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= -0.16 X(o=-0.16,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.53 X(o=-0.53,f=-0.091) USER MOD Single : A 83 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.26) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= -0.305 X(o=-0.3,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.045 -9.407 0.114 1.00 0.00 N ATOM 197 CA GLY A 72 1.225 -8.452 -0.608 1.00 0.00 C ATOM 198 C GLY A 72 1.510 -7.018 -0.206 1.00 0.00 C ATOM 199 O GLY A 72 2.471 -6.745 0.513 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.397 -8.567 -1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.173 -8.673 -0.429 1.00 0.00 H new ATOM 203 N TRP A 73 0.675 -6.100 -0.680 1.00 0.00 N ATOM 204 CA TRP A 73 0.840 -4.682 -0.377 1.00 0.00 C ATOM 205 C TRP A 73 -0.515 -3.997 -0.237 1.00 0.00 C ATOM 206 O TRP A 73 -0.980 -3.736 0.872 1.00 0.00 O ATOM 207 CB TRP A 73 1.666 -3.992 -1.472 1.00 0.00 C ATOM 208 CG TRP A 73 1.582 -4.673 -2.806 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.031 -5.925 -3.114 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.017 -4.142 -4.010 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.775 -6.208 -4.432 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.154 -5.130 -5.005 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.406 -2.930 -4.343 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.704 -4.940 -6.309 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.042 -2.744 -5.638 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.109 -3.744 -6.607 1.00 0.00 C ATOM 0 H TRP A 73 -0.125 -6.312 -1.277 1.00 0.00 H new ATOM 0 HA TRP A 73 1.371 -4.598 0.571 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.326 -2.962 -1.577 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.709 -3.953 -1.158 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.517 -6.595 -2.421 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.009 -7.079 -4.908 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.286 -2.153 -3.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.820 -5.709 -7.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.516 -1.812 -5.907 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.251 -3.568 -7.610 1.00 0.00 H new ATOM 227 N GLY A 74 -1.142 -3.712 -1.370 1.00 0.00 N ATOM 228 CA GLY A 74 -2.438 -3.063 -1.362 1.00 0.00 C ATOM 229 C GLY A 74 -3.572 -4.027 -1.652 1.00 0.00 C ATOM 230 O GLY A 74 -4.719 -3.773 -1.286 1.00 0.00 O ATOM 0 H GLY A 74 -0.774 -3.920 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.601 -2.597 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.445 -2.265 -2.104 1.00 0.00 H new ATOM 234 N GLN A 75 -3.252 -5.135 -2.315 1.00 0.00 N ATOM 235 CA GLN A 75 -4.255 -6.138 -2.653 1.00 0.00 C ATOM 236 C GLN A 75 -4.874 -6.736 -1.392 1.00 0.00 C ATOM 237 O GLN A 75 -4.230 -6.800 -0.345 1.00 0.00 O ATOM 238 CB GLN A 75 -3.633 -7.245 -3.507 1.00 0.00 C ATOM 239 CG GLN A 75 -2.600 -8.078 -2.766 1.00 0.00 C ATOM 240 CD GLN A 75 -1.714 -8.877 -3.703 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.642 -10.102 -3.615 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.031 -8.182 -4.606 1.00 0.00 N ATOM 0 H GLN A 75 -2.308 -5.360 -2.628 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.044 -5.649 -3.225 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.425 -7.901 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.165 -6.797 -4.383 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.979 -7.422 -2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.109 -8.759 -2.084 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.121 -7.167 -4.643 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.416 -8.664 -5.262 1.00 0.00 H new ATOM 251 N PRO A 76 -6.138 -7.186 -1.477 1.00 0.00 N ATOM 252 CA PRO A 76 -6.842 -7.782 -0.338 1.00 0.00 C ATOM 253 C PRO A 76 -6.168 -9.057 0.159 1.00 0.00 C ATOM 254 O PRO A 76 -5.463 -9.731 -0.591 1.00 0.00 O ATOM 255 CB PRO A 76 -8.237 -8.098 -0.890 1.00 0.00 C ATOM 256 CG PRO A 76 -8.074 -8.126 -2.372 1.00 0.00 C ATOM 257 CD PRO A 76 -6.977 -7.149 -2.687 1.00 0.00 C ATOM 0 HA PRO A 76 -6.855 -7.110 0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.601 -9.055 -0.516 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.961 -7.341 -0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.816 -9.127 -2.717 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -9.001 -7.846 -2.872 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.417 -7.444 -3.575 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.369 -6.150 -2.875 1.00 0.00 H new ATOM 265 N HIS A 77 -6.394 -9.382 1.427 1.00 0.00 N ATOM 266 CA HIS A 77 -5.813 -10.578 2.026 1.00 0.00 C ATOM 267 C HIS A 77 -6.886 -11.629 2.289 1.00 0.00 C ATOM 268 O HIS A 77 -6.615 -12.829 2.262 1.00 0.00 O ATOM 269 CB HIS A 77 -5.097 -10.224 3.331 1.00 0.00 C ATOM 270 CG HIS A 77 -5.916 -9.373 4.251 1.00 0.00 C ATOM 271 ND1 HIS A 77 -6.605 -9.880 5.333 1.00 0.00 N ATOM 272 CD2 HIS A 77 -6.157 -8.040 4.247 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.233 -8.897 5.953 1.00 0.00 C ATOM 274 NE2 HIS A 77 -6.976 -7.770 5.315 1.00 0.00 N ATOM 0 H HIS A 77 -6.976 -8.834 2.060 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.089 -10.992 1.324 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.824 -11.144 3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.169 -9.703 3.097 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -5.776 -7.323 3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -7.852 -8.998 6.832 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.329 -6.849 5.574 1.00 0.00 H new ATOM 283 N GLY A 78 -8.107 -11.169 2.546 1.00 0.00 N ATOM 284 CA GLY A 78 -9.204 -12.081 2.811 1.00 0.00 C ATOM 285 C GLY A 78 -10.251 -12.064 1.713 1.00 0.00 C ATOM 286 O GLY A 78 -10.554 -13.100 1.121 1.00 0.00 O ATOM 0 H GLY A 78 -8.356 -10.180 2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.813 -13.093 2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.672 -11.816 3.759 1.00 0.00 H new ATOM 290 N GLY A 79 -10.803 -10.887 1.442 1.00 0.00 N ATOM 291 CA GLY A 79 -11.814 -10.763 0.409 1.00 0.00 C ATOM 292 C GLY A 79 -12.141 -9.318 0.082 1.00 0.00 C ATOM 293 O GLY A 79 -13.275 -8.996 -0.271 1.00 0.00 O ATOM 0 H GLY A 79 -10.569 -10.016 1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.469 -11.267 -0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.722 -11.273 0.731 1.00 0.00 H new ATOM 297 N GLY A 80 -11.144 -8.447 0.199 1.00 0.00 N ATOM 298 CA GLY A 80 -11.353 -7.040 -0.090 1.00 0.00 C ATOM 299 C GLY A 80 -10.661 -6.131 0.907 1.00 0.00 C ATOM 300 O GLY A 80 -9.847 -6.585 1.711 1.00 0.00 O ATOM 0 H GLY A 80 -10.196 -8.690 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.986 -6.820 -1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.422 -6.827 -0.089 1.00 0.00 H new ATOM 304 N TRP A 81 -10.980 -4.843 0.846 1.00 0.00 N ATOM 305 CA TRP A 81 -10.381 -3.861 1.744 1.00 0.00 C ATOM 306 C TRP A 81 -11.383 -2.767 2.095 1.00 0.00 C ATOM 307 O TRP A 81 -11.964 -2.766 3.180 1.00 0.00 O ATOM 308 CB TRP A 81 -9.131 -3.241 1.104 1.00 0.00 C ATOM 309 CG TRP A 81 -9.145 -3.271 -0.396 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.118 -4.379 -1.193 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.191 -2.144 -1.279 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.149 -4.013 -2.514 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.192 -2.645 -2.594 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.232 -0.760 -1.085 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.234 -1.812 -3.709 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.273 0.066 -2.193 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.273 -0.461 -3.489 1.00 0.00 C ATOM 0 H TRP A 81 -11.651 -4.454 0.184 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.091 -4.374 2.661 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.037 -2.207 1.437 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.249 -3.772 1.461 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.078 -5.397 -0.835 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.141 -4.654 -3.308 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.232 -0.344 -0.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.236 -2.217 -4.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.306 1.137 -2.056 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.304 0.212 -4.333 1.00 0.00 H new ATOM 328 N GLY A 82 -11.579 -1.838 1.168 1.00 0.00 N ATOM 329 CA GLY A 82 -12.511 -0.749 1.391 1.00 0.00 C ATOM 330 C GLY A 82 -13.826 -0.950 0.662 1.00 0.00 C ATOM 331 O GLY A 82 -14.838 -0.347 1.018 1.00 0.00 O ATOM 0 H GLY A 82 -11.108 -1.819 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -12.703 -0.653 2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.057 0.186 1.063 1.00 0.00 H new ATOM 335 N GLN A 83 -13.813 -1.801 -0.362 1.00 0.00 N ATOM 336 CA GLN A 83 -15.015 -2.076 -1.140 1.00 0.00 C ATOM 337 C GLN A 83 -16.128 -2.623 -0.250 1.00 0.00 C ATOM 338 O GLN A 83 -15.864 -3.223 0.792 1.00 0.00 O ATOM 339 CB GLN A 83 -14.705 -3.073 -2.260 1.00 0.00 C ATOM 340 CG GLN A 83 -14.315 -4.453 -1.756 1.00 0.00 C ATOM 341 CD GLN A 83 -13.614 -5.283 -2.814 1.00 0.00 C ATOM 342 OE1 GLN A 83 -14.223 -5.694 -3.802 1.00 0.00 O ATOM 343 NE2 GLN A 83 -12.325 -5.534 -2.612 1.00 0.00 N ATOM 0 H GLN A 83 -12.985 -2.310 -0.670 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.355 -1.138 -1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.579 -3.165 -2.905 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.896 -2.677 -2.873 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.662 -4.348 -0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.209 -4.979 -1.420 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -11.860 -5.174 -1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -11.801 -6.087 -3.290 1.00 0.00 H new ATOM 352 N PRO A 84 -17.396 -2.423 -0.651 1.00 0.00 N ATOM 353 CA PRO A 84 -18.552 -2.900 0.118 1.00 0.00 C ATOM 354 C PRO A 84 -18.600 -4.421 0.205 1.00 0.00 C ATOM 355 O PRO A 84 -18.076 -5.120 -0.662 1.00 0.00 O ATOM 356 CB PRO A 84 -19.756 -2.372 -0.670 1.00 0.00 C ATOM 357 CG PRO A 84 -19.240 -2.118 -2.044 1.00 0.00 C ATOM 358 CD PRO A 84 -17.801 -1.719 -1.879 1.00 0.00 C ATOM 0 HA PRO A 84 -18.521 -2.554 1.151 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.568 -3.099 -0.682 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.151 -1.460 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.329 -3.009 -2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.810 -1.329 -2.535 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.198 -2.023 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.691 -0.639 -1.779 1.00 0.00 H new ATOM 366 N HIS A 85 -19.235 -4.926 1.258 1.00 0.00 N ATOM 367 CA HIS A 85 -19.356 -6.365 1.460 1.00 0.00 C ATOM 368 C HIS A 85 -20.792 -6.826 1.230 1.00 0.00 C ATOM 369 O HIS A 85 -21.031 -7.961 0.816 1.00 0.00 O ATOM 370 CB HIS A 85 -18.907 -6.741 2.873 1.00 0.00 C ATOM 371 CG HIS A 85 -18.261 -8.089 2.956 1.00 0.00 C ATOM 372 ND1 HIS A 85 -18.773 -9.125 3.710 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.137 -8.571 2.374 1.00 0.00 C ATOM 374 CE1 HIS A 85 -17.992 -10.184 3.588 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.993 -9.873 2.783 1.00 0.00 N ATOM 0 H HIS A 85 -19.674 -4.360 1.984 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.712 -6.865 0.737 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -18.207 -5.988 3.235 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.770 -6.719 3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.477 -8.031 1.711 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -18.145 -11.141 4.065 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.236 -10.499 2.509 1.00 0.00 H new ATOM 384 N GLY A 86 -21.745 -5.940 1.502 1.00 0.00 N ATOM 385 CA GLY A 86 -23.144 -6.274 1.319 1.00 0.00 C ATOM 386 C GLY A 86 -23.761 -5.556 0.135 1.00 0.00 C ATOM 387 O GLY A 86 -24.218 -6.190 -0.816 1.00 0.00 O ATOM 0 H GLY A 86 -21.572 -4.996 1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -23.242 -7.350 1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.697 -6.019 2.223 1.00 0.00 H new ATOM 391 N GLY A 87 -23.774 -4.228 0.192 1.00 0.00 N ATOM 392 CA GLY A 87 -24.341 -3.445 -0.891 1.00 0.00 C ATOM 393 C GLY A 87 -23.981 -1.976 -0.797 1.00 0.00 C ATOM 394 O GLY A 87 -24.747 -1.113 -1.225 1.00 0.00 O ATOM 0 H GLY A 87 -23.402 -3.680 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.990 -3.841 -1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -25.426 -3.551 -0.882 1.00 0.00 H new ATOM 398 N GLY A 88 -22.808 -1.689 -0.238 1.00 0.00 N ATOM 399 CA GLY A 88 -22.369 -0.313 -0.102 1.00 0.00 C ATOM 400 C GLY A 88 -21.785 -0.021 1.265 1.00 0.00 C ATOM 401 O GLY A 88 -21.471 -0.939 2.025 1.00 0.00 O ATOM 0 H GLY A 88 -22.155 -2.385 0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.622 -0.096 -0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.212 0.353 -0.283 1.00 0.00 H new ATOM 405 N TRP A 89 -21.631 1.261 1.576 1.00 0.00 N ATOM 406 CA TRP A 89 -21.072 1.679 2.858 1.00 0.00 C ATOM 407 C TRP A 89 -21.715 2.979 3.329 1.00 0.00 C ATOM 408 O TRP A 89 -22.607 2.972 4.177 1.00 0.00 O ATOM 409 CB TRP A 89 -19.551 1.852 2.749 1.00 0.00 C ATOM 410 CG TRP A 89 -19.080 2.172 1.361 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.160 1.364 0.263 1.00 0.00 C ATOM 412 CD2 TRP A 89 -18.456 3.384 0.922 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.632 2.000 -0.832 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.191 3.241 -0.455 1.00 0.00 C ATOM 415 CE3 TRP A 89 -18.099 4.577 1.556 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.585 4.247 -1.204 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -17.497 5.574 0.810 1.00 0.00 C ATOM 418 CH2 TRP A 89 -17.246 5.403 -0.557 1.00 0.00 C ATOM 0 H TRP A 89 -21.886 2.031 0.957 1.00 0.00 H new ATOM 0 HA TRP A 89 -21.286 0.901 3.591 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -19.235 2.648 3.423 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.065 0.937 3.087 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.578 0.368 0.257 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.577 1.612 -1.774 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -18.290 4.718 2.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -17.390 4.119 -2.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -17.216 6.500 1.290 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -16.775 6.201 -1.112 1.00 0.00 H new ATOM 429 N GLY A 90 -21.259 4.090 2.768 1.00 0.00 N ATOM 430 CA GLY A 90 -21.798 5.387 3.133 1.00 0.00 C ATOM 431 C GLY A 90 -21.979 6.291 1.929 1.00 0.00 C ATOM 432 O GLY A 90 -22.017 7.515 2.062 1.00 0.00 O ATOM 0 H GLY A 90 -20.522 4.117 2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -22.758 5.252 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -21.131 5.867 3.849 1.00 0.00 H new ATOM 436 N GLN A 91 -22.088 5.685 0.750 1.00 0.00 N ATOM 437 CA GLN A 91 -22.264 6.438 -0.485 1.00 0.00 C ATOM 438 C GLN A 91 -23.629 7.120 -0.518 1.00 0.00 C ATOM 439 O GLN A 91 -23.785 8.092 -1.286 1.00 0.00 O ATOM 440 CB GLN A 91 -22.114 5.514 -1.697 1.00 0.00 C ATOM 441 CG GLN A 91 -21.004 4.484 -1.544 1.00 0.00 C ATOM 442 CD GLN A 91 -20.625 3.836 -2.862 1.00 0.00 C ATOM 443 OE1 GLN A 91 -20.312 4.520 -3.836 1.00 0.00 O ATOM 444 NE2 GLN A 91 -20.653 2.509 -2.900 1.00 0.00 N ATOM 0 H GLN A 91 -22.057 4.673 0.625 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.492 7.207 -0.524 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -23.058 4.996 -1.868 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.918 6.119 -2.582 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -20.125 4.963 -1.113 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -21.323 3.713 -0.843 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -20.918 1.980 -2.069 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -20.409 2.018 -3.760 1.00 0.00 H new