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= -0.533 X(o=-0.53,f=-0.19) USER MOD Single : A 516 HIS : no HD1:sc= -0.178 K(o=-0.18,f=-1) USER MOD Single : A 517 TYR OH : rot 115:sc= -1.04! 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 :FLIP no HE2:sc= -4.36! C(o=-5.1!,f=-4.4!) USER MOD Single : A 550 ASN : amide:sc= -1.57 K(o=-1.6,f=-6.9!) USER MOD Single : A 551 GLN : amide:sc= -5.54! C(o=-5.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.622 -4.216 3.871 1.00 0.00 N ATOM 105 CA ASN A 514 -3.117 -3.967 5.217 1.00 0.00 C ATOM 106 C ASN A 514 -2.963 -2.480 5.481 1.00 0.00 C ATOM 107 O ASN A 514 -3.674 -1.902 6.302 1.00 0.00 O ATOM 108 CB ASN A 514 -1.758 -4.631 5.384 1.00 0.00 C ATOM 109 CG ASN A 514 -1.850 -5.999 6.032 1.00 0.00 C ATOM 110 OD1 ASN A 514 -1.667 -6.139 7.242 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.134 -7.017 5.228 1.00 0.00 N ATOM 0 HA ASN A 514 -3.836 -4.380 5.925 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.283 -4.727 4.408 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.117 -3.990 5.989 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -2.208 -7.961 5.607 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -2.278 -6.855 4.231 1.00 0.00 H new ATOM 118 N LEU A 515 -2.009 -1.881 4.772 1.00 0.00 N ATOM 119 CA LEU A 515 -1.706 -0.462 4.886 1.00 0.00 C ATOM 120 C LEU A 515 -1.835 0.027 6.324 1.00 0.00 C ATOM 121 O LEU A 515 -2.460 1.051 6.597 1.00 0.00 O ATOM 122 CB LEU A 515 -2.624 0.314 3.958 1.00 0.00 C ATOM 123 CG LEU A 515 -4.091 0.350 4.381 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.465 1.721 4.928 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.992 -0.023 3.213 1.00 0.00 C ATOM 0 H LEU A 515 -1.422 -2.373 4.098 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.669 -0.297 4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -2.258 1.338 3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.560 -0.121 2.961 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.233 -0.382 5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.514 1.721 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.845 1.948 5.795 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.304 2.476 4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -6.034 0.008 3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.842 0.684 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.747 -1.029 2.871 1.00 0.00 H new ATOM 137 N HIS A 516 -1.243 -0.727 7.241 1.00 0.00 N ATOM 138 CA HIS A 516 -1.289 -0.393 8.656 1.00 0.00 C ATOM 139 C HIS A 516 -0.221 0.628 9.045 1.00 0.00 C ATOM 140 O HIS A 516 -0.213 1.114 10.176 1.00 0.00 O ATOM 141 CB HIS A 516 -1.116 -1.657 9.494 1.00 0.00 C ATOM 142 CG HIS A 516 -1.632 -1.526 10.894 1.00 0.00 C ATOM 143 ND1 HIS A 516 -2.327 -0.421 11.339 1.00 0.00 N ATOM 144 CD2 HIS A 516 -1.551 -2.368 11.950 1.00 0.00 C ATOM 145 CE1 HIS A 516 -2.651 -0.589 12.608 1.00 0.00 C ATOM 146 NE2 HIS A 516 -2.192 -1.762 13.003 1.00 0.00 N ATOM 0 H HIS A 516 -0.723 -1.578 7.027 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.263 0.056 8.851 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.631 -2.482 9.002 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -0.058 -1.917 9.529 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -1.072 -3.336 11.963 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -3.198 0.114 13.219 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -2.296 -2.155 13.939 1.00 0.00 H new ATOM 155 N TYR A 517 0.684 0.959 8.121 1.00 0.00 N ATOM 156 CA TYR A 517 1.731 1.928 8.428 1.00 0.00 C ATOM 157 C TYR A 517 1.393 3.302 7.855 1.00 0.00 C ATOM 158 O TYR A 517 1.877 4.323 8.342 1.00 0.00 O ATOM 159 CB TYR A 517 3.104 1.439 7.930 1.00 0.00 C ATOM 160 CG TYR A 517 3.302 1.483 6.428 1.00 0.00 C ATOM 161 CD1 TYR A 517 3.185 2.672 5.722 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.619 0.330 5.718 1.00 0.00 C ATOM 163 CE1 TYR A 517 3.373 2.715 4.356 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.810 0.363 4.351 1.00 0.00 C ATOM 165 CZ TYR A 517 3.684 1.557 3.674 1.00 0.00 C ATOM 166 OH TYR A 517 3.876 1.592 2.312 1.00 0.00 O ATOM 0 H TYR A 517 0.712 0.579 7.175 1.00 0.00 H new ATOM 0 HA TYR A 517 1.788 2.025 9.512 1.00 0.00 H new ATOM 0 HB2 TYR A 517 3.879 2.044 8.400 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.251 0.414 8.269 1.00 0.00 H new ATOM 0 HD1 TYR A 517 2.942 3.581 6.252 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.717 -0.607 6.245 1.00 0.00 H new ATOM 0 HE1 TYR A 517 3.277 3.650 3.824 1.00 0.00 H new ATOM 0 HE2 TYR A 517 4.057 -0.542 3.815 1.00 0.00 H new ATOM 0 HH TYR A 517 4.809 1.372 2.107 1.00 0.00 H new ATOM 176 N TRP A 518 0.548 3.324 6.827 1.00 0.00 N ATOM 177 CA TRP A 518 0.133 4.568 6.206 1.00 0.00 C ATOM 178 C TRP A 518 -1.186 5.026 6.794 1.00 0.00 C ATOM 179 O TRP A 518 -1.585 4.583 7.872 1.00 0.00 O ATOM 180 CB TRP A 518 0.024 4.408 4.690 1.00 0.00 C ATOM 181 CG TRP A 518 0.473 5.631 3.943 1.00 0.00 C ATOM 182 CD1 TRP A 518 -0.275 6.383 3.086 1.00 0.00 C ATOM 183 CD2 TRP A 518 1.766 6.249 3.993 1.00 0.00 C ATOM 184 NE1 TRP A 518 0.472 7.429 2.600 1.00 0.00 N ATOM 185 CE2 TRP A 518 1.728 7.367 3.140 1.00 0.00 C ATOM 186 CE3 TRP A 518 2.953 5.965 4.675 1.00 0.00 C ATOM 187 CZ2 TRP A 518 2.828 8.200 2.951 1.00 0.00 C ATOM 188 CZ3 TRP A 518 4.045 6.792 4.487 1.00 0.00 C ATOM 189 CH2 TRP A 518 3.975 7.898 3.631 1.00 0.00 C ATOM 0 H TRP A 518 0.139 2.488 6.409 1.00 0.00 H new ATOM 0 HA TRP A 518 0.888 5.328 6.408 1.00 0.00 H new ATOM 0 HB2 TRP A 518 0.624 3.554 4.375 1.00 0.00 H new ATOM 0 HB3 TRP A 518 -1.010 4.185 4.426 1.00 0.00 H new ATOM 0 HD1 TRP A 518 -1.305 6.185 2.827 1.00 0.00 H new ATOM 0 HE1 TRP A 518 0.144 8.137 1.943 1.00 0.00 H new ATOM 0 HE3 TRP A 518 3.016 5.114 5.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 2.777 9.054 2.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 4.967 6.582 5.009 1.00 0.00 H new ATOM 0 HH2 TRP A 518 4.845 8.525 3.505 1.00 0.00 H new ATOM 200 N THR A 519 -1.844 5.928 6.099 1.00 0.00 N ATOM 201 CA THR A 519 -3.104 6.472 6.562 1.00 0.00 C ATOM 202 C THR A 519 -4.207 6.251 5.533 1.00 0.00 C ATOM 203 O THR A 519 -5.381 6.149 5.888 1.00 0.00 O ATOM 204 CB THR A 519 -2.926 7.961 6.862 1.00 0.00 C ATOM 205 OG1 THR A 519 -4.126 8.679 6.630 1.00 0.00 O ATOM 206 CG2 THR A 519 -1.831 8.604 6.037 1.00 0.00 C ATOM 0 H THR A 519 -1.526 6.303 5.205 1.00 0.00 H new ATOM 0 HA THR A 519 -3.404 5.955 7.473 1.00 0.00 H new ATOM 0 HB THR A 519 -2.647 8.010 7.915 1.00 0.00 H new ATOM 0 HG1 THR A 519 -3.984 9.628 6.831 1.00 0.00 H new ATOM 0 HG21 THR A 519 -1.753 9.660 6.295 1.00 0.00 H new ATOM 0 HG22 THR A 519 -0.882 8.109 6.243 1.00 0.00 H new ATOM 0 HG23 THR A 519 -2.068 8.506 4.978 1.00 0.00 H new ATOM 214 N THR A 520 -3.824 6.164 4.260 1.00 0.00 N ATOM 215 CA THR A 520 -4.799 5.942 3.189 1.00 0.00 C ATOM 216 C THR A 520 -4.144 5.938 1.807 1.00 0.00 C ATOM 217 O THR A 520 -4.379 5.036 1.003 1.00 0.00 O ATOM 218 CB THR A 520 -5.912 7.003 3.237 1.00 0.00 C ATOM 219 OG1 THR A 520 -7.108 6.495 2.673 1.00 0.00 O ATOM 220 CG2 THR A 520 -5.574 8.288 2.503 1.00 0.00 C ATOM 0 H THR A 520 -2.857 6.243 3.945 1.00 0.00 H new ATOM 0 HA THR A 520 -5.234 4.957 3.355 1.00 0.00 H new ATOM 0 HB THR A 520 -6.030 7.237 4.295 1.00 0.00 H new ATOM 0 HG1 THR A 520 -7.806 7.182 2.713 1.00 0.00 H new ATOM 0 HG21 THR A 520 -6.409 8.984 2.584 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.684 8.736 2.945 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.386 8.068 1.452 1.00 0.00 H new ATOM 228 N GLN A 521 -3.343 6.963 1.526 1.00 0.00 N ATOM 229 CA GLN A 521 -2.681 7.087 0.230 1.00 0.00 C ATOM 230 C GLN A 521 -2.031 5.779 -0.198 1.00 0.00 C ATOM 231 O GLN A 521 -1.638 4.963 0.635 1.00 0.00 O ATOM 232 CB GLN A 521 -1.630 8.196 0.267 1.00 0.00 C ATOM 233 CG GLN A 521 -1.697 9.132 -0.927 1.00 0.00 C ATOM 234 CD GLN A 521 -0.552 10.127 -0.954 1.00 0.00 C ATOM 235 OE1 GLN A 521 -0.593 11.155 -0.278 1.00 0.00 O ATOM 236 NE2 GLN A 521 0.477 9.824 -1.736 1.00 0.00 N ATOM 0 H GLN A 521 -3.137 7.720 2.178 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.448 7.341 -0.501 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.757 8.776 1.181 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.639 7.745 0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -1.685 8.545 -1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -2.643 9.673 -0.907 1.00 0.00 H new ATOM 0 HE21 GLN A 521 0.468 8.961 -2.279 1.00 0.00 H new ATOM 0 HE22 GLN A 521 1.277 10.455 -1.794 1.00 0.00 H new ATOM 245 N ASP A 522 -1.923 5.593 -1.509 1.00 0.00 N ATOM 246 CA ASP A 522 -1.321 4.392 -2.068 1.00 0.00 C ATOM 247 C ASP A 522 0.105 4.211 -1.559 1.00 0.00 C ATOM 248 O ASP A 522 1.066 4.627 -2.206 1.00 0.00 O ATOM 249 CB ASP A 522 -1.322 4.462 -3.597 1.00 0.00 C ATOM 250 CG ASP A 522 -2.722 4.413 -4.177 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.635 5.016 -3.575 1.00 0.00 O ATOM 252 OD2 ASP A 522 -2.906 3.771 -5.233 1.00 0.00 O ATOM 0 H ASP A 522 -2.247 6.263 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.914 3.535 -1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.831 5.382 -3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.737 3.633 -3.996 1.00 0.00 H new ATOM 257 N GLU A 523 0.232 3.584 -0.396 1.00 0.00 N ATOM 258 CA GLU A 523 1.538 3.339 0.206 1.00 0.00 C ATOM 259 C GLU A 523 2.174 2.093 -0.390 1.00 0.00 C ATOM 260 O GLU A 523 2.476 1.126 0.308 1.00 0.00 O ATOM 261 CB GLU A 523 1.411 3.206 1.722 1.00 0.00 C ATOM 262 CG GLU A 523 0.605 2.000 2.194 1.00 0.00 C ATOM 263 CD GLU A 523 -0.892 2.216 2.086 1.00 0.00 C ATOM 264 OE1 GLU A 523 -1.364 3.307 2.467 1.00 0.00 O ATOM 265 OE2 GLU A 523 -1.592 1.295 1.614 1.00 0.00 O ATOM 0 H GLU A 523 -0.555 3.235 0.151 1.00 0.00 H new ATOM 0 HA GLU A 523 2.184 4.190 -0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 523 2.411 3.148 2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 523 0.947 4.111 2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 523 0.885 1.128 1.604 1.00 0.00 H new ATOM 0 HG3 GLU A 523 0.862 1.780 3.230 1.00 0.00 H new ATOM 272 N GLY A 524 2.350 2.124 -1.699 1.00 0.00 N ATOM 273 CA GLY A 524 2.916 1.000 -2.408 1.00 0.00 C ATOM 274 C GLY A 524 1.851 0.272 -3.197 1.00 0.00 C ATOM 275 O GLY A 524 2.056 -0.855 -3.648 1.00 0.00 O ATOM 0 H GLY A 524 2.107 2.919 -2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.701 1.346 -3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.383 0.315 -1.700 1.00 0.00 H new ATOM 279 N ALA A 525 0.700 0.926 -3.348 1.00 0.00 N ATOM 280 CA ALA A 525 -0.429 0.355 -4.071 1.00 0.00 C ATOM 281 C ALA A 525 -0.146 0.219 -5.568 1.00 0.00 C ATOM 282 O ALA A 525 -0.883 0.752 -6.399 1.00 0.00 O ATOM 283 CB ALA A 525 -1.671 1.208 -3.847 1.00 0.00 C ATOM 0 H ALA A 525 0.527 1.859 -2.975 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.597 -0.649 -3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.512 0.776 -4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.904 1.239 -2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.487 2.220 -4.208 1.00 0.00 H new ATOM 289 N ALA A 526 0.917 -0.503 -5.908 1.00 0.00 N ATOM 290 CA ALA A 526 1.290 -0.718 -7.300 1.00 0.00 C ATOM 291 C ALA A 526 1.392 0.592 -8.059 1.00 0.00 C ATOM 292 O ALA A 526 0.432 1.045 -8.686 1.00 0.00 O ATOM 293 CB ALA A 526 0.300 -1.652 -7.977 1.00 0.00 C ATOM 0 H ALA A 526 1.538 -0.951 -5.234 1.00 0.00 H new ATOM 0 HA ALA A 526 2.276 -1.183 -7.312 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.593 -1.802 -9.016 1.00 0.00 H new ATOM 0 HB2 ALA A 526 0.293 -2.611 -7.460 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.697 -1.213 -7.941 1.00 0.00 H new ATOM 299 N ILE A 527 2.562 1.199 -7.983 1.00 0.00 N ATOM 300 CA ILE A 527 2.819 2.459 -8.636 1.00 0.00 C ATOM 301 C ILE A 527 4.275 2.863 -8.447 1.00 0.00 C ATOM 302 O ILE A 527 4.968 3.201 -9.408 1.00 0.00 O ATOM 303 CB ILE A 527 1.896 3.538 -8.068 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.192 4.907 -8.685 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.027 3.576 -6.561 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.057 5.896 -8.537 1.00 0.00 C ATOM 0 H ILE A 527 3.358 0.828 -7.465 1.00 0.00 H new ATOM 0 HA ILE A 527 2.623 2.350 -9.703 1.00 0.00 H new ATOM 0 HB ILE A 527 0.867 3.289 -8.326 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.086 5.321 -8.219 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.415 4.778 -9.744 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.369 4.345 -6.158 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.749 2.607 -6.147 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.058 3.803 -6.291 1.00 0.00 H new ATOM 0 HD11 ILE A 527 1.338 6.843 -8.997 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.166 5.504 -9.028 1.00 0.00 H new ATOM 0 HD13 ILE A 527 0.848 6.054 -7.479 1.00 0.00 H new ATOM 318 N GLY A 528 4.736 2.807 -7.201 1.00 0.00 N ATOM 319 CA GLY A 528 6.116 3.150 -6.890 1.00 0.00 C ATOM 320 C GLY A 528 6.495 4.590 -7.226 1.00 0.00 C ATOM 321 O GLY A 528 7.495 5.098 -6.719 1.00 0.00 O ATOM 0 H GLY A 528 4.176 2.529 -6.395 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.290 2.979 -5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.777 2.476 -7.434 1.00 0.00 H new ATOM 325 N ALA A 529 5.710 5.252 -8.080 1.00 0.00 N ATOM 326 CA ALA A 529 5.989 6.633 -8.471 1.00 0.00 C ATOM 327 C ALA A 529 7.462 6.825 -8.825 1.00 0.00 C ATOM 328 O ALA A 529 8.032 7.889 -8.589 1.00 0.00 O ATOM 329 CB ALA A 529 5.581 7.587 -7.359 1.00 0.00 C ATOM 0 H ALA A 529 4.877 4.853 -8.513 1.00 0.00 H new ATOM 0 HA ALA A 529 5.402 6.856 -9.362 1.00 0.00 H new ATOM 0 HB1 ALA A 529 5.794 8.612 -7.663 1.00 0.00 H new ATOM 0 HB2 ALA A 529 4.514 7.481 -7.162 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.142 7.353 -6.454 1.00 0.00 H new ATOM 335 N ALA A 530 8.071 5.780 -9.387 1.00 0.00 N ATOM 336 CA ALA A 530 9.479 5.810 -9.771 1.00 0.00 C ATOM 337 C ALA A 530 9.968 4.393 -10.026 1.00 0.00 C ATOM 338 O ALA A 530 10.975 3.968 -9.461 1.00 0.00 O ATOM 339 CB ALA A 530 10.325 6.468 -8.683 1.00 0.00 C ATOM 0 H ALA A 530 7.604 4.895 -9.587 1.00 0.00 H new ATOM 0 HA ALA A 530 9.579 6.399 -10.683 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.370 6.479 -8.992 1.00 0.00 H new ATOM 0 HB2 ALA A 530 9.983 7.491 -8.525 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.227 5.905 -7.755 1.00 0.00 H new ATOM 345 N TRP A 531 9.227 3.661 -10.861 1.00 0.00 N ATOM 346 CA TRP A 531 9.547 2.269 -11.189 1.00 0.00 C ATOM 347 C TRP A 531 10.271 1.609 -10.046 1.00 0.00 C ATOM 348 O TRP A 531 11.285 0.934 -10.223 1.00 0.00 O ATOM 349 CB TRP A 531 10.379 2.168 -12.459 1.00 0.00 C ATOM 350 CG TRP A 531 11.336 3.304 -12.653 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.276 3.736 -11.769 1.00 0.00 C ATOM 352 CD2 TRP A 531 11.448 4.148 -13.806 1.00 0.00 C ATOM 353 NE1 TRP A 531 12.967 4.801 -12.295 1.00 0.00 N ATOM 354 CE2 TRP A 531 12.477 5.072 -13.547 1.00 0.00 C ATOM 355 CE3 TRP A 531 10.778 4.212 -15.031 1.00 0.00 C ATOM 356 CZ2 TRP A 531 12.853 6.048 -14.467 1.00 0.00 C ATOM 357 CZ3 TRP A 531 11.151 5.180 -15.944 1.00 0.00 C ATOM 358 CH2 TRP A 531 12.180 6.086 -15.658 1.00 0.00 C ATOM 0 H TRP A 531 8.391 4.014 -11.327 1.00 0.00 H new ATOM 0 HA TRP A 531 8.604 1.750 -11.362 1.00 0.00 H new ATOM 0 HB2 TRP A 531 10.940 1.233 -12.440 1.00 0.00 H new ATOM 0 HB3 TRP A 531 9.709 2.121 -13.317 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.453 3.304 -10.795 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.721 5.307 -11.830 1.00 0.00 H new ATOM 0 HE3 TRP A 531 9.983 3.518 -15.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 13.646 6.748 -14.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 10.640 5.239 -16.894 1.00 0.00 H new ATOM 0 HH2 TRP A 531 12.448 6.830 -16.393 1.00 0.00 H new ATOM 369 N ILE A 532 9.744 1.841 -8.868 1.00 0.00 N ATOM 370 CA ILE A 532 10.319 1.315 -7.674 1.00 0.00 C ATOM 371 C ILE A 532 9.240 0.768 -6.744 1.00 0.00 C ATOM 372 O ILE A 532 9.461 0.646 -5.547 1.00 0.00 O ATOM 373 CB ILE A 532 11.091 2.437 -6.982 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.884 1.904 -5.786 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.116 3.528 -6.568 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.958 2.852 -5.297 1.00 0.00 C ATOM 0 H ILE A 532 8.904 2.401 -8.720 1.00 0.00 H new ATOM 0 HA ILE A 532 10.988 0.491 -7.923 1.00 0.00 H new ATOM 0 HB ILE A 532 11.818 2.859 -7.676 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.195 1.697 -4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.346 0.956 -6.061 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.659 4.333 -6.073 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.612 3.920 -7.451 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.377 3.114 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.477 2.407 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.670 3.040 -6.100 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.501 3.792 -4.990 1.00 0.00 H new ATOM 388 N PRO A 533 8.050 0.412 -7.273 1.00 0.00 N ATOM 389 CA PRO A 533 6.984 -0.131 -6.441 1.00 0.00 C ATOM 390 C PRO A 533 7.377 -1.487 -5.880 1.00 0.00 C ATOM 391 O PRO A 533 6.793 -1.979 -4.914 1.00 0.00 O ATOM 392 CB PRO A 533 5.797 -0.266 -7.396 1.00 0.00 C ATOM 393 CG PRO A 533 6.403 -0.336 -8.752 1.00 0.00 C ATOM 394 CD PRO A 533 7.656 0.482 -8.694 1.00 0.00 C ATOM 0 HA PRO A 533 6.761 0.502 -5.582 1.00 0.00 H new ATOM 0 HB2 PRO A 533 5.214 -1.160 -7.177 1.00 0.00 H new ATOM 0 HB3 PRO A 533 5.121 0.585 -7.309 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.624 -1.367 -9.026 1.00 0.00 H new ATOM 0 HG3 PRO A 533 5.718 0.054 -9.505 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.430 0.076 -9.345 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.479 1.510 -9.011 1.00 0.00 H new ATOM 402 N TYR A 534 8.390 -2.074 -6.504 1.00 0.00 N ATOM 403 CA TYR A 534 8.913 -3.365 -6.107 1.00 0.00 C ATOM 404 C TYR A 534 9.417 -3.314 -4.669 1.00 0.00 C ATOM 405 O TYR A 534 9.007 -4.114 -3.827 1.00 0.00 O ATOM 406 CB TYR A 534 10.044 -3.764 -7.061 1.00 0.00 C ATOM 407 CG TYR A 534 9.614 -3.850 -8.515 1.00 0.00 C ATOM 408 CD1 TYR A 534 9.569 -2.718 -9.336 1.00 0.00 C ATOM 409 CD2 TYR A 534 9.252 -5.072 -9.069 1.00 0.00 C ATOM 410 CE1 TYR A 534 9.176 -2.815 -10.658 1.00 0.00 C ATOM 411 CE2 TYR A 534 8.860 -5.171 -10.391 1.00 0.00 C ATOM 412 CZ TYR A 534 8.823 -4.041 -11.179 1.00 0.00 C ATOM 413 OH TYR A 534 8.432 -4.138 -12.495 1.00 0.00 O ATOM 0 H TYR A 534 8.871 -1.662 -7.303 1.00 0.00 H new ATOM 0 HA TYR A 534 8.119 -4.110 -6.159 1.00 0.00 H new ATOM 0 HB2 TYR A 534 10.854 -3.040 -6.973 1.00 0.00 H new ATOM 0 HB3 TYR A 534 10.445 -4.730 -6.752 1.00 0.00 H new ATOM 0 HD1 TYR A 534 9.845 -1.755 -8.932 1.00 0.00 H new ATOM 0 HD2 TYR A 534 9.277 -5.961 -8.456 1.00 0.00 H new ATOM 0 HE1 TYR A 534 9.146 -1.933 -11.280 1.00 0.00 H new ATOM 0 HE2 TYR A 534 8.584 -6.130 -10.804 1.00 0.00 H new ATOM 0 HH TYR A 534 8.218 -5.071 -12.705 1.00 0.00 H new ATOM 423 N PHE A 535 10.306 -2.364 -4.394 1.00 0.00 N ATOM 424 CA PHE A 535 10.863 -2.198 -3.055 1.00 0.00 C ATOM 425 C PHE A 535 10.789 -0.741 -2.593 1.00 0.00 C ATOM 426 O PHE A 535 11.371 -0.377 -1.571 1.00 0.00 O ATOM 427 CB PHE A 535 12.311 -2.685 -3.019 1.00 0.00 C ATOM 428 CG PHE A 535 13.114 -2.284 -4.225 1.00 0.00 C ATOM 429 CD1 PHE A 535 13.532 -0.974 -4.392 1.00 0.00 C ATOM 430 CD2 PHE A 535 13.451 -3.220 -5.190 1.00 0.00 C ATOM 431 CE1 PHE A 535 14.272 -0.603 -5.499 1.00 0.00 C ATOM 432 CE2 PHE A 535 14.189 -2.855 -6.299 1.00 0.00 C ATOM 433 CZ PHE A 535 14.600 -1.546 -6.455 1.00 0.00 C ATOM 0 H PHE A 535 10.657 -1.697 -5.081 1.00 0.00 H new ATOM 0 HA PHE A 535 10.264 -2.799 -2.371 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.795 -2.293 -2.125 1.00 0.00 H new ATOM 0 HB3 PHE A 535 12.317 -3.772 -2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 535 13.277 -0.234 -3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 535 13.133 -4.246 -5.074 1.00 0.00 H new ATOM 0 HE1 PHE A 535 14.593 0.421 -5.617 1.00 0.00 H new ATOM 0 HE2 PHE A 535 14.445 -3.594 -7.044 1.00 0.00 H new ATOM 0 HZ PHE A 535 15.177 -1.260 -7.322 1.00 0.00 H new ATOM 443 N GLY A 536 10.071 0.087 -3.349 1.00 0.00 N ATOM 444 CA GLY A 536 9.936 1.491 -2.998 1.00 0.00 C ATOM 445 C GLY A 536 9.294 1.678 -1.642 1.00 0.00 C ATOM 446 O GLY A 536 9.914 1.402 -0.623 1.00 0.00 O ATOM 0 H GLY A 536 9.580 -0.190 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.919 1.961 -3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.338 1.998 -3.755 1.00 0.00 H new ATOM 450 N PRO A 537 8.021 2.096 -1.593 1.00 0.00 N ATOM 451 CA PRO A 537 7.289 2.268 -0.338 1.00 0.00 C ATOM 452 C PRO A 537 6.738 0.935 0.135 1.00 0.00 C ATOM 453 O PRO A 537 5.728 0.866 0.835 1.00 0.00 O ATOM 454 CB PRO A 537 6.154 3.181 -0.760 1.00 0.00 C ATOM 455 CG PRO A 537 5.831 2.669 -2.114 1.00 0.00 C ATOM 456 CD PRO A 537 7.160 2.378 -2.754 1.00 0.00 C ATOM 0 HA PRO A 537 7.895 2.658 0.480 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.302 3.111 -0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.459 4.227 -0.782 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.216 1.771 -2.059 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.270 3.405 -2.690 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.105 1.528 -3.434 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.525 3.226 -3.333 1.00 0.00 H new ATOM 464 N ALA A 538 7.423 -0.118 -0.273 1.00 0.00 N ATOM 465 CA ALA A 538 7.060 -1.467 0.058 1.00 0.00 C ATOM 466 C ALA A 538 8.242 -2.137 0.722 1.00 0.00 C ATOM 467 O ALA A 538 8.093 -3.104 1.469 1.00 0.00 O ATOM 468 CB ALA A 538 6.664 -2.218 -1.205 1.00 0.00 C ATOM 0 H ALA A 538 8.259 -0.049 -0.853 1.00 0.00 H new ATOM 0 HA ALA A 538 6.210 -1.470 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 538 6.389 -3.241 -0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.814 -1.721 -1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.504 -2.231 -1.899 1.00 0.00 H new ATOM 474 N ALA A 539 9.429 -1.604 0.436 1.00 0.00 N ATOM 475 CA ALA A 539 10.646 -2.146 1.004 1.00 0.00 C ATOM 476 C ALA A 539 11.771 -1.114 1.111 1.00 0.00 C ATOM 477 O ALA A 539 12.923 -1.480 1.336 1.00 0.00 O ATOM 478 CB ALA A 539 11.106 -3.348 0.203 1.00 0.00 C ATOM 0 H ALA A 539 9.566 -0.804 -0.182 1.00 0.00 H new ATOM 0 HA ALA A 539 10.409 -2.452 2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 539 12.022 -3.747 0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 539 10.332 -4.115 0.220 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.296 -3.048 -0.827 1.00 0.00 H new ATOM 484 N GLU A 540 11.445 0.173 0.989 1.00 0.00 N ATOM 485 CA GLU A 540 12.463 1.217 1.124 1.00 0.00 C ATOM 486 C GLU A 540 12.814 1.354 2.595 1.00 0.00 C ATOM 487 O GLU A 540 12.564 2.384 3.221 1.00 0.00 O ATOM 488 CB GLU A 540 11.956 2.554 0.597 1.00 0.00 C ATOM 489 CG GLU A 540 10.697 3.041 1.299 1.00 0.00 C ATOM 490 CD GLU A 540 10.929 4.283 2.139 1.00 0.00 C ATOM 491 OE1 GLU A 540 12.104 4.659 2.336 1.00 0.00 O ATOM 492 OE2 GLU A 540 9.934 4.882 2.598 1.00 0.00 O ATOM 0 H GLU A 540 10.502 0.514 0.800 1.00 0.00 H new ATOM 0 HA GLU A 540 13.340 0.937 0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 540 12.740 3.302 0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.756 2.463 -0.471 1.00 0.00 H new ATOM 0 HG2 GLU A 540 9.930 3.251 0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.312 2.245 1.936 1.00 0.00 H new ATOM 499 N GLY A 541 13.330 0.276 3.153 1.00 0.00 N ATOM 500 CA GLY A 541 13.638 0.246 4.565 1.00 0.00 C ATOM 501 C GLY A 541 12.420 -0.210 5.345 1.00 0.00 C ATOM 502 O GLY A 541 12.434 -0.274 6.575 1.00 0.00 O ATOM 0 H GLY A 541 13.543 -0.586 2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.474 -0.429 4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.947 1.236 4.901 1.00 0.00 H new ATOM 506 N ILE A 542 11.358 -0.519 4.597 1.00 0.00 N ATOM 507 CA ILE A 542 10.097 -0.968 5.154 1.00 0.00 C ATOM 508 C ILE A 542 10.165 -2.437 5.575 1.00 0.00 C ATOM 509 O ILE A 542 9.612 -2.819 6.606 1.00 0.00 O ATOM 510 CB ILE A 542 8.961 -0.754 4.125 1.00 0.00 C ATOM 511 CG1 ILE A 542 8.177 0.502 4.480 1.00 0.00 C ATOM 512 CG2 ILE A 542 8.035 -1.958 4.052 1.00 0.00 C ATOM 513 CD1 ILE A 542 7.107 0.839 3.473 1.00 0.00 C ATOM 0 H ILE A 542 11.358 -0.461 3.579 1.00 0.00 H new ATOM 0 HA ILE A 542 9.889 -0.377 6.046 1.00 0.00 H new ATOM 0 HB ILE A 542 9.413 -0.632 3.140 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.717 0.370 5.459 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.867 1.342 4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 542 7.251 -1.770 3.319 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.605 -2.838 3.755 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.584 -2.130 5.029 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.586 1.744 3.785 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.564 1.002 2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.396 0.015 3.408 1.00 0.00 H new ATOM 525 N TYR A 543 10.840 -3.256 4.768 1.00 0.00 N ATOM 526 CA TYR A 543 10.970 -4.687 5.055 1.00 0.00 C ATOM 527 C TYR A 543 11.341 -4.931 6.514 1.00 0.00 C ATOM 528 O TYR A 543 11.009 -5.973 7.081 1.00 0.00 O ATOM 529 CB TYR A 543 12.011 -5.331 4.143 1.00 0.00 C ATOM 530 CG TYR A 543 13.321 -4.590 4.110 1.00 0.00 C ATOM 531 CD1 TYR A 543 13.497 -3.513 3.261 1.00 0.00 C ATOM 532 CD2 TYR A 543 14.374 -4.967 4.927 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.695 -2.824 3.221 1.00 0.00 C ATOM 534 CE2 TYR A 543 15.577 -4.287 4.896 1.00 0.00 C ATOM 535 CZ TYR A 543 15.732 -3.216 4.041 1.00 0.00 C ATOM 536 OH TYR A 543 16.928 -2.535 4.006 1.00 0.00 O ATOM 0 H TYR A 543 11.305 -2.955 3.912 1.00 0.00 H new ATOM 0 HA TYR A 543 9.999 -5.145 4.865 1.00 0.00 H new ATOM 0 HB2 TYR A 543 12.190 -6.354 4.474 1.00 0.00 H new ATOM 0 HB3 TYR A 543 11.610 -5.389 3.131 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.685 -3.205 2.619 1.00 0.00 H new ATOM 0 HD2 TYR A 543 14.253 -5.805 5.598 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.818 -1.985 2.552 1.00 0.00 H new ATOM 0 HE2 TYR A 543 16.391 -4.592 5.537 1.00 0.00 H new ATOM 0 HH TYR A 543 17.552 -2.937 4.645 1.00 0.00 H new ATOM 546 N ALA A 544 12.016 -3.959 7.126 1.00 0.00 N ATOM 547 CA ALA A 544 12.413 -4.063 8.529 1.00 0.00 C ATOM 548 C ALA A 544 11.219 -4.424 9.409 1.00 0.00 C ATOM 549 O ALA A 544 11.380 -4.902 10.533 1.00 0.00 O ATOM 550 CB ALA A 544 13.025 -2.758 8.996 1.00 0.00 C ATOM 0 H ALA A 544 12.299 -3.091 6.672 1.00 0.00 H new ATOM 0 HA ALA A 544 13.155 -4.857 8.615 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.317 -2.847 10.042 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.904 -2.532 8.392 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.295 -1.955 8.890 1.00 0.00 H new ATOM 556 N GLU A 545 10.022 -4.200 8.878 1.00 0.00 N ATOM 557 CA GLU A 545 8.787 -4.504 9.580 1.00 0.00 C ATOM 558 C GLU A 545 8.804 -5.952 10.031 1.00 0.00 C ATOM 559 O GLU A 545 8.497 -6.272 11.179 1.00 0.00 O ATOM 560 CB GLU A 545 7.599 -4.269 8.644 1.00 0.00 C ATOM 561 CG GLU A 545 7.811 -4.811 7.234 1.00 0.00 C ATOM 562 CD GLU A 545 7.246 -6.205 7.049 1.00 0.00 C ATOM 563 OE1 GLU A 545 6.008 -6.352 7.091 1.00 0.00 O ATOM 564 OE2 GLU A 545 8.041 -7.148 6.852 1.00 0.00 O ATOM 0 H GLU A 545 9.884 -3.803 7.949 1.00 0.00 H new ATOM 0 HA GLU A 545 8.694 -3.857 10.452 1.00 0.00 H new ATOM 0 HB2 GLU A 545 6.712 -4.735 9.073 1.00 0.00 H new ATOM 0 HB3 GLU A 545 7.400 -3.199 8.586 1.00 0.00 H new ATOM 0 HG2 GLU A 545 7.344 -4.136 6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.878 -4.824 7.011 1.00 0.00 H new ATOM 571 N GLY A 546 9.191 -6.814 9.107 1.00 0.00 N ATOM 572 CA GLY A 546 9.283 -8.227 9.388 1.00 0.00 C ATOM 573 C GLY A 546 8.031 -8.812 10.026 1.00 0.00 C ATOM 574 O GLY A 546 8.115 -9.793 10.765 1.00 0.00 O ATOM 0 H GLY A 546 9.446 -6.554 8.154 1.00 0.00 H new ATOM 0 HA2 GLY A 546 9.488 -8.759 8.459 1.00 0.00 H new ATOM 0 HA3 GLY A 546 10.131 -8.401 10.050 1.00 0.00 H new ATOM 578 N LEU A 547 6.868 -8.224 9.747 1.00 0.00 N ATOM 579 CA LEU A 547 5.619 -8.729 10.318 1.00 0.00 C ATOM 580 C LEU A 547 4.456 -8.624 9.329 1.00 0.00 C ATOM 581 O LEU A 547 3.659 -9.554 9.206 1.00 0.00 O ATOM 582 CB LEU A 547 5.284 -8.000 11.627 1.00 0.00 C ATOM 583 CG LEU A 547 4.594 -6.643 11.480 1.00 0.00 C ATOM 584 CD1 LEU A 547 3.929 -6.242 12.787 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.595 -5.590 11.045 1.00 0.00 C ATOM 0 H LEU A 547 6.764 -7.411 9.140 1.00 0.00 H new ATOM 0 HA LEU A 547 5.767 -9.786 10.537 1.00 0.00 H new ATOM 0 HB2 LEU A 547 4.645 -8.647 12.227 1.00 0.00 H new ATOM 0 HB3 LEU A 547 6.208 -7.857 12.187 1.00 0.00 H new ATOM 0 HG LEU A 547 3.823 -6.724 10.714 1.00 0.00 H new ATOM 0 HD11 LEU A 547 3.443 -5.274 12.666 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.185 -6.990 13.061 1.00 0.00 H new ATOM 0 HD13 LEU A 547 4.682 -6.174 13.572 1.00 0.00 H new ATOM 0 HD21 LEU A 547 5.091 -4.629 10.944 1.00 0.00 H new ATOM 0 HD22 LEU A 547 6.385 -5.509 11.791 1.00 0.00 H new ATOM 0 HD23 LEU A 547 6.029 -5.875 10.087 1.00 0.00 H new ATOM 597 N MET A 548 4.356 -7.495 8.629 1.00 0.00 N ATOM 598 CA MET A 548 3.278 -7.294 7.659 1.00 0.00 C ATOM 599 C MET A 548 3.305 -5.886 7.060 1.00 0.00 C ATOM 600 O MET A 548 2.812 -5.667 5.954 1.00 0.00 O ATOM 601 CB MET A 548 1.918 -7.551 8.314 1.00 0.00 C ATOM 602 CG MET A 548 1.281 -8.866 7.894 1.00 0.00 C ATOM 603 SD MET A 548 0.221 -8.694 6.446 1.00 0.00 S ATOM 604 CE MET A 548 1.229 -9.484 5.194 1.00 0.00 C ATOM 0 H MET A 548 5.002 -6.710 8.713 1.00 0.00 H new ATOM 0 HA MET A 548 3.434 -8.007 6.849 1.00 0.00 H new ATOM 0 HB2 MET A 548 2.038 -7.545 9.397 1.00 0.00 H new ATOM 0 HB3 MET A 548 1.243 -6.733 8.063 1.00 0.00 H new ATOM 0 HG2 MET A 548 2.065 -9.593 7.681 1.00 0.00 H new ATOM 0 HG3 MET A 548 0.695 -9.262 8.723 1.00 0.00 H new ATOM 0 HE1 MET A 548 0.708 -9.458 4.237 1.00 0.00 H new ATOM 0 HE2 MET A 548 2.178 -8.956 5.105 1.00 0.00 H new ATOM 0 HE3 MET A 548 1.415 -10.520 5.477 1.00 0.00 H new ATOM 614 N HIS A 549 3.873 -4.934 7.797 1.00 0.00 N ATOM 615 CA HIS A 549 3.953 -3.547 7.338 1.00 0.00 C ATOM 616 C HIS A 549 4.486 -3.445 5.904 1.00 0.00 C ATOM 617 O HIS A 549 4.275 -2.437 5.231 1.00 0.00 O ATOM 618 CB HIS A 549 4.835 -2.732 8.287 1.00 0.00 C ATOM 619 CG HIS A 549 4.061 -1.813 9.178 1.00 0.00 C ATOM 620 ND1 HIS A 549 4.472 -0.807 9.986 1.00 0.00 N flip ATOM 621 CD2 HIS A 549 2.690 -1.875 9.315 1.00 0.00 C flip ATOM 622 CE1 HIS A 549 3.353 -0.286 10.587 1.00 0.00 C flip ATOM 623 NE2 HIS A 549 2.292 -0.949 10.163 1.00 0.00 N flip ATOM 0 H HIS A 549 4.285 -5.097 8.716 1.00 0.00 H new ATOM 0 HA HIS A 549 2.941 -3.141 7.340 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.420 -3.415 8.903 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.542 -2.146 7.700 1.00 0.00 H new ATOM 0 HD1 HIS A 549 5.433 -0.495 10.123 1.00 0.00 H new ATOM 0 HD2 HIS A 549 2.043 -2.574 8.806 1.00 0.00 H new ATOM 0 HE1 HIS A 549 3.342 0.532 11.292 1.00 0.00 H new ATOM 632 N ASN A 550 5.173 -4.488 5.437 1.00 0.00 N ATOM 633 CA ASN A 550 5.723 -4.496 4.084 1.00 0.00 C ATOM 634 C ASN A 550 4.629 -4.660 3.021 1.00 0.00 C ATOM 635 O ASN A 550 4.927 -4.821 1.838 1.00 0.00 O ATOM 636 CB ASN A 550 6.755 -5.615 3.942 1.00 0.00 C ATOM 637 CG ASN A 550 6.162 -6.984 4.208 1.00 0.00 C ATOM 638 OD1 ASN A 550 5.082 -7.105 4.786 1.00 0.00 O ATOM 639 ND2 ASN A 550 6.869 -8.028 3.788 1.00 0.00 N ATOM 0 H ASN A 550 5.361 -5.334 5.974 1.00 0.00 H new ATOM 0 HA ASN A 550 6.203 -3.531 3.921 1.00 0.00 H new ATOM 0 HB2 ASN A 550 7.175 -5.593 2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 550 7.577 -5.437 4.635 1.00 0.00 H new ATOM 0 HD21 ASN A 550 6.521 -8.974 3.941 1.00 0.00 H new ATOM 0 HD22 ASN A 550 7.760 -7.883 3.313 1.00 0.00 H new ATOM 646 N GLN A 551 3.368 -4.620 3.448 1.00 0.00 N ATOM 647 CA GLN A 551 2.232 -4.762 2.539 1.00 0.00 C ATOM 648 C GLN A 551 2.329 -3.796 1.357 1.00 0.00 C ATOM 649 O GLN A 551 3.323 -3.088 1.197 1.00 0.00 O ATOM 650 CB GLN A 551 0.934 -4.504 3.303 1.00 0.00 C ATOM 651 CG GLN A 551 0.928 -3.167 4.028 1.00 0.00 C ATOM 652 CD GLN A 551 0.701 -1.997 3.092 1.00 0.00 C ATOM 653 OE1 GLN A 551 -0.435 -1.680 2.739 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.785 -1.349 2.682 1.00 0.00 N ATOM 0 H GLN A 551 3.106 -4.489 4.425 1.00 0.00 H new ATOM 0 HA GLN A 551 2.242 -5.778 2.144 1.00 0.00 H new ATOM 0 HB2 GLN A 551 0.096 -4.537 2.607 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.779 -5.304 4.027 1.00 0.00 H new ATOM 0 HG2 GLN A 551 0.148 -3.175 4.790 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.878 -3.034 4.546 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.708 -1.646 3.000 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.695 -0.554 2.049 1.00 0.00 H new ATOM 663 N ASP A 552 1.279 -3.769 0.538 1.00 0.00 N ATOM 664 CA ASP A 552 1.231 -2.889 -0.626 1.00 0.00 C ATOM 665 C ASP A 552 0.201 -1.779 -0.426 1.00 0.00 C ATOM 666 O ASP A 552 0.559 -0.619 -0.220 1.00 0.00 O ATOM 667 CB ASP A 552 0.894 -3.691 -1.884 1.00 0.00 C ATOM 668 CG ASP A 552 2.129 -4.263 -2.553 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.192 -3.610 -2.493 1.00 0.00 O ATOM 670 OD2 ASP A 552 2.032 -5.362 -3.139 1.00 0.00 O ATOM 0 H ASP A 552 0.449 -4.348 0.660 1.00 0.00 H new ATOM 0 HA ASP A 552 2.213 -2.433 -0.747 1.00 0.00 H new ATOM 0 HB2 ASP A 552 0.216 -4.504 -1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.366 -3.050 -2.590 1.00 0.00 H new ATOM 675 N GLY A 553 -1.078 -2.141 -0.484 1.00 0.00 N ATOM 676 CA GLY A 553 -2.133 -1.159 -0.304 1.00 0.00 C ATOM 677 C GLY A 553 -2.983 -0.973 -1.548 1.00 0.00 C ATOM 678 O GLY A 553 -3.296 0.155 -1.925 1.00 0.00 O ATOM 0 H GLY A 553 -1.402 -3.094 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.772 -1.466 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.689 -0.203 -0.026 1.00 0.00 H new