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 548 MET CE :methyl 142:sc= -1.33 (180deg=0) USER MOD Set 1.2: A 549 HIS : no HD1:sc= -6.68! K(o=-8!,f=-8.9) USER MOD Single : A 514 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.2!) USER MOD Single : A 516 HIS : no HD1:sc= -0.277 X(o=-0.28,f=-0.35) USER MOD Single : A 517 TYR OH : rot -168:sc= -0.816! 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 550 ASN : amide:sc= -0.482 K(o=-0.48,f=-4.8!) USER MOD Single : A 551 GLN : amide:sc= -2.42 K(o=-2.4,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.474 -3.479 4.412 1.00 0.00 N ATOM 105 CA ASN A 514 -2.953 -2.970 5.675 1.00 0.00 C ATOM 106 C ASN A 514 -2.817 -1.461 5.621 1.00 0.00 C ATOM 107 O ASN A 514 -3.536 -0.732 6.304 1.00 0.00 O ATOM 108 CB ASN A 514 -1.583 -3.575 5.946 1.00 0.00 C ATOM 109 CG ASN A 514 -1.642 -4.764 6.883 1.00 0.00 C ATOM 110 OD1 ASN A 514 -1.848 -4.611 8.088 1.00 0.00 O ATOM 111 ND2 ASN A 514 -1.463 -5.959 6.333 1.00 0.00 N ATOM 0 HA ASN A 514 -3.647 -3.243 6.470 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.134 -3.884 5.002 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -0.932 -2.813 6.374 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -1.493 -6.797 6.913 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -1.295 -6.039 5.330 1.00 0.00 H new ATOM 118 N LEU A 515 -1.881 -1.015 4.788 1.00 0.00 N ATOM 119 CA LEU A 515 -1.606 0.400 4.589 1.00 0.00 C ATOM 120 C LEU A 515 -1.759 1.195 5.882 1.00 0.00 C ATOM 121 O LEU A 515 -2.406 2.241 5.912 1.00 0.00 O ATOM 122 CB LEU A 515 -2.528 0.931 3.500 1.00 0.00 C ATOM 123 CG LEU A 515 -4.013 0.988 3.866 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.449 2.422 4.127 1.00 0.00 C ATOM 125 CD2 LEU A 515 -4.858 0.362 2.766 1.00 0.00 C ATOM 0 H LEU A 515 -1.290 -1.631 4.230 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.568 0.519 4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -2.200 1.934 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.413 0.306 2.614 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.162 0.416 4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.508 2.439 4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.868 2.835 4.951 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.284 3.021 3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.911 0.411 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.702 0.905 1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -4.567 -0.680 2.632 1.00 0.00 H new ATOM 137 N HIS A 516 -1.159 0.680 6.950 1.00 0.00 N ATOM 138 CA HIS A 516 -1.227 1.327 8.254 1.00 0.00 C ATOM 139 C HIS A 516 0.030 2.148 8.550 1.00 0.00 C ATOM 140 O HIS A 516 0.078 2.863 9.551 1.00 0.00 O ATOM 141 CB HIS A 516 -1.433 0.279 9.349 1.00 0.00 C ATOM 142 CG HIS A 516 -2.683 0.486 10.147 1.00 0.00 C ATOM 143 ND1 HIS A 516 -3.267 1.723 10.324 1.00 0.00 N ATOM 144 CD2 HIS A 516 -3.461 -0.395 10.819 1.00 0.00 C ATOM 145 CE1 HIS A 516 -4.349 1.593 11.070 1.00 0.00 C ATOM 146 NE2 HIS A 516 -4.491 0.318 11.382 1.00 0.00 N ATOM 0 H HIS A 516 -0.619 -0.185 6.937 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.075 2.012 8.237 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.462 -0.710 8.893 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -0.575 0.295 10.022 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.301 -1.460 10.898 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -5.007 2.394 11.374 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -5.243 -0.074 11.949 1.00 0.00 H new ATOM 155 N TYR A 517 1.047 2.052 7.692 1.00 0.00 N ATOM 156 CA TYR A 517 2.277 2.805 7.912 1.00 0.00 C ATOM 157 C TYR A 517 2.190 4.188 7.266 1.00 0.00 C ATOM 158 O TYR A 517 2.852 5.129 7.703 1.00 0.00 O ATOM 159 CB TYR A 517 3.499 2.024 7.387 1.00 0.00 C ATOM 160 CG TYR A 517 3.799 2.221 5.914 1.00 0.00 C ATOM 161 CD1 TYR A 517 4.157 3.469 5.417 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.722 1.158 5.021 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.426 3.654 4.079 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.991 1.337 3.679 1.00 0.00 C ATOM 165 CZ TYR A 517 4.341 2.586 3.212 1.00 0.00 C ATOM 166 OH TYR A 517 4.614 2.765 1.877 1.00 0.00 O ATOM 0 H TYR A 517 1.043 1.471 6.854 1.00 0.00 H new ATOM 0 HA TYR A 517 2.404 2.944 8.986 1.00 0.00 H new ATOM 0 HB2 TYR A 517 4.375 2.319 7.964 1.00 0.00 H new ATOM 0 HB3 TYR A 517 3.339 0.962 7.571 1.00 0.00 H new ATOM 0 HD1 TYR A 517 4.225 4.309 6.093 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.448 0.178 5.383 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.702 4.631 3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.928 0.502 2.997 1.00 0.00 H new ATOM 0 HH TYR A 517 4.327 1.973 1.375 1.00 0.00 H new ATOM 176 N TRP A 518 1.370 4.301 6.226 1.00 0.00 N ATOM 177 CA TRP A 518 1.193 5.558 5.523 1.00 0.00 C ATOM 178 C TRP A 518 -0.217 6.080 5.725 1.00 0.00 C ATOM 179 O TRP A 518 -1.193 5.348 5.558 1.00 0.00 O ATOM 180 CB TRP A 518 1.469 5.386 4.033 1.00 0.00 C ATOM 181 CG TRP A 518 2.023 6.620 3.390 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.423 7.378 2.427 1.00 0.00 C ATOM 183 CD2 TRP A 518 3.284 7.242 3.663 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.234 8.432 2.081 1.00 0.00 N ATOM 185 CE2 TRP A 518 3.382 8.370 2.827 1.00 0.00 C ATOM 186 CE3 TRP A 518 4.338 6.955 4.533 1.00 0.00 C ATOM 187 CZ2 TRP A 518 4.493 9.210 2.837 1.00 0.00 C ATOM 188 CZ3 TRP A 518 5.440 7.790 4.542 1.00 0.00 C ATOM 189 CH2 TRP A 518 5.510 8.905 3.698 1.00 0.00 C ATOM 0 H TRP A 518 0.816 3.530 5.853 1.00 0.00 H new ATOM 0 HA TRP A 518 1.903 6.278 5.930 1.00 0.00 H new ATOM 0 HB2 TRP A 518 2.171 4.564 3.893 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.544 5.105 3.529 1.00 0.00 H new ATOM 0 HD1 TRP A 518 0.452 7.179 1.999 1.00 0.00 H new ATOM 0 HE1 TRP A 518 2.017 9.144 1.383 1.00 0.00 H new ATOM 0 HE3 TRP A 518 4.293 6.097 5.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 4.549 10.071 2.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 6.261 7.579 5.211 1.00 0.00 H new ATOM 0 HH2 TRP A 518 6.385 9.537 3.728 1.00 0.00 H new ATOM 200 N THR A 519 -0.300 7.351 6.084 1.00 0.00 N ATOM 201 CA THR A 519 -1.570 8.041 6.323 1.00 0.00 C ATOM 202 C THR A 519 -2.760 7.321 5.683 1.00 0.00 C ATOM 203 O THR A 519 -3.730 6.986 6.364 1.00 0.00 O ATOM 204 CB THR A 519 -1.478 9.467 5.787 1.00 0.00 C ATOM 205 OG1 THR A 519 -2.757 10.073 5.741 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.879 9.540 4.399 1.00 0.00 C ATOM 0 H THR A 519 0.518 7.944 6.221 1.00 0.00 H new ATOM 0 HA THR A 519 -1.743 8.049 7.399 1.00 0.00 H new ATOM 0 HB THR A 519 -0.822 9.996 6.478 1.00 0.00 H new ATOM 0 HG1 THR A 519 -2.674 10.986 5.396 1.00 0.00 H new ATOM 0 HG21 THR A 519 -0.840 10.580 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.130 9.127 4.416 1.00 0.00 H new ATOM 0 HG23 THR A 519 -1.494 8.966 3.707 1.00 0.00 H new ATOM 214 N THR A 520 -2.676 7.080 4.375 1.00 0.00 N ATOM 215 CA THR A 520 -3.747 6.396 3.652 1.00 0.00 C ATOM 216 C THR A 520 -3.418 6.263 2.166 1.00 0.00 C ATOM 217 O THR A 520 -3.592 5.198 1.575 1.00 0.00 O ATOM 218 CB THR A 520 -5.078 7.143 3.825 1.00 0.00 C ATOM 219 OG1 THR A 520 -6.172 6.266 3.630 1.00 0.00 O ATOM 220 CG2 THR A 520 -5.253 8.310 2.870 1.00 0.00 C ATOM 0 H THR A 520 -1.880 7.347 3.796 1.00 0.00 H new ATOM 0 HA THR A 520 -3.841 5.395 4.074 1.00 0.00 H new ATOM 0 HB THR A 520 -5.053 7.533 4.843 1.00 0.00 H new ATOM 0 HG1 THR A 520 -7.011 6.759 3.746 1.00 0.00 H new ATOM 0 HG21 THR A 520 -6.216 8.788 3.052 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.453 9.033 3.029 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.216 7.948 1.843 1.00 0.00 H new ATOM 228 N GLN A 521 -2.960 7.362 1.569 1.00 0.00 N ATOM 229 CA GLN A 521 -2.622 7.390 0.147 1.00 0.00 C ATOM 230 C GLN A 521 -1.864 6.141 -0.280 1.00 0.00 C ATOM 231 O GLN A 521 -1.210 5.487 0.531 1.00 0.00 O ATOM 232 CB GLN A 521 -1.791 8.630 -0.180 1.00 0.00 C ATOM 233 CG GLN A 521 -2.288 9.387 -1.401 1.00 0.00 C ATOM 234 CD GLN A 521 -1.272 10.383 -1.924 1.00 0.00 C ATOM 235 OE1 GLN A 521 -1.034 11.424 -1.312 1.00 0.00 O ATOM 236 NE2 GLN A 521 -0.667 10.069 -3.063 1.00 0.00 N ATOM 0 H GLN A 521 -2.814 8.249 2.051 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.560 7.423 -0.407 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.797 9.299 0.680 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.756 8.331 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -2.533 8.676 -2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -3.209 9.912 -1.148 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -0.895 9.195 -3.537 1.00 0.00 H new ATOM 0 HE22 GLN A 521 0.026 10.702 -3.464 1.00 0.00 H new ATOM 245 N ASP A 522 -1.962 5.823 -1.566 1.00 0.00 N ATOM 246 CA ASP A 522 -1.295 4.658 -2.130 1.00 0.00 C ATOM 247 C ASP A 522 0.182 4.625 -1.752 1.00 0.00 C ATOM 248 O ASP A 522 1.031 5.148 -2.474 1.00 0.00 O ATOM 249 CB ASP A 522 -1.441 4.654 -3.652 1.00 0.00 C ATOM 250 CG ASP A 522 -1.169 6.014 -4.265 1.00 0.00 C ATOM 251 OD1 ASP A 522 -1.932 6.959 -3.976 1.00 0.00 O ATOM 252 OD2 ASP A 522 -0.192 6.134 -5.033 1.00 0.00 O ATOM 0 H ASP A 522 -2.503 6.362 -2.242 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.771 3.769 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -0.754 3.923 -4.078 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -2.449 4.335 -3.916 1.00 0.00 H new ATOM 257 N GLU A 523 0.479 3.998 -0.621 1.00 0.00 N ATOM 258 CA GLU A 523 1.851 3.885 -0.146 1.00 0.00 C ATOM 259 C GLU A 523 2.468 2.585 -0.636 1.00 0.00 C ATOM 260 O GLU A 523 2.926 1.753 0.148 1.00 0.00 O ATOM 261 CB GLU A 523 1.885 3.954 1.375 1.00 0.00 C ATOM 262 CG GLU A 523 1.198 2.784 2.064 1.00 0.00 C ATOM 263 CD GLU A 523 -0.232 3.097 2.454 1.00 0.00 C ATOM 264 OE1 GLU A 523 -1.081 3.223 1.547 1.00 0.00 O ATOM 265 OE2 GLU A 523 -0.503 3.216 3.668 1.00 0.00 O ATOM 0 H GLU A 523 -0.214 3.559 -0.015 1.00 0.00 H new ATOM 0 HA GLU A 523 2.434 4.716 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 523 2.924 3.997 1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.411 4.881 1.697 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.209 1.919 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.762 2.510 2.955 1.00 0.00 H new ATOM 272 N GLY A 524 2.451 2.418 -1.945 1.00 0.00 N ATOM 273 CA GLY A 524 2.975 1.218 -2.560 1.00 0.00 C ATOM 274 C GLY A 524 1.889 0.451 -3.283 1.00 0.00 C ATOM 275 O GLY A 524 2.126 -0.638 -3.806 1.00 0.00 O ATOM 0 H GLY A 524 2.078 3.102 -2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.766 1.482 -3.262 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.425 0.583 -1.797 1.00 0.00 H new ATOM 279 N ALA A 525 0.688 1.030 -3.308 1.00 0.00 N ATOM 280 CA ALA A 525 -0.460 0.418 -3.962 1.00 0.00 C ATOM 281 C ALA A 525 -0.287 0.385 -5.480 1.00 0.00 C ATOM 282 O ALA A 525 -1.100 0.937 -6.222 1.00 0.00 O ATOM 283 CB ALA A 525 -1.731 1.171 -3.591 1.00 0.00 C ATOM 0 H ALA A 525 0.488 1.932 -2.876 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.538 -0.612 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.586 0.707 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.872 1.136 -2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.646 2.209 -3.912 1.00 0.00 H new ATOM 289 N ALA A 526 0.779 -0.266 -5.936 1.00 0.00 N ATOM 290 CA ALA A 526 1.063 -0.376 -7.360 1.00 0.00 C ATOM 291 C ALA A 526 1.229 0.993 -7.996 1.00 0.00 C ATOM 292 O ALA A 526 0.293 1.547 -8.574 1.00 0.00 O ATOM 293 CB ALA A 526 -0.024 -1.164 -8.067 1.00 0.00 C ATOM 0 H ALA A 526 1.462 -0.727 -5.335 1.00 0.00 H new ATOM 0 HA ALA A 526 2.005 -0.913 -7.469 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.209 -1.233 -9.129 1.00 0.00 H new ATOM 0 HB2 ALA A 526 -0.082 -2.166 -7.642 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.982 -0.659 -7.938 1.00 0.00 H new ATOM 299 N ILE A 527 2.429 1.532 -7.871 1.00 0.00 N ATOM 300 CA ILE A 527 2.749 2.833 -8.409 1.00 0.00 C ATOM 301 C ILE A 527 4.240 3.113 -8.267 1.00 0.00 C ATOM 302 O ILE A 527 4.917 3.441 -9.241 1.00 0.00 O ATOM 303 CB ILE A 527 1.934 3.909 -7.689 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.334 5.313 -8.151 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.093 3.758 -6.191 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.254 6.351 -7.934 1.00 0.00 C ATOM 0 H ILE A 527 3.206 1.076 -7.393 1.00 0.00 H new ATOM 0 HA ILE A 527 2.495 2.849 -9.469 1.00 0.00 H new ATOM 0 HB ILE A 527 0.882 3.776 -7.943 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.234 5.620 -7.618 1.00 0.00 H new ATOM 0 HG13 ILE A 527 2.587 5.280 -9.211 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.510 4.527 -5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 527 1.739 2.774 -5.885 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.144 3.864 -5.924 1.00 0.00 H new ATOM 0 HD11 ILE A 527 1.606 7.321 -8.284 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.360 6.068 -8.489 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.017 6.413 -6.872 1.00 0.00 H new ATOM 318 N GLY A 528 4.749 2.960 -7.048 1.00 0.00 N ATOM 319 CA GLY A 528 6.163 3.178 -6.788 1.00 0.00 C ATOM 320 C GLY A 528 6.629 4.607 -7.042 1.00 0.00 C ATOM 321 O GLY A 528 7.684 5.005 -6.546 1.00 0.00 O ATOM 0 H GLY A 528 4.204 2.687 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.375 2.917 -5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 528 6.745 2.501 -7.413 1.00 0.00 H new ATOM 325 N ALA A 529 5.855 5.382 -7.807 1.00 0.00 N ATOM 326 CA ALA A 529 6.209 6.768 -8.113 1.00 0.00 C ATOM 327 C ALA A 529 7.700 6.912 -8.420 1.00 0.00 C ATOM 328 O ALA A 529 8.311 7.933 -8.107 1.00 0.00 O ATOM 329 CB ALA A 529 5.814 7.673 -6.957 1.00 0.00 C ATOM 0 H ALA A 529 4.978 5.071 -8.226 1.00 0.00 H new ATOM 0 HA ALA A 529 5.660 7.068 -9.005 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.081 8.703 -7.193 1.00 0.00 H new ATOM 0 HB2 ALA A 529 4.738 7.606 -6.793 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.339 7.360 -6.054 1.00 0.00 H new ATOM 335 N ALA A 530 8.276 5.873 -9.027 1.00 0.00 N ATOM 336 CA ALA A 530 9.694 5.859 -9.373 1.00 0.00 C ATOM 337 C ALA A 530 10.117 4.442 -9.725 1.00 0.00 C ATOM 338 O ALA A 530 11.067 3.914 -9.150 1.00 0.00 O ATOM 339 CB ALA A 530 10.540 6.384 -8.216 1.00 0.00 C ATOM 0 H ALA A 530 7.775 5.024 -9.290 1.00 0.00 H new ATOM 0 HA ALA A 530 9.850 6.511 -10.233 1.00 0.00 H new ATOM 0 HB1 ALA A 530 11.593 6.364 -8.497 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.245 7.408 -7.985 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.387 5.756 -7.339 1.00 0.00 H new ATOM 345 N TRP A 531 9.381 3.825 -10.652 1.00 0.00 N ATOM 346 CA TRP A 531 9.638 2.448 -11.080 1.00 0.00 C ATOM 347 C TRP A 531 10.271 1.652 -9.970 1.00 0.00 C ATOM 348 O TRP A 531 11.243 0.920 -10.167 1.00 0.00 O ATOM 349 CB TRP A 531 10.521 2.400 -12.318 1.00 0.00 C ATOM 350 CG TRP A 531 11.591 3.449 -12.349 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.496 3.725 -11.366 1.00 0.00 C ATOM 352 CD2 TRP A 531 11.872 4.357 -13.420 1.00 0.00 C ATOM 353 NE1 TRP A 531 13.320 4.752 -11.757 1.00 0.00 N ATOM 354 CE2 TRP A 531 12.958 5.156 -13.016 1.00 0.00 C ATOM 355 CE3 TRP A 531 11.311 4.573 -14.682 1.00 0.00 C ATOM 356 CZ2 TRP A 531 13.494 6.152 -13.828 1.00 0.00 C ATOM 357 CZ3 TRP A 531 11.843 5.563 -15.488 1.00 0.00 C ATOM 358 CH2 TRP A 531 12.925 6.341 -15.058 1.00 0.00 C ATOM 0 H TRP A 531 8.592 4.264 -11.126 1.00 0.00 H new ATOM 0 HA TRP A 531 8.675 2.005 -11.332 1.00 0.00 H new ATOM 0 HB2 TRP A 531 10.989 1.417 -12.379 1.00 0.00 H new ATOM 0 HB3 TRP A 531 9.894 2.510 -13.203 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.556 3.211 -10.418 1.00 0.00 H new ATOM 0 HE1 TRP A 531 14.078 5.149 -11.201 1.00 0.00 H new ATOM 0 HE3 TRP A 531 10.477 3.977 -15.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 14.328 6.753 -13.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.417 5.739 -16.465 1.00 0.00 H new ATOM 0 HH2 TRP A 531 13.319 7.106 -15.711 1.00 0.00 H new ATOM 369 N ILE A 532 9.716 1.828 -8.796 1.00 0.00 N ATOM 370 CA ILE A 532 10.203 1.172 -7.630 1.00 0.00 C ATOM 371 C ILE A 532 9.044 0.654 -6.779 1.00 0.00 C ATOM 372 O ILE A 532 9.198 0.442 -5.584 1.00 0.00 O ATOM 373 CB ILE A 532 11.038 2.173 -6.838 1.00 0.00 C ATOM 374 CG1 ILE A 532 11.799 1.487 -5.700 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.128 3.277 -6.331 1.00 0.00 C ATOM 376 CD1 ILE A 532 12.692 2.426 -4.921 1.00 0.00 C ATOM 0 H ILE A 532 8.912 2.434 -8.632 1.00 0.00 H new ATOM 0 HA ILE A 532 10.813 0.314 -7.913 1.00 0.00 H new ATOM 0 HB ILE A 532 11.795 2.612 -7.488 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.082 1.030 -5.018 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.405 0.681 -6.113 1.00 0.00 H new ATOM 0 HG21 ILE A 532 10.714 3.999 -5.763 1.00 0.00 H new ATOM 0 HG22 ILE A 532 9.657 3.777 -7.177 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.359 2.848 -5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.200 1.873 -4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 532 13.432 2.864 -5.591 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.089 3.219 -4.479 1.00 0.00 H new ATOM 388 N PRO A 533 7.857 0.424 -7.380 1.00 0.00 N ATOM 389 CA PRO A 533 6.715 -0.087 -6.632 1.00 0.00 C ATOM 390 C PRO A 533 6.996 -1.495 -6.134 1.00 0.00 C ATOM 391 O PRO A 533 6.339 -2.001 -5.225 1.00 0.00 O ATOM 392 CB PRO A 533 5.575 -0.094 -7.652 1.00 0.00 C ATOM 393 CG PRO A 533 6.247 -0.126 -8.978 1.00 0.00 C ATOM 394 CD PRO A 533 7.541 0.608 -8.809 1.00 0.00 C ATOM 0 HA PRO A 533 6.484 0.513 -5.752 1.00 0.00 H new ATOM 0 HB2 PRO A 533 4.929 -0.961 -7.516 1.00 0.00 H new ATOM 0 HB3 PRO A 533 4.947 0.791 -7.549 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.421 -1.152 -9.301 1.00 0.00 H new ATOM 0 HG3 PRO A 533 5.628 0.348 -9.740 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.322 0.197 -9.449 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.441 1.663 -9.065 1.00 0.00 H new ATOM 402 N TYR A 534 7.999 -2.107 -6.750 1.00 0.00 N ATOM 403 CA TYR A 534 8.427 -3.447 -6.414 1.00 0.00 C ATOM 404 C TYR A 534 8.873 -3.516 -4.957 1.00 0.00 C ATOM 405 O TYR A 534 8.332 -4.291 -4.168 1.00 0.00 O ATOM 406 CB TYR A 534 9.571 -3.854 -7.348 1.00 0.00 C ATOM 407 CG TYR A 534 9.198 -3.818 -8.820 1.00 0.00 C ATOM 408 CD1 TYR A 534 9.270 -2.637 -9.571 1.00 0.00 C ATOM 409 CD2 TYR A 534 8.770 -4.973 -9.464 1.00 0.00 C ATOM 410 CE1 TYR A 534 8.924 -2.625 -10.910 1.00 0.00 C ATOM 411 CE2 TYR A 534 8.426 -4.962 -10.802 1.00 0.00 C ATOM 412 CZ TYR A 534 8.504 -3.789 -11.519 1.00 0.00 C ATOM 413 OH TYR A 534 8.160 -3.776 -12.852 1.00 0.00 O ATOM 0 H TYR A 534 8.539 -1.679 -7.502 1.00 0.00 H new ATOM 0 HA TYR A 534 7.593 -4.138 -6.541 1.00 0.00 H new ATOM 0 HB2 TYR A 534 10.419 -3.190 -7.181 1.00 0.00 H new ATOM 0 HB3 TYR A 534 9.899 -4.861 -7.090 1.00 0.00 H new ATOM 0 HD1 TYR A 534 9.600 -1.724 -9.098 1.00 0.00 H new ATOM 0 HD2 TYR A 534 8.705 -5.897 -8.908 1.00 0.00 H new ATOM 0 HE1 TYR A 534 8.982 -1.707 -11.477 1.00 0.00 H new ATOM 0 HE2 TYR A 534 8.097 -5.871 -11.284 1.00 0.00 H new ATOM 0 HH TYR A 534 7.887 -4.676 -13.128 1.00 0.00 H new ATOM 423 N PHE A 535 9.859 -2.694 -4.604 1.00 0.00 N ATOM 424 CA PHE A 535 10.370 -2.656 -3.239 1.00 0.00 C ATOM 425 C PHE A 535 10.460 -1.224 -2.707 1.00 0.00 C ATOM 426 O PHE A 535 11.043 -0.984 -1.649 1.00 0.00 O ATOM 427 CB PHE A 535 11.743 -3.323 -3.172 1.00 0.00 C ATOM 428 CG PHE A 535 12.672 -2.903 -4.275 1.00 0.00 C ATOM 429 CD1 PHE A 535 13.346 -1.694 -4.208 1.00 0.00 C ATOM 430 CD2 PHE A 535 12.870 -3.717 -5.378 1.00 0.00 C ATOM 431 CE1 PHE A 535 14.202 -1.305 -5.221 1.00 0.00 C ATOM 432 CE2 PHE A 535 13.725 -3.333 -6.395 1.00 0.00 C ATOM 433 CZ PHE A 535 14.391 -2.126 -6.316 1.00 0.00 C ATOM 0 H PHE A 535 10.318 -2.047 -5.245 1.00 0.00 H new ATOM 0 HA PHE A 535 9.668 -3.203 -2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.204 -3.090 -2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 535 11.614 -4.405 -3.210 1.00 0.00 H new ATOM 0 HD1 PHE A 535 13.201 -1.048 -3.354 1.00 0.00 H new ATOM 0 HD2 PHE A 535 12.351 -4.662 -5.445 1.00 0.00 H new ATOM 0 HE1 PHE A 535 14.722 -0.361 -5.157 1.00 0.00 H new ATOM 0 HE2 PHE A 535 13.872 -3.976 -7.250 1.00 0.00 H new ATOM 0 HZ PHE A 535 15.059 -1.824 -7.109 1.00 0.00 H new ATOM 443 N GLY A 536 9.884 -0.279 -3.444 1.00 0.00 N ATOM 444 CA GLY A 536 9.913 1.115 -3.028 1.00 0.00 C ATOM 445 C GLY A 536 9.264 1.323 -1.678 1.00 0.00 C ATOM 446 O GLY A 536 9.820 0.931 -0.658 1.00 0.00 O ATOM 0 H GLY A 536 9.397 -0.452 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 536 10.947 1.459 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.402 1.725 -3.773 1.00 0.00 H new ATOM 450 N PRO A 537 8.052 1.893 -1.639 1.00 0.00 N ATOM 451 CA PRO A 537 7.309 2.107 -0.395 1.00 0.00 C ATOM 452 C PRO A 537 6.565 0.842 -0.006 1.00 0.00 C ATOM 453 O PRO A 537 5.511 0.880 0.626 1.00 0.00 O ATOM 454 CB PRO A 537 6.323 3.187 -0.805 1.00 0.00 C ATOM 455 CG PRO A 537 5.972 2.774 -2.187 1.00 0.00 C ATOM 456 CD PRO A 537 7.267 2.328 -2.806 1.00 0.00 C ATOM 0 HA PRO A 537 7.934 2.372 0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.450 3.212 -0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.771 4.180 -0.777 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.239 1.967 -2.183 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.533 3.601 -2.745 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.117 1.516 -3.518 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.758 3.138 -3.345 1.00 0.00 H new ATOM 464 N ALA A 538 7.138 -0.276 -0.412 1.00 0.00 N ATOM 465 CA ALA A 538 6.586 -1.577 -0.155 1.00 0.00 C ATOM 466 C ALA A 538 7.647 -2.433 0.498 1.00 0.00 C ATOM 467 O ALA A 538 7.349 -3.415 1.175 1.00 0.00 O ATOM 468 CB ALA A 538 6.127 -2.209 -1.458 1.00 0.00 C ATOM 0 H ALA A 538 8.012 -0.297 -0.937 1.00 0.00 H new ATOM 0 HA ALA A 538 5.725 -1.493 0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 538 5.709 -3.195 -1.257 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.366 -1.580 -1.919 1.00 0.00 H new ATOM 0 HB3 ALA A 538 6.976 -2.306 -2.134 1.00 0.00 H new ATOM 474 N ALA A 539 8.901 -2.043 0.278 1.00 0.00 N ATOM 475 CA ALA A 539 10.018 -2.771 0.842 1.00 0.00 C ATOM 476 C ALA A 539 11.245 -1.888 1.085 1.00 0.00 C ATOM 477 O ALA A 539 12.323 -2.404 1.380 1.00 0.00 O ATOM 478 CB ALA A 539 10.377 -3.949 -0.042 1.00 0.00 C ATOM 0 H ALA A 539 9.160 -1.232 -0.284 1.00 0.00 H new ATOM 0 HA ALA A 539 9.698 -3.134 1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.218 -4.488 0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.520 -4.618 -0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 539 10.651 -3.589 -1.034 1.00 0.00 H new ATOM 484 N GLU A 540 11.090 -0.566 0.996 1.00 0.00 N ATOM 485 CA GLU A 540 12.211 0.341 1.253 1.00 0.00 C ATOM 486 C GLU A 540 12.472 0.379 2.749 1.00 0.00 C ATOM 487 O GLU A 540 12.330 1.415 3.399 1.00 0.00 O ATOM 488 CB GLU A 540 11.910 1.750 0.756 1.00 0.00 C ATOM 489 CG GLU A 540 10.674 2.367 1.391 1.00 0.00 C ATOM 490 CD GLU A 540 11.004 3.524 2.313 1.00 0.00 C ATOM 491 OE1 GLU A 540 11.756 4.426 1.890 1.00 0.00 O ATOM 492 OE2 GLU A 540 10.510 3.527 3.462 1.00 0.00 O ATOM 0 H GLU A 540 10.214 -0.104 0.752 1.00 0.00 H new ATOM 0 HA GLU A 540 13.087 -0.025 0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 540 12.770 2.389 0.958 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.779 1.725 -0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.002 2.714 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.139 1.601 1.953 1.00 0.00 H new ATOM 499 N GLY A 541 12.795 -0.778 3.292 1.00 0.00 N ATOM 500 CA GLY A 541 13.003 -0.901 4.717 1.00 0.00 C ATOM 501 C GLY A 541 11.751 -1.444 5.374 1.00 0.00 C ATOM 502 O GLY A 541 11.766 -1.865 6.532 1.00 0.00 O ATOM 0 H GLY A 541 12.918 -1.644 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 541 13.845 -1.564 4.915 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.256 0.070 5.142 1.00 0.00 H new ATOM 506 N ILE A 542 10.659 -1.432 4.606 1.00 0.00 N ATOM 507 CA ILE A 542 9.371 -1.920 5.058 1.00 0.00 C ATOM 508 C ILE A 542 9.397 -3.434 5.254 1.00 0.00 C ATOM 509 O ILE A 542 8.965 -3.944 6.288 1.00 0.00 O ATOM 510 CB ILE A 542 8.270 -1.531 4.044 1.00 0.00 C ATOM 511 CG1 ILE A 542 7.559 -0.274 4.513 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.268 -2.654 3.852 1.00 0.00 C ATOM 513 CD1 ILE A 542 6.791 0.411 3.411 1.00 0.00 C ATOM 0 H ILE A 542 10.652 -1.080 3.649 1.00 0.00 H new ATOM 0 HA ILE A 542 9.149 -1.458 6.020 1.00 0.00 H new ATOM 0 HB ILE A 542 8.748 -1.343 3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 542 6.874 -0.530 5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.292 0.420 4.924 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.509 -2.345 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 542 7.782 -3.540 3.480 1.00 0.00 H new ATOM 0 HG23 ILE A 542 6.792 -2.884 4.805 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.304 1.303 3.807 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.476 0.696 2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.036 -0.269 3.016 1.00 0.00 H new ATOM 525 N TYR A 543 9.902 -4.149 4.251 1.00 0.00 N ATOM 526 CA TYR A 543 9.981 -5.607 4.306 1.00 0.00 C ATOM 527 C TYR A 543 10.515 -6.072 5.656 1.00 0.00 C ATOM 528 O TYR A 543 10.089 -7.100 6.185 1.00 0.00 O ATOM 529 CB TYR A 543 10.867 -6.142 3.180 1.00 0.00 C ATOM 530 CG TYR A 543 12.336 -5.858 3.380 1.00 0.00 C ATOM 531 CD1 TYR A 543 12.792 -4.557 3.514 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.262 -6.889 3.434 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.136 -4.286 3.698 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.607 -6.631 3.617 1.00 0.00 C ATOM 535 CZ TYR A 543 15.038 -5.327 3.748 1.00 0.00 C ATOM 536 OH TYR A 543 16.377 -5.065 3.930 1.00 0.00 O ATOM 0 H TYR A 543 10.263 -3.741 3.389 1.00 0.00 H new ATOM 0 HA TYR A 543 8.973 -6.002 4.177 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.722 -7.219 3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.546 -5.702 2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.086 -3.740 3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 543 12.926 -7.910 3.331 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.476 -3.266 3.802 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.316 -7.445 3.657 1.00 0.00 H new ATOM 0 HH TYR A 543 16.876 -5.908 3.943 1.00 0.00 H new ATOM 546 N ALA A 544 11.440 -5.297 6.214 1.00 0.00 N ATOM 547 CA ALA A 544 12.024 -5.613 7.511 1.00 0.00 C ATOM 548 C ALA A 544 10.931 -5.940 8.514 1.00 0.00 C ATOM 549 O ALA A 544 11.057 -6.859 9.324 1.00 0.00 O ATOM 550 CB ALA A 544 12.844 -4.441 8.007 1.00 0.00 C ATOM 0 H ALA A 544 11.801 -4.444 5.786 1.00 0.00 H new ATOM 0 HA ALA A 544 12.672 -6.482 7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 544 13.277 -4.685 8.977 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.642 -4.229 7.296 1.00 0.00 H new ATOM 0 HB3 ALA A 544 12.203 -3.565 8.106 1.00 0.00 H new ATOM 556 N GLU A 545 9.844 -5.185 8.427 1.00 0.00 N ATOM 557 CA GLU A 545 8.697 -5.385 9.298 1.00 0.00 C ATOM 558 C GLU A 545 8.114 -6.752 9.026 1.00 0.00 C ATOM 559 O GLU A 545 8.065 -7.622 9.895 1.00 0.00 O ATOM 560 CB GLU A 545 7.626 -4.321 9.028 1.00 0.00 C ATOM 561 CG GLU A 545 8.186 -2.950 8.709 1.00 0.00 C ATOM 562 CD GLU A 545 7.731 -1.884 9.686 1.00 0.00 C ATOM 563 OE1 GLU A 545 6.741 -2.122 10.409 1.00 0.00 O ATOM 564 OE2 GLU A 545 8.365 -0.808 9.728 1.00 0.00 O ATOM 0 H GLU A 545 9.734 -4.424 7.757 1.00 0.00 H new ATOM 0 HA GLU A 545 9.018 -5.305 10.337 1.00 0.00 H new ATOM 0 HB2 GLU A 545 7.003 -4.650 8.196 1.00 0.00 H new ATOM 0 HB3 GLU A 545 6.978 -4.243 9.901 1.00 0.00 H new ATOM 0 HG2 GLU A 545 9.275 -2.998 8.713 1.00 0.00 H new ATOM 0 HG3 GLU A 545 7.883 -2.665 7.701 1.00 0.00 H new ATOM 571 N GLY A 546 7.692 -6.921 7.786 1.00 0.00 N ATOM 572 CA GLY A 546 7.125 -8.172 7.346 1.00 0.00 C ATOM 573 C GLY A 546 6.026 -8.693 8.258 1.00 0.00 C ATOM 574 O GLY A 546 5.729 -9.888 8.256 1.00 0.00 O ATOM 0 H GLY A 546 7.734 -6.200 7.066 1.00 0.00 H new ATOM 0 HA2 GLY A 546 6.723 -8.046 6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 546 7.917 -8.918 7.281 1.00 0.00 H new ATOM 578 N LEU A 547 5.420 -7.802 9.037 1.00 0.00 N ATOM 579 CA LEU A 547 4.351 -8.191 9.953 1.00 0.00 C ATOM 580 C LEU A 547 3.013 -7.591 9.523 1.00 0.00 C ATOM 581 O LEU A 547 1.963 -7.942 10.063 1.00 0.00 O ATOM 582 CB LEU A 547 4.685 -7.754 11.382 1.00 0.00 C ATOM 583 CG LEU A 547 5.501 -6.465 11.498 1.00 0.00 C ATOM 584 CD1 LEU A 547 4.712 -5.284 10.959 1.00 0.00 C ATOM 585 CD2 LEU A 547 5.908 -6.224 12.943 1.00 0.00 C ATOM 0 H LEU A 547 5.650 -6.808 9.053 1.00 0.00 H new ATOM 0 HA LEU A 547 4.265 -9.277 9.925 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.753 -7.625 11.932 1.00 0.00 H new ATOM 0 HB3 LEU A 547 5.235 -8.558 11.871 1.00 0.00 H new ATOM 0 HG LEU A 547 6.405 -6.573 10.899 1.00 0.00 H new ATOM 0 HD11 LEU A 547 5.308 -4.376 11.050 1.00 0.00 H new ATOM 0 HD12 LEU A 547 4.470 -5.456 9.910 1.00 0.00 H new ATOM 0 HD13 LEU A 547 3.790 -5.171 11.530 1.00 0.00 H new ATOM 0 HD21 LEU A 547 6.488 -5.303 13.009 1.00 0.00 H new ATOM 0 HD22 LEU A 547 5.016 -6.136 13.563 1.00 0.00 H new ATOM 0 HD23 LEU A 547 6.513 -7.060 13.295 1.00 0.00 H new ATOM 597 N MET A 548 3.063 -6.685 8.551 1.00 0.00 N ATOM 598 CA MET A 548 1.869 -6.022 8.036 1.00 0.00 C ATOM 599 C MET A 548 2.269 -4.817 7.196 1.00 0.00 C ATOM 600 O MET A 548 1.590 -4.462 6.231 1.00 0.00 O ATOM 601 CB MET A 548 0.947 -5.580 9.178 1.00 0.00 C ATOM 602 CG MET A 548 1.687 -4.987 10.366 1.00 0.00 C ATOM 603 SD MET A 548 0.626 -3.958 11.399 1.00 0.00 S ATOM 604 CE MET A 548 0.802 -2.372 10.589 1.00 0.00 C ATOM 0 H MET A 548 3.929 -6.390 8.099 1.00 0.00 H new ATOM 0 HA MET A 548 1.324 -6.733 7.415 1.00 0.00 H new ATOM 0 HB2 MET A 548 0.239 -4.843 8.797 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.364 -6.437 9.515 1.00 0.00 H new ATOM 0 HG2 MET A 548 2.104 -5.793 10.969 1.00 0.00 H new ATOM 0 HG3 MET A 548 2.526 -4.391 10.006 1.00 0.00 H new ATOM 0 HE1 MET A 548 -0.156 -1.852 10.595 1.00 0.00 H new ATOM 0 HE2 MET A 548 1.543 -1.773 11.119 1.00 0.00 H new ATOM 0 HE3 MET A 548 1.126 -2.523 9.559 1.00 0.00 H new ATOM 614 N HIS A 549 3.385 -4.195 7.567 1.00 0.00 N ATOM 615 CA HIS A 549 3.889 -3.034 6.849 1.00 0.00 C ATOM 616 C HIS A 549 4.380 -3.427 5.457 1.00 0.00 C ATOM 617 O HIS A 549 4.481 -2.586 4.563 1.00 0.00 O ATOM 618 CB HIS A 549 5.015 -2.370 7.640 1.00 0.00 C ATOM 619 CG HIS A 549 4.510 -1.300 8.547 1.00 0.00 C ATOM 620 ND1 HIS A 549 3.185 -1.200 8.899 1.00 0.00 N ATOM 621 CD2 HIS A 549 5.143 -0.275 9.166 1.00 0.00 C ATOM 622 CE1 HIS A 549 3.018 -0.163 9.692 1.00 0.00 C ATOM 623 NE2 HIS A 549 4.191 0.417 9.874 1.00 0.00 N ATOM 0 H HIS A 549 3.957 -4.478 8.363 1.00 0.00 H new ATOM 0 HA HIS A 549 3.072 -2.322 6.734 1.00 0.00 H new ATOM 0 HB2 HIS A 549 5.538 -3.125 8.227 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.741 -1.944 6.948 1.00 0.00 H new ATOM 0 HD2 HIS A 549 6.197 -0.045 9.113 1.00 0.00 H new ATOM 0 HE1 HIS A 549 2.081 0.159 10.121 1.00 0.00 H new ATOM 0 HE2 HIS A 549 4.362 1.244 10.447 1.00 0.00 H new ATOM 632 N ASN A 550 4.681 -4.714 5.279 1.00 0.00 N ATOM 633 CA ASN A 550 5.157 -5.225 3.998 1.00 0.00 C ATOM 634 C ASN A 550 4.066 -5.160 2.924 1.00 0.00 C ATOM 635 O ASN A 550 4.324 -5.427 1.751 1.00 0.00 O ATOM 636 CB ASN A 550 5.646 -6.665 4.154 1.00 0.00 C ATOM 637 CG ASN A 550 4.570 -7.585 4.699 1.00 0.00 C ATOM 638 OD1 ASN A 550 3.537 -7.128 5.189 1.00 0.00 O ATOM 639 ND2 ASN A 550 4.809 -8.888 4.619 1.00 0.00 N ATOM 0 H ASN A 550 4.602 -5.421 6.010 1.00 0.00 H new ATOM 0 HA ASN A 550 5.984 -4.592 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 550 5.984 -7.038 3.187 1.00 0.00 H new ATOM 0 HB3 ASN A 550 6.508 -6.683 4.821 1.00 0.00 H new ATOM 0 HD21 ASN A 550 4.123 -9.555 4.972 1.00 0.00 H new ATOM 0 HD22 ASN A 550 5.679 -9.222 4.205 1.00 0.00 H new ATOM 646 N GLN A 551 2.850 -4.810 3.338 1.00 0.00 N ATOM 647 CA GLN A 551 1.711 -4.709 2.430 1.00 0.00 C ATOM 648 C GLN A 551 2.039 -3.895 1.179 1.00 0.00 C ATOM 649 O GLN A 551 3.165 -3.431 0.998 1.00 0.00 O ATOM 650 CB GLN A 551 0.542 -4.057 3.161 1.00 0.00 C ATOM 651 CG GLN A 551 0.919 -2.742 3.822 1.00 0.00 C ATOM 652 CD GLN A 551 0.696 -1.547 2.915 1.00 0.00 C ATOM 653 OE1 GLN A 551 -0.138 -1.588 2.010 1.00 0.00 O ATOM 654 NE2 GLN A 551 1.444 -0.476 3.152 1.00 0.00 N ATOM 0 H GLN A 551 2.628 -4.589 4.309 1.00 0.00 H new ATOM 0 HA GLN A 551 1.452 -5.718 2.110 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.270 -3.884 2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.165 -4.744 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 551 0.333 -2.616 4.733 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.967 -2.777 4.120 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.123 -0.486 3.913 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.340 0.357 2.573 1.00 0.00 H new ATOM 663 N ASP A 552 1.034 -3.722 0.324 1.00 0.00 N ATOM 664 CA ASP A 552 1.191 -2.963 -0.912 1.00 0.00 C ATOM 665 C ASP A 552 0.119 -1.882 -1.022 1.00 0.00 C ATOM 666 O ASP A 552 0.422 -0.722 -1.299 1.00 0.00 O ATOM 667 CB ASP A 552 1.117 -3.897 -2.121 1.00 0.00 C ATOM 668 CG ASP A 552 1.792 -3.313 -3.346 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.040 -3.314 -3.394 1.00 0.00 O ATOM 670 OD2 ASP A 552 1.073 -2.854 -4.259 1.00 0.00 O ATOM 0 H ASP A 552 0.097 -4.100 0.467 1.00 0.00 H new ATOM 0 HA ASP A 552 2.169 -2.482 -0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 552 1.586 -4.849 -1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.072 -4.107 -2.351 1.00 0.00 H new ATOM 675 N GLY A 553 -1.137 -2.266 -0.800 1.00 0.00 N ATOM 676 CA GLY A 553 -2.225 -1.309 -0.878 1.00 0.00 C ATOM 677 C GLY A 553 -3.201 -1.614 -1.998 1.00 0.00 C ATOM 678 O GLY A 553 -3.609 -0.713 -2.731 1.00 0.00 O ATOM 0 H GLY A 553 -1.418 -3.219 -0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.761 -1.298 0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.814 -0.310 -1.023 1.00 0.00 H new