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= -0.0935 X(o=-0.093,f=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 85 HIS : no HD1:sc= -0.0879 X(o=-0.088,f=-0.0081) USER MOD Single : A 91 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.198 -9.897 0.355 1.00 0.00 N ATOM 197 CA GLY A 72 1.510 -8.741 -0.188 1.00 0.00 C ATOM 198 C GLY A 72 1.795 -7.475 0.596 1.00 0.00 C ATOM 199 O GLY A 72 2.811 -7.377 1.284 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.811 -8.597 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.436 -8.929 -0.190 1.00 0.00 H new ATOM 203 N TRP A 73 0.898 -6.502 0.484 1.00 0.00 N ATOM 204 CA TRP A 73 1.057 -5.228 1.179 1.00 0.00 C ATOM 205 C TRP A 73 -0.300 -4.653 1.568 1.00 0.00 C ATOM 206 O TRP A 73 -0.715 -4.737 2.724 1.00 0.00 O ATOM 207 CB TRP A 73 1.819 -4.227 0.299 1.00 0.00 C ATOM 208 CG TRP A 73 1.689 -4.499 -1.171 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.168 -5.582 -1.848 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.037 -3.674 -2.144 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.850 -5.488 -3.179 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.157 -4.324 -3.388 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.362 -2.452 -2.085 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.628 -3.791 -4.561 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.163 -1.923 -3.250 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.027 -2.592 -4.473 1.00 0.00 C ATOM 0 H TRP A 73 0.052 -6.570 -0.082 1.00 0.00 H new ATOM 0 HA TRP A 73 1.632 -5.407 2.087 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.454 -3.221 0.508 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.874 -4.246 0.572 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.718 -6.396 -1.400 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.090 -6.173 -3.896 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.252 -1.930 -1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.731 -4.305 -5.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.686 -0.979 -3.216 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.448 -2.153 -5.365 1.00 0.00 H new ATOM 227 N GLY A 74 -0.986 -4.073 0.592 1.00 0.00 N ATOM 228 CA GLY A 74 -2.291 -3.493 0.842 1.00 0.00 C ATOM 229 C GLY A 74 -3.415 -4.313 0.238 1.00 0.00 C ATOM 230 O GLY A 74 -4.570 -4.191 0.647 1.00 0.00 O ATOM 0 H GLY A 74 -0.661 -3.994 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.446 -3.405 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.321 -2.483 0.432 1.00 0.00 H new ATOM 234 N GLN A 75 -3.078 -5.151 -0.738 1.00 0.00 N ATOM 235 CA GLN A 75 -4.069 -5.993 -1.398 1.00 0.00 C ATOM 236 C GLN A 75 -4.755 -6.916 -0.394 1.00 0.00 C ATOM 237 O GLN A 75 -4.186 -7.247 0.646 1.00 0.00 O ATOM 238 CB GLN A 75 -3.410 -6.820 -2.504 1.00 0.00 C ATOM 239 CG GLN A 75 -2.420 -7.853 -1.985 1.00 0.00 C ATOM 240 CD GLN A 75 -1.505 -8.380 -3.072 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.920 -9.172 -3.918 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.252 -7.943 -3.053 1.00 0.00 N ATOM 0 H GLN A 75 -2.127 -5.265 -1.089 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.824 -5.344 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.185 -7.328 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.895 -6.148 -3.191 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.818 -7.408 -1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.967 -8.685 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.048 -7.286 -2.333 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.411 -8.264 -3.759 1.00 0.00 H new ATOM 251 N PRO A 76 -5.993 -7.347 -0.694 1.00 0.00 N ATOM 252 CA PRO A 76 -6.754 -8.237 0.188 1.00 0.00 C ATOM 253 C PRO A 76 -6.133 -9.626 0.282 1.00 0.00 C ATOM 254 O PRO A 76 -5.461 -10.080 -0.643 1.00 0.00 O ATOM 255 CB PRO A 76 -8.131 -8.311 -0.475 1.00 0.00 C ATOM 256 CG PRO A 76 -7.883 -7.983 -1.906 1.00 0.00 C ATOM 257 CD PRO A 76 -6.745 -7.001 -1.914 1.00 0.00 C ATOM 0 HA PRO A 76 -6.782 -7.866 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.569 -9.303 -0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.826 -7.604 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.630 -8.879 -2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.772 -7.554 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.131 -7.104 -2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.102 -5.971 -1.889 1.00 0.00 H new ATOM 265 N HIS A 77 -6.364 -10.298 1.406 1.00 0.00 N ATOM 266 CA HIS A 77 -5.828 -11.636 1.621 1.00 0.00 C ATOM 267 C HIS A 77 -6.925 -12.688 1.493 1.00 0.00 C ATOM 268 O HIS A 77 -6.669 -13.818 1.075 1.00 0.00 O ATOM 269 CB HIS A 77 -5.173 -11.730 3.000 1.00 0.00 C ATOM 270 CG HIS A 77 -4.103 -12.774 3.084 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.300 -12.942 4.193 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.704 -13.708 2.188 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.453 -13.933 3.975 1.00 0.00 C ATOM 274 NE2 HIS A 77 -2.678 -14.414 2.766 1.00 0.00 N ATOM 0 H HIS A 77 -6.919 -9.937 2.182 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.076 -11.827 0.856 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.745 -10.761 3.257 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.940 -11.947 3.744 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.116 -13.868 1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.705 -14.289 4.668 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.171 -15.185 2.332 1.00 0.00 H new ATOM 283 N GLY A 78 -8.147 -12.310 1.855 1.00 0.00 N ATOM 284 CA GLY A 78 -9.264 -13.233 1.773 1.00 0.00 C ATOM 285 C GLY A 78 -10.445 -12.648 1.022 1.00 0.00 C ATOM 286 O GLY A 78 -11.594 -12.999 1.290 1.00 0.00 O ATOM 0 H GLY A 78 -8.383 -11.381 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.940 -14.148 1.278 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.578 -13.509 2.780 1.00 0.00 H new ATOM 290 N GLY A 79 -10.161 -11.754 0.081 1.00 0.00 N ATOM 291 CA GLY A 79 -11.219 -11.135 -0.696 1.00 0.00 C ATOM 292 C GLY A 79 -11.611 -9.773 -0.159 1.00 0.00 C ATOM 293 O GLY A 79 -12.436 -9.669 0.748 1.00 0.00 O ATOM 0 H GLY A 79 -9.218 -11.447 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.894 -11.034 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.093 -11.787 -0.698 1.00 0.00 H new ATOM 297 N GLY A 80 -11.018 -8.724 -0.721 1.00 0.00 N ATOM 298 CA GLY A 80 -11.323 -7.375 -0.281 1.00 0.00 C ATOM 299 C GLY A 80 -10.967 -7.145 1.174 1.00 0.00 C ATOM 300 O GLY A 80 -10.306 -7.974 1.799 1.00 0.00 O ATOM 0 H GLY A 80 -10.332 -8.784 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.780 -6.662 -0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.385 -7.180 -0.427 1.00 0.00 H new ATOM 304 N TRP A 81 -11.399 -6.009 1.711 1.00 0.00 N ATOM 305 CA TRP A 81 -11.117 -5.661 3.099 1.00 0.00 C ATOM 306 C TRP A 81 -12.267 -4.860 3.699 1.00 0.00 C ATOM 307 O TRP A 81 -13.090 -5.395 4.443 1.00 0.00 O ATOM 308 CB TRP A 81 -9.810 -4.862 3.200 1.00 0.00 C ATOM 309 CG TRP A 81 -9.469 -4.105 1.949 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.157 -4.637 0.731 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.407 -2.683 1.793 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.908 -3.634 -0.173 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.054 -2.425 0.455 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.617 -1.602 2.655 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.905 -1.132 -0.040 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.469 -0.319 2.162 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.117 -0.093 0.825 1.00 0.00 C ATOM 0 H TRP A 81 -11.947 -5.313 1.205 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.007 -6.587 3.664 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.887 -4.160 4.030 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.994 -5.545 3.435 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.113 -5.693 0.511 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.656 -3.767 -1.152 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.890 -1.766 3.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.632 -0.955 -1.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.627 0.524 2.819 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.011 0.921 0.470 1.00 0.00 H new ATOM 328 N GLY A 82 -12.319 -3.577 3.367 1.00 0.00 N ATOM 329 CA GLY A 82 -13.373 -2.718 3.874 1.00 0.00 C ATOM 330 C GLY A 82 -14.283 -2.201 2.776 1.00 0.00 C ATOM 331 O GLY A 82 -15.073 -1.283 2.998 1.00 0.00 O ATOM 0 H GLY A 82 -11.648 -3.114 2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.967 -3.269 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.927 -1.873 4.399 1.00 0.00 H new ATOM 335 N GLN A 83 -14.175 -2.791 1.587 1.00 0.00 N ATOM 336 CA GLN A 83 -14.998 -2.380 0.455 1.00 0.00 C ATOM 337 C GLN A 83 -16.262 -3.232 0.363 1.00 0.00 C ATOM 338 O GLN A 83 -16.284 -4.375 0.823 1.00 0.00 O ATOM 339 CB GLN A 83 -14.200 -2.487 -0.846 1.00 0.00 C ATOM 340 CG GLN A 83 -13.831 -3.914 -1.220 1.00 0.00 C ATOM 341 CD GLN A 83 -12.798 -3.977 -2.328 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.694 -4.489 -2.135 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.151 -3.456 -3.497 1.00 0.00 N ATOM 0 H GLN A 83 -13.527 -3.553 1.384 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.293 -1.342 0.609 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.782 -2.047 -1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.288 -1.898 -0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.446 -4.429 -0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.728 -4.447 -1.534 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.076 -3.042 -3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.497 -3.470 -4.280 1.00 0.00 H new ATOM 352 N PRO A 84 -17.334 -2.688 -0.236 1.00 0.00 N ATOM 353 CA PRO A 84 -18.604 -3.405 -0.387 1.00 0.00 C ATOM 354 C PRO A 84 -18.481 -4.609 -1.313 1.00 0.00 C ATOM 355 O PRO A 84 -17.684 -4.606 -2.250 1.00 0.00 O ATOM 356 CB PRO A 84 -19.542 -2.358 -0.994 1.00 0.00 C ATOM 357 CG PRO A 84 -18.641 -1.368 -1.647 1.00 0.00 C ATOM 358 CD PRO A 84 -17.393 -1.332 -0.812 1.00 0.00 C ATOM 0 HA PRO A 84 -18.956 -3.808 0.562 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.223 -2.809 -1.716 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.157 -1.887 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.416 -1.662 -2.672 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.109 -0.385 -1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.512 -1.112 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.449 -0.567 -0.037 1.00 0.00 H new ATOM 366 N HIS A 85 -19.280 -5.637 -1.046 1.00 0.00 N ATOM 367 CA HIS A 85 -19.263 -6.848 -1.857 1.00 0.00 C ATOM 368 C HIS A 85 -20.423 -6.852 -2.848 1.00 0.00 C ATOM 369 O HIS A 85 -20.317 -7.415 -3.939 1.00 0.00 O ATOM 370 CB HIS A 85 -19.338 -8.088 -0.962 1.00 0.00 C ATOM 371 CG HIS A 85 -18.004 -8.540 -0.456 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.763 -8.836 0.870 1.00 0.00 N ATOM 373 CD2 HIS A 85 -16.834 -8.748 -1.104 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.503 -9.206 1.014 1.00 0.00 C ATOM 375 NE2 HIS A 85 -15.918 -9.161 -0.168 1.00 0.00 N ATOM 0 H HIS A 85 -19.947 -5.655 -0.274 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.328 -6.869 -2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.987 -7.875 -0.112 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.801 -8.902 -1.520 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.654 -8.614 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.032 -9.496 1.941 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -14.943 -9.395 -0.356 1.00 0.00 H new ATOM 384 N GLY A 86 -21.527 -6.222 -2.462 1.00 0.00 N ATOM 385 CA GLY A 86 -22.690 -6.164 -3.329 1.00 0.00 C ATOM 386 C GLY A 86 -22.947 -4.768 -3.862 1.00 0.00 C ATOM 387 O GLY A 86 -23.512 -4.603 -4.943 1.00 0.00 O ATOM 0 H GLY A 86 -21.638 -5.750 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.550 -6.849 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.567 -6.507 -2.779 1.00 0.00 H new ATOM 391 N GLY A 87 -22.532 -3.760 -3.101 1.00 0.00 N ATOM 392 CA GLY A 87 -22.729 -2.385 -3.519 1.00 0.00 C ATOM 393 C GLY A 87 -22.322 -1.387 -2.453 1.00 0.00 C ATOM 394 O GLY A 87 -21.682 -0.379 -2.749 1.00 0.00 O ATOM 0 H GLY A 87 -22.063 -3.872 -2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.152 -2.199 -4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.778 -2.233 -3.772 1.00 0.00 H new ATOM 398 N GLY A 88 -22.697 -1.668 -1.209 1.00 0.00 N ATOM 399 CA GLY A 88 -22.358 -0.778 -0.114 1.00 0.00 C ATOM 400 C GLY A 88 -22.295 -1.494 1.221 1.00 0.00 C ATOM 401 O GLY A 88 -22.146 -2.714 1.272 1.00 0.00 O ATOM 0 H GLY A 88 -23.229 -2.496 -0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.395 -0.309 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.097 0.022 -0.059 1.00 0.00 H new ATOM 405 N TRP A 89 -22.400 -0.729 2.302 1.00 0.00 N ATOM 406 CA TRP A 89 -22.345 -1.291 3.647 1.00 0.00 C ATOM 407 C TRP A 89 -23.238 -0.499 4.598 1.00 0.00 C ATOM 408 O TRP A 89 -24.352 -0.917 4.914 1.00 0.00 O ATOM 409 CB TRP A 89 -20.900 -1.302 4.167 1.00 0.00 C ATOM 410 CG TRP A 89 -20.029 -0.251 3.542 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.652 -0.175 2.231 1.00 0.00 C ATOM 412 CD2 TRP A 89 -19.427 0.870 4.199 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.860 0.927 2.032 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.704 1.585 3.224 1.00 0.00 C ATOM 415 CE3 TRP A 89 -19.431 1.342 5.515 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.993 2.744 3.525 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -18.724 2.492 5.812 1.00 0.00 C ATOM 418 CH2 TRP A 89 -18.014 3.182 4.821 1.00 0.00 C ATOM 0 H TRP A 89 -22.524 0.283 2.273 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.709 -2.317 3.602 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -20.910 -1.158 5.247 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -20.463 -2.283 3.980 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.936 -0.880 1.463 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.453 1.211 1.141 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -19.977 0.818 6.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -17.445 3.278 2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -18.719 2.865 6.826 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -17.472 4.078 5.085 1.00 0.00 H new ATOM 429 N GLY A 90 -22.740 0.646 5.044 1.00 0.00 N ATOM 430 CA GLY A 90 -23.499 1.487 5.949 1.00 0.00 C ATOM 431 C GLY A 90 -23.382 2.957 5.599 1.00 0.00 C ATOM 432 O GLY A 90 -23.600 3.825 6.445 1.00 0.00 O ATOM 0 H GLY A 90 -21.820 1.009 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -24.548 1.192 5.923 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -23.148 1.329 6.969 1.00 0.00 H new ATOM 436 N GLN A 91 -23.034 3.238 4.346 1.00 0.00 N ATOM 437 CA GLN A 91 -22.884 4.611 3.881 1.00 0.00 C ATOM 438 C GLN A 91 -24.235 5.317 3.822 1.00 0.00 C ATOM 439 O GLN A 91 -25.144 4.918 4.582 1.00 0.00 O ATOM 440 CB GLN A 91 -22.223 4.634 2.500 1.00 0.00 C ATOM 441 CG GLN A 91 -21.110 3.611 2.337 1.00 0.00 C ATOM 442 CD GLN A 91 -20.240 3.883 1.126 1.00 0.00 C ATOM 443 OE1 GLN A 91 -20.057 3.017 0.271 1.00 0.00 O ATOM 444 NE2 GLN A 91 -19.697 5.093 1.047 1.00 0.00 N ATOM 0 H GLN A 91 -22.851 2.531 3.634 1.00 0.00 H new ATOM 0 HA GLN A 91 -22.248 5.141 4.590 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -22.984 4.454 1.740 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.819 5.630 2.317 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -20.489 3.610 3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -21.546 2.616 2.250 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -19.875 5.781 1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -19.102 5.334 0.255 1.00 0.00 H new