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= -0.382 X(o=-0.38,f=-0.018) USER MOD Single : A 77 HIS : no HD1:sc= -0.0443 X(o=-0.044,f=-0.021) USER MOD Single : A 83 GLN : amide:sc=-0.00165 X(o=-0.0017,f=-0.067) USER MOD Single : A 85 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.057) USER MOD Single : A 91 GLN : amide:sc= -0.588 X(o=-0.59,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 1.785 -9.130 -0.121 1.00 0.00 N ATOM 197 CA GLY A 72 1.535 -7.753 -0.510 1.00 0.00 C ATOM 198 C GLY A 72 1.812 -6.772 0.612 1.00 0.00 C ATOM 199 O GLY A 72 2.718 -6.979 1.420 1.00 0.00 O ATOM 0 HA2 GLY A 72 2.158 -7.503 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.498 -7.652 -0.829 1.00 0.00 H new ATOM 203 N TRP A 73 1.034 -5.697 0.654 1.00 0.00 N ATOM 204 CA TRP A 73 1.196 -4.668 1.677 1.00 0.00 C ATOM 205 C TRP A 73 -0.160 -4.240 2.228 1.00 0.00 C ATOM 206 O TRP A 73 -0.564 -4.660 3.312 1.00 0.00 O ATOM 207 CB TRP A 73 1.938 -3.448 1.107 1.00 0.00 C ATOM 208 CG TRP A 73 1.923 -3.379 -0.392 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.428 -4.307 -1.254 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.381 -2.331 -1.203 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.227 -3.909 -2.550 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.589 -2.696 -2.547 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.737 -1.122 -0.924 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.176 -1.894 -3.609 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.329 -0.326 -1.979 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.550 -0.716 -3.306 1.00 0.00 C ATOM 0 H TRP A 73 0.282 -5.514 -0.010 1.00 0.00 H new ATOM 0 HA TRP A 73 1.788 -5.090 2.489 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.488 -2.540 1.508 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.972 -3.470 1.451 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.916 -5.224 -0.958 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.507 -4.430 -3.381 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.561 -0.815 0.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.344 -2.191 -4.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.168 0.611 -1.776 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.219 -0.073 -4.108 1.00 0.00 H new ATOM 227 N GLY A 74 -0.857 -3.405 1.467 1.00 0.00 N ATOM 228 CA GLY A 74 -2.163 -2.932 1.883 1.00 0.00 C ATOM 229 C GLY A 74 -3.280 -3.443 0.992 1.00 0.00 C ATOM 230 O GLY A 74 -4.459 -3.272 1.305 1.00 0.00 O ATOM 0 H GLY A 74 -0.540 -3.046 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.349 -3.247 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.169 -1.842 1.878 1.00 0.00 H new ATOM 234 N GLN A 75 -2.913 -4.073 -0.121 1.00 0.00 N ATOM 235 CA GLN A 75 -3.896 -4.610 -1.056 1.00 0.00 C ATOM 236 C GLN A 75 -4.810 -5.620 -0.367 1.00 0.00 C ATOM 237 O GLN A 75 -4.426 -6.244 0.622 1.00 0.00 O ATOM 238 CB GLN A 75 -3.193 -5.268 -2.245 1.00 0.00 C ATOM 239 CG GLN A 75 -2.435 -6.536 -1.880 1.00 0.00 C ATOM 240 CD GLN A 75 -1.644 -7.099 -3.045 1.00 0.00 C ATOM 241 OE1 GLN A 75 -2.196 -7.768 -3.920 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.344 -6.830 -3.064 1.00 0.00 N ATOM 0 H GLN A 75 -1.943 -4.224 -0.397 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.507 -3.782 -1.416 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.934 -5.505 -3.009 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.498 -4.554 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.756 -6.324 -1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.141 -7.288 -1.528 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.072 -6.272 -2.319 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.238 -7.182 -3.824 1.00 0.00 H new ATOM 251 N PRO A 76 -6.037 -5.798 -0.886 1.00 0.00 N ATOM 252 CA PRO A 76 -7.002 -6.742 -0.316 1.00 0.00 C ATOM 253 C PRO A 76 -6.597 -8.191 -0.551 1.00 0.00 C ATOM 254 O PRO A 76 -6.151 -8.553 -1.640 1.00 0.00 O ATOM 255 CB PRO A 76 -8.295 -6.429 -1.067 1.00 0.00 C ATOM 256 CG PRO A 76 -7.853 -5.842 -2.361 1.00 0.00 C ATOM 257 CD PRO A 76 -6.577 -5.098 -2.067 1.00 0.00 C ATOM 0 HA PRO A 76 -7.084 -6.635 0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.889 -7.330 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.917 -5.730 -0.508 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.688 -6.620 -3.106 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.612 -5.171 -2.764 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.886 -5.138 -2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.765 -4.045 -1.859 1.00 0.00 H new ATOM 265 N HIS A 77 -6.760 -9.021 0.473 1.00 0.00 N ATOM 266 CA HIS A 77 -6.416 -10.433 0.369 1.00 0.00 C ATOM 267 C HIS A 77 -7.673 -11.291 0.316 1.00 0.00 C ATOM 268 O HIS A 77 -8.349 -11.488 1.326 1.00 0.00 O ATOM 269 CB HIS A 77 -5.542 -10.861 1.546 1.00 0.00 C ATOM 270 CG HIS A 77 -4.462 -9.880 1.883 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.167 -9.998 1.421 1.00 0.00 N ATOM 272 CD2 HIS A 77 -4.488 -8.756 2.638 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.445 -8.992 1.880 1.00 0.00 C ATOM 274 NE2 HIS A 77 -3.223 -8.224 2.619 1.00 0.00 N ATOM 0 H HIS A 77 -7.127 -8.741 1.382 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.856 -10.577 -0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.174 -11.007 2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.087 -11.825 1.317 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -5.345 -8.353 3.158 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.396 -8.826 1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.931 -7.372 3.099 1.00 0.00 H new ATOM 283 N GLY A 78 -7.982 -11.796 -0.871 1.00 0.00 N ATOM 284 CA GLY A 78 -9.159 -12.627 -1.043 1.00 0.00 C ATOM 285 C GLY A 78 -10.290 -11.892 -1.735 1.00 0.00 C ATOM 286 O GLY A 78 -11.081 -12.498 -2.459 1.00 0.00 O ATOM 0 H GLY A 78 -7.438 -11.645 -1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.895 -13.511 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.499 -12.976 -0.068 1.00 0.00 H new ATOM 290 N GLY A 79 -10.368 -10.583 -1.514 1.00 0.00 N ATOM 291 CA GLY A 79 -11.414 -9.788 -2.129 1.00 0.00 C ATOM 292 C GLY A 79 -11.776 -8.566 -1.307 1.00 0.00 C ATOM 293 O GLY A 79 -12.617 -8.641 -0.412 1.00 0.00 O ATOM 0 H GLY A 79 -9.725 -10.059 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.090 -9.472 -3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.302 -10.405 -2.266 1.00 0.00 H new ATOM 297 N GLY A 80 -11.141 -7.438 -1.613 1.00 0.00 N ATOM 298 CA GLY A 80 -11.413 -6.209 -0.888 1.00 0.00 C ATOM 299 C GLY A 80 -11.286 -6.373 0.614 1.00 0.00 C ATOM 300 O GLY A 80 -10.668 -7.324 1.094 1.00 0.00 O ATOM 0 H GLY A 80 -10.442 -7.353 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.724 -5.434 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.420 -5.866 -1.128 1.00 0.00 H new ATOM 304 N TRP A 81 -11.867 -5.438 1.356 1.00 0.00 N ATOM 305 CA TRP A 81 -11.817 -5.468 2.814 1.00 0.00 C ATOM 306 C TRP A 81 -13.178 -5.121 3.407 1.00 0.00 C ATOM 307 O TRP A 81 -13.924 -6.001 3.837 1.00 0.00 O ATOM 308 CB TRP A 81 -10.752 -4.494 3.342 1.00 0.00 C ATOM 309 CG TRP A 81 -10.398 -3.405 2.372 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.871 -3.564 1.125 1.00 0.00 C ATOM 311 CD2 TRP A 81 -10.544 -1.994 2.569 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.685 -2.343 0.530 1.00 0.00 N ATOM 313 CE2 TRP A 81 -10.088 -1.361 1.397 1.00 0.00 C ATOM 314 CE3 TRP A 81 -11.016 -1.204 3.621 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -10.091 0.023 1.248 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -11.019 0.171 3.472 1.00 0.00 C ATOM 317 CH2 TRP A 81 -10.559 0.772 2.294 1.00 0.00 C ATOM 0 H TRP A 81 -12.381 -4.646 0.970 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.549 -6.479 3.120 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -11.112 -4.042 4.267 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.851 -5.054 3.590 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.634 -4.515 0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.308 -2.190 -0.405 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -11.372 -1.659 4.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.737 0.489 0.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -11.382 0.792 4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -10.574 1.849 2.209 1.00 0.00 H new ATOM 328 N GLY A 82 -13.492 -3.832 3.422 1.00 0.00 N ATOM 329 CA GLY A 82 -14.762 -3.381 3.959 1.00 0.00 C ATOM 330 C GLY A 82 -15.721 -2.927 2.876 1.00 0.00 C ATOM 331 O GLY A 82 -16.931 -2.870 3.093 1.00 0.00 O ATOM 0 H GLY A 82 -12.888 -3.089 3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -15.219 -4.189 4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -14.588 -2.559 4.654 1.00 0.00 H new ATOM 335 N GLN A 83 -15.180 -2.603 1.704 1.00 0.00 N ATOM 336 CA GLN A 83 -15.998 -2.151 0.585 1.00 0.00 C ATOM 337 C GLN A 83 -17.017 -3.218 0.188 1.00 0.00 C ATOM 338 O GLN A 83 -16.802 -4.408 0.420 1.00 0.00 O ATOM 339 CB GLN A 83 -15.113 -1.802 -0.613 1.00 0.00 C ATOM 340 CG GLN A 83 -14.404 -3.004 -1.219 1.00 0.00 C ATOM 341 CD GLN A 83 -13.285 -2.607 -2.161 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.380 -1.860 -1.790 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.343 -3.107 -3.391 1.00 0.00 N ATOM 0 H GLN A 83 -14.180 -2.645 1.506 1.00 0.00 H new ATOM 0 HA GLN A 83 -16.539 -1.259 0.900 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.725 -1.327 -1.380 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -14.368 -1.070 -0.302 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.998 -3.623 -0.419 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.128 -3.615 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.112 -3.723 -3.655 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.619 -2.875 -4.070 1.00 0.00 H new ATOM 352 N PRO A 84 -18.142 -2.805 -0.420 1.00 0.00 N ATOM 353 CA PRO A 84 -19.193 -3.733 -0.850 1.00 0.00 C ATOM 354 C PRO A 84 -18.740 -4.627 -2.000 1.00 0.00 C ATOM 355 O PRO A 84 -18.029 -4.184 -2.902 1.00 0.00 O ATOM 356 CB PRO A 84 -20.323 -2.808 -1.306 1.00 0.00 C ATOM 357 CG PRO A 84 -19.649 -1.532 -1.670 1.00 0.00 C ATOM 358 CD PRO A 84 -18.476 -1.404 -0.737 1.00 0.00 C ATOM 0 HA PRO A 84 -19.482 -4.418 -0.053 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.859 -3.229 -2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -21.054 -2.656 -0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.321 -1.546 -2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -20.328 -0.687 -1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.640 -0.888 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -18.734 -0.839 0.159 1.00 0.00 H new ATOM 366 N HIS A 85 -19.156 -5.889 -1.960 1.00 0.00 N ATOM 367 CA HIS A 85 -18.794 -6.846 -2.999 1.00 0.00 C ATOM 368 C HIS A 85 -19.889 -6.941 -4.056 1.00 0.00 C ATOM 369 O HIS A 85 -19.613 -7.196 -5.229 1.00 0.00 O ATOM 370 CB HIS A 85 -18.540 -8.224 -2.385 1.00 0.00 C ATOM 371 CG HIS A 85 -17.537 -9.039 -3.140 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.163 -10.312 -2.762 1.00 0.00 N ATOM 373 CD2 HIS A 85 -16.825 -8.757 -4.257 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.267 -10.777 -3.614 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.045 -9.853 -4.530 1.00 0.00 N ATOM 0 H HIS A 85 -19.744 -6.272 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 85 -17.880 -6.496 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -18.195 -8.098 -1.359 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.481 -8.772 -2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.864 -7.840 -4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -15.796 -11.748 -3.569 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -15.398 -9.939 -5.314 1.00 0.00 H new ATOM 384 N GLY A 86 -21.132 -6.735 -3.635 1.00 0.00 N ATOM 385 CA GLY A 86 -22.250 -6.801 -4.558 1.00 0.00 C ATOM 386 C GLY A 86 -23.027 -5.502 -4.622 1.00 0.00 C ATOM 387 O GLY A 86 -23.428 -5.063 -5.701 1.00 0.00 O ATOM 0 H GLY A 86 -21.386 -6.523 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -21.881 -7.049 -5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -22.919 -7.606 -4.256 1.00 0.00 H new ATOM 391 N GLY A 87 -23.241 -4.884 -3.464 1.00 0.00 N ATOM 392 CA GLY A 87 -23.974 -3.633 -3.417 1.00 0.00 C ATOM 393 C GLY A 87 -24.125 -3.103 -2.003 1.00 0.00 C ATOM 394 O GLY A 87 -25.032 -3.505 -1.275 1.00 0.00 O ATOM 0 H GLY A 87 -22.920 -5.227 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.460 -2.891 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.962 -3.777 -3.855 1.00 0.00 H new ATOM 398 N GLY A 88 -23.233 -2.198 -1.615 1.00 0.00 N ATOM 399 CA GLY A 88 -23.287 -1.627 -0.283 1.00 0.00 C ATOM 400 C GLY A 88 -23.158 -2.675 0.804 1.00 0.00 C ATOM 401 O GLY A 88 -22.837 -3.831 0.528 1.00 0.00 O ATOM 0 H GLY A 88 -22.473 -1.850 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -22.488 -0.894 -0.173 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -24.229 -1.093 -0.158 1.00 0.00 H new ATOM 405 N TRP A 89 -23.401 -2.267 2.045 1.00 0.00 N ATOM 406 CA TRP A 89 -23.304 -3.174 3.183 1.00 0.00 C ATOM 407 C TRP A 89 -24.300 -2.788 4.270 1.00 0.00 C ATOM 408 O TRP A 89 -25.337 -3.428 4.435 1.00 0.00 O ATOM 409 CB TRP A 89 -21.878 -3.172 3.752 1.00 0.00 C ATOM 410 CG TRP A 89 -21.130 -1.896 3.498 1.00 0.00 C ATOM 411 CD1 TRP A 89 -20.728 -1.410 2.287 1.00 0.00 C ATOM 412 CD2 TRP A 89 -20.695 -0.944 4.476 1.00 0.00 C ATOM 413 NE1 TRP A 89 -20.076 -0.215 2.451 1.00 0.00 N ATOM 414 CE2 TRP A 89 -20.040 0.093 3.786 1.00 0.00 C ATOM 415 CE3 TRP A 89 -20.798 -0.868 5.867 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -19.491 1.193 4.440 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -20.252 0.225 6.516 1.00 0.00 C ATOM 418 CH2 TRP A 89 -19.607 1.242 5.803 1.00 0.00 C ATOM 0 H TRP A 89 -23.667 -1.313 2.289 1.00 0.00 H new ATOM 0 HA TRP A 89 -23.543 -4.179 2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -21.925 -3.348 4.827 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -21.321 -4.002 3.317 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.899 -1.896 1.338 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -19.682 0.353 1.701 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -21.295 -1.648 6.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -18.992 1.979 3.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -20.325 0.295 7.591 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -19.192 2.083 6.339 1.00 0.00 H new ATOM 429 N GLY A 90 -23.974 -1.732 5.006 1.00 0.00 N ATOM 430 CA GLY A 90 -24.846 -1.268 6.070 1.00 0.00 C ATOM 431 C GLY A 90 -25.452 0.089 5.771 1.00 0.00 C ATOM 432 O GLY A 90 -26.488 0.449 6.329 1.00 0.00 O ATOM 0 H GLY A 90 -23.120 -1.188 4.885 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -25.645 -1.994 6.224 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -24.281 -1.214 7.001 1.00 0.00 H new ATOM 436 N GLN A 91 -24.804 0.846 4.890 1.00 0.00 N ATOM 437 CA GLN A 91 -25.288 2.172 4.522 1.00 0.00 C ATOM 438 C GLN A 91 -26.658 2.086 3.856 1.00 0.00 C ATOM 439 O GLN A 91 -26.893 1.112 3.111 1.00 0.00 O ATOM 440 CB GLN A 91 -24.294 2.857 3.582 1.00 0.00 C ATOM 441 CG GLN A 91 -23.964 2.040 2.344 1.00 0.00 C ATOM 442 CD GLN A 91 -24.713 2.515 1.114 1.00 0.00 C ATOM 443 OE1 GLN A 91 -24.906 3.714 0.916 1.00 0.00 O ATOM 444 NE2 GLN A 91 -25.141 1.574 0.281 1.00 0.00 N ATOM 0 H GLN A 91 -23.944 0.564 4.419 1.00 0.00 H new ATOM 0 HA GLN A 91 -25.383 2.763 5.433 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -24.703 3.819 3.274 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -23.373 3.062 4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -22.892 2.092 2.154 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -24.205 0.993 2.529 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -24.959 0.591 0.485 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -25.652 1.834 -0.563 1.00 0.00 H new