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= -0.68 K(o=-0.68,f=-1.6!) USER MOD Single : A 516 HIS : no HD1:sc= -0.081 X(o=-0.081,f=-0.19) USER MOD Single : A 517 TYR OH : rot 150:sc= 0.0617 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= -0.384 K(o=-0.38,f=-1.8) 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 -175:sc= 0 (180deg=-0.0315) USER MOD Single : A 549 HIS : no HD1:sc= -6.06! C(o=-6.1!,f=-5.6!) USER MOD Single : A 550 ASN : amide:sc= -2.55! C(o=-2.6!,f=-6.6!) USER MOD Single : A 551 GLN : amide:sc= -3.86 K(o=-3.9,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 514 -3.799 -3.707 3.797 1.00 0.00 N ATOM 105 CA ASN A 514 -3.305 -3.355 5.124 1.00 0.00 C ATOM 106 C ASN A 514 -3.202 -1.850 5.297 1.00 0.00 C ATOM 107 O ASN A 514 -3.929 -1.246 6.086 1.00 0.00 O ATOM 108 CB ASN A 514 -1.923 -3.959 5.327 1.00 0.00 C ATOM 109 CG ASN A 514 -1.961 -5.272 6.084 1.00 0.00 C ATOM 110 OD1 ASN A 514 -1.912 -5.294 7.314 1.00 0.00 O ATOM 111 ND2 ASN A 514 -2.049 -6.376 5.352 1.00 0.00 N ATOM 0 HA ASN A 514 -4.011 -3.746 5.857 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -1.455 -4.118 4.356 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -1.298 -3.250 5.870 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -2.079 -7.288 5.807 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -2.087 -6.312 4.335 1.00 0.00 H new ATOM 118 N LEU A 515 -2.271 -1.266 4.548 1.00 0.00 N ATOM 119 CA LEU A 515 -2.008 0.165 4.572 1.00 0.00 C ATOM 120 C LEU A 515 -2.129 0.738 5.981 1.00 0.00 C ATOM 121 O LEU A 515 -2.757 1.773 6.196 1.00 0.00 O ATOM 122 CB LEU A 515 -2.957 0.859 3.608 1.00 0.00 C ATOM 123 CG LEU A 515 -4.418 0.893 4.051 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.807 2.280 4.544 1.00 0.00 C ATOM 125 CD2 LEU A 515 -5.330 0.455 2.915 1.00 0.00 C ATOM 0 H LEU A 515 -1.673 -1.781 3.901 1.00 0.00 H new ATOM 0 HA LEU A 515 -0.980 0.341 4.255 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -2.615 1.883 3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -2.898 0.359 2.641 1.00 0.00 H new ATOM 0 HG LEU A 515 -4.536 0.195 4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.852 2.276 4.853 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -4.179 2.554 5.391 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.669 3.004 3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -6.367 0.485 3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -5.202 1.127 2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -5.075 -0.561 2.615 1.00 0.00 H new ATOM 137 N HIS A 516 -1.517 0.048 6.937 1.00 0.00 N ATOM 138 CA HIS A 516 -1.549 0.475 8.328 1.00 0.00 C ATOM 139 C HIS A 516 -0.327 1.322 8.687 1.00 0.00 C ATOM 140 O HIS A 516 -0.273 1.904 9.771 1.00 0.00 O ATOM 141 CB HIS A 516 -1.626 -0.742 9.251 1.00 0.00 C ATOM 142 CG HIS A 516 -3.025 -1.124 9.620 1.00 0.00 C ATOM 143 ND1 HIS A 516 -3.941 -0.228 10.133 1.00 0.00 N ATOM 144 CD2 HIS A 516 -3.668 -2.315 9.550 1.00 0.00 C ATOM 145 CE1 HIS A 516 -5.084 -0.851 10.361 1.00 0.00 C ATOM 146 NE2 HIS A 516 -4.944 -2.117 10.015 1.00 0.00 N ATOM 0 H HIS A 516 -0.992 -0.811 6.772 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.437 1.092 8.463 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.143 -1.589 8.763 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -1.063 -0.534 10.161 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -3.253 -3.247 9.194 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -5.980 -0.401 10.762 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -5.668 -2.833 10.082 1.00 0.00 H new ATOM 155 N TYR A 517 0.653 1.396 7.787 1.00 0.00 N ATOM 156 CA TYR A 517 1.852 2.183 8.050 1.00 0.00 C ATOM 157 C TYR A 517 1.738 3.570 7.420 1.00 0.00 C ATOM 158 O TYR A 517 2.358 4.525 7.887 1.00 0.00 O ATOM 159 CB TYR A 517 3.110 1.446 7.544 1.00 0.00 C ATOM 160 CG TYR A 517 3.440 1.674 6.080 1.00 0.00 C ATOM 161 CD1 TYR A 517 3.775 2.937 5.609 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.413 0.623 5.169 1.00 0.00 C ATOM 163 CE1 TYR A 517 4.070 3.150 4.281 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.709 0.829 3.836 1.00 0.00 C ATOM 165 CZ TYR A 517 4.036 2.093 3.396 1.00 0.00 C ATOM 166 OH TYR A 517 4.332 2.302 2.068 1.00 0.00 O ATOM 0 H TYR A 517 0.640 0.926 6.882 1.00 0.00 H new ATOM 0 HA TYR A 517 1.948 2.311 9.128 1.00 0.00 H new ATOM 0 HB2 TYR A 517 3.963 1.758 8.146 1.00 0.00 H new ATOM 0 HB3 TYR A 517 2.978 0.377 7.709 1.00 0.00 H new ATOM 0 HD1 TYR A 517 3.805 3.768 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.157 -0.369 5.510 1.00 0.00 H new ATOM 0 HE1 TYR A 517 4.327 4.140 3.934 1.00 0.00 H new ATOM 0 HE2 TYR A 517 3.684 0.003 3.141 1.00 0.00 H new ATOM 0 HH TYR A 517 4.725 1.489 1.689 1.00 0.00 H new ATOM 176 N TRP A 518 0.944 3.670 6.359 1.00 0.00 N ATOM 177 CA TRP A 518 0.748 4.929 5.665 1.00 0.00 C ATOM 178 C TRP A 518 -0.685 5.405 5.823 1.00 0.00 C ATOM 179 O TRP A 518 -1.630 4.670 5.537 1.00 0.00 O ATOM 180 CB TRP A 518 1.082 4.781 4.185 1.00 0.00 C ATOM 181 CG TRP A 518 1.638 6.033 3.577 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.064 6.789 2.597 1.00 0.00 C ATOM 183 CD2 TRP A 518 2.873 6.676 3.910 1.00 0.00 C ATOM 184 NE1 TRP A 518 1.869 7.862 2.296 1.00 0.00 N ATOM 185 CE2 TRP A 518 2.985 7.815 3.089 1.00 0.00 C ATOM 186 CE3 TRP A 518 3.896 6.400 4.821 1.00 0.00 C ATOM 187 CZ2 TRP A 518 4.079 8.674 3.154 1.00 0.00 C ATOM 188 CZ3 TRP A 518 4.980 7.254 4.884 1.00 0.00 C ATOM 189 CH2 TRP A 518 5.065 8.381 4.055 1.00 0.00 C ATOM 0 H TRP A 518 0.425 2.887 5.962 1.00 0.00 H new ATOM 0 HA TRP A 518 1.417 5.668 6.106 1.00 0.00 H new ATOM 0 HB2 TRP A 518 1.803 3.973 4.061 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.182 4.490 3.643 1.00 0.00 H new ATOM 0 HD1 TRP A 518 0.116 6.576 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 518 1.668 8.577 1.596 1.00 0.00 H new ATOM 0 HE3 TRP A 518 3.840 5.534 5.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 4.146 9.542 2.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 5.776 7.050 5.585 1.00 0.00 H new ATOM 0 HH2 TRP A 518 5.925 9.030 4.129 1.00 0.00 H new ATOM 200 N THR A 519 -0.822 6.642 6.279 1.00 0.00 N ATOM 201 CA THR A 519 -2.121 7.285 6.495 1.00 0.00 C ATOM 202 C THR A 519 -3.259 6.581 5.750 1.00 0.00 C ATOM 203 O THR A 519 -4.240 6.156 6.361 1.00 0.00 O ATOM 204 CB THR A 519 -2.041 8.745 6.056 1.00 0.00 C ATOM 205 OG1 THR A 519 -3.333 9.317 5.962 1.00 0.00 O ATOM 206 CG2 THR A 519 -1.353 8.927 4.720 1.00 0.00 C ATOM 0 H THR A 519 -0.029 7.238 6.514 1.00 0.00 H new ATOM 0 HA THR A 519 -2.347 7.218 7.559 1.00 0.00 H new ATOM 0 HB THR A 519 -1.450 9.246 6.823 1.00 0.00 H new ATOM 0 HG1 THR A 519 -3.257 10.253 5.681 1.00 0.00 H new ATOM 0 HG21 THR A 519 -1.328 9.986 4.465 1.00 0.00 H new ATOM 0 HG22 THR A 519 -0.334 8.545 4.780 1.00 0.00 H new ATOM 0 HG23 THR A 519 -1.900 8.381 3.952 1.00 0.00 H new ATOM 214 N THR A 520 -3.121 6.455 4.430 1.00 0.00 N ATOM 215 CA THR A 520 -4.140 5.800 3.612 1.00 0.00 C ATOM 216 C THR A 520 -3.749 5.796 2.136 1.00 0.00 C ATOM 217 O THR A 520 -3.859 4.774 1.458 1.00 0.00 O ATOM 218 CB THR A 520 -5.501 6.492 3.788 1.00 0.00 C ATOM 219 OG1 THR A 520 -6.557 5.596 3.495 1.00 0.00 O ATOM 220 CG2 THR A 520 -5.683 7.715 2.910 1.00 0.00 C ATOM 0 H THR A 520 -2.315 6.797 3.906 1.00 0.00 H new ATOM 0 HA THR A 520 -4.218 4.767 3.949 1.00 0.00 H new ATOM 0 HB THR A 520 -5.524 6.812 4.830 1.00 0.00 H new ATOM 0 HG1 THR A 520 -7.416 6.053 3.614 1.00 0.00 H new ATOM 0 HG21 THR A 520 -6.667 8.149 3.090 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.913 8.450 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.600 7.426 1.862 1.00 0.00 H new ATOM 228 N GLN A 521 -3.313 6.955 1.645 1.00 0.00 N ATOM 229 CA GLN A 521 -2.924 7.106 0.245 1.00 0.00 C ATOM 230 C GLN A 521 -2.095 5.926 -0.243 1.00 0.00 C ATOM 231 O GLN A 521 -1.459 5.227 0.547 1.00 0.00 O ATOM 232 CB GLN A 521 -2.133 8.398 0.049 1.00 0.00 C ATOM 233 CG GLN A 521 -0.890 8.486 0.917 1.00 0.00 C ATOM 234 CD GLN A 521 -0.367 9.904 1.045 1.00 0.00 C ATOM 235 OE1 GLN A 521 -0.707 10.621 1.986 1.00 0.00 O ATOM 236 NE2 GLN A 521 0.464 10.315 0.095 1.00 0.00 N ATOM 0 H GLN A 521 -3.220 7.806 2.199 1.00 0.00 H new ATOM 0 HA GLN A 521 -3.842 7.144 -0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.842 8.481 -0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -2.780 9.247 0.268 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -1.116 8.095 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -0.111 7.852 0.494 1.00 0.00 H new ATOM 0 HE21 GLN A 521 0.719 9.686 -0.667 1.00 0.00 H new ATOM 0 HE22 GLN A 521 0.848 11.259 0.127 1.00 0.00 H new ATOM 245 N ASP A 522 -2.109 5.715 -1.554 1.00 0.00 N ATOM 246 CA ASP A 522 -1.363 4.625 -2.169 1.00 0.00 C ATOM 247 C ASP A 522 0.076 4.586 -1.664 1.00 0.00 C ATOM 248 O ASP A 522 0.956 5.253 -2.207 1.00 0.00 O ATOM 249 CB ASP A 522 -1.379 4.764 -3.692 1.00 0.00 C ATOM 250 CG ASP A 522 -2.736 4.446 -4.288 1.00 0.00 C ATOM 251 OD1 ASP A 522 -3.390 3.499 -3.804 1.00 0.00 O ATOM 252 OD2 ASP A 522 -3.144 5.145 -5.239 1.00 0.00 O ATOM 0 H ASP A 522 -2.633 6.289 -2.215 1.00 0.00 H new ATOM 0 HA ASP A 522 -1.847 3.689 -1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 522 -1.095 5.781 -3.964 1.00 0.00 H new ATOM 0 HB3 ASP A 522 -0.631 4.098 -4.123 1.00 0.00 H new ATOM 257 N GLU A 523 0.302 3.794 -0.624 1.00 0.00 N ATOM 258 CA GLU A 523 1.630 3.653 -0.041 1.00 0.00 C ATOM 259 C GLU A 523 2.339 2.450 -0.639 1.00 0.00 C ATOM 260 O GLU A 523 2.711 1.507 0.058 1.00 0.00 O ATOM 261 CB GLU A 523 1.528 3.524 1.476 1.00 0.00 C ATOM 262 CG GLU A 523 0.816 2.265 1.961 1.00 0.00 C ATOM 263 CD GLU A 523 -0.695 2.393 1.932 1.00 0.00 C ATOM 264 OE1 GLU A 523 -1.213 3.443 2.365 1.00 0.00 O ATOM 265 OE2 GLU A 523 -1.360 1.441 1.472 1.00 0.00 O ATOM 0 H GLU A 523 -0.420 3.238 -0.166 1.00 0.00 H new ATOM 0 HA GLU A 523 2.214 4.544 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 523 2.533 3.542 1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 523 1.003 4.396 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 523 1.116 1.422 1.339 1.00 0.00 H new ATOM 0 HG3 GLU A 523 1.137 2.041 2.978 1.00 0.00 H new ATOM 272 N GLY A 524 2.493 2.492 -1.949 1.00 0.00 N ATOM 273 CA GLY A 524 3.119 1.405 -2.668 1.00 0.00 C ATOM 274 C GLY A 524 2.095 0.643 -3.481 1.00 0.00 C ATOM 275 O GLY A 524 2.363 -0.454 -3.969 1.00 0.00 O ATOM 0 H GLY A 524 2.192 3.270 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.895 1.796 -3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 524 3.608 0.731 -1.965 1.00 0.00 H new ATOM 279 N ALA A 525 0.908 1.237 -3.610 1.00 0.00 N ATOM 280 CA ALA A 525 -0.192 0.637 -4.352 1.00 0.00 C ATOM 281 C ALA A 525 0.102 0.569 -5.851 1.00 0.00 C ATOM 282 O ALA A 525 -0.653 1.101 -6.666 1.00 0.00 O ATOM 283 CB ALA A 525 -1.470 1.425 -4.101 1.00 0.00 C ATOM 0 H ALA A 525 0.686 2.145 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 525 -0.317 -0.386 -3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -2.291 0.973 -4.658 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -1.703 1.411 -3.036 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -1.333 2.455 -4.429 1.00 0.00 H new ATOM 289 N ALA A 526 1.198 -0.092 -6.209 1.00 0.00 N ATOM 290 CA ALA A 526 1.586 -0.235 -7.606 1.00 0.00 C ATOM 291 C ALA A 526 1.762 1.117 -8.272 1.00 0.00 C ATOM 292 O ALA A 526 0.848 1.638 -8.912 1.00 0.00 O ATOM 293 CB ALA A 526 0.570 -1.075 -8.361 1.00 0.00 C ATOM 0 H ALA A 526 1.834 -0.538 -5.548 1.00 0.00 H new ATOM 0 HA ALA A 526 2.548 -0.747 -7.633 1.00 0.00 H new ATOM 0 HB1 ALA A 526 0.878 -1.170 -9.402 1.00 0.00 H new ATOM 0 HB2 ALA A 526 0.509 -2.065 -7.909 1.00 0.00 H new ATOM 0 HB3 ALA A 526 -0.407 -0.594 -8.314 1.00 0.00 H new ATOM 299 N ILE A 527 2.944 1.681 -8.101 1.00 0.00 N ATOM 300 CA ILE A 527 3.269 2.972 -8.658 1.00 0.00 C ATOM 301 C ILE A 527 4.746 3.282 -8.449 1.00 0.00 C ATOM 302 O ILE A 527 5.462 3.617 -9.393 1.00 0.00 O ATOM 303 CB ILE A 527 2.403 4.053 -8.007 1.00 0.00 C ATOM 304 CG1 ILE A 527 2.797 5.450 -8.494 1.00 0.00 C ATOM 305 CG2 ILE A 527 2.502 3.950 -6.499 1.00 0.00 C ATOM 306 CD1 ILE A 527 1.697 6.477 -8.337 1.00 0.00 C ATOM 0 H ILE A 527 3.703 1.253 -7.571 1.00 0.00 H new ATOM 0 HA ILE A 527 3.068 2.955 -9.729 1.00 0.00 H new ATOM 0 HB ILE A 527 1.366 3.892 -8.301 1.00 0.00 H new ATOM 0 HG12 ILE A 527 3.676 5.784 -7.943 1.00 0.00 H new ATOM 0 HG13 ILE A 527 3.082 5.393 -9.544 1.00 0.00 H new ATOM 0 HG21 ILE A 527 1.884 4.722 -6.040 1.00 0.00 H new ATOM 0 HG22 ILE A 527 2.155 2.968 -6.178 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.539 4.086 -6.192 1.00 0.00 H new ATOM 0 HD11 ILE A 527 2.046 7.443 -8.702 1.00 0.00 H new ATOM 0 HD12 ILE A 527 0.824 6.166 -8.911 1.00 0.00 H new ATOM 0 HD13 ILE A 527 1.427 6.563 -7.284 1.00 0.00 H new ATOM 318 N GLY A 528 5.201 3.145 -7.206 1.00 0.00 N ATOM 319 CA GLY A 528 6.595 3.392 -6.881 1.00 0.00 C ATOM 320 C GLY A 528 7.052 4.825 -7.133 1.00 0.00 C ATOM 321 O GLY A 528 8.076 5.249 -6.596 1.00 0.00 O ATOM 0 H GLY A 528 4.624 2.865 -6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 528 6.760 3.149 -5.831 1.00 0.00 H new ATOM 0 HA3 GLY A 528 7.218 2.716 -7.466 1.00 0.00 H new ATOM 325 N ALA A 529 6.304 5.578 -7.944 1.00 0.00 N ATOM 326 CA ALA A 529 6.652 6.964 -8.253 1.00 0.00 C ATOM 327 C ALA A 529 8.145 7.117 -8.538 1.00 0.00 C ATOM 328 O ALA A 529 8.744 8.145 -8.223 1.00 0.00 O ATOM 329 CB ALA A 529 6.234 7.875 -7.109 1.00 0.00 C ATOM 0 H ALA A 529 5.452 5.249 -8.398 1.00 0.00 H new ATOM 0 HA ALA A 529 6.113 7.253 -9.155 1.00 0.00 H new ATOM 0 HB1 ALA A 529 6.498 8.905 -7.349 1.00 0.00 H new ATOM 0 HB2 ALA A 529 5.157 7.801 -6.960 1.00 0.00 H new ATOM 0 HB3 ALA A 529 6.748 7.572 -6.197 1.00 0.00 H new ATOM 335 N ALA A 530 8.738 6.080 -9.131 1.00 0.00 N ATOM 336 CA ALA A 530 10.161 6.074 -9.456 1.00 0.00 C ATOM 337 C ALA A 530 10.601 4.658 -9.789 1.00 0.00 C ATOM 338 O ALA A 530 11.559 4.149 -9.210 1.00 0.00 O ATOM 339 CB ALA A 530 10.986 6.619 -8.293 1.00 0.00 C ATOM 0 H ALA A 530 8.247 5.226 -9.397 1.00 0.00 H new ATOM 0 HA ALA A 530 10.325 6.718 -10.320 1.00 0.00 H new ATOM 0 HB1 ALA A 530 12.043 6.605 -8.559 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.680 7.643 -8.078 1.00 0.00 H new ATOM 0 HB3 ALA A 530 10.825 5.999 -7.411 1.00 0.00 H new ATOM 345 N TRP A 531 9.870 4.021 -10.708 1.00 0.00 N ATOM 346 CA TRP A 531 10.144 2.642 -11.117 1.00 0.00 C ATOM 347 C TRP A 531 10.779 1.869 -9.994 1.00 0.00 C ATOM 348 O TRP A 531 11.764 1.151 -10.174 1.00 0.00 O ATOM 349 CB TRP A 531 11.032 2.589 -12.352 1.00 0.00 C ATOM 350 CG TRP A 531 12.056 3.679 -12.416 1.00 0.00 C ATOM 351 CD1 TRP A 531 12.969 3.995 -11.455 1.00 0.00 C ATOM 352 CD2 TRP A 531 12.278 4.591 -13.497 1.00 0.00 C ATOM 353 NE1 TRP A 531 13.744 5.051 -11.868 1.00 0.00 N ATOM 354 CE2 TRP A 531 13.340 5.434 -13.121 1.00 0.00 C ATOM 355 CE3 TRP A 531 11.682 4.777 -14.749 1.00 0.00 C ATOM 356 CZ2 TRP A 531 13.818 6.446 -13.949 1.00 0.00 C ATOM 357 CZ3 TRP A 531 12.158 5.782 -15.570 1.00 0.00 C ATOM 358 CH2 TRP A 531 13.217 6.605 -15.168 1.00 0.00 C ATOM 0 H TRP A 531 9.075 4.445 -11.187 1.00 0.00 H new ATOM 0 HA TRP A 531 9.188 2.183 -11.368 1.00 0.00 H new ATOM 0 HB2 TRP A 531 11.541 1.625 -12.379 1.00 0.00 H new ATOM 0 HB3 TRP A 531 10.403 2.643 -13.241 1.00 0.00 H new ATOM 0 HD1 TRP A 531 13.069 3.489 -10.506 1.00 0.00 H new ATOM 0 HE1 TRP A 531 14.497 5.480 -11.330 1.00 0.00 H new ATOM 0 HE3 TRP A 531 10.865 4.147 -15.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 14.634 7.083 -13.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 11.705 5.935 -16.538 1.00 0.00 H new ATOM 0 HH2 TRP A 531 13.566 7.381 -15.833 1.00 0.00 H new ATOM 369 N ILE A 532 10.211 2.047 -8.827 1.00 0.00 N ATOM 370 CA ILE A 532 10.699 1.412 -7.648 1.00 0.00 C ATOM 371 C ILE A 532 9.547 0.868 -6.807 1.00 0.00 C ATOM 372 O ILE A 532 9.703 0.650 -5.612 1.00 0.00 O ATOM 373 CB ILE A 532 11.500 2.438 -6.850 1.00 0.00 C ATOM 374 CG1 ILE A 532 12.228 1.780 -5.677 1.00 0.00 C ATOM 375 CG2 ILE A 532 10.564 3.542 -6.387 1.00 0.00 C ATOM 376 CD1 ILE A 532 13.255 2.675 -5.020 1.00 0.00 C ATOM 0 H ILE A 532 9.395 2.640 -8.677 1.00 0.00 H new ATOM 0 HA ILE A 532 11.333 0.569 -7.921 1.00 0.00 H new ATOM 0 HB ILE A 532 12.270 2.874 -7.486 1.00 0.00 H new ATOM 0 HG12 ILE A 532 11.494 1.475 -4.931 1.00 0.00 H new ATOM 0 HG13 ILE A 532 12.721 0.874 -6.029 1.00 0.00 H new ATOM 0 HG21 ILE A 532 11.127 4.280 -5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 532 10.111 4.022 -7.254 1.00 0.00 H new ATOM 0 HG23 ILE A 532 9.782 3.116 -5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 532 13.730 2.141 -4.197 1.00 0.00 H new ATOM 0 HD12 ILE A 532 14.011 2.960 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 532 12.765 3.570 -4.637 1.00 0.00 H new ATOM 388 N PRO A 533 8.365 0.622 -7.412 1.00 0.00 N ATOM 389 CA PRO A 533 7.230 0.088 -6.671 1.00 0.00 C ATOM 390 C PRO A 533 7.530 -1.317 -6.172 1.00 0.00 C ATOM 391 O PRO A 533 6.869 -1.837 -5.273 1.00 0.00 O ATOM 392 CB PRO A 533 6.093 0.067 -7.692 1.00 0.00 C ATOM 393 CG PRO A 533 6.768 0.054 -9.017 1.00 0.00 C ATOM 394 CD PRO A 533 8.048 0.810 -8.840 1.00 0.00 C ATOM 0 HA PRO A 533 6.989 0.681 -5.789 1.00 0.00 H new ATOM 0 HB2 PRO A 533 5.461 -0.812 -7.562 1.00 0.00 H new ATOM 0 HB3 PRO A 533 5.450 0.940 -7.585 1.00 0.00 H new ATOM 0 HG2 PRO A 533 6.961 -0.967 -9.346 1.00 0.00 H new ATOM 0 HG3 PRO A 533 6.142 0.521 -9.778 1.00 0.00 H new ATOM 0 HD2 PRO A 533 8.837 0.418 -9.481 1.00 0.00 H new ATOM 0 HD3 PRO A 533 7.929 1.864 -9.089 1.00 0.00 H new ATOM 402 N TYR A 534 8.551 -1.912 -6.776 1.00 0.00 N ATOM 403 CA TYR A 534 8.996 -3.246 -6.432 1.00 0.00 C ATOM 404 C TYR A 534 9.402 -3.305 -4.963 1.00 0.00 C ATOM 405 O TYR A 534 8.852 -4.085 -4.186 1.00 0.00 O ATOM 406 CB TYR A 534 10.173 -3.631 -7.335 1.00 0.00 C ATOM 407 CG TYR A 534 9.836 -3.613 -8.816 1.00 0.00 C ATOM 408 CD1 TYR A 534 9.872 -2.432 -9.566 1.00 0.00 C ATOM 409 CD2 TYR A 534 9.481 -4.788 -9.468 1.00 0.00 C ATOM 410 CE1 TYR A 534 9.561 -2.437 -10.913 1.00 0.00 C ATOM 411 CE2 TYR A 534 9.171 -4.794 -10.815 1.00 0.00 C ATOM 412 CZ TYR A 534 9.212 -3.618 -11.531 1.00 0.00 C ATOM 413 OH TYR A 534 8.904 -3.623 -12.872 1.00 0.00 O ATOM 0 H TYR A 534 9.093 -1.476 -7.522 1.00 0.00 H new ATOM 0 HA TYR A 534 8.181 -3.954 -6.585 1.00 0.00 H new ATOM 0 HB2 TYR A 534 11.000 -2.946 -7.151 1.00 0.00 H new ATOM 0 HB3 TYR A 534 10.518 -4.628 -7.062 1.00 0.00 H new ATOM 0 HD1 TYR A 534 10.146 -1.504 -9.086 1.00 0.00 H new ATOM 0 HD2 TYR A 534 9.447 -5.713 -8.912 1.00 0.00 H new ATOM 0 HE1 TYR A 534 9.592 -1.518 -11.479 1.00 0.00 H new ATOM 0 HE2 TYR A 534 8.898 -5.717 -11.304 1.00 0.00 H new ATOM 0 HH TYR A 534 8.681 -4.535 -13.153 1.00 0.00 H new ATOM 423 N PHE A 535 10.364 -2.465 -4.588 1.00 0.00 N ATOM 424 CA PHE A 535 10.837 -2.411 -3.208 1.00 0.00 C ATOM 425 C PHE A 535 10.886 -0.971 -2.692 1.00 0.00 C ATOM 426 O PHE A 535 11.493 -0.696 -1.657 1.00 0.00 O ATOM 427 CB PHE A 535 12.218 -3.056 -3.091 1.00 0.00 C ATOM 428 CG PHE A 535 13.132 -2.753 -4.246 1.00 0.00 C ATOM 429 CD1 PHE A 535 12.932 -3.353 -5.479 1.00 0.00 C ATOM 430 CD2 PHE A 535 14.189 -1.871 -4.097 1.00 0.00 C ATOM 431 CE1 PHE A 535 13.770 -3.077 -6.543 1.00 0.00 C ATOM 432 CE2 PHE A 535 15.031 -1.592 -5.157 1.00 0.00 C ATOM 433 CZ PHE A 535 14.822 -2.196 -6.381 1.00 0.00 C ATOM 0 H PHE A 535 10.830 -1.814 -5.220 1.00 0.00 H new ATOM 0 HA PHE A 535 10.130 -2.968 -2.593 1.00 0.00 H new ATOM 0 HB2 PHE A 535 12.690 -2.717 -2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 535 12.098 -4.136 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 535 12.112 -4.044 -5.610 1.00 0.00 H new ATOM 0 HD2 PHE A 535 14.357 -1.396 -3.142 1.00 0.00 H new ATOM 0 HE1 PHE A 535 13.603 -3.549 -7.500 1.00 0.00 H new ATOM 0 HE2 PHE A 535 15.852 -0.902 -5.028 1.00 0.00 H new ATOM 0 HZ PHE A 535 15.480 -1.980 -7.210 1.00 0.00 H new ATOM 443 N GLY A 536 10.243 -0.058 -3.416 1.00 0.00 N ATOM 444 CA GLY A 536 10.227 1.340 -3.014 1.00 0.00 C ATOM 445 C GLY A 536 9.513 1.545 -1.697 1.00 0.00 C ATOM 446 O GLY A 536 10.041 1.196 -0.649 1.00 0.00 O ATOM 0 H GLY A 536 9.732 -0.261 -4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 536 11.251 1.705 -2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 536 9.739 1.933 -3.787 1.00 0.00 H new ATOM 450 N PRO A 537 8.276 2.063 -1.718 1.00 0.00 N ATOM 451 CA PRO A 537 7.479 2.264 -0.508 1.00 0.00 C ATOM 452 C PRO A 537 6.795 0.970 -0.109 1.00 0.00 C ATOM 453 O PRO A 537 5.738 0.966 0.521 1.00 0.00 O ATOM 454 CB PRO A 537 6.450 3.277 -0.975 1.00 0.00 C ATOM 455 CG PRO A 537 6.179 2.827 -2.363 1.00 0.00 C ATOM 456 CD PRO A 537 7.519 2.441 -2.923 1.00 0.00 C ATOM 0 HA PRO A 537 8.059 2.585 0.358 1.00 0.00 H new ATOM 0 HB2 PRO A 537 5.552 3.260 -0.358 1.00 0.00 H new ATOM 0 HB3 PRO A 537 6.838 4.295 -0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 537 5.490 1.983 -2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 537 5.721 3.622 -2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 537 7.440 1.613 -3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 537 7.990 3.268 -3.454 1.00 0.00 H new ATOM 464 N ALA A 538 7.423 -0.124 -0.501 1.00 0.00 N ATOM 465 CA ALA A 538 6.935 -1.447 -0.233 1.00 0.00 C ATOM 466 C ALA A 538 8.021 -2.231 0.470 1.00 0.00 C ATOM 467 O ALA A 538 7.755 -3.216 1.157 1.00 0.00 O ATOM 468 CB ALA A 538 6.546 -2.126 -1.535 1.00 0.00 C ATOM 0 H ALA A 538 8.300 -0.108 -1.022 1.00 0.00 H new ATOM 0 HA ALA A 538 6.052 -1.399 0.405 1.00 0.00 H new ATOM 0 HB1 ALA A 538 6.176 -3.130 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 538 5.765 -1.547 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 538 7.417 -2.189 -2.187 1.00 0.00 H new ATOM 474 N ALA A 539 9.260 -1.776 0.283 1.00 0.00 N ATOM 475 CA ALA A 539 10.397 -2.431 0.899 1.00 0.00 C ATOM 476 C ALA A 539 11.586 -1.492 1.114 1.00 0.00 C ATOM 477 O ALA A 539 12.689 -1.953 1.405 1.00 0.00 O ATOM 478 CB ALA A 539 10.815 -3.635 0.078 1.00 0.00 C ATOM 0 H ALA A 539 9.493 -0.963 -0.287 1.00 0.00 H new ATOM 0 HA ALA A 539 10.076 -2.756 1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.670 -4.119 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 539 9.986 -4.340 0.019 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.090 -3.313 -0.926 1.00 0.00 H new ATOM 484 N GLU A 540 11.368 -0.181 1.012 1.00 0.00 N ATOM 485 CA GLU A 540 12.448 0.779 1.249 1.00 0.00 C ATOM 486 C GLU A 540 12.698 0.860 2.744 1.00 0.00 C ATOM 487 O GLU A 540 12.508 1.902 3.371 1.00 0.00 O ATOM 488 CB GLU A 540 12.083 2.160 0.721 1.00 0.00 C ATOM 489 CG GLU A 540 10.822 2.734 1.347 1.00 0.00 C ATOM 490 CD GLU A 540 11.098 3.931 2.235 1.00 0.00 C ATOM 491 OE1 GLU A 540 12.073 4.661 1.960 1.00 0.00 O ATOM 492 OE2 GLU A 540 10.342 4.137 3.206 1.00 0.00 O ATOM 0 H GLU A 540 10.469 0.237 0.771 1.00 0.00 H new ATOM 0 HA GLU A 540 13.343 0.444 0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 540 12.913 2.842 0.905 1.00 0.00 H new ATOM 0 HB3 GLU A 540 11.950 2.104 -0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 540 10.130 3.026 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 540 10.328 1.959 1.933 1.00 0.00 H new ATOM 499 N GLY A 541 13.059 -0.273 3.316 1.00 0.00 N ATOM 500 CA GLY A 541 13.256 -0.357 4.745 1.00 0.00 C ATOM 501 C GLY A 541 11.973 -0.812 5.417 1.00 0.00 C ATOM 502 O GLY A 541 11.943 -1.089 6.616 1.00 0.00 O ATOM 0 H GLY A 541 13.221 -1.145 2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 541 14.062 -1.056 4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 541 13.558 0.614 5.137 1.00 0.00 H new ATOM 506 N ILE A 542 10.909 -0.886 4.612 1.00 0.00 N ATOM 507 CA ILE A 542 9.598 -1.304 5.069 1.00 0.00 C ATOM 508 C ILE A 542 9.587 -2.791 5.428 1.00 0.00 C ATOM 509 O ILE A 542 9.019 -3.188 6.445 1.00 0.00 O ATOM 510 CB ILE A 542 8.540 -1.008 3.979 1.00 0.00 C ATOM 511 CG1 ILE A 542 7.793 0.274 4.319 1.00 0.00 C ATOM 512 CG2 ILE A 542 7.563 -2.161 3.815 1.00 0.00 C ATOM 513 CD1 ILE A 542 6.972 0.802 3.171 1.00 0.00 C ATOM 0 H ILE A 542 10.943 -0.654 3.619 1.00 0.00 H new ATOM 0 HA ILE A 542 9.353 -0.739 5.969 1.00 0.00 H new ATOM 0 HB ILE A 542 9.061 -0.883 3.030 1.00 0.00 H new ATOM 0 HG12 ILE A 542 7.139 0.091 5.172 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.511 1.035 4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.836 -1.915 3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 542 8.107 -3.061 3.529 1.00 0.00 H new ATOM 0 HG23 ILE A 542 7.044 -2.335 4.758 1.00 0.00 H new ATOM 0 HD11 ILE A 542 6.464 1.717 3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 542 7.625 1.015 2.325 1.00 0.00 H new ATOM 0 HD13 ILE A 542 6.232 0.057 2.880 1.00 0.00 H new ATOM 525 N TYR A 543 10.212 -3.606 4.577 1.00 0.00 N ATOM 526 CA TYR A 543 10.273 -5.053 4.790 1.00 0.00 C ATOM 527 C TYR A 543 10.586 -5.396 6.243 1.00 0.00 C ATOM 528 O TYR A 543 10.175 -6.444 6.745 1.00 0.00 O ATOM 529 CB TYR A 543 11.318 -5.685 3.875 1.00 0.00 C ATOM 530 CG TYR A 543 12.710 -5.163 4.113 1.00 0.00 C ATOM 531 CD1 TYR A 543 13.089 -3.921 3.635 1.00 0.00 C ATOM 532 CD2 TYR A 543 13.640 -5.911 4.816 1.00 0.00 C ATOM 533 CE1 TYR A 543 14.364 -3.433 3.848 1.00 0.00 C ATOM 534 CE2 TYR A 543 14.919 -5.434 5.036 1.00 0.00 C ATOM 535 CZ TYR A 543 15.275 -4.194 4.550 1.00 0.00 C ATOM 536 OH TYR A 543 16.547 -3.712 4.766 1.00 0.00 O ATOM 0 H TYR A 543 10.685 -3.287 3.731 1.00 0.00 H new ATOM 0 HA TYR A 543 9.290 -5.458 4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 543 11.313 -6.765 4.020 1.00 0.00 H new ATOM 0 HB3 TYR A 543 11.041 -5.501 2.837 1.00 0.00 H new ATOM 0 HD1 TYR A 543 12.376 -3.323 3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.362 -6.882 5.198 1.00 0.00 H new ATOM 0 HE1 TYR A 543 14.645 -2.462 3.467 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.634 -6.029 5.585 1.00 0.00 H new ATOM 0 HH TYR A 543 17.064 -4.369 5.277 1.00 0.00 H new ATOM 546 N ALA A 544 11.300 -4.501 6.924 1.00 0.00 N ATOM 547 CA ALA A 544 11.648 -4.705 8.328 1.00 0.00 C ATOM 548 C ALA A 544 10.408 -5.022 9.160 1.00 0.00 C ATOM 549 O ALA A 544 10.506 -5.556 10.266 1.00 0.00 O ATOM 550 CB ALA A 544 12.336 -3.471 8.876 1.00 0.00 C ATOM 0 H ALA A 544 11.648 -3.629 6.526 1.00 0.00 H new ATOM 0 HA ALA A 544 12.327 -5.555 8.390 1.00 0.00 H new ATOM 0 HB1 ALA A 544 12.592 -3.632 9.923 1.00 0.00 H new ATOM 0 HB2 ALA A 544 13.245 -3.278 8.306 1.00 0.00 H new ATOM 0 HB3 ALA A 544 11.667 -2.614 8.793 1.00 0.00 H new ATOM 556 N GLU A 545 9.244 -4.699 8.608 1.00 0.00 N ATOM 557 CA GLU A 545 7.972 -4.949 9.263 1.00 0.00 C ATOM 558 C GLU A 545 7.878 -6.412 9.653 1.00 0.00 C ATOM 559 O GLU A 545 7.512 -6.758 10.776 1.00 0.00 O ATOM 560 CB GLU A 545 6.830 -4.595 8.308 1.00 0.00 C ATOM 561 CG GLU A 545 7.046 -5.090 6.883 1.00 0.00 C ATOM 562 CD GLU A 545 6.421 -6.448 6.629 1.00 0.00 C ATOM 563 OE1 GLU A 545 5.178 -6.542 6.661 1.00 0.00 O ATOM 564 OE2 GLU A 545 7.175 -7.415 6.390 1.00 0.00 O ATOM 0 H GLU A 545 9.159 -4.256 7.693 1.00 0.00 H new ATOM 0 HA GLU A 545 7.898 -4.334 10.160 1.00 0.00 H new ATOM 0 HB2 GLU A 545 5.902 -5.018 8.693 1.00 0.00 H new ATOM 0 HB3 GLU A 545 6.704 -3.512 8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 545 6.626 -4.366 6.185 1.00 0.00 H new ATOM 0 HG3 GLU A 545 8.116 -5.144 6.681 1.00 0.00 H new ATOM 571 N GLY A 546 8.241 -7.260 8.707 1.00 0.00 N ATOM 572 CA GLY A 546 8.233 -8.687 8.931 1.00 0.00 C ATOM 573 C GLY A 546 6.924 -9.212 9.502 1.00 0.00 C ATOM 574 O GLY A 546 6.921 -10.215 10.217 1.00 0.00 O ATOM 0 H GLY A 546 8.545 -6.980 7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 546 8.437 -9.194 7.988 1.00 0.00 H new ATOM 0 HA3 GLY A 546 9.044 -8.943 9.612 1.00 0.00 H new ATOM 578 N LEU A 547 5.809 -8.550 9.194 1.00 0.00 N ATOM 579 CA LEU A 547 4.511 -8.991 9.699 1.00 0.00 C ATOM 580 C LEU A 547 3.387 -8.724 8.696 1.00 0.00 C ATOM 581 O LEU A 547 2.557 -9.599 8.444 1.00 0.00 O ATOM 582 CB LEU A 547 4.199 -8.332 11.050 1.00 0.00 C ATOM 583 CG LEU A 547 3.622 -6.915 10.990 1.00 0.00 C ATOM 584 CD1 LEU A 547 2.995 -6.542 12.324 1.00 0.00 C ATOM 585 CD2 LEU A 547 4.705 -5.922 10.612 1.00 0.00 C ATOM 0 H LEU A 547 5.778 -7.718 8.605 1.00 0.00 H new ATOM 0 HA LEU A 547 4.570 -10.070 9.843 1.00 0.00 H new ATOM 0 HB2 LEU A 547 3.494 -8.967 11.587 1.00 0.00 H new ATOM 0 HB3 LEU A 547 5.116 -8.305 11.638 1.00 0.00 H new ATOM 0 HG LEU A 547 2.845 -6.886 10.226 1.00 0.00 H new ATOM 0 HD11 LEU A 547 2.589 -5.532 12.266 1.00 0.00 H new ATOM 0 HD12 LEU A 547 2.193 -7.242 12.558 1.00 0.00 H new ATOM 0 HD13 LEU A 547 3.753 -6.584 13.107 1.00 0.00 H new ATOM 0 HD21 LEU A 547 4.281 -4.919 10.573 1.00 0.00 H new ATOM 0 HD22 LEU A 547 5.501 -5.951 11.356 1.00 0.00 H new ATOM 0 HD23 LEU A 547 5.112 -6.182 9.635 1.00 0.00 H new ATOM 597 N MET A 548 3.358 -7.522 8.126 1.00 0.00 N ATOM 598 CA MET A 548 2.320 -7.168 7.155 1.00 0.00 C ATOM 599 C MET A 548 2.506 -5.754 6.604 1.00 0.00 C ATOM 600 O MET A 548 2.048 -5.445 5.504 1.00 0.00 O ATOM 601 CB MET A 548 0.934 -7.289 7.793 1.00 0.00 C ATOM 602 CG MET A 548 0.701 -6.309 8.933 1.00 0.00 C ATOM 603 SD MET A 548 0.191 -7.119 10.461 1.00 0.00 S ATOM 604 CE MET A 548 -0.345 -5.710 11.428 1.00 0.00 C ATOM 0 H MET A 548 4.033 -6.781 8.316 1.00 0.00 H new ATOM 0 HA MET A 548 2.407 -7.867 6.323 1.00 0.00 H new ATOM 0 HB2 MET A 548 0.175 -7.129 7.027 1.00 0.00 H new ATOM 0 HB3 MET A 548 0.802 -8.305 8.165 1.00 0.00 H new ATOM 0 HG2 MET A 548 1.617 -5.746 9.114 1.00 0.00 H new ATOM 0 HG3 MET A 548 -0.062 -5.590 8.637 1.00 0.00 H new ATOM 0 HE1 MET A 548 -0.607 -6.038 12.434 1.00 0.00 H new ATOM 0 HE2 MET A 548 0.461 -4.978 11.483 1.00 0.00 H new ATOM 0 HE3 MET A 548 -1.216 -5.255 10.956 1.00 0.00 H new ATOM 614 N HIS A 549 3.169 -4.892 7.372 1.00 0.00 N ATOM 615 CA HIS A 549 3.399 -3.509 6.957 1.00 0.00 C ATOM 616 C HIS A 549 3.996 -3.421 5.548 1.00 0.00 C ATOM 617 O HIS A 549 3.939 -2.369 4.911 1.00 0.00 O ATOM 618 CB HIS A 549 4.311 -2.804 7.965 1.00 0.00 C ATOM 619 CG HIS A 549 3.604 -1.777 8.790 1.00 0.00 C ATOM 620 ND1 HIS A 549 2.231 -1.723 8.906 1.00 0.00 N ATOM 621 CD2 HIS A 549 4.083 -0.760 9.545 1.00 0.00 C ATOM 622 CE1 HIS A 549 1.897 -0.720 9.692 1.00 0.00 C ATOM 623 NE2 HIS A 549 3.000 -0.118 10.095 1.00 0.00 N ATOM 0 H HIS A 549 3.557 -5.127 8.286 1.00 0.00 H new ATOM 0 HA HIS A 549 2.431 -3.008 6.930 1.00 0.00 H new ATOM 0 HB2 HIS A 549 4.753 -3.549 8.627 1.00 0.00 H new ATOM 0 HB3 HIS A 549 5.131 -2.327 7.429 1.00 0.00 H new ATOM 0 HD2 HIS A 549 5.122 -0.502 9.688 1.00 0.00 H new ATOM 0 HE1 HIS A 549 0.890 -0.438 9.961 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.042 0.692 10.714 1.00 0.00 H new ATOM 632 N ASN A 550 4.565 -4.525 5.060 1.00 0.00 N ATOM 633 CA ASN A 550 5.162 -4.556 3.725 1.00 0.00 C ATOM 634 C ASN A 550 4.098 -4.680 2.629 1.00 0.00 C ATOM 635 O ASN A 550 4.422 -4.929 1.467 1.00 0.00 O ATOM 636 CB ASN A 550 6.153 -5.715 3.617 1.00 0.00 C ATOM 637 CG ASN A 550 5.494 -7.061 3.847 1.00 0.00 C ATOM 638 OD1 ASN A 550 4.308 -7.138 4.165 1.00 0.00 O ATOM 639 ND2 ASN A 550 6.263 -8.132 3.688 1.00 0.00 N ATOM 0 H ASN A 550 4.625 -5.407 5.569 1.00 0.00 H new ATOM 0 HA ASN A 550 5.686 -3.612 3.579 1.00 0.00 H new ATOM 0 HB2 ASN A 550 6.615 -5.704 2.630 1.00 0.00 H new ATOM 0 HB3 ASN A 550 6.952 -5.575 4.345 1.00 0.00 H new ATOM 0 HD21 ASN A 550 5.875 -9.064 3.830 1.00 0.00 H new ATOM 0 HD22 ASN A 550 7.242 -8.022 3.424 1.00 0.00 H new ATOM 646 N GLN A 551 2.832 -4.509 3.004 1.00 0.00 N ATOM 647 CA GLN A 551 1.719 -4.602 2.061 1.00 0.00 C ATOM 648 C GLN A 551 1.937 -3.715 0.836 1.00 0.00 C ATOM 649 O GLN A 551 2.995 -3.109 0.670 1.00 0.00 O ATOM 650 CB GLN A 551 0.429 -4.183 2.762 1.00 0.00 C ATOM 651 CG GLN A 551 0.485 -2.763 3.300 1.00 0.00 C ATOM 652 CD GLN A 551 0.014 -1.738 2.286 1.00 0.00 C ATOM 653 OE1 GLN A 551 -1.185 -1.500 2.138 1.00 0.00 O ATOM 654 NE2 GLN A 551 0.960 -1.125 1.583 1.00 0.00 N ATOM 0 H GLN A 551 2.550 -4.304 3.962 1.00 0.00 H new ATOM 0 HA GLN A 551 1.652 -5.635 1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -0.403 -4.269 2.063 1.00 0.00 H new ATOM 0 HB3 GLN A 551 0.228 -4.870 3.584 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -0.132 -2.693 4.196 1.00 0.00 H new ATOM 0 HG3 GLN A 551 1.507 -2.531 3.598 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.941 -1.355 1.740 1.00 0.00 H new ATOM 0 HE22 GLN A 551 0.705 -0.425 0.887 1.00 0.00 H new ATOM 663 N ASP A 552 0.915 -3.641 -0.017 1.00 0.00 N ATOM 664 CA ASP A 552 0.976 -2.826 -1.226 1.00 0.00 C ATOM 665 C ASP A 552 -0.011 -1.663 -1.146 1.00 0.00 C ATOM 666 O ASP A 552 0.388 -0.499 -1.168 1.00 0.00 O ATOM 667 CB ASP A 552 0.677 -3.680 -2.460 1.00 0.00 C ATOM 668 CG ASP A 552 1.851 -4.553 -2.858 1.00 0.00 C ATOM 669 OD1 ASP A 552 3.006 -4.097 -2.714 1.00 0.00 O ATOM 670 OD2 ASP A 552 1.618 -5.693 -3.313 1.00 0.00 O ATOM 0 H ASP A 552 0.033 -4.138 0.109 1.00 0.00 H new ATOM 0 HA ASP A 552 1.984 -2.421 -1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -0.190 -4.310 -2.261 1.00 0.00 H new ATOM 0 HB3 ASP A 552 0.413 -3.029 -3.293 1.00 0.00 H new ATOM 675 N GLY A 553 -1.299 -1.984 -1.049 1.00 0.00 N ATOM 676 CA GLY A 553 -2.314 -0.948 -0.962 1.00 0.00 C ATOM 677 C GLY A 553 -3.255 -0.939 -2.154 1.00 0.00 C ATOM 678 O GLY A 553 -3.569 0.123 -2.691 1.00 0.00 O ATOM 0 H GLY A 553 -1.657 -2.939 -1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -2.893 -1.090 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -1.827 0.024 -0.883 1.00 0.00 H new