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= -0.0265 K(o=-0.027,f=-1.5!) USER MOD Single : A 77 HIS : no HD1:sc= -0.0501 X(o=-0.05,f=0) USER MOD Single : A 83 GLN : amide:sc= -0.273 K(o=-0.27,f=-0.83) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 1.861 -9.017 1.136 1.00 0.00 N ATOM 197 CA GLY A 72 1.226 -8.123 0.185 1.00 0.00 C ATOM 198 C GLY A 72 1.540 -6.665 0.459 1.00 0.00 C ATOM 199 O GLY A 72 2.532 -6.348 1.115 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.553 -8.378 -0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.147 -8.271 0.217 1.00 0.00 H new ATOM 203 N TRP A 73 0.694 -5.776 -0.051 1.00 0.00 N ATOM 204 CA TRP A 73 0.885 -4.341 0.132 1.00 0.00 C ATOM 205 C TRP A 73 -0.458 -3.627 0.232 1.00 0.00 C ATOM 206 O TRP A 73 -0.914 -3.287 1.324 1.00 0.00 O ATOM 207 CB TRP A 73 1.708 -3.756 -1.023 1.00 0.00 C ATOM 208 CG TRP A 73 1.607 -4.548 -2.295 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.054 -5.822 -2.501 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.023 -4.122 -3.531 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.779 -6.216 -3.786 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.149 -5.189 -4.441 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.405 -2.943 -3.957 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.679 -5.112 -5.749 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.059 -2.867 -5.256 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.079 -3.945 -6.139 1.00 0.00 C ATOM 0 H TRP A 73 -0.132 -6.024 -0.595 1.00 0.00 H new ATOM 0 HA TRP A 73 1.430 -4.188 1.063 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.377 -2.735 -1.213 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.754 -3.701 -0.721 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.551 -6.431 -1.760 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.006 -7.125 -4.189 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.292 -2.107 -3.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.784 -5.943 -6.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.537 -1.960 -5.597 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.295 -3.854 -7.148 1.00 0.00 H new ATOM 227 N GLY A 74 -1.086 -3.405 -0.915 1.00 0.00 N ATOM 228 CA GLY A 74 -2.373 -2.736 -0.941 1.00 0.00 C ATOM 229 C GLY A 74 -3.494 -3.643 -1.414 1.00 0.00 C ATOM 230 O GLY A 74 -4.603 -3.181 -1.678 1.00 0.00 O ATOM 0 H GLY A 74 -0.727 -3.677 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.606 -2.367 0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.313 -1.867 -1.596 1.00 0.00 H new ATOM 234 N GLN A 75 -3.206 -4.938 -1.522 1.00 0.00 N ATOM 235 CA GLN A 75 -4.202 -5.906 -1.966 1.00 0.00 C ATOM 236 C GLN A 75 -4.926 -6.528 -0.774 1.00 0.00 C ATOM 237 O GLN A 75 -4.377 -6.603 0.326 1.00 0.00 O ATOM 238 CB GLN A 75 -3.542 -7.002 -2.805 1.00 0.00 C ATOM 239 CG GLN A 75 -2.572 -7.868 -2.019 1.00 0.00 C ATOM 240 CD GLN A 75 -1.706 -8.733 -2.915 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.596 -8.488 -4.117 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.086 -9.753 -2.333 1.00 0.00 N ATOM 0 H GLN A 75 -2.293 -5.339 -1.308 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.934 -5.380 -2.579 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.318 -7.637 -3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.011 -6.541 -3.638 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.933 -7.230 -1.409 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.132 -8.506 -1.335 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.205 -9.919 -1.334 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.490 -10.370 -2.885 1.00 0.00 H new ATOM 251 N PRO A 76 -6.174 -6.984 -0.977 1.00 0.00 N ATOM 252 CA PRO A 76 -6.971 -7.601 0.088 1.00 0.00 C ATOM 253 C PRO A 76 -6.354 -8.900 0.594 1.00 0.00 C ATOM 254 O PRO A 76 -5.655 -9.596 -0.143 1.00 0.00 O ATOM 255 CB PRO A 76 -8.323 -7.877 -0.578 1.00 0.00 C ATOM 256 CG PRO A 76 -8.042 -7.888 -2.042 1.00 0.00 C ATOM 257 CD PRO A 76 -6.903 -6.933 -2.255 1.00 0.00 C ATOM 0 HA PRO A 76 -7.041 -6.955 0.963 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.737 -8.830 -0.249 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.052 -7.108 -0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.779 -8.890 -2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.920 -7.580 -2.610 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.273 -7.239 -3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.258 -5.926 -2.476 1.00 0.00 H new ATOM 265 N HIS A 77 -6.621 -9.221 1.856 1.00 0.00 N ATOM 266 CA HIS A 77 -6.094 -10.439 2.463 1.00 0.00 C ATOM 267 C HIS A 77 -7.200 -11.472 2.654 1.00 0.00 C ATOM 268 O HIS A 77 -6.946 -12.676 2.641 1.00 0.00 O ATOM 269 CB HIS A 77 -5.440 -10.120 3.808 1.00 0.00 C ATOM 270 CG HIS A 77 -4.564 -11.221 4.323 1.00 0.00 C ATOM 271 ND1 HIS A 77 -4.196 -11.333 5.647 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.983 -12.264 3.682 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.426 -12.397 5.798 1.00 0.00 C ATOM 274 NE2 HIS A 77 -3.283 -12.978 4.622 1.00 0.00 N ATOM 0 H HIS A 77 -7.199 -8.655 2.478 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.343 -10.856 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.847 -9.211 3.708 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.219 -9.913 4.542 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.057 -12.491 2.629 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -2.988 -12.733 6.726 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.740 -13.822 4.441 1.00 0.00 H new ATOM 283 N GLY A 78 -8.428 -10.993 2.831 1.00 0.00 N ATOM 284 CA GLY A 78 -9.553 -11.890 3.022 1.00 0.00 C ATOM 285 C GLY A 78 -10.877 -11.248 2.657 1.00 0.00 C ATOM 286 O GLY A 78 -11.926 -11.642 3.166 1.00 0.00 O ATOM 0 H GLY A 78 -8.664 -10.001 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -9.407 -12.784 2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.584 -12.212 4.063 1.00 0.00 H new ATOM 290 N GLY A 79 -10.831 -10.257 1.770 1.00 0.00 N ATOM 291 CA GLY A 79 -12.045 -9.580 1.353 1.00 0.00 C ATOM 292 C GLY A 79 -11.891 -8.071 1.326 1.00 0.00 C ATOM 293 O GLY A 79 -12.160 -7.396 2.320 1.00 0.00 O ATOM 0 H GLY A 79 -9.976 -9.912 1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -12.330 -9.930 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.856 -9.847 2.030 1.00 0.00 H new ATOM 297 N GLY A 80 -11.460 -7.543 0.186 1.00 0.00 N ATOM 298 CA GLY A 80 -11.280 -6.108 0.052 1.00 0.00 C ATOM 299 C GLY A 80 -10.332 -5.539 1.090 1.00 0.00 C ATOM 300 O GLY A 80 -9.746 -6.279 1.881 1.00 0.00 O ATOM 0 H GLY A 80 -11.232 -8.083 -0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.898 -5.885 -0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.248 -5.614 0.140 1.00 0.00 H new ATOM 304 N TRP A 81 -10.176 -4.220 1.078 1.00 0.00 N ATOM 305 CA TRP A 81 -9.285 -3.544 2.015 1.00 0.00 C ATOM 306 C TRP A 81 -9.884 -2.218 2.472 1.00 0.00 C ATOM 307 O TRP A 81 -10.444 -2.120 3.564 1.00 0.00 O ATOM 308 CB TRP A 81 -7.910 -3.308 1.374 1.00 0.00 C ATOM 309 CG TRP A 81 -7.954 -3.225 -0.124 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.333 -4.213 -0.987 1.00 0.00 C ATOM 311 CD2 TRP A 81 -7.606 -2.097 -0.934 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.250 -3.767 -2.281 1.00 0.00 N ATOM 313 CE2 TRP A 81 -7.803 -2.471 -2.278 1.00 0.00 C ATOM 314 CE3 TRP A 81 -7.149 -0.805 -0.656 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -7.560 -1.602 -3.337 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -6.906 0.057 -1.709 1.00 0.00 C ATOM 317 CH2 TRP A 81 -7.113 -0.344 -3.035 1.00 0.00 C ATOM 0 H TRP A 81 -10.656 -3.596 0.429 1.00 0.00 H new ATOM 0 HA TRP A 81 -9.161 -4.186 2.887 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -7.488 -2.384 1.769 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -7.239 -4.116 1.666 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.652 -5.202 -0.693 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.483 -4.311 -3.111 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -6.989 -0.486 0.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -7.718 -1.909 -4.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -6.551 1.056 -1.506 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -6.916 0.354 -3.836 1.00 0.00 H new ATOM 328 N GLY A 82 -9.766 -1.203 1.625 1.00 0.00 N ATOM 329 CA GLY A 82 -10.302 0.104 1.952 1.00 0.00 C ATOM 330 C GLY A 82 -11.373 0.554 0.977 1.00 0.00 C ATOM 331 O GLY A 82 -11.681 1.742 0.887 1.00 0.00 O ATOM 0 H GLY A 82 -9.308 -1.262 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -10.719 0.080 2.959 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -9.492 0.834 1.959 1.00 0.00 H new ATOM 335 N GLN A 83 -11.946 -0.399 0.246 1.00 0.00 N ATOM 336 CA GLN A 83 -12.989 -0.093 -0.726 1.00 0.00 C ATOM 337 C GLN A 83 -14.359 -0.037 -0.053 1.00 0.00 C ATOM 338 O GLN A 83 -14.576 -0.664 0.984 1.00 0.00 O ATOM 339 CB GLN A 83 -12.996 -1.139 -1.842 1.00 0.00 C ATOM 340 CG GLN A 83 -13.403 -2.527 -1.373 1.00 0.00 C ATOM 341 CD GLN A 83 -13.294 -3.568 -2.470 1.00 0.00 C ATOM 342 OE1 GLN A 83 -13.055 -3.239 -3.632 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.470 -4.834 -2.106 1.00 0.00 N ATOM 0 H GLN A 83 -11.705 -1.388 0.309 1.00 0.00 H new ATOM 0 HA GLN A 83 -12.776 0.885 -1.157 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -13.679 -0.815 -2.628 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -12.002 -1.192 -2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -12.774 -2.822 -0.533 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.429 -2.496 -1.007 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -13.666 -5.062 -1.131 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -13.409 -5.578 -2.801 1.00 0.00 H new ATOM 352 N PRO A 84 -15.306 0.716 -0.638 1.00 0.00 N ATOM 353 CA PRO A 84 -16.659 0.848 -0.090 1.00 0.00 C ATOM 354 C PRO A 84 -17.437 -0.462 -0.146 1.00 0.00 C ATOM 355 O PRO A 84 -17.115 -1.354 -0.932 1.00 0.00 O ATOM 356 CB PRO A 84 -17.314 1.897 -0.994 1.00 0.00 C ATOM 357 CG PRO A 84 -16.542 1.842 -2.266 1.00 0.00 C ATOM 358 CD PRO A 84 -15.132 1.495 -1.878 1.00 0.00 C ATOM 0 HA PRO A 84 -16.643 1.126 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -18.367 1.672 -1.161 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -17.267 2.890 -0.546 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -16.956 1.094 -2.942 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -16.579 2.799 -2.787 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -14.633 0.913 -2.653 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -14.529 2.388 -1.712 1.00 0.00 H new ATOM 366 N HIS A 85 -18.462 -0.572 0.694 1.00 0.00 N ATOM 367 CA HIS A 85 -19.287 -1.773 0.740 1.00 0.00 C ATOM 368 C HIS A 85 -20.664 -1.511 0.139 1.00 0.00 C ATOM 369 O HIS A 85 -21.286 -2.408 -0.428 1.00 0.00 O ATOM 370 CB HIS A 85 -19.431 -2.262 2.182 1.00 0.00 C ATOM 371 CG HIS A 85 -18.122 -2.469 2.877 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.809 -1.880 4.084 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.040 -3.208 2.530 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.591 -2.246 4.448 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.105 -3.051 3.523 1.00 0.00 N ATOM 0 H HIS A 85 -18.740 0.156 1.352 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.794 -2.545 0.149 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.022 -1.539 2.745 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.987 -3.199 2.185 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.933 -3.808 1.639 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.081 -1.938 5.349 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -15.183 -3.487 3.542 1.00 0.00 H new ATOM 384 N GLY A 86 -21.135 -0.274 0.269 1.00 0.00 N ATOM 385 CA GLY A 86 -22.435 0.084 -0.266 1.00 0.00 C ATOM 386 C GLY A 86 -22.406 1.389 -1.036 1.00 0.00 C ATOM 387 O GLY A 86 -23.415 2.090 -1.119 1.00 0.00 O ATOM 0 H GLY A 86 -20.639 0.486 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.787 -0.713 -0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.151 0.164 0.552 1.00 0.00 H new ATOM 391 N GLY A 87 -21.249 1.715 -1.602 1.00 0.00 N ATOM 392 CA GLY A 87 -21.116 2.943 -2.363 1.00 0.00 C ATOM 393 C GLY A 87 -20.361 4.017 -1.605 1.00 0.00 C ATOM 394 O GLY A 87 -20.951 4.771 -0.831 1.00 0.00 O ATOM 0 H GLY A 87 -20.401 1.151 -1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -20.599 2.732 -3.299 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -22.107 3.315 -2.623 1.00 0.00 H new ATOM 398 N GLY A 88 -19.053 4.086 -1.826 1.00 0.00 N ATOM 399 CA GLY A 88 -18.238 5.079 -1.152 1.00 0.00 C ATOM 400 C GLY A 88 -18.297 4.952 0.358 1.00 0.00 C ATOM 401 O GLY A 88 -18.822 3.972 0.886 1.00 0.00 O ATOM 0 H GLY A 88 -18.542 3.472 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -17.204 4.980 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -18.571 6.075 -1.443 1.00 0.00 H new ATOM 405 N TRP A 89 -17.751 5.944 1.053 1.00 0.00 N ATOM 406 CA TRP A 89 -17.734 5.940 2.512 1.00 0.00 C ATOM 407 C TRP A 89 -17.829 7.360 3.057 1.00 0.00 C ATOM 408 O TRP A 89 -18.890 7.797 3.504 1.00 0.00 O ATOM 409 CB TRP A 89 -16.461 5.259 3.034 1.00 0.00 C ATOM 410 CG TRP A 89 -15.308 5.322 2.075 1.00 0.00 C ATOM 411 CD1 TRP A 89 -15.225 4.718 0.854 1.00 0.00 C ATOM 412 CD2 TRP A 89 -14.075 6.027 2.258 1.00 0.00 C ATOM 413 NE1 TRP A 89 -14.020 5.007 0.264 1.00 0.00 N ATOM 414 CE2 TRP A 89 -13.295 5.809 1.107 1.00 0.00 C ATOM 415 CE3 TRP A 89 -13.556 6.825 3.282 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -12.024 6.358 0.953 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -12.294 7.369 3.128 1.00 0.00 C ATOM 418 CH2 TRP A 89 -11.542 7.134 1.970 1.00 0.00 C ATOM 0 H TRP A 89 -17.314 6.762 0.629 1.00 0.00 H new ATOM 0 HA TRP A 89 -18.600 5.377 2.859 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -16.167 5.728 3.973 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -16.682 4.215 3.255 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -15.996 4.102 0.415 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -13.714 4.679 -0.652 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -14.130 7.013 4.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -11.441 6.177 0.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -11.882 7.985 3.913 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -10.560 7.575 1.879 1.00 0.00 H new ATOM 429 N GLY A 90 -16.712 8.074 3.016 1.00 0.00 N ATOM 430 CA GLY A 90 -16.682 9.439 3.504 1.00 0.00 C ATOM 431 C GLY A 90 -15.957 10.379 2.560 1.00 0.00 C ATOM 432 O GLY A 90 -15.552 11.474 2.953 1.00 0.00 O ATOM 0 H GLY A 90 -15.823 7.731 2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -17.703 9.792 3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -16.195 9.462 4.479 1.00 0.00 H new ATOM 436 N GLN A 91 -15.790 9.953 1.310 1.00 0.00 N ATOM 437 CA GLN A 91 -15.108 10.766 0.310 1.00 0.00 C ATOM 438 C GLN A 91 -15.837 12.089 0.096 1.00 0.00 C ATOM 439 O GLN A 91 -17.076 12.063 -0.054 1.00 0.00 O ATOM 440 CB GLN A 91 -15.008 10.006 -1.013 1.00 0.00 C ATOM 441 CG GLN A 91 -16.300 9.320 -1.421 1.00 0.00 C ATOM 442 CD GLN A 91 -16.311 8.918 -2.883 1.00 0.00 C ATOM 443 OE1 GLN A 91 -17.313 9.087 -3.578 1.00 0.00 O ATOM 444 NE2 GLN A 91 -15.193 8.382 -3.358 1.00 0.00 N ATOM 0 H GLN A 91 -16.118 9.050 0.967 1.00 0.00 H new ATOM 0 HA GLN A 91 -14.103 10.980 0.675 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -14.711 10.700 -1.799 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -14.219 9.258 -0.934 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -16.447 8.434 -0.803 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -17.139 9.988 -1.225 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -14.386 8.260 -2.746 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -15.141 8.092 -4.335 1.00 0.00 H new