00 C ATOM 430 CD2 PHE A 535 11.921 -5.648 -2.247 1.00 0.00 C ATOM 431 CE1 PHE A 535 11.111 -6.757 -4.641 1.00 0.00 C ATOM 432 CE2 PHE A 535 11.820 -7.021 -2.373 1.00 0.00 C ATOM 433 CZ PHE A 535 11.414 -7.576 -3.571 1.00 0.00 C ATOM 0 H PHE A 535 10.418 -1.971 -5.270 1.00 0.00 H new ATOM 0 HA PHE A 535 9.653 -3.121 -2.661 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.397 -2.944 -3.947 1.00 0.00 H new ATOM 0 HB3 PHE A 535 12.192 -3.091 -2.213 1.00 0.00 H new ATOM 0 HD1 PHE A 535 10.973 -4.748 -5.348 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.239 -5.219 -1.308 1.00 0.00 H new ATOM 0 HE1 PHE A 535 10.795 -7.188 -5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 535 12.058 -7.659 -1.535 1.00 0.00 H new ATOM 0 HZ PHE A 535 11.334 -8.648 -3.671 1.00 0.00 H new ATOM 443 N GLY A 536 10.050 -0.194 -3.498 1.00 0.00 N ATOM 444 CA GLY A 536 10.132 1.198 -3.080 1.00 0.00 C ATOM 445 C GLY A 536 9.476 1.431 -1.737 1.00 0.00 C ATOM 446 O GLY A 536 10.025 1.054 -0.709 1.00 0.00 O ATOM 0 H GLY A 536 9.605 -0.341 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 536 11.178 1.499 -3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.655 1.829 -3.830 1.00 0.00 H new ATOM 450 N PRO A 537 8.264 2.000 -1.713 1.00 0.00 N ATOM 451 CA PRO A 537 7.518 2.228 -0.475 1.00 0.00 C ATOM 452 C PRO A 537 6.807 0.955 -0.058 1.00 0.00 C ATOM 453 O PRO A 537 5.762 0.981 0.592 1.00 0.00 O ATOM 454 CB PRO A 537 6.507 3.275 -0.908 1.00 0.00 C ATOM 455 CG PRO A 537 6.172 2.830 -2.282 1.00 0.00 C ATOM 456 CD PRO A 537 7.482 2.413 -2.890 1.00 0.00 C ATOM 0 HA PRO A 537 8.135 2.530 0.371 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.631 3.290 -0.259 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.929 4.280 -0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.464 2.002 -2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.710 3.634 -2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.357 1.596 -3.601 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.959 3.233 -3.427 1.00 0.00 H new ATOM 464 N ALA A 538 7.396 -0.157 -0.462 1.00 0.00 N ATOM 465 CA ALA A 538 6.880 -1.465 -0.184 1.00 0.00 C ATOM 466 C ALA A 538 7.954 -2.271 0.512 1.00 0.00 C ATOM 467 O ALA A 538 7.670 -3.222 1.240 1.00 0.00 O ATOM 468 CB ALA A 538 6.467 -2.139 -1.484 1.00 0.00 C ATOM 0 H ALA A 538 8.262 -0.165 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 538 6.004 -1.396 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 538 6.075 -3.133 -1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.697 -1.543 -1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.333 -2.224 -2.141 1.00 0.00 H new ATOM 474 N ALA A 539 9.203 -1.872 0.275 1.00 0.00 N ATOM 475 CA ALA A 539 10.332 -2.552 0.876 1.00 0.00 C ATOM 476 C ALA A 539 11.547 -1.642 1.068 1.00 0.00 C ATOM 477 O ALA A 539 12.639 -2.127 1.367 1.00 0.00 O ATOM 478 CB ALA A 539 10.710 -3.769 0.055 1.00 0.00 C ATOM 0 H ALA A 539 9.450 -1.086 -0.326 1.00 0.00 H new ATOM 0 HA ALA A 539 10.016 -2.865 1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.560 -4.271 0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.864 -4.455 0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.978 -3.458 -0.955 1.00 0.00 H new ATOM 484 N GLU A 540 11.367 -0.327 0.933 1.00 0.00 N ATOM 485 CA GLU A 540 12.475 0.608 1.139 1.00 0.00 C ATOM 486 C GLU A 540 12.752 0.708 2.629 1.00 0.00 C ATOM 487 O GLU A 540 12.587 1.763 3.242 1.00 0.00 O ATOM 488 CB GLU A 540 12.137 1.990 0.592 1.00 0.00 C ATOM 489 CG GLU A 540 10.905 2.610 1.231 1.00 0.00 C ATOM 490 CD GLU A 540 11.231 3.818 2.085 1.00 0.00 C ATOM 491 OE1 GLU A 540 11.956 4.712 1.599 1.00 0.00 O ATOM 492 OE2 GLU A 540 10.762 3.873 3.242 1.00 0.00 O ATOM 0 H GLU A 540 10.479 0.110 0.686 1.00 0.00 H new ATOM 0 HA GLU A 540 13.353 0.240 0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 540 12.989 2.652 0.747 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.981 1.918 -0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.204 2.902 0.449 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.404 1.861 1.845 1.00 0.00 H new ATOM 499 N GLY A 541 13.111 -0.419 3.212 1.00 0.00 N ATOM 500 CA GLY A 541 13.337 -0.480 4.639 1.00 0.00 C ATOM 501 C GLY A 541 12.065 -0.906 5.348 1.00 0.00 C ATOM 502 O GLY A 541 12.063 -1.179 6.548 1.00 0.00 O ATOM 0 H GLY A 541 13.252 -1.301 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.139 -1.185 4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.659 0.494 5.006 1.00 0.00 H new ATOM 506 N ILE A 542 10.977 -0.959 4.574 1.00 0.00 N ATOM 507 CA ILE A 542 9.672 -1.348 5.070 1.00 0.00 C ATOM 508 C ILE A 542 9.648 -2.825 5.462 1.00 0.00 C ATOM 509 O ILE A 542 9.128 -3.188 6.516 1.00 0.00 O ATOM 510 CB ILE A 542 8.593 -1.059 3.999 1.00 0.00 C ATOM 511 CG1 ILE A 542 7.872 0.240 4.332 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.597 -2.202 3.882 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.061 0.778 3.181 1.00 0.00 C ATOM 0 H ILE A 542 10.987 -0.730 3.580 1.00 0.00 H new ATOM 0 HA ILE A 542 9.457 -0.761 5.963 1.00 0.00 H new ATOM 0 HB ILE A 542 9.092 -0.960 3.035 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.215 0.075 5.186 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.605 0.988 4.633 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.855 -1.962 3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.122 -3.115 3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.098 -2.350 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.572 1.704 3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.718 0.973 2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.306 0.046 2.894 1.00 0.00 H new ATOM 525 N TYR A 543 10.211 -3.672 4.599 1.00 0.00 N ATOM 526 CA TYR A 543 10.253 -5.116 4.842 1.00 0.00 C ATOM 527 C TYR A 543 10.655 -5.433 6.280 1.00 0.00 C ATOM 528 O TYR A 543 10.262 -6.461 6.832 1.00 0.00 O ATOM 529 CB TYR A 543 11.216 -5.794 3.873 1.00 0.00 C ATOM 530 CG TYR A 543 12.648 -5.367 4.058 1.00 0.00 C ATOM 531 CD1 TYR A 543 13.079 -4.133 3.606 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.562 -6.197 4.685 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.391 -3.731 3.771 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.878 -5.808 4.857 1.00 0.00 C ATOM 535 CZ TYR A 543 15.287 -4.573 4.397 1.00 0.00 C ATOM 536 OH TYR A 543 16.594 -4.179 4.565 1.00 0.00 O ATOM 0 H TYR A 543 10.646 -3.382 3.723 1.00 0.00 H new ATOM 0 HA TYR A 543 9.247 -5.503 4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 543 11.147 -6.874 4.000 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.908 -5.573 2.851 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.379 -3.473 3.116 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.242 -7.164 5.045 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.713 -2.764 3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.580 -6.466 5.348 1.00 0.00 H new ATOM 0 HH TYR A 543 17.093 -4.887 5.024 1.00 0.00 H new ATOM 546 N ALA A 544 11.428 -4.536 6.890 1.00 0.00 N ATOM 547 CA ALA A 544 11.867 -4.712 8.272 1.00 0.00 C ATOM 548 C ALA A 544 10.680 -4.955 9.200 1.00 0.00 C ATOM 549 O ALA A 544 10.839 -5.445 10.319 1.00 0.00 O ATOM 550 CB ALA A 544 12.639 -3.491 8.729 1.00 0.00 C ATOM 0 H ALA A 544 11.763 -3.680 6.448 1.00 0.00 H new ATOM 0 HA ALA A 544 12.516 -5.587 8.314 1.00 0.00 H new ATOM 0 HB1 ALA A 544 12.963 -3.630 9.760 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.511 -3.352 8.090 1.00 0.00 H new ATOM 0 HB3 ALA A 544 11.999 -2.611 8.665 1.00 0.00 H new ATOM 556 N GLU A 545 9.489 -4.618 8.716 1.00 0.00 N ATOM 557 CA GLU A 545 8.259 -4.799 9.469 1.00 0.00 C ATOM 558 C GLU A 545 8.149 -6.241 9.929 1.00 0.00 C ATOM 559 O GLU A 545 7.846 -6.526 11.087 1.00 0.00 O ATOM 560 CB GLU A 545 7.065 -4.448 8.580 1.00 0.00 C ATOM 561 CG GLU A 545 7.168 -5.011 7.167 1.00 0.00 C ATOM 562 CD GLU A 545 6.492 -6.359 7.018 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.250 -6.412 7.120 1.00 0.00 O ATOM 564 OE2 GLU A 545 7.202 -7.360 6.793 1.00 0.00 O ATOM 0 H GLU A 545 9.352 -4.212 7.790 1.00 0.00 H new ATOM 0 HA GLU A 545 8.267 -4.146 10.341 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.154 -4.823 9.046 1.00 0.00 H new ATOM 0 HB3 GLU A 545 6.971 -3.363 8.524 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.720 -4.306 6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.219 -5.105 6.895 1.00 0.00 H new ATOM 571 N GLY A 546 8.429 -7.140 9.001 1.00 0.00 N ATOM 572 CA GLY A 546 8.394 -8.555 9.287 1.00 0.00 C ATOM 573 C GLY A 546 7.110 -9.019 9.961 1.00 0.00 C ATOM 574 O GLY A 546 7.127 -9.993 10.713 1.00 0.00 O ATOM 0 H GLY A 546 8.684 -6.909 8.041 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.523 -9.107 8.356 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.240 -8.807 9.927 1.00 0.00 H new ATOM 578 N LEU A 547 5.995 -8.339 9.696 1.00 0.00 N ATOM 579 CA LEU A 547 4.721 -8.725 10.299 1.00 0.00 C ATOM 580 C LEU A 547 3.544 -8.502 9.346 1.00 0.00 C ATOM 581 O LEU A 547 2.671 -9.359 9.227 1.00 0.00 O ATOM 582 CB LEU A 547 4.495 -7.981 11.622 1.00 0.00 C ATOM 583 CG LEU A 547 3.929 -6.564 11.505 1.00 0.00 C ATOM 584 CD1 LEU A 547 3.367 -6.105 12.842 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.004 -5.607 11.022 1.00 0.00 C ATOM 0 H LEU A 547 5.948 -7.530 9.077 1.00 0.00 H new ATOM 0 HA LEU A 547 4.774 -9.794 10.506 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.817 -8.572 12.238 1.00 0.00 H new ATOM 0 HB3 LEU A 547 5.445 -7.929 12.154 1.00 0.00 H new ATOM 0 HG LEU A 547 3.119 -6.571 10.776 1.00 0.00 H new ATOM 0 HD11 LEU A 547 2.968 -5.095 12.742 1.00 0.00 H new ATOM 0 HD12 LEU A 547 2.570 -6.781 13.153 1.00 0.00 H new ATOM 0 HD13 LEU A 547 4.159 -6.110 13.591 1.00 0.00 H new ATOM 0 HD21 LEU A 547 4.588 -4.603 10.943 1.00 0.00 H new ATOM 0 HD22 LEU A 547 5.832 -5.602 11.731 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.365 -5.928 10.045 1.00 0.00 H new ATOM 597 N MET A 548 3.521 -7.353 8.673 1.00 0.00 N ATOM 598 CA MET A 548 2.438 -7.041 7.738 1.00 0.00 C ATOM 599 C MET A 548 2.608 -5.660 7.097 1.00 0.00 C ATOM 600 O MET A 548 2.049 -5.392 6.034 1.00 0.00 O ATOM 601 CB MET A 548 1.086 -7.114 8.455 1.00 0.00 C ATOM 602 CG MET A 548 0.239 -8.299 8.026 1.00 0.00 C ATOM 603 SD MET A 548 -1.501 -8.101 8.454 1.00 0.00 S ATOM 604 CE MET A 548 -1.993 -9.811 8.666 1.00 0.00 C ATOM 0 H MET A 548 4.233 -6.627 8.755 1.00 0.00 H new ATOM 0 HA MET A 548 2.475 -7.783 6.941 1.00 0.00 H new ATOM 0 HB2 MET A 548 1.256 -7.169 9.530 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.533 -6.194 8.266 1.00 0.00 H new ATOM 0 HG2 MET A 548 0.331 -8.435 6.948 1.00 0.00 H new ATOM 0 HG3 MET A 548 0.624 -9.204 8.495 1.00 0.00 H new ATOM 0 HE1 MET A 548 -3.049 -9.855 8.934 1.00 0.00 H new ATOM 0 HE2 MET A 548 -1.832 -10.354 7.735 1.00 0.00 H new ATOM 0 HE3 MET A 548 -1.398 -10.265 9.458 1.00 0.00 H new ATOM 614 N HIS A 549 3.368 -4.783 7.749 1.00 0.00 N ATOM 615 CA HIS A 549 3.592 -3.431 7.241 1.00 0.00 C ATOM 616 C HIS A 549 4.190 -3.430 5.828 1.00 0.00 C ATOM 617 O HIS A 549 4.233 -2.390 5.173 1.00 0.00 O ATOM 618 CB HIS A 549 4.499 -2.656 8.198 1.00 0.00 C ATOM 619 CG HIS A 549 3.772 -1.634 9.015 1.00 0.00 C ATOM 620 ND1 HIS A 549 2.397 -1.556 9.072 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.237 -0.643 9.813 1.00 0.00 C ATOM 622 CE1 HIS A 549 2.047 -0.563 9.865 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.143 0.008 10.329 1.00 0.00 N ATOM 0 H HIS A 549 3.840 -4.984 8.631 1.00 0.00 H new ATOM 0 HA HIS A 549 2.620 -2.942 7.180 1.00 0.00 H new ATOM 0 HB2 HIS A 549 4.993 -3.360 8.868 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.281 -2.160 7.623 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.273 -0.409 10.007 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.035 -0.267 10.096 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.173 0.803 10.967 1.00 0.00 H new ATOM 632 N ASN A 550 4.646 -4.593 5.355 1.00 0.00 N ATOM 633 CA ASN A 550 5.231 -4.698 4.017 1.00 0.00 C ATOM 634 C ASN A 550 4.151 -4.742 2.929 1.00 0.00 C ATOM 635 O ASN A 550 4.442 -5.031 1.767 1.00 0.00 O ATOM 636 CB ASN A 550 6.118 -5.943 3.925 1.00 0.00 C ATOM 637 CG ASN A 550 6.791 -6.084 2.573 1.00 0.00 C ATOM 638 OD1 ASN A 550 7.814 -5.453 2.307 1.00 0.00 O ATOM 639 ND2 ASN A 550 6.217 -6.915 1.710 1.00 0.00 N ATOM 0 H ASN A 550 4.622 -5.470 5.876 1.00 0.00 H new ATOM 0 HA ASN A 550 5.837 -3.808 3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.880 -5.899 4.703 1.00 0.00 H new ATOM 0 HB3 ASN A 550 5.514 -6.829 4.120 1.00 0.00 H new ATOM 0 HD21 ASN A 550 6.624 -7.050 0.785 1.00 0.00 H new ATOM 0 HD22 ASN A 550 5.369 -7.418 1.973 1.00 0.00 H new ATOM 646 N GLN A 551 2.908 -4.452 3.306 1.00 0.00 N ATOM 647 CA GLN A 551 1.789 -4.457 2.366 1.00 0.00 C ATOM 648 C GLN A 551 2.074 -3.577 1.150 1.00 0.00 C ATOM 649 O GLN A 551 3.186 -3.079 0.973 1.00 0.00 O ATOM 650 CB GLN A 551 0.530 -3.960 3.072 1.00 0.00 C ATOM 651 CG GLN A 551 0.666 -2.542 3.599 1.00 0.00 C ATOM 652 CD GLN A 551 0.230 -1.501 2.586 1.00 0.00 C ATOM 653 OE1 GLN A 551 -0.957 -1.200 2.460 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.191 -0.944 1.858 1.00 0.00 N ATOM 0 H GLN A 551 2.649 -4.209 4.262 1.00 0.00 H new ATOM 0 HA GLN A 551 1.645 -5.479 2.016 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.310 -4.005 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.297 -4.629 3.900 1.00 0.00 H new ATOM 0 HG2 GLN A 551 0.069 -2.436 4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.704 -2.360 3.879 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.162 -1.224 1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 551 0.958 -0.237 1.161 1.00 0.00 H new ATOM 663 N ASP A 552 1.053 -3.386 0.315 1.00 0.00 N ATOM 664 CA ASP A 552 1.182 -2.566 -0.886 1.00 0.00 C ATOM 665 C ASP A 552 0.164 -1.428 -0.880 1.00 0.00 C ATOM 666 O ASP A 552 0.529 -0.258 -0.995 1.00 0.00 O ATOM 667 CB ASP A 552 0.997 -3.424 -2.137 1.00 0.00 C ATOM 668 CG ASP A 552 2.271 -4.141 -2.541 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.353 -3.526 -2.449 1.00 0.00 O ATOM 670 OD2 ASP A 552 2.185 -5.319 -2.948 1.00 0.00 O ATOM 0 H ASP A 552 0.126 -3.790 0.450 1.00 0.00 H new ATOM 0 HA ASP A 552 2.183 -2.134 -0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.212 -4.158 -1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.662 -2.793 -2.960 1.00 0.00 H new ATOM 675 N GLY A 553 -1.114 -1.776 -0.746 1.00 0.00 N ATOM 676 CA GLY A 553 -2.156 -0.765 -0.727 1.00 0.00 C ATOM 677 C GLY A 553 -3.108 -0.877 -1.905 1.00 0.00 C ATOM 678 O GLY A 553 -3.459 0.130 -2.520 1.00 0.00 O ATOM 0 H GLY A 553 -1.445 -2.736 -0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.722 -0.851 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.697 0.223 -0.730 1.00 0.00 H new