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= -0.831 K(o=-0.83,f=-0.049) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 91 GLN : amide:sc=-0.00701 X(o=-0.007,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.556 -9.695 2.278 1.00 0.00 N ATOM 197 CA GLY A 72 1.828 -8.769 1.429 1.00 0.00 C ATOM 198 C GLY A 72 2.040 -7.323 1.830 1.00 0.00 C ATOM 199 O GLY A 72 3.032 -6.989 2.478 1.00 0.00 O ATOM 0 HA2 GLY A 72 2.143 -8.905 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.764 -9.002 1.472 1.00 0.00 H new ATOM 203 N TRP A 73 1.107 -6.462 1.437 1.00 0.00 N ATOM 204 CA TRP A 73 1.196 -5.039 1.750 1.00 0.00 C ATOM 205 C TRP A 73 -0.192 -4.438 1.936 1.00 0.00 C ATOM 206 O TRP A 73 -0.641 -4.219 3.061 1.00 0.00 O ATOM 207 CB TRP A 73 1.949 -4.291 0.641 1.00 0.00 C ATOM 208 CG TRP A 73 1.882 -4.970 -0.695 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.438 -6.170 -1.030 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.222 -4.490 -1.872 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.161 -6.470 -2.340 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.418 -5.453 -2.880 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.484 -3.342 -2.171 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.901 -5.301 -4.165 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.027 -3.192 -3.447 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.183 -4.167 -4.430 1.00 0.00 C ATOM 0 H TRP A 73 0.280 -6.724 0.901 1.00 0.00 H new ATOM 0 HA TRP A 73 1.748 -4.932 2.684 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.538 -3.286 0.549 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.994 -4.183 0.932 1.00 0.00 H new ATOM 0 HD1 TRP A 73 3.013 -6.793 -0.361 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.459 -7.312 -2.832 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.316 -2.585 -1.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.061 -6.052 -4.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.598 -2.308 -3.690 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.230 -4.021 -5.417 1.00 0.00 H new ATOM 227 N GLY A 74 -0.866 -4.177 0.823 1.00 0.00 N ATOM 228 CA GLY A 74 -2.199 -3.605 0.876 1.00 0.00 C ATOM 229 C GLY A 74 -3.270 -4.577 0.418 1.00 0.00 C ATOM 230 O GLY A 74 -4.457 -4.358 0.659 1.00 0.00 O ATOM 0 H GLY A 74 -0.513 -4.351 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.414 -3.288 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.232 -2.713 0.251 1.00 0.00 H new ATOM 234 N GLN A 75 -2.853 -5.653 -0.246 1.00 0.00 N ATOM 235 CA GLN A 75 -3.789 -6.658 -0.737 1.00 0.00 C ATOM 236 C GLN A 75 -4.637 -7.221 0.403 1.00 0.00 C ATOM 237 O GLN A 75 -4.219 -7.212 1.561 1.00 0.00 O ATOM 238 CB GLN A 75 -3.032 -7.792 -1.433 1.00 0.00 C ATOM 239 CG GLN A 75 -2.170 -8.617 -0.491 1.00 0.00 C ATOM 240 CD GLN A 75 -1.253 -9.575 -1.227 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.392 -9.157 -2.000 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.436 -10.869 -0.991 1.00 0.00 N ATOM 0 H GLN A 75 -1.874 -5.850 -0.455 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.454 -6.178 -1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.750 -8.449 -1.924 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.400 -7.370 -2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.570 -7.948 0.126 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.814 -9.182 0.183 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.162 -11.171 -0.342 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.850 -11.561 -1.459 1.00 0.00 H new ATOM 251 N PRO A 76 -5.845 -7.717 0.088 1.00 0.00 N ATOM 252 CA PRO A 76 -6.752 -8.285 1.091 1.00 0.00 C ATOM 253 C PRO A 76 -6.214 -9.580 1.691 1.00 0.00 C ATOM 254 O PRO A 76 -5.335 -10.223 1.118 1.00 0.00 O ATOM 255 CB PRO A 76 -8.037 -8.554 0.305 1.00 0.00 C ATOM 256 CG PRO A 76 -7.597 -8.690 -1.112 1.00 0.00 C ATOM 257 CD PRO A 76 -6.422 -7.767 -1.269 1.00 0.00 C ATOM 0 HA PRO A 76 -6.890 -7.613 1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.531 -9.461 0.654 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.750 -7.737 0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.318 -9.719 -1.337 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.400 -8.420 -1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.706 -8.148 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.730 -6.779 -1.612 1.00 0.00 H new ATOM 265 N HIS A 77 -6.748 -9.957 2.847 1.00 0.00 N ATOM 266 CA HIS A 77 -6.324 -11.177 3.524 1.00 0.00 C ATOM 267 C HIS A 77 -7.413 -12.241 3.463 1.00 0.00 C ATOM 268 O HIS A 77 -7.127 -13.437 3.444 1.00 0.00 O ATOM 269 CB HIS A 77 -5.968 -10.877 4.983 1.00 0.00 C ATOM 270 CG HIS A 77 -5.443 -12.066 5.727 1.00 0.00 C ATOM 271 ND1 HIS A 77 -4.127 -12.190 6.115 1.00 0.00 N ATOM 272 CD2 HIS A 77 -6.068 -13.188 6.156 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.963 -13.338 6.750 1.00 0.00 C ATOM 274 NE2 HIS A 77 -5.126 -13.961 6.788 1.00 0.00 N ATOM 0 H HIS A 77 -7.476 -9.435 3.335 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.441 -11.559 3.012 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.222 -10.083 5.011 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.854 -10.500 5.495 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.112 -13.430 6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -3.036 -13.703 7.166 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -5.297 -14.870 7.218 1.00 0.00 H new ATOM 283 N GLY A 78 -8.667 -11.797 3.432 1.00 0.00 N ATOM 284 CA GLY A 78 -9.781 -12.724 3.373 1.00 0.00 C ATOM 285 C GLY A 78 -10.829 -12.307 2.359 1.00 0.00 C ATOM 286 O GLY A 78 -12.006 -12.639 2.502 1.00 0.00 O ATOM 0 H GLY A 78 -8.930 -10.812 3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -9.410 -13.717 3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -10.242 -12.797 4.358 1.00 0.00 H new ATOM 290 N GLY A 79 -10.402 -11.576 1.335 1.00 0.00 N ATOM 291 CA GLY A 79 -11.325 -11.127 0.309 1.00 0.00 C ATOM 292 C GLY A 79 -11.634 -9.646 0.415 1.00 0.00 C ATOM 293 O GLY A 79 -12.545 -9.245 1.139 1.00 0.00 O ATOM 0 H GLY A 79 -9.434 -11.286 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.902 -11.337 -0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.252 -11.695 0.385 1.00 0.00 H new ATOM 297 N GLY A 80 -10.874 -8.832 -0.310 1.00 0.00 N ATOM 298 CA GLY A 80 -11.087 -7.396 -0.282 1.00 0.00 C ATOM 299 C GLY A 80 -10.947 -6.815 1.111 1.00 0.00 C ATOM 300 O GLY A 80 -10.512 -7.500 2.038 1.00 0.00 O ATOM 0 H GLY A 80 -10.114 -9.141 -0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.371 -6.913 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.082 -7.172 -0.667 1.00 0.00 H new ATOM 304 N TRP A 81 -11.309 -5.546 1.256 1.00 0.00 N ATOM 305 CA TRP A 81 -11.216 -4.863 2.543 1.00 0.00 C ATOM 306 C TRP A 81 -12.338 -3.841 2.695 1.00 0.00 C ATOM 307 O TRP A 81 -13.335 -4.095 3.369 1.00 0.00 O ATOM 308 CB TRP A 81 -9.852 -4.174 2.689 1.00 0.00 C ATOM 309 CG TRP A 81 -9.218 -3.809 1.379 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.782 -4.669 0.413 1.00 0.00 C ATOM 311 CD2 TRP A 81 -8.948 -2.488 0.892 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.265 -3.967 -0.647 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.353 -2.626 -0.376 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.154 -1.205 1.405 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -7.962 -1.527 -1.138 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -8.765 -0.116 0.647 1.00 0.00 C ATOM 317 CH2 TRP A 81 -8.174 -0.283 -0.612 1.00 0.00 C ATOM 0 H TRP A 81 -11.670 -4.967 0.498 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.318 -5.610 3.331 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.973 -3.271 3.288 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.179 -4.833 3.237 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.836 -5.746 0.474 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -7.878 -4.376 -1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.608 -1.066 2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -7.508 -1.653 -2.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -8.920 0.881 1.032 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -7.880 0.588 -1.178 1.00 0.00 H new ATOM 328 N GLY A 82 -12.165 -2.689 2.061 1.00 0.00 N ATOM 329 CA GLY A 82 -13.169 -1.644 2.129 1.00 0.00 C ATOM 330 C GLY A 82 -13.720 -1.277 0.764 1.00 0.00 C ATOM 331 O GLY A 82 -14.348 -0.231 0.603 1.00 0.00 O ATOM 0 H GLY A 82 -11.345 -2.459 1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.987 -1.972 2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.735 -0.758 2.592 1.00 0.00 H new ATOM 335 N GLN A 83 -13.483 -2.137 -0.222 1.00 0.00 N ATOM 336 CA GLN A 83 -13.960 -1.897 -1.578 1.00 0.00 C ATOM 337 C GLN A 83 -15.421 -2.317 -1.724 1.00 0.00 C ATOM 338 O GLN A 83 -15.903 -3.181 -0.992 1.00 0.00 O ATOM 339 CB GLN A 83 -13.096 -2.657 -2.586 1.00 0.00 C ATOM 340 CG GLN A 83 -13.189 -4.168 -2.448 1.00 0.00 C ATOM 341 CD GLN A 83 -12.214 -4.898 -3.351 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.582 -5.375 -4.424 1.00 0.00 O ATOM 343 NE2 GLN A 83 -10.961 -4.987 -2.920 1.00 0.00 N ATOM 0 H GLN A 83 -12.963 -3.007 -0.106 1.00 0.00 H new ATOM 0 HA GLN A 83 -13.886 -0.828 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -13.395 -2.373 -3.595 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -12.057 -2.352 -2.464 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -12.997 -4.447 -1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.204 -4.488 -2.682 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -10.700 -4.577 -2.023 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -10.260 -5.466 -3.486 1.00 0.00 H new ATOM 352 N PRO A 84 -16.148 -1.707 -2.677 1.00 0.00 N ATOM 353 CA PRO A 84 -17.560 -2.024 -2.916 1.00 0.00 C ATOM 354 C PRO A 84 -17.761 -3.469 -3.357 1.00 0.00 C ATOM 355 O PRO A 84 -16.848 -4.101 -3.888 1.00 0.00 O ATOM 356 CB PRO A 84 -17.966 -1.062 -4.037 1.00 0.00 C ATOM 357 CG PRO A 84 -16.686 -0.654 -4.682 1.00 0.00 C ATOM 358 CD PRO A 84 -15.653 -0.666 -3.594 1.00 0.00 C ATOM 0 HA PRO A 84 -18.157 -1.914 -2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -18.630 -1.548 -4.752 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -18.501 -0.199 -3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -16.416 -1.342 -5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -16.772 0.337 -5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -14.663 -0.907 -3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -15.576 0.303 -3.100 1.00 0.00 H new ATOM 366 N HIS A 85 -18.965 -3.987 -3.134 1.00 0.00 N ATOM 367 CA HIS A 85 -19.290 -5.359 -3.509 1.00 0.00 C ATOM 368 C HIS A 85 -20.257 -5.384 -4.689 1.00 0.00 C ATOM 369 O HIS A 85 -20.231 -6.305 -5.505 1.00 0.00 O ATOM 370 CB HIS A 85 -19.898 -6.105 -2.321 1.00 0.00 C ATOM 371 CG HIS A 85 -19.481 -7.541 -2.240 1.00 0.00 C ATOM 372 ND1 HIS A 85 -20.371 -8.572 -2.022 1.00 0.00 N ATOM 373 CD2 HIS A 85 -18.260 -8.117 -2.348 1.00 0.00 C ATOM 374 CE1 HIS A 85 -19.715 -9.719 -2.001 1.00 0.00 C ATOM 375 NE2 HIS A 85 -18.434 -9.471 -2.197 1.00 0.00 N ATOM 0 H HIS A 85 -19.732 -3.477 -2.695 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.367 -5.857 -3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.611 -5.599 -1.399 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -20.985 -6.054 -2.388 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -17.324 -7.607 -2.521 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.153 -10.694 -1.849 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -17.693 -10.171 -2.231 1.00 0.00 H new ATOM 384 N GLY A 86 -21.107 -4.367 -4.772 1.00 0.00 N ATOM 385 CA GLY A 86 -22.071 -4.291 -5.855 1.00 0.00 C ATOM 386 C GLY A 86 -21.729 -3.208 -6.859 1.00 0.00 C ATOM 387 O GLY A 86 -21.494 -3.494 -8.033 1.00 0.00 O ATOM 0 H GLY A 86 -21.146 -3.593 -4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.117 -5.253 -6.365 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.062 -4.101 -5.443 1.00 0.00 H new ATOM 391 N GLY A 87 -21.703 -1.962 -6.398 1.00 0.00 N ATOM 392 CA GLY A 87 -21.387 -0.853 -7.278 1.00 0.00 C ATOM 393 C GLY A 87 -21.071 0.421 -6.517 1.00 0.00 C ATOM 394 O GLY A 87 -21.319 1.522 -7.009 1.00 0.00 O ATOM 0 H GLY A 87 -21.895 -1.701 -5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -20.534 -1.120 -7.902 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -22.228 -0.673 -7.947 1.00 0.00 H new ATOM 398 N GLY A 88 -20.525 0.271 -5.315 1.00 0.00 N ATOM 399 CA GLY A 88 -20.185 1.427 -4.505 1.00 0.00 C ATOM 400 C GLY A 88 -20.591 1.261 -3.055 1.00 0.00 C ATOM 401 O GLY A 88 -20.870 0.151 -2.603 1.00 0.00 O ATOM 0 H GLY A 88 -20.312 -0.630 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -19.110 1.601 -4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -20.673 2.311 -4.916 1.00 0.00 H new ATOM 405 N TRP A 89 -20.616 2.370 -2.323 1.00 0.00 N ATOM 406 CA TRP A 89 -20.982 2.348 -0.911 1.00 0.00 C ATOM 407 C TRP A 89 -21.707 3.632 -0.521 1.00 0.00 C ATOM 408 O TRP A 89 -22.931 3.654 -0.398 1.00 0.00 O ATOM 409 CB TRP A 89 -19.736 2.163 -0.035 1.00 0.00 C ATOM 410 CG TRP A 89 -18.470 2.649 -0.679 1.00 0.00 C ATOM 411 CD1 TRP A 89 -17.870 2.136 -1.792 1.00 0.00 C ATOM 412 CD2 TRP A 89 -17.650 3.742 -0.249 1.00 0.00 C ATOM 413 NE1 TRP A 89 -16.732 2.844 -2.085 1.00 0.00 N ATOM 414 CE2 TRP A 89 -16.573 3.835 -1.151 1.00 0.00 C ATOM 415 CE3 TRP A 89 -17.723 4.651 0.810 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -15.579 4.802 -1.026 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -16.734 5.610 0.934 1.00 0.00 C ATOM 418 CH2 TRP A 89 -15.675 5.678 0.019 1.00 0.00 C ATOM 0 H TRP A 89 -20.387 3.296 -2.684 1.00 0.00 H new ATOM 0 HA TRP A 89 -21.654 1.505 -0.749 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -19.882 2.694 0.906 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.627 1.106 0.209 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -18.238 1.294 -2.360 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -16.106 2.663 -2.870 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -18.537 4.606 1.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -14.761 4.858 -1.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -16.779 6.317 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -14.918 6.439 0.142 1.00 0.00 H new ATOM 429 N GLY A 90 -20.941 4.699 -0.334 1.00 0.00 N ATOM 430 CA GLY A 90 -21.520 5.976 0.035 1.00 0.00 C ATOM 431 C GLY A 90 -20.976 7.122 -0.796 1.00 0.00 C ATOM 432 O GLY A 90 -21.085 8.284 -0.407 1.00 0.00 O ATOM 0 H GLY A 90 -19.926 4.703 -0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -22.603 5.928 -0.083 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -21.322 6.170 1.089 1.00 0.00 H new ATOM 436 N GLN A 91 -20.387 6.794 -1.943 1.00 0.00 N ATOM 437 CA GLN A 91 -19.824 7.806 -2.829 1.00 0.00 C ATOM 438 C GLN A 91 -20.873 8.310 -3.815 1.00 0.00 C ATOM 439 O GLN A 91 -20.853 9.518 -4.132 1.00 0.00 O ATOM 440 CB GLN A 91 -18.624 7.238 -3.589 1.00 0.00 C ATOM 441 CG GLN A 91 -18.898 5.893 -4.241 1.00 0.00 C ATOM 442 CD GLN A 91 -17.817 5.489 -5.225 1.00 0.00 C ATOM 443 OE1 GLN A 91 -17.375 6.295 -6.043 1.00 0.00 O ATOM 444 NE2 GLN A 91 -17.384 4.236 -5.148 1.00 0.00 N ATOM 0 H GLN A 91 -20.288 5.836 -2.279 1.00 0.00 H new ATOM 0 HA GLN A 91 -19.493 8.645 -2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -18.321 7.950 -4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -17.785 7.135 -2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -18.983 5.130 -3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -19.857 5.933 -4.757 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -17.779 3.602 -4.454 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -16.656 3.908 -5.783 1.00 0.00 H new