USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.563 K(o=-0.56,f=-0.057) USER MOD Single : A 83 GLN : amide:sc=-0.00124 X(o=-0.0012,f=0) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 1.869 -9.293 1.545 1.00 0.00 N ATOM 197 CA GLY A 72 1.314 -8.308 0.634 1.00 0.00 C ATOM 198 C GLY A 72 1.523 -6.887 1.118 1.00 0.00 C ATOM 199 O GLY A 72 2.437 -6.616 1.897 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.774 -8.426 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.247 -8.493 0.510 1.00 0.00 H new ATOM 203 N TRP A 73 0.677 -5.976 0.649 1.00 0.00 N ATOM 204 CA TRP A 73 0.774 -4.571 1.031 1.00 0.00 C ATOM 205 C TRP A 73 -0.605 -3.920 1.060 1.00 0.00 C ATOM 206 O TRP A 73 -1.200 -3.747 2.124 1.00 0.00 O ATOM 207 CB TRP A 73 1.694 -3.813 0.064 1.00 0.00 C ATOM 208 CG TRP A 73 1.790 -4.444 -1.294 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.361 -5.646 -1.599 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.300 -3.907 -2.528 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.251 -5.893 -2.944 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.606 -4.839 -3.538 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.631 -2.730 -2.878 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.266 -4.630 -4.872 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.296 -2.524 -4.202 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.612 -3.470 -5.186 1.00 0.00 C ATOM 0 H TRP A 73 -0.084 -6.185 0.003 1.00 0.00 H new ATOM 0 HA TRP A 73 1.200 -4.523 2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.330 -2.791 -0.044 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.692 -3.752 0.498 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.831 -6.306 -0.885 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.593 -6.725 -3.424 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.381 -1.995 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.510 -5.358 -5.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.219 -1.617 -4.484 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.334 -3.280 -6.212 1.00 0.00 H new ATOM 227 N GLY A 74 -1.106 -3.564 -0.116 1.00 0.00 N ATOM 228 CA GLY A 74 -2.413 -2.937 -0.209 1.00 0.00 C ATOM 229 C GLY A 74 -3.416 -3.785 -0.972 1.00 0.00 C ATOM 230 O GLY A 74 -4.583 -3.413 -1.091 1.00 0.00 O ATOM 0 H GLY A 74 -0.631 -3.698 -1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.793 -2.747 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.313 -1.969 -0.700 1.00 0.00 H new ATOM 234 N GLN A 75 -2.963 -4.924 -1.488 1.00 0.00 N ATOM 235 CA GLN A 75 -3.834 -5.821 -2.241 1.00 0.00 C ATOM 236 C GLN A 75 -5.027 -6.261 -1.395 1.00 0.00 C ATOM 237 O GLN A 75 -4.955 -6.277 -0.167 1.00 0.00 O ATOM 238 CB GLN A 75 -3.048 -7.047 -2.713 1.00 0.00 C ATOM 239 CG GLN A 75 -2.594 -7.953 -1.581 1.00 0.00 C ATOM 240 CD GLN A 75 -1.897 -9.204 -2.077 1.00 0.00 C ATOM 241 OE1 GLN A 75 -2.523 -10.252 -2.244 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.595 -9.101 -2.317 1.00 0.00 N ATOM 0 H GLN A 75 -2.000 -5.247 -1.399 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.209 -5.280 -3.110 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.668 -7.622 -3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.174 -6.714 -3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.919 -7.401 -0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.458 -8.237 -0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.117 -8.213 -2.165 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.073 -9.910 -2.654 1.00 0.00 H new ATOM 251 N PRO A 76 -6.146 -6.624 -2.045 1.00 0.00 N ATOM 252 CA PRO A 76 -7.356 -7.065 -1.346 1.00 0.00 C ATOM 253 C PRO A 76 -7.152 -8.387 -0.615 1.00 0.00 C ATOM 254 O PRO A 76 -6.311 -9.199 -1.002 1.00 0.00 O ATOM 255 CB PRO A 76 -8.384 -7.229 -2.468 1.00 0.00 C ATOM 256 CG PRO A 76 -7.578 -7.428 -3.703 1.00 0.00 C ATOM 257 CD PRO A 76 -6.317 -6.634 -3.509 1.00 0.00 C ATOM 0 HA PRO A 76 -7.659 -6.355 -0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -9.038 -8.081 -2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.022 -6.349 -2.551 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.354 -8.484 -3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.122 -7.086 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.468 -7.098 -4.010 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.411 -5.625 -3.910 1.00 0.00 H new ATOM 265 N HIS A 77 -7.929 -8.599 0.442 1.00 0.00 N ATOM 266 CA HIS A 77 -7.836 -9.824 1.227 1.00 0.00 C ATOM 267 C HIS A 77 -8.946 -10.798 0.844 1.00 0.00 C ATOM 268 O HIS A 77 -8.772 -12.015 0.926 1.00 0.00 O ATOM 269 CB HIS A 77 -7.913 -9.506 2.721 1.00 0.00 C ATOM 270 CG HIS A 77 -7.753 -10.708 3.597 1.00 0.00 C ATOM 271 ND1 HIS A 77 -8.177 -10.746 4.909 1.00 0.00 N ATOM 272 CD2 HIS A 77 -7.212 -11.925 3.345 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.904 -11.931 5.425 1.00 0.00 C ATOM 274 NE2 HIS A 77 -7.319 -12.665 4.496 1.00 0.00 N ATOM 0 H HIS A 77 -8.631 -7.938 0.775 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.875 -10.292 1.013 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -7.139 -8.780 2.970 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -8.873 -9.036 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -6.777 -12.252 2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -8.122 -12.246 6.435 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.999 -13.626 4.615 1.00 0.00 H new ATOM 283 N GLY A 78 -10.084 -10.255 0.426 1.00 0.00 N ATOM 284 CA GLY A 78 -11.205 -11.090 0.037 1.00 0.00 C ATOM 285 C GLY A 78 -12.082 -10.432 -1.010 1.00 0.00 C ATOM 286 O GLY A 78 -13.278 -10.715 -1.094 1.00 0.00 O ATOM 0 H GLY A 78 -10.250 -9.252 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -10.831 -12.038 -0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -11.805 -11.320 0.917 1.00 0.00 H new ATOM 290 N GLY A 79 -11.488 -9.553 -1.810 1.00 0.00 N ATOM 291 CA GLY A 79 -12.239 -8.866 -2.845 1.00 0.00 C ATOM 292 C GLY A 79 -11.494 -7.672 -3.408 1.00 0.00 C ATOM 293 O GLY A 79 -10.498 -7.830 -4.114 1.00 0.00 O ATOM 0 H GLY A 79 -10.500 -9.304 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -12.462 -9.564 -3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -13.194 -8.535 -2.437 1.00 0.00 H new ATOM 297 N GLY A 80 -11.978 -6.474 -3.096 1.00 0.00 N ATOM 298 CA GLY A 80 -11.341 -5.264 -3.584 1.00 0.00 C ATOM 299 C GLY A 80 -10.943 -4.325 -2.463 1.00 0.00 C ATOM 300 O GLY A 80 -10.794 -4.745 -1.315 1.00 0.00 O ATOM 0 H GLY A 80 -12.801 -6.319 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.456 -5.531 -4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.020 -4.748 -4.262 1.00 0.00 H new ATOM 304 N TRP A 81 -10.764 -3.053 -2.798 1.00 0.00 N ATOM 305 CA TRP A 81 -10.372 -2.048 -1.815 1.00 0.00 C ATOM 306 C TRP A 81 -10.974 -0.690 -2.157 1.00 0.00 C ATOM 307 O TRP A 81 -11.970 -0.272 -1.567 1.00 0.00 O ATOM 308 CB TRP A 81 -8.843 -1.940 -1.736 1.00 0.00 C ATOM 309 CG TRP A 81 -8.145 -2.364 -2.995 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.101 -3.625 -3.520 1.00 0.00 C ATOM 311 CD2 TRP A 81 -7.394 -1.533 -3.886 1.00 0.00 C ATOM 312 NE1 TRP A 81 -7.374 -3.626 -4.683 1.00 0.00 N ATOM 313 CE2 TRP A 81 -6.927 -2.354 -4.930 1.00 0.00 C ATOM 314 CE3 TRP A 81 -7.072 -0.173 -3.904 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -6.156 -1.860 -5.979 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -6.307 0.317 -4.946 1.00 0.00 C ATOM 317 CH2 TRP A 81 -5.857 -0.525 -5.971 1.00 0.00 C ATOM 0 H TRP A 81 -10.884 -2.692 -3.744 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.754 -2.361 -0.843 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -8.571 -0.909 -1.509 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.486 -2.553 -0.908 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.570 -4.494 -3.083 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -7.195 -4.441 -5.269 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -7.415 0.483 -3.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -5.807 -2.507 -6.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -6.052 1.366 -4.970 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -5.262 -0.112 -6.772 1.00 0.00 H new ATOM 328 N GLY A 82 -10.364 -0.007 -3.117 1.00 0.00 N ATOM 329 CA GLY A 82 -10.849 1.297 -3.529 1.00 0.00 C ATOM 330 C GLY A 82 -11.423 1.288 -4.934 1.00 0.00 C ATOM 331 O GLY A 82 -12.121 2.221 -5.330 1.00 0.00 O ATOM 0 H GLY A 82 -9.539 -0.334 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -11.614 1.634 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -10.032 2.017 -3.479 1.00 0.00 H new ATOM 335 N GLN A 83 -11.131 0.232 -5.690 1.00 0.00 N ATOM 336 CA GLN A 83 -11.625 0.109 -7.057 1.00 0.00 C ATOM 337 C GLN A 83 -13.149 0.203 -7.099 1.00 0.00 C ATOM 338 O GLN A 83 -13.825 -0.106 -6.118 1.00 0.00 O ATOM 339 CB GLN A 83 -11.165 -1.217 -7.668 1.00 0.00 C ATOM 340 CG GLN A 83 -11.784 -2.438 -7.006 1.00 0.00 C ATOM 341 CD GLN A 83 -11.150 -3.735 -7.470 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.361 -4.174 -8.600 1.00 0.00 O ATOM 343 NE2 GLN A 83 -10.367 -4.357 -6.595 1.00 0.00 N ATOM 0 H GLN A 83 -10.555 -0.550 -5.378 1.00 0.00 H new ATOM 0 HA GLN A 83 -11.215 0.933 -7.641 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -11.413 -1.224 -8.729 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -10.080 -1.285 -7.594 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -11.679 -2.353 -5.924 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -12.852 -2.462 -7.222 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -10.220 -3.957 -5.668 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -9.913 -5.234 -6.850 1.00 0.00 H new ATOM 352 N PRO A 84 -13.711 0.631 -8.242 1.00 0.00 N ATOM 353 CA PRO A 84 -15.162 0.763 -8.408 1.00 0.00 C ATOM 354 C PRO A 84 -15.871 -0.587 -8.393 1.00 0.00 C ATOM 355 O PRO A 84 -15.231 -1.637 -8.451 1.00 0.00 O ATOM 356 CB PRO A 84 -15.309 1.428 -9.779 1.00 0.00 C ATOM 357 CG PRO A 84 -14.056 1.085 -10.506 1.00 0.00 C ATOM 358 CD PRO A 84 -12.978 1.018 -9.462 1.00 0.00 C ATOM 0 HA PRO A 84 -15.613 1.332 -7.595 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -16.187 1.056 -10.307 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -15.428 2.507 -9.684 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -14.155 0.132 -11.027 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -13.823 1.837 -11.260 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -12.213 0.286 -9.721 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -12.474 1.977 -9.342 1.00 0.00 H new ATOM 366 N HIS A 85 -17.198 -0.552 -8.314 1.00 0.00 N ATOM 367 CA HIS A 85 -17.995 -1.773 -8.292 1.00 0.00 C ATOM 368 C HIS A 85 -18.781 -1.933 -9.589 1.00 0.00 C ATOM 369 O HIS A 85 -19.036 -3.051 -10.038 1.00 0.00 O ATOM 370 CB HIS A 85 -18.953 -1.759 -7.100 1.00 0.00 C ATOM 371 CG HIS A 85 -18.378 -2.377 -5.863 1.00 0.00 C ATOM 372 ND1 HIS A 85 -18.840 -3.562 -5.329 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.372 -1.968 -5.054 1.00 0.00 C ATOM 374 CE1 HIS A 85 -18.143 -3.854 -4.245 1.00 0.00 C ATOM 375 NE2 HIS A 85 -17.247 -2.904 -4.056 1.00 0.00 N ATOM 0 H HIS A 85 -17.743 0.309 -8.264 1.00 0.00 H new ATOM 0 HA HIS A 85 -17.315 -2.620 -8.194 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.236 -0.729 -6.884 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.865 -2.290 -7.371 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.779 -1.073 -5.171 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -18.283 -4.723 -3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.571 -2.870 -3.293 1.00 0.00 H new ATOM 384 N GLY A 86 -19.162 -0.810 -10.187 1.00 0.00 N ATOM 385 CA GLY A 86 -19.914 -0.848 -11.427 1.00 0.00 C ATOM 386 C GLY A 86 -19.421 0.170 -12.438 1.00 0.00 C ATOM 387 O GLY A 86 -20.187 0.639 -13.280 1.00 0.00 O ATOM 0 H GLY A 86 -18.963 0.126 -9.835 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -19.846 -1.846 -11.859 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -20.967 -0.664 -11.215 1.00 0.00 H new ATOM 391 N GLY A 87 -18.140 0.512 -12.353 1.00 0.00 N ATOM 392 CA GLY A 87 -17.568 1.477 -13.274 1.00 0.00 C ATOM 393 C GLY A 87 -17.337 2.829 -12.627 1.00 0.00 C ATOM 394 O GLY A 87 -18.260 3.634 -12.509 1.00 0.00 O ATOM 0 H GLY A 87 -17.488 0.139 -11.663 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -16.622 1.094 -13.656 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -18.232 1.596 -14.130 1.00 0.00 H new ATOM 398 N GLY A 88 -16.100 3.077 -12.207 1.00 0.00 N ATOM 399 CA GLY A 88 -15.771 4.342 -11.575 1.00 0.00 C ATOM 400 C GLY A 88 -16.592 4.598 -10.327 1.00 0.00 C ATOM 401 O GLY A 88 -17.301 3.713 -9.847 1.00 0.00 O ATOM 0 H GLY A 88 -15.320 2.425 -12.293 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -14.712 4.351 -11.318 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -15.933 5.153 -12.285 1.00 0.00 H new ATOM 405 N TRP A 89 -16.490 5.811 -9.796 1.00 0.00 N ATOM 406 CA TRP A 89 -17.220 6.186 -8.590 1.00 0.00 C ATOM 407 C TRP A 89 -17.589 7.665 -8.616 1.00 0.00 C ATOM 408 O TRP A 89 -18.731 8.027 -8.895 1.00 0.00 O ATOM 409 CB TRP A 89 -16.389 5.873 -7.337 1.00 0.00 C ATOM 410 CG TRP A 89 -14.908 5.875 -7.582 1.00 0.00 C ATOM 411 CD1 TRP A 89 -14.206 5.001 -8.362 1.00 0.00 C ATOM 412 CD2 TRP A 89 -13.948 6.792 -7.044 1.00 0.00 C ATOM 413 NE1 TRP A 89 -12.872 5.322 -8.347 1.00 0.00 N ATOM 414 CE2 TRP A 89 -12.686 6.417 -7.543 1.00 0.00 C ATOM 415 CE3 TRP A 89 -14.033 7.896 -6.191 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -11.521 7.105 -7.218 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -12.875 8.579 -5.868 1.00 0.00 C ATOM 418 CH2 TRP A 89 -11.634 8.182 -6.380 1.00 0.00 C ATOM 0 H TRP A 89 -15.907 6.554 -10.183 1.00 0.00 H new ATOM 0 HA TRP A 89 -18.139 5.601 -8.558 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -16.622 6.606 -6.564 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -16.684 4.897 -6.950 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -14.638 4.177 -8.911 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -12.138 4.826 -8.852 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -14.986 8.210 -5.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -10.563 6.801 -7.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -12.929 9.433 -5.209 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -10.748 8.736 -6.109 1.00 0.00 H new ATOM 429 N GLY A 90 -16.609 8.512 -8.328 1.00 0.00 N ATOM 430 CA GLY A 90 -16.840 9.945 -8.325 1.00 0.00 C ATOM 431 C GLY A 90 -16.079 10.657 -9.425 1.00 0.00 C ATOM 432 O GLY A 90 -16.448 11.761 -9.828 1.00 0.00 O ATOM 0 H GLY A 90 -15.656 8.232 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -17.906 10.138 -8.441 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -16.545 10.355 -7.359 1.00 0.00 H new ATOM 436 N GLN A 91 -15.014 10.027 -9.914 1.00 0.00 N ATOM 437 CA GLN A 91 -14.202 10.611 -10.974 1.00 0.00 C ATOM 438 C GLN A 91 -15.023 10.805 -12.246 1.00 0.00 C ATOM 439 O GLN A 91 -16.230 10.486 -12.223 1.00 0.00 O ATOM 440 CB GLN A 91 -12.991 9.722 -11.266 1.00 0.00 C ATOM 441 CG GLN A 91 -13.355 8.278 -11.568 1.00 0.00 C ATOM 442 CD GLN A 91 -13.326 7.968 -13.052 1.00 0.00 C ATOM 443 OE1 GLN A 91 -14.367 7.784 -13.681 1.00 0.00 O ATOM 444 NE2 GLN A 91 -12.127 7.906 -13.619 1.00 0.00 N ATOM 0 H GLN A 91 -14.695 9.113 -9.593 1.00 0.00 H new ATOM 0 HA GLN A 91 -13.855 11.587 -10.635 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -12.444 10.135 -12.113 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -12.318 9.747 -10.409 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -12.662 7.616 -11.049 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -14.350 8.068 -11.176 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -11.289 8.065 -13.059 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -12.044 7.699 -14.614 1.00 0.00 H new