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 Set 1.1: A 549 HIS : no HD1:sc= -3.81! K(o=-10!,f=-11) USER MOD Set 1.2: A 551 GLN : amide:sc= -6.17! C(o=-10!,f=-14!) USER MOD Set 2.1: A 514 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Set 2.2: A 548 MET CE :methyl 170:sc= 0 (180deg=-0.123) USER MOD Single : A 516 HIS : no HD1:sc= -0.112 K(o=-0.11,f=-0.76) USER MOD Single : A 517 TYR OH : rot 145:sc= -1.41! 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=-0.11) 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 550 ASN : amide:sc= -1.69 K(o=-1.7,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.745 -3.298 4.089 1.00 0.00 N ATOM 105 CA ASN A 514 -3.347 -2.885 5.430 1.00 0.00 C ATOM 106 C ASN A 514 -3.075 -1.393 5.487 1.00 0.00 C ATOM 107 O ASN A 514 -3.813 -0.634 6.114 1.00 0.00 O ATOM 108 CB ASN A 514 -2.082 -3.622 5.838 1.00 0.00 C ATOM 109 CG ASN A 514 -2.364 -4.854 6.675 1.00 0.00 C ATOM 110 OD1 ASN A 514 -2.046 -4.896 7.864 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.964 -5.866 6.059 1.00 0.00 N ATOM 0 HA ASN A 514 -4.165 -3.123 6.110 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.533 -3.914 4.943 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.438 -2.946 6.401 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -3.179 -6.721 6.573 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -3.210 -5.789 5.072 1.00 0.00 H new ATOM 118 N LEU A 515 -1.991 -0.996 4.824 1.00 0.00 N ATOM 119 CA LEU A 515 -1.563 0.394 4.764 1.00 0.00 C ATOM 120 C LEU A 515 -1.793 1.112 6.091 1.00 0.00 C ATOM 121 O LEU A 515 -2.343 2.212 6.133 1.00 0.00 O ATOM 122 CB LEU A 515 -2.290 1.091 3.623 1.00 0.00 C ATOM 123 CG LEU A 515 -3.792 1.289 3.829 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.108 2.740 4.164 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.562 0.845 2.594 1.00 0.00 C ATOM 0 H LEU A 515 -1.384 -1.635 4.312 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.490 0.425 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -1.830 2.066 3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.138 0.514 2.711 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.104 0.672 4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.183 2.855 4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.589 3.023 5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -3.779 3.382 3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.629 0.993 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.242 1.434 1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.367 -0.210 2.404 1.00 0.00 H new ATOM 137 N HIS A 516 -1.372 0.467 7.173 1.00 0.00 N ATOM 138 CA HIS A 516 -1.535 1.022 8.510 1.00 0.00 C ATOM 139 C HIS A 516 -0.263 1.713 9.009 1.00 0.00 C ATOM 140 O HIS A 516 -0.278 2.342 10.067 1.00 0.00 O ATOM 141 CB HIS A 516 -1.937 -0.084 9.490 1.00 0.00 C ATOM 142 CG HIS A 516 -3.417 -0.243 9.641 1.00 0.00 C ATOM 143 ND1 HIS A 516 -4.330 0.370 8.807 1.00 0.00 N ATOM 144 CD2 HIS A 516 -4.144 -0.952 10.536 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.553 0.045 9.185 1.00 0.00 C ATOM 146 NE2 HIS A 516 -5.468 -0.756 10.230 1.00 0.00 N ATOM 0 H HIS A 516 -0.914 -0.444 7.149 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.321 1.775 8.454 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.511 -1.029 9.153 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.502 0.131 10.466 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.755 -1.559 11.341 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -6.468 0.378 8.718 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -6.258 -1.164 10.730 1.00 0.00 H new ATOM 155 N TYR A 517 0.837 1.600 8.263 1.00 0.00 N ATOM 156 CA TYR A 517 2.087 2.230 8.685 1.00 0.00 C ATOM 157 C TYR A 517 2.115 3.709 8.299 1.00 0.00 C ATOM 158 O TYR A 517 2.785 4.514 8.945 1.00 0.00 O ATOM 159 CB TYR A 517 3.310 1.482 8.123 1.00 0.00 C ATOM 160 CG TYR A 517 3.544 1.639 6.633 1.00 0.00 C ATOM 161 CD1 TYR A 517 3.738 2.891 6.064 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.585 0.528 5.797 1.00 0.00 C ATOM 163 CE1 TYR A 517 3.961 3.034 4.711 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.807 0.663 4.441 1.00 0.00 C ATOM 165 CZ TYR A 517 3.994 1.917 3.902 1.00 0.00 C ATOM 166 OH TYR A 517 4.216 2.053 2.554 1.00 0.00 O ATOM 0 H TYR A 517 0.888 1.089 7.382 1.00 0.00 H new ATOM 0 HA TYR A 517 2.138 2.169 9.772 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.199 1.827 8.651 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.199 0.421 8.346 1.00 0.00 H new ATOM 0 HD1 TYR A 517 3.714 3.769 6.693 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.441 -0.457 6.216 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.109 4.016 4.286 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.834 -0.210 3.806 1.00 0.00 H new ATOM 0 HH TYR A 517 4.747 1.295 2.232 1.00 0.00 H new ATOM 176 N TRP A 518 1.370 4.065 7.255 1.00 0.00 N ATOM 177 CA TRP A 518 1.295 5.441 6.799 1.00 0.00 C ATOM 178 C TRP A 518 0.151 6.153 7.493 1.00 0.00 C ATOM 179 O TRP A 518 -0.322 5.719 8.544 1.00 0.00 O ATOM 180 CB TRP A 518 1.128 5.496 5.281 1.00 0.00 C ATOM 181 CG TRP A 518 1.880 6.630 4.650 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.353 7.627 3.888 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.289 6.886 4.730 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.344 8.490 3.487 1.00 0.00 N ATOM 185 CE2 TRP A 518 3.541 8.056 3.989 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.361 6.241 5.353 1.00 0.00 C ATOM 187 CZ2 TRP A 518 4.819 8.594 3.857 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.629 6.776 5.220 1.00 0.00 C ATOM 189 CH2 TRP A 518 5.848 7.942 4.478 1.00 0.00 C ATOM 0 H TRP A 518 0.808 3.411 6.709 1.00 0.00 H new ATOM 0 HA TRP A 518 2.226 5.948 7.053 1.00 0.00 H new ATOM 0 HB2 TRP A 518 1.470 4.555 4.849 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.069 5.591 5.041 1.00 0.00 H new ATOM 0 HD1 TRP A 518 0.308 7.725 3.635 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.209 9.320 2.909 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.202 5.341 5.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 4.991 9.494 3.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.465 6.286 5.697 1.00 0.00 H new ATOM 0 HH2 TRP A 518 6.850 8.335 4.394 1.00 0.00 H new ATOM 200 N THR A 519 -0.273 7.257 6.918 1.00 0.00 N ATOM 201 CA THR A 519 -1.342 8.050 7.488 1.00 0.00 C ATOM 202 C THR A 519 -2.494 8.208 6.503 1.00 0.00 C ATOM 203 O THR A 519 -3.643 8.387 6.906 1.00 0.00 O ATOM 204 CB THR A 519 -0.786 9.414 7.900 1.00 0.00 C ATOM 205 OG1 THR A 519 -1.777 10.422 7.808 1.00 0.00 O ATOM 206 CG2 THR A 519 0.397 9.843 7.057 1.00 0.00 C ATOM 0 H THR A 519 0.110 7.629 6.049 1.00 0.00 H new ATOM 0 HA THR A 519 -1.736 7.539 8.367 1.00 0.00 H new ATOM 0 HB THR A 519 -0.459 9.295 8.933 1.00 0.00 H new ATOM 0 HG1 THR A 519 -1.394 11.283 8.079 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.750 10.818 7.394 1.00 0.00 H new ATOM 0 HG22 THR A 519 1.199 9.112 7.157 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.094 9.908 6.012 1.00 0.00 H new ATOM 214 N THR A 520 -2.183 8.130 5.211 1.00 0.00 N ATOM 215 CA THR A 520 -3.210 8.258 4.174 1.00 0.00 C ATOM 216 C THR A 520 -2.612 8.177 2.770 1.00 0.00 C ATOM 217 O THR A 520 -3.106 7.437 1.920 1.00 0.00 O ATOM 218 CB THR A 520 -3.986 9.576 4.339 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.281 9.465 3.775 1.00 0.00 O ATOM 220 CG2 THR A 520 -3.312 10.774 3.697 1.00 0.00 C ATOM 0 H THR A 520 -1.238 7.980 4.857 1.00 0.00 H new ATOM 0 HA THR A 520 -3.897 7.421 4.295 1.00 0.00 H new ATOM 0 HB THR A 520 -4.026 9.745 5.415 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.762 10.311 3.890 1.00 0.00 H new ATOM 0 HG21 THR A 520 -3.921 11.663 3.857 1.00 0.00 H new ATOM 0 HG22 THR A 520 -2.329 10.922 4.145 1.00 0.00 H new ATOM 0 HG23 THR A 520 -3.201 10.599 2.627 1.00 0.00 H new ATOM 228 N GLN A 521 -1.561 8.956 2.527 1.00 0.00 N ATOM 229 CA GLN A 521 -0.914 8.985 1.219 1.00 0.00 C ATOM 230 C GLN A 521 -0.665 7.579 0.691 1.00 0.00 C ATOM 231 O GLN A 521 -0.446 6.645 1.461 1.00 0.00 O ATOM 232 CB GLN A 521 0.409 9.744 1.290 1.00 0.00 C ATOM 233 CG GLN A 521 0.622 10.702 0.129 1.00 0.00 C ATOM 234 CD GLN A 521 2.048 11.208 0.044 1.00 0.00 C ATOM 235 OE1 GLN A 521 2.998 10.426 0.026 1.00 0.00 O ATOM 236 NE2 GLN A 521 2.205 12.526 -0.009 1.00 0.00 N ATOM 0 H GLN A 521 -1.140 9.575 3.219 1.00 0.00 H new ATOM 0 HA GLN A 521 -1.589 9.498 0.534 1.00 0.00 H new ATOM 0 HB2 GLN A 521 0.448 10.304 2.224 1.00 0.00 H new ATOM 0 HB3 GLN A 521 1.229 9.027 1.314 1.00 0.00 H new ATOM 0 HG2 GLN A 521 0.362 10.200 -0.803 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -0.055 11.550 0.234 1.00 0.00 H new ATOM 0 HE21 GLN A 521 1.389 13.138 0.008 1.00 0.00 H new ATOM 0 HE22 GLN A 521 3.141 12.926 -0.067 1.00 0.00 H new ATOM 245 N ASP A 522 -0.699 7.440 -0.629 1.00 0.00 N ATOM 246 CA ASP A 522 -0.475 6.153 -1.268 1.00 0.00 C ATOM 247 C ASP A 522 0.898 5.600 -0.904 1.00 0.00 C ATOM 248 O ASP A 522 1.868 5.779 -1.639 1.00 0.00 O ATOM 249 CB ASP A 522 -0.603 6.284 -2.786 1.00 0.00 C ATOM 250 CG ASP A 522 -1.999 6.691 -3.215 1.00 0.00 C ATOM 251 OD1 ASP A 522 -2.913 5.843 -3.144 1.00 0.00 O ATOM 252 OD2 ASP A 522 -2.178 7.859 -3.620 1.00 0.00 O ATOM 0 H ASP A 522 -0.880 8.206 -1.277 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.233 5.458 -0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 522 0.114 7.021 -3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.345 5.334 -3.253 1.00 0.00 H new ATOM 257 N GLU A 523 0.968 4.927 0.238 1.00 0.00 N ATOM 258 CA GLU A 523 2.215 4.343 0.711 1.00 0.00 C ATOM 259 C GLU A 523 2.454 2.991 0.055 1.00 0.00 C ATOM 260 O GLU A 523 2.562 1.961 0.721 1.00 0.00 O ATOM 261 CB GLU A 523 2.186 4.204 2.231 1.00 0.00 C ATOM 262 CG GLU A 523 1.160 3.203 2.755 1.00 0.00 C ATOM 263 CD GLU A 523 -0.211 3.815 2.964 1.00 0.00 C ATOM 264 OE1 GLU A 523 -0.816 4.274 1.973 1.00 0.00 O ATOM 265 OE2 GLU A 523 -0.685 3.825 4.119 1.00 0.00 O ATOM 0 H GLU A 523 0.171 4.772 0.856 1.00 0.00 H new ATOM 0 HA GLU A 523 3.037 5.005 0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 523 3.176 3.904 2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.979 5.180 2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.078 2.373 2.053 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.514 2.788 3.699 1.00 0.00 H new ATOM 272 N GLY A 524 2.513 3.009 -1.266 1.00 0.00 N ATOM 273 CA GLY A 524 2.706 1.795 -2.027 1.00 0.00 C ATOM 274 C GLY A 524 1.443 1.417 -2.769 1.00 0.00 C ATOM 275 O GLY A 524 1.334 0.322 -3.319 1.00 0.00 O ATOM 0 H GLY A 524 2.429 3.854 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.522 1.931 -2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 524 2.997 0.984 -1.359 1.00 0.00 H new ATOM 279 N ALA A 525 0.479 2.339 -2.768 1.00 0.00 N ATOM 280 CA ALA A 525 -0.802 2.127 -3.425 1.00 0.00 C ATOM 281 C ALA A 525 -0.667 2.074 -4.948 1.00 0.00 C ATOM 282 O ALA A 525 -1.310 2.841 -5.664 1.00 0.00 O ATOM 283 CB ALA A 525 -1.772 3.232 -3.025 1.00 0.00 C ATOM 0 H ALA A 525 0.568 3.248 -2.313 1.00 0.00 H new ATOM 0 HA ALA A 525 -1.186 1.160 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.731 3.071 -3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.913 3.218 -1.944 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.367 4.198 -3.326 1.00 0.00 H new ATOM 289 N ALA A 526 0.161 1.156 -5.439 1.00 0.00 N ATOM 290 CA ALA A 526 0.368 0.993 -6.872 1.00 0.00 C ATOM 291 C ALA A 526 0.697 2.315 -7.542 1.00 0.00 C ATOM 292 O ALA A 526 -0.185 3.025 -8.024 1.00 0.00 O ATOM 293 CB ALA A 526 -0.853 0.357 -7.518 1.00 0.00 C ATOM 0 H ALA A 526 0.701 0.512 -4.861 1.00 0.00 H new ATOM 0 HA ALA A 526 1.223 0.331 -7.010 1.00 0.00 H new ATOM 0 HB1 ALA A 526 -0.681 0.243 -8.588 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -1.032 -0.622 -7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -1.723 0.993 -7.357 1.00 0.00 H new ATOM 299 N ILE A 527 1.978 2.638 -7.552 1.00 0.00 N ATOM 300 CA ILE A 527 2.458 3.867 -8.137 1.00 0.00 C ATOM 301 C ILE A 527 3.976 3.929 -8.056 1.00 0.00 C ATOM 302 O ILE A 527 4.652 4.194 -9.050 1.00 0.00 O ATOM 303 CB ILE A 527 1.844 5.064 -7.409 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.373 6.386 -7.971 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.118 4.949 -5.926 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.535 7.585 -7.584 1.00 0.00 C ATOM 0 H ILE A 527 2.711 2.052 -7.153 1.00 0.00 H new ATOM 0 HA ILE A 527 2.162 3.899 -9.186 1.00 0.00 H new ATOM 0 HB ILE A 527 0.766 5.058 -7.569 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.394 6.538 -7.621 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.416 6.318 -9.058 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.680 5.802 -5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.677 4.028 -5.545 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.194 4.934 -5.755 1.00 0.00 H new ATOM 0 HD11 ILE A 527 1.968 8.487 -8.017 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.519 7.455 -7.958 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.513 7.678 -6.498 1.00 0.00 H new ATOM 318 N GLY A 528 4.506 3.663 -6.864 1.00 0.00 N ATOM 319 CA GLY A 528 5.946 3.673 -6.658 1.00 0.00 C ATOM 320 C GLY A 528 6.611 5.018 -6.941 1.00 0.00 C ATOM 321 O GLY A 528 7.735 5.256 -6.498 1.00 0.00 O ATOM 0 H GLY A 528 3.960 3.439 -6.032 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.156 3.387 -5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.398 2.915 -7.298 1.00 0.00 H new ATOM 325 N ALA A 529 5.932 5.899 -7.679 1.00 0.00 N ATOM 326 CA ALA A 529 6.482 7.210 -8.011 1.00 0.00 C ATOM 327 C ALA A 529 7.912 7.092 -8.533 1.00 0.00 C ATOM 328 O ALA A 529 8.738 7.979 -8.316 1.00 0.00 O ATOM 329 CB ALA A 529 6.431 8.123 -6.796 1.00 0.00 C ATOM 0 H ALA A 529 5.001 5.726 -8.057 1.00 0.00 H new ATOM 0 HA ALA A 529 5.873 7.644 -8.804 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.844 9.098 -7.056 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.397 8.241 -6.473 1.00 0.00 H new ATOM 0 HB3 ALA A 529 7.016 7.685 -5.987 1.00 0.00 H new ATOM 335 N ALA A 530 8.196 5.982 -9.217 1.00 0.00 N ATOM 336 CA ALA A 530 9.520 5.720 -9.771 1.00 0.00 C ATOM 337 C ALA A 530 9.642 4.247 -10.127 1.00 0.00 C ATOM 338 O ALA A 530 10.578 3.577 -9.695 1.00 0.00 O ATOM 339 CB ALA A 530 10.613 6.110 -8.779 1.00 0.00 C ATOM 0 H ALA A 530 7.516 5.244 -9.400 1.00 0.00 H new ATOM 0 HA ALA A 530 9.646 6.323 -10.670 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.591 5.905 -9.216 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.534 7.173 -8.549 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.496 5.531 -7.863 1.00 0.00 H new ATOM 345 N TRP A 531 8.667 3.747 -10.892 1.00 0.00 N ATOM 346 CA TRP A 531 8.625 2.339 -11.295 1.00 0.00 C ATOM 347 C TRP A 531 9.299 1.474 -10.263 1.00 0.00 C ATOM 348 O TRP A 531 10.115 0.607 -10.575 1.00 0.00 O ATOM 349 CB TRP A 531 9.273 2.126 -12.655 1.00 0.00 C ATOM 350 CG TRP A 531 10.437 3.027 -12.927 1.00 0.00 C ATOM 351 CD1 TRP A 531 11.541 3.186 -12.146 1.00 0.00 C ATOM 352 CD2 TRP A 531 10.616 3.887 -14.058 1.00 0.00 C ATOM 353 NE1 TRP A 531 12.398 4.095 -12.717 1.00 0.00 N ATOM 354 CE2 TRP A 531 11.853 4.539 -13.893 1.00 0.00 C ATOM 355 CE3 TRP A 531 9.852 4.171 -15.194 1.00 0.00 C ATOM 356 CZ2 TRP A 531 12.342 5.456 -14.821 1.00 0.00 C ATOM 357 CZ3 TRP A 531 10.339 5.080 -16.115 1.00 0.00 C ATOM 358 CH2 TRP A 531 11.573 5.713 -15.924 1.00 0.00 C ATOM 0 H TRP A 531 7.889 4.303 -11.247 1.00 0.00 H new ATOM 0 HA TRP A 531 7.576 2.052 -11.372 1.00 0.00 H new ATOM 0 HB2 TRP A 531 9.604 1.090 -12.729 1.00 0.00 H new ATOM 0 HB3 TRP A 531 8.522 2.277 -13.431 1.00 0.00 H new ATOM 0 HD1 TRP A 531 11.717 2.672 -11.213 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.294 4.391 -12.329 1.00 0.00 H new ATOM 0 HE3 TRP A 531 8.898 3.689 -15.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 13.293 5.946 -14.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 9.758 5.306 -16.997 1.00 0.00 H new ATOM 0 HH2 TRP A 531 11.925 6.418 -16.662 1.00 0.00 H new ATOM 369 N ILE A 532 8.960 1.747 -9.026 1.00 0.00 N ATOM 370 CA ILE A 532 9.525 1.042 -7.922 1.00 0.00 C ATOM 371 C ILE A 532 8.455 0.694 -6.891 1.00 0.00 C ATOM 372 O ILE A 532 8.768 0.465 -5.731 1.00 0.00 O ATOM 373 CB ILE A 532 10.596 1.928 -7.288 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.368 1.173 -6.203 1.00 0.00 C ATOM 375 CG2 ILE A 532 9.939 3.184 -6.739 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.691 1.811 -5.839 1.00 0.00 C ATOM 0 H ILE A 532 8.284 2.465 -8.766 1.00 0.00 H new ATOM 0 HA ILE A 532 9.963 0.107 -8.272 1.00 0.00 H new ATOM 0 HB ILE A 532 11.325 2.214 -8.047 1.00 0.00 H new ATOM 0 HG12 ILE A 532 10.749 1.107 -5.308 1.00 0.00 H new ATOM 0 HG13 ILE A 532 11.548 0.153 -6.542 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.697 3.822 -6.285 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.450 3.723 -7.550 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.199 2.909 -5.988 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.179 1.220 -5.065 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.330 1.852 -6.721 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.518 2.822 -5.469 1.00 0.00 H new ATOM 388 N PRO A 533 7.166 0.631 -7.292 1.00 0.00 N ATOM 389 CA PRO A 533 6.100 0.290 -6.359 1.00 0.00 C ATOM 390 C PRO A 533 6.241 -1.147 -5.890 1.00 0.00 C ATOM 391 O PRO A 533 5.677 -1.552 -4.873 1.00 0.00 O ATOM 392 CB PRO A 533 4.819 0.469 -7.173 1.00 0.00 C ATOM 393 CG PRO A 533 5.246 0.347 -8.594 1.00 0.00 C ATOM 394 CD PRO A 533 6.654 0.857 -8.657 1.00 0.00 C ATOM 0 HA PRO A 533 6.114 0.908 -5.462 1.00 0.00 H new ATOM 0 HB2 PRO A 533 4.079 -0.289 -6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 533 4.361 1.439 -6.980 1.00 0.00 H new ATOM 0 HG2 PRO A 533 5.193 -0.689 -8.928 1.00 0.00 H new ATOM 0 HG3 PRO A 533 4.593 0.926 -9.247 1.00 0.00 H new ATOM 0 HD2 PRO A 533 7.242 0.319 -9.400 1.00 0.00 H new ATOM 0 HD3 PRO A 533 6.686 1.912 -8.928 1.00 0.00 H new ATOM 402 N TYR A 534 7.023 -1.905 -6.649 1.00 0.00 N ATOM 403 CA TYR A 534 7.289 -3.296 -6.352 1.00 0.00 C ATOM 404 C TYR A 534 7.872 -3.434 -4.949 1.00 0.00 C ATOM 405 O TYR A 534 7.329 -4.147 -4.106 1.00 0.00 O ATOM 406 CB TYR A 534 8.254 -3.856 -7.401 1.00 0.00 C ATOM 407 CG TYR A 534 7.710 -3.802 -8.818 1.00 0.00 C ATOM 408 CD1 TYR A 534 7.798 -2.641 -9.597 1.00 0.00 C ATOM 409 CD2 TYR A 534 7.103 -4.918 -9.378 1.00 0.00 C ATOM 410 CE1 TYR A 534 7.294 -2.611 -10.884 1.00 0.00 C ATOM 411 CE2 TYR A 534 6.599 -4.890 -10.665 1.00 0.00 C ATOM 412 CZ TYR A 534 6.697 -3.736 -11.412 1.00 0.00 C ATOM 413 OH TYR A 534 6.196 -3.707 -12.693 1.00 0.00 O ATOM 0 H TYR A 534 7.490 -1.565 -7.490 1.00 0.00 H new ATOM 0 HA TYR A 534 6.359 -3.863 -6.385 1.00 0.00 H new ATOM 0 HB2 TYR A 534 9.189 -3.297 -7.358 1.00 0.00 H new ATOM 0 HB3 TYR A 534 8.490 -4.890 -7.150 1.00 0.00 H new ATOM 0 HD1 TYR A 534 8.266 -1.758 -9.187 1.00 0.00 H new ATOM 0 HD2 TYR A 534 7.023 -5.825 -8.797 1.00 0.00 H new ATOM 0 HE1 TYR A 534 7.368 -1.709 -11.474 1.00 0.00 H new ATOM 0 HE2 TYR A 534 6.131 -5.769 -11.083 1.00 0.00 H new ATOM 0 HH TYR A 534 5.810 -4.580 -12.913 1.00 0.00 H new ATOM 423 N PHE A 535 8.975 -2.732 -4.705 1.00 0.00 N ATOM 424 CA PHE A 535 9.624 -2.757 -3.399 1.00 0.00 C ATOM 425 C PHE A 535 9.930 -1.342 -2.900 1.00 0.00 C ATOM 426 O PHE A 535 10.610 -1.168 -1.890 1.00 0.00 O ATOM 427 CB PHE A 535 10.911 -3.577 -3.465 1.00 0.00 C ATOM 428 CG PHE A 535 10.716 -4.956 -4.028 1.00 0.00 C ATOM 429 CD1 PHE A 535 9.736 -5.795 -3.521 1.00 0.00 C ATOM 430 CD2 PHE A 535 11.514 -5.415 -5.064 1.00 0.00 C ATOM 431 CE1 PHE A 535 9.555 -7.063 -4.037 1.00 0.00 C ATOM 432 CE2 PHE A 535 11.338 -6.683 -5.583 1.00 0.00 C ATOM 433 CZ PHE A 535 10.357 -7.508 -5.069 1.00 0.00 C ATOM 0 H PHE A 535 9.437 -2.139 -5.394 1.00 0.00 H new ATOM 0 HA PHE A 535 8.936 -3.223 -2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 535 11.641 -3.044 -4.075 1.00 0.00 H new ATOM 0 HB3 PHE A 535 11.332 -3.659 -2.463 1.00 0.00 H new ATOM 0 HD1 PHE A 535 9.107 -5.453 -2.713 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.282 -4.774 -5.470 1.00 0.00 H new ATOM 0 HE1 PHE A 535 8.787 -7.706 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 535 11.967 -7.029 -6.390 1.00 0.00 H new ATOM 0 HZ PHE A 535 10.217 -8.500 -5.474 1.00 0.00 H new ATOM 443 N GLY A 536 9.425 -0.335 -3.614 1.00 0.00 N ATOM 444 CA GLY A 536 9.656 1.049 -3.228 1.00 0.00 C ATOM 445 C GLY A 536 9.173 1.338 -1.824 1.00 0.00 C ATOM 446 O GLY A 536 9.809 0.934 -0.858 1.00 0.00 O ATOM 0 H GLY A 536 8.859 -0.454 -4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.721 1.271 -3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.147 1.710 -3.929 1.00 0.00 H new ATOM 450 N PRO A 537 8.011 1.987 -1.672 1.00 0.00 N ATOM 451 CA PRO A 537 7.428 2.273 -0.361 1.00 0.00 C ATOM 452 C PRO A 537 6.692 1.051 0.154 1.00 0.00 C ATOM 453 O PRO A 537 5.738 1.146 0.923 1.00 0.00 O ATOM 454 CB PRO A 537 6.442 3.379 -0.692 1.00 0.00 C ATOM 455 CG PRO A 537 5.926 2.948 -2.014 1.00 0.00 C ATOM 456 CD PRO A 537 7.127 2.440 -2.759 1.00 0.00 C ATOM 0 HA PRO A 537 8.156 2.543 0.405 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.648 3.453 0.051 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.925 4.355 -0.741 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.171 2.169 -1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.456 3.777 -2.543 1.00 0.00 H new ATOM 0 HD2 PRO A 537 6.869 1.627 -3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.592 3.222 -3.360 1.00 0.00 H new ATOM 464 N ALA A 538 7.157 -0.099 -0.302 1.00 0.00 N ATOM 465 CA ALA A 538 6.593 -1.371 0.051 1.00 0.00 C ATOM 466 C ALA A 538 7.691 -2.243 0.620 1.00 0.00 C ATOM 467 O ALA A 538 7.438 -3.176 1.382 1.00 0.00 O ATOM 468 CB ALA A 538 5.982 -2.020 -1.182 1.00 0.00 C ATOM 0 H ALA A 538 7.951 -0.166 -0.939 1.00 0.00 H new ATOM 0 HA ALA A 538 5.808 -1.243 0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.555 -2.985 -0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.199 -1.376 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.754 -2.164 -1.938 1.00 0.00 H new ATOM 474 N ALA A 539 8.925 -1.922 0.233 1.00 0.00 N ATOM 475 CA ALA A 539 10.074 -2.671 0.700 1.00 0.00 C ATOM 476 C ALA A 539 11.365 -1.848 0.702 1.00 0.00 C ATOM 477 O ALA A 539 12.454 -2.408 0.821 1.00 0.00 O ATOM 478 CB ALA A 539 10.251 -3.930 -0.125 1.00 0.00 C ATOM 0 H ALA A 539 9.146 -1.152 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 539 9.874 -2.939 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.118 -4.483 0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.360 -4.552 -0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.402 -3.662 -1.171 1.00 0.00 H new ATOM 484 N GLU A 540 11.254 -0.524 0.604 1.00 0.00 N ATOM 485 CA GLU A 540 12.440 0.333 0.642 1.00 0.00 C ATOM 486 C GLU A 540 12.933 0.409 2.077 1.00 0.00 C ATOM 487 O GLU A 540 12.969 1.475 2.689 1.00 0.00 O ATOM 488 CB GLU A 540 12.123 1.736 0.139 1.00 0.00 C ATOM 489 CG GLU A 540 11.029 2.434 0.931 1.00 0.00 C ATOM 490 CD GLU A 540 10.426 3.607 0.184 1.00 0.00 C ATOM 491 OE1 GLU A 540 10.544 3.645 -1.059 1.00 0.00 O ATOM 492 OE2 GLU A 540 9.834 4.489 0.842 1.00 0.00 O ATOM 0 H GLU A 540 10.370 -0.026 0.499 1.00 0.00 H new ATOM 0 HA GLU A 540 13.205 -0.092 -0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 540 13.029 2.340 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.822 1.679 -0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.243 1.717 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 540 11.438 2.783 1.879 1.00 0.00 H new ATOM 499 N GLY A 541 13.249 -0.750 2.622 1.00 0.00 N ATOM 500 CA GLY A 541 13.664 -0.835 4.003 1.00 0.00 C ATOM 501 C GLY A 541 12.467 -1.144 4.882 1.00 0.00 C ATOM 502 O GLY A 541 12.598 -1.357 6.088 1.00 0.00 O ATOM 0 H GLY A 541 13.225 -1.642 2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.421 -1.611 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 541 14.121 0.104 4.313 1.00 0.00 H new ATOM 506 N ILE A 542 11.289 -1.164 4.250 1.00 0.00 N ATOM 507 CA ILE A 542 10.036 -1.444 4.926 1.00 0.00 C ATOM 508 C ILE A 542 9.947 -2.916 5.331 1.00 0.00 C ATOM 509 O ILE A 542 9.503 -3.236 6.432 1.00 0.00 O ATOM 510 CB ILE A 542 8.837 -1.062 4.019 1.00 0.00 C ATOM 511 CG1 ILE A 542 8.278 0.287 4.453 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.744 -2.120 4.052 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.204 0.806 3.531 1.00 0.00 C ATOM 0 H ILE A 542 11.187 -0.985 3.251 1.00 0.00 H new ATOM 0 HA ILE A 542 9.999 -0.840 5.833 1.00 0.00 H new ATOM 0 HB ILE A 542 9.197 -0.997 2.992 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.872 0.198 5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 542 9.090 1.012 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.922 -1.815 3.404 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.147 -3.071 3.703 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.378 -2.234 5.072 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.847 1.770 3.894 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.612 0.925 2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.375 0.099 3.504 1.00 0.00 H new ATOM 525 N TYR A 543 10.367 -3.804 4.428 1.00 0.00 N ATOM 526 CA TYR A 543 10.331 -5.246 4.684 1.00 0.00 C ATOM 527 C TYR A 543 10.865 -5.581 6.074 1.00 0.00 C ATOM 528 O TYR A 543 10.469 -6.580 6.675 1.00 0.00 O ATOM 529 CB TYR A 543 11.128 -6.003 3.627 1.00 0.00 C ATOM 530 CG TYR A 543 12.568 -5.572 3.542 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.915 -4.411 2.874 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.575 -6.323 4.127 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.233 -4.004 2.789 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.896 -5.927 4.049 1.00 0.00 C ATOM 535 CZ TYR A 543 15.220 -4.766 3.378 1.00 0.00 C ATOM 536 OH TYR A 543 16.534 -4.366 3.297 1.00 0.00 O ATOM 0 H TYR A 543 10.736 -3.550 3.512 1.00 0.00 H new ATOM 0 HA TYR A 543 9.288 -5.558 4.634 1.00 0.00 H new ATOM 0 HB2 TYR A 543 11.088 -7.070 3.847 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.656 -5.860 2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.143 -3.813 2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.323 -7.232 4.652 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.488 -3.095 2.265 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.670 -6.522 4.510 1.00 0.00 H new ATOM 0 HH TYR A 543 17.102 -5.013 3.765 1.00 0.00 H new ATOM 546 N ALA A 544 11.754 -4.734 6.587 1.00 0.00 N ATOM 547 CA ALA A 544 12.330 -4.934 7.915 1.00 0.00 C ATOM 548 C ALA A 544 11.239 -5.110 8.967 1.00 0.00 C ATOM 549 O ALA A 544 11.489 -5.622 10.060 1.00 0.00 O ATOM 550 CB ALA A 544 13.217 -3.759 8.278 1.00 0.00 C ATOM 0 H ALA A 544 12.092 -3.902 6.103 1.00 0.00 H new ATOM 0 HA ALA A 544 12.929 -5.844 7.892 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.642 -3.917 9.269 1.00 0.00 H new ATOM 0 HB2 ALA A 544 14.022 -3.671 7.548 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.626 -2.843 8.278 1.00 0.00 H new ATOM 556 N GLU A 545 10.026 -4.692 8.622 1.00 0.00 N ATOM 557 CA GLU A 545 8.882 -4.803 9.511 1.00 0.00 C ATOM 558 C GLU A 545 8.732 -6.242 9.972 1.00 0.00 C ATOM 559 O GLU A 545 8.547 -6.521 11.156 1.00 0.00 O ATOM 560 CB GLU A 545 7.614 -4.361 8.773 1.00 0.00 C ATOM 561 CG GLU A 545 7.515 -4.897 7.350 1.00 0.00 C ATOM 562 CD GLU A 545 6.789 -6.225 7.267 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.583 -6.260 7.573 1.00 0.00 O ATOM 564 OE2 GLU A 545 7.429 -7.229 6.890 1.00 0.00 O ATOM 0 H GLU A 545 9.811 -4.268 7.719 1.00 0.00 H new ATOM 0 HA GLU A 545 9.035 -4.162 10.379 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.742 -4.691 9.338 1.00 0.00 H new ATOM 0 HB3 GLU A 545 7.582 -3.272 8.745 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.998 -4.167 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.518 -5.011 6.940 1.00 0.00 H new ATOM 571 N GLY A 546 8.847 -7.147 9.014 1.00 0.00 N ATOM 572 CA GLY A 546 8.759 -8.560 9.300 1.00 0.00 C ATOM 573 C GLY A 546 7.538 -8.952 10.117 1.00 0.00 C ATOM 574 O GLY A 546 7.671 -9.603 11.153 1.00 0.00 O ATOM 0 H GLY A 546 9.002 -6.923 8.031 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.746 -9.110 8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.656 -8.868 9.837 1.00 0.00 H new ATOM 578 N LEU A 547 6.346 -8.571 9.659 1.00 0.00 N ATOM 579 CA LEU A 547 5.120 -8.915 10.376 1.00 0.00 C ATOM 580 C LEU A 547 3.867 -8.582 9.563 1.00 0.00 C ATOM 581 O LEU A 547 2.937 -9.385 9.496 1.00 0.00 O ATOM 582 CB LEU A 547 5.079 -8.221 11.743 1.00 0.00 C ATOM 583 CG LEU A 547 4.644 -6.756 11.734 1.00 0.00 C ATOM 584 CD1 LEU A 547 4.257 -6.310 13.135 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.755 -5.879 11.184 1.00 0.00 C ATOM 0 H LEU A 547 6.204 -8.031 8.806 1.00 0.00 H new ATOM 0 HA LEU A 547 5.128 -9.994 10.532 1.00 0.00 H new ATOM 0 HB2 LEU A 547 4.402 -8.777 12.391 1.00 0.00 H new ATOM 0 HB3 LEU A 547 6.071 -8.283 12.190 1.00 0.00 H new ATOM 0 HG LEU A 547 3.772 -6.656 11.087 1.00 0.00 H new ATOM 0 HD11 LEU A 547 3.950 -5.265 13.112 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.432 -6.923 13.497 1.00 0.00 H new ATOM 0 HD13 LEU A 547 5.112 -6.422 13.802 1.00 0.00 H new ATOM 0 HD21 LEU A 547 5.431 -4.838 11.184 1.00 0.00 H new ATOM 0 HD22 LEU A 547 6.643 -5.982 11.808 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.990 -6.186 10.165 1.00 0.00 H new ATOM 597 N MET A 548 3.841 -7.401 8.949 1.00 0.00 N ATOM 598 CA MET A 548 2.686 -6.987 8.149 1.00 0.00 C ATOM 599 C MET A 548 2.889 -5.605 7.524 1.00 0.00 C ATOM 600 O MET A 548 2.348 -5.316 6.458 1.00 0.00 O ATOM 601 CB MET A 548 1.419 -6.981 9.009 1.00 0.00 C ATOM 602 CG MET A 548 1.515 -6.075 10.227 1.00 0.00 C ATOM 603 SD MET A 548 -0.023 -5.195 10.562 1.00 0.00 S ATOM 604 CE MET A 548 -1.158 -6.565 10.768 1.00 0.00 C ATOM 0 H MET A 548 4.598 -6.718 8.988 1.00 0.00 H new ATOM 0 HA MET A 548 2.577 -7.709 7.340 1.00 0.00 H new ATOM 0 HB2 MET A 548 0.575 -6.664 8.396 1.00 0.00 H new ATOM 0 HB3 MET A 548 1.209 -7.998 9.339 1.00 0.00 H new ATOM 0 HG2 MET A 548 1.785 -6.672 11.098 1.00 0.00 H new ATOM 0 HG3 MET A 548 2.317 -5.352 10.075 1.00 0.00 H new ATOM 0 HE1 MET A 548 -2.108 -6.195 11.154 1.00 0.00 H new ATOM 0 HE2 MET A 548 -1.321 -7.050 9.806 1.00 0.00 H new ATOM 0 HE3 MET A 548 -0.737 -7.284 11.470 1.00 0.00 H new ATOM 614 N HIS A 549 3.658 -4.752 8.197 1.00 0.00 N ATOM 615 CA HIS A 549 3.919 -3.395 7.714 1.00 0.00 C ATOM 616 C HIS A 549 4.409 -3.370 6.260 1.00 0.00 C ATOM 617 O HIS A 549 4.431 -2.311 5.633 1.00 0.00 O ATOM 618 CB HIS A 549 4.935 -2.700 8.621 1.00 0.00 C ATOM 619 CG HIS A 549 4.325 -1.636 9.474 1.00 0.00 C ATOM 620 ND1 HIS A 549 2.985 -1.616 9.796 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.870 -0.549 10.069 1.00 0.00 C ATOM 622 CE1 HIS A 549 2.732 -0.563 10.548 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.858 0.102 10.730 1.00 0.00 N ATOM 0 H HIS A 549 4.113 -4.976 9.082 1.00 0.00 H new ATOM 0 HA HIS A 549 2.971 -2.858 7.743 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.410 -3.443 9.261 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.720 -2.260 8.007 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.907 -0.250 10.031 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.766 -0.290 10.948 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.959 0.959 11.273 1.00 0.00 H new ATOM 632 N ASN A 550 4.798 -4.525 5.721 1.00 0.00 N ATOM 633 CA ASN A 550 5.278 -4.599 4.340 1.00 0.00 C ATOM 634 C ASN A 550 4.144 -4.378 3.330 1.00 0.00 C ATOM 635 O ASN A 550 4.352 -4.493 2.122 1.00 0.00 O ATOM 636 CB ASN A 550 5.944 -5.951 4.085 1.00 0.00 C ATOM 637 CG ASN A 550 6.523 -6.058 2.687 1.00 0.00 C ATOM 638 OD1 ASN A 550 7.551 -5.455 2.380 1.00 0.00 O ATOM 639 ND2 ASN A 550 5.862 -6.829 1.831 1.00 0.00 N ATOM 0 H ASN A 550 4.791 -5.417 6.215 1.00 0.00 H new ATOM 0 HA ASN A 550 6.008 -3.801 4.203 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.737 -6.105 4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 550 5.214 -6.746 4.234 1.00 0.00 H new ATOM 0 HD21 ASN A 550 6.203 -6.940 0.876 1.00 0.00 H new ATOM 0 HD22 ASN A 550 5.014 -7.311 2.129 1.00 0.00 H new ATOM 646 N GLN A 551 2.950 -4.067 3.830 1.00 0.00 N ATOM 647 CA GLN A 551 1.784 -3.834 2.982 1.00 0.00 C ATOM 648 C GLN A 551 2.083 -2.830 1.867 1.00 0.00 C ATOM 649 O GLN A 551 3.211 -2.355 1.726 1.00 0.00 O ATOM 650 CB GLN A 551 0.636 -3.313 3.841 1.00 0.00 C ATOM 651 CG GLN A 551 1.044 -2.144 4.725 1.00 0.00 C ATOM 652 CD GLN A 551 0.950 -2.459 6.205 1.00 0.00 C ATOM 653 OE1 GLN A 551 0.623 -3.580 6.596 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.240 -1.468 7.039 1.00 0.00 N ATOM 0 H GLN A 551 2.764 -3.970 4.828 1.00 0.00 H new ATOM 0 HA GLN A 551 1.512 -4.780 2.514 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.185 -3.004 3.194 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.261 -4.122 4.467 1.00 0.00 H new ATOM 0 HG2 GLN A 551 2.067 -1.854 4.485 1.00 0.00 H new ATOM 0 HG3 GLN A 551 0.409 -1.287 4.501 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.507 -0.554 6.672 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.196 -1.620 8.047 1.00 0.00 H new ATOM 663 N ASP A 552 1.056 -2.509 1.082 1.00 0.00 N ATOM 664 CA ASP A 552 1.188 -1.561 -0.020 1.00 0.00 C ATOM 665 C ASP A 552 0.065 -0.528 0.013 1.00 0.00 C ATOM 666 O ASP A 552 0.318 0.670 0.151 1.00 0.00 O ATOM 667 CB ASP A 552 1.179 -2.299 -1.360 1.00 0.00 C ATOM 668 CG ASP A 552 2.489 -3.010 -1.638 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.065 -3.586 -0.692 1.00 0.00 O ATOM 670 OD2 ASP A 552 2.938 -2.992 -2.804 1.00 0.00 O ATOM 0 H ASP A 552 0.118 -2.895 1.191 1.00 0.00 H new ATOM 0 HA ASP A 552 2.139 -1.041 0.094 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.366 -3.025 -1.366 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.977 -1.588 -2.162 1.00 0.00 H new ATOM 675 N GLY A 553 -1.175 -0.994 -0.112 1.00 0.00 N ATOM 676 CA GLY A 553 -2.307 -0.086 -0.091 1.00 0.00 C ATOM 677 C GLY A 553 -3.064 -0.059 -1.406 1.00 0.00 C ATOM 678 O GLY A 553 -3.414 1.012 -1.898 1.00 0.00 O ATOM 0 H GLY A 553 -1.415 -1.979 -0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.987 -0.379 0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.956 0.919 0.142 1.00 0.00 H new