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=0.000487 X(o=0.00049,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -1.65 K(o=-1.7,f=-0.5) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -0.223 X(o=-0.22,f=0.00097) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 1.727 -9.559 0.825 1.00 0.00 N ATOM 197 CA GLY A 72 1.109 -8.393 0.222 1.00 0.00 C ATOM 198 C GLY A 72 1.239 -7.155 1.088 1.00 0.00 C ATOM 199 O GLY A 72 2.135 -7.065 1.927 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.568 -8.204 -0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.054 -8.597 0.042 1.00 0.00 H new ATOM 203 N TRP A 73 0.344 -6.196 0.877 1.00 0.00 N ATOM 204 CA TRP A 73 0.362 -4.949 1.636 1.00 0.00 C ATOM 205 C TRP A 73 -1.052 -4.414 1.827 1.00 0.00 C ATOM 206 O TRP A 73 -1.644 -4.556 2.896 1.00 0.00 O ATOM 207 CB TRP A 73 1.230 -3.901 0.927 1.00 0.00 C ATOM 208 CG TRP A 73 1.339 -4.112 -0.555 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.942 -5.159 -1.190 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.831 -3.256 -1.586 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.836 -5.012 -2.550 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.161 -3.850 -2.820 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.130 -2.047 -1.586 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.811 -3.276 -4.040 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.215 -1.478 -2.797 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.124 -2.093 -4.010 1.00 0.00 C ATOM 0 H TRP A 73 -0.404 -6.258 0.186 1.00 0.00 H new ATOM 0 HA TRP A 73 0.791 -5.155 2.617 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.815 -2.911 1.115 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.229 -3.915 1.362 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.432 -5.984 -0.694 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.200 -5.662 -3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.137 -1.566 -0.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.072 -3.748 -4.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.755 -0.543 -2.809 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.163 -1.624 -4.940 1.00 0.00 H new ATOM 227 N GLY A 74 -1.587 -3.801 0.779 1.00 0.00 N ATOM 228 CA GLY A 74 -2.929 -3.253 0.841 1.00 0.00 C ATOM 229 C GLY A 74 -3.932 -4.096 0.077 1.00 0.00 C ATOM 230 O GLY A 74 -5.136 -4.009 0.318 1.00 0.00 O ATOM 0 H GLY A 74 -1.114 -3.673 -0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.240 -3.178 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.925 -2.241 0.436 1.00 0.00 H new ATOM 234 N GLN A 75 -3.435 -4.913 -0.848 1.00 0.00 N ATOM 235 CA GLN A 75 -4.298 -5.773 -1.649 1.00 0.00 C ATOM 236 C GLN A 75 -4.985 -6.822 -0.775 1.00 0.00 C ATOM 237 O GLN A 75 -4.476 -7.187 0.284 1.00 0.00 O ATOM 238 CB GLN A 75 -3.486 -6.461 -2.750 1.00 0.00 C ATOM 239 CG GLN A 75 -2.459 -7.450 -2.220 1.00 0.00 C ATOM 240 CD GLN A 75 -1.453 -7.865 -3.276 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.775 -8.620 -4.194 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.226 -7.375 -3.150 1.00 0.00 N ATOM 0 H GLN A 75 -2.441 -4.997 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.066 -5.150 -2.108 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.168 -6.983 -3.421 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.975 -5.702 -3.342 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.932 -7.004 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.972 -8.335 -1.844 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.003 -6.752 -2.374 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.494 -7.621 -3.830 1.00 0.00 H new ATOM 251 N PRO A 76 -6.153 -7.321 -1.211 1.00 0.00 N ATOM 252 CA PRO A 76 -6.907 -8.333 -0.463 1.00 0.00 C ATOM 253 C PRO A 76 -6.180 -9.673 -0.410 1.00 0.00 C ATOM 254 O PRO A 76 -5.369 -9.985 -1.282 1.00 0.00 O ATOM 255 CB PRO A 76 -8.213 -8.465 -1.249 1.00 0.00 C ATOM 256 CG PRO A 76 -7.878 -8.008 -2.627 1.00 0.00 C ATOM 257 CD PRO A 76 -6.830 -6.943 -2.465 1.00 0.00 C ATOM 0 HA PRO A 76 -7.051 -8.044 0.578 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.571 -9.494 -1.250 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.002 -7.854 -0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.505 -8.834 -3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.760 -7.615 -3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.138 -6.928 -3.307 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.273 -5.949 -2.399 1.00 0.00 H new ATOM 265 N HIS A 77 -6.477 -10.462 0.617 1.00 0.00 N ATOM 266 CA HIS A 77 -5.852 -11.768 0.783 1.00 0.00 C ATOM 267 C HIS A 77 -6.784 -12.881 0.315 1.00 0.00 C ATOM 268 O HIS A 77 -6.333 -13.916 -0.176 1.00 0.00 O ATOM 269 CB HIS A 77 -5.469 -11.991 2.247 1.00 0.00 C ATOM 270 CG HIS A 77 -6.616 -11.834 3.196 1.00 0.00 C ATOM 271 ND1 HIS A 77 -6.691 -10.816 4.124 1.00 0.00 N ATOM 272 CD2 HIS A 77 -7.740 -12.573 3.360 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.810 -10.935 4.816 1.00 0.00 C ATOM 274 NE2 HIS A 77 -8.464 -11.993 4.371 1.00 0.00 N ATOM 0 H HIS A 77 -7.147 -10.219 1.347 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.951 -11.792 0.171 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.052 -12.992 2.357 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.683 -11.287 2.520 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -8.015 -13.454 2.799 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -8.135 -10.279 5.610 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -9.362 -12.325 4.722 1.00 0.00 H new ATOM 283 N GLY A 78 -8.086 -12.660 0.469 1.00 0.00 N ATOM 284 CA GLY A 78 -9.061 -13.653 0.057 1.00 0.00 C ATOM 285 C GLY A 78 -10.091 -13.090 -0.903 1.00 0.00 C ATOM 286 O GLY A 78 -10.383 -13.694 -1.935 1.00 0.00 O ATOM 0 H GLY A 78 -8.483 -11.811 0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.546 -14.489 -0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.567 -14.048 0.938 1.00 0.00 H new ATOM 290 N GLY A 79 -10.642 -11.929 -0.562 1.00 0.00 N ATOM 291 CA GLY A 79 -11.639 -11.305 -1.412 1.00 0.00 C ATOM 292 C GLY A 79 -11.996 -9.905 -0.954 1.00 0.00 C ATOM 293 O GLY A 79 -12.944 -9.716 -0.191 1.00 0.00 O ATOM 0 H GLY A 79 -10.416 -11.410 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.266 -11.265 -2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.538 -11.921 -1.424 1.00 0.00 H new ATOM 297 N GLY A 80 -11.236 -8.920 -1.421 1.00 0.00 N ATOM 298 CA GLY A 80 -11.492 -7.542 -1.045 1.00 0.00 C ATOM 299 C GLY A 80 -11.098 -7.248 0.389 1.00 0.00 C ATOM 300 O GLY A 80 -10.441 -8.061 1.039 1.00 0.00 O ATOM 0 H GLY A 80 -10.447 -9.052 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.942 -6.879 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.551 -7.323 -1.179 1.00 0.00 H new ATOM 304 N TRP A 81 -11.494 -6.079 0.879 1.00 0.00 N ATOM 305 CA TRP A 81 -11.174 -5.671 2.243 1.00 0.00 C ATOM 306 C TRP A 81 -12.280 -4.795 2.819 1.00 0.00 C ATOM 307 O TRP A 81 -13.086 -5.247 3.633 1.00 0.00 O ATOM 308 CB TRP A 81 -9.836 -4.919 2.278 1.00 0.00 C ATOM 309 CG TRP A 81 -9.494 -4.237 0.986 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.214 -4.838 -0.207 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.397 -2.826 0.758 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.953 -3.890 -1.164 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.057 -2.646 -0.597 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.565 -1.698 1.565 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.883 -1.385 -1.161 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.392 -0.446 1.005 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.055 -0.298 -0.346 1.00 0.00 C ATOM 0 H TRP A 81 -12.038 -5.396 0.352 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.090 -6.570 2.854 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.868 -4.175 3.074 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.041 -5.621 2.530 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.200 -5.905 -0.374 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.720 -4.080 -2.139 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.825 -1.802 2.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.622 -1.268 -2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.519 0.433 1.620 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -8.928 0.694 -0.754 1.00 0.00 H new ATOM 328 N GLY A 82 -12.313 -3.542 2.387 1.00 0.00 N ATOM 329 CA GLY A 82 -13.323 -2.616 2.862 1.00 0.00 C ATOM 330 C GLY A 82 -14.375 -2.318 1.812 1.00 0.00 C ATOM 331 O GLY A 82 -15.484 -1.897 2.139 1.00 0.00 O ATOM 0 H GLY A 82 -11.656 -3.148 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.805 -3.031 3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.844 -1.685 3.167 1.00 0.00 H new ATOM 335 N GLN A 83 -14.029 -2.537 0.547 1.00 0.00 N ATOM 336 CA GLN A 83 -14.953 -2.289 -0.553 1.00 0.00 C ATOM 337 C GLN A 83 -16.209 -3.146 -0.412 1.00 0.00 C ATOM 338 O GLN A 83 -16.177 -4.211 0.206 1.00 0.00 O ATOM 339 CB GLN A 83 -14.272 -2.575 -1.893 1.00 0.00 C ATOM 340 CG GLN A 83 -13.935 -4.042 -2.106 1.00 0.00 C ATOM 341 CD GLN A 83 -12.963 -4.257 -3.249 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.787 -4.552 -3.032 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.449 -4.109 -4.476 1.00 0.00 N ATOM 0 H GLN A 83 -13.115 -2.886 0.259 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.246 -1.240 -0.520 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.923 -2.240 -2.700 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.356 -1.988 -1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.508 -4.450 -1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.852 -4.596 -2.305 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.430 -3.864 -4.610 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.841 -4.240 -5.285 1.00 0.00 H new ATOM 352 N PRO A 84 -17.336 -2.693 -0.988 1.00 0.00 N ATOM 353 CA PRO A 84 -18.605 -3.426 -0.923 1.00 0.00 C ATOM 354 C PRO A 84 -18.564 -4.723 -1.723 1.00 0.00 C ATOM 355 O PRO A 84 -17.983 -4.778 -2.808 1.00 0.00 O ATOM 356 CB PRO A 84 -19.613 -2.451 -1.536 1.00 0.00 C ATOM 357 CG PRO A 84 -18.801 -1.565 -2.415 1.00 0.00 C ATOM 358 CD PRO A 84 -17.462 -1.435 -1.744 1.00 0.00 C ATOM 0 HA PRO A 84 -18.850 -3.726 0.096 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.378 -2.979 -2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.128 -1.878 -0.765 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.698 -1.992 -3.413 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.275 -0.591 -2.533 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.658 -1.321 -2.471 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.424 -0.566 -1.087 1.00 0.00 H new ATOM 366 N HIS A 85 -19.184 -5.767 -1.181 1.00 0.00 N ATOM 367 CA HIS A 85 -19.219 -7.063 -1.844 1.00 0.00 C ATOM 368 C HIS A 85 -20.501 -7.226 -2.655 1.00 0.00 C ATOM 369 O HIS A 85 -20.515 -7.902 -3.684 1.00 0.00 O ATOM 370 CB HIS A 85 -19.107 -8.190 -0.815 1.00 0.00 C ATOM 371 CG HIS A 85 -17.764 -8.267 -0.156 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.047 -9.439 -0.044 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.006 -7.307 0.426 1.00 0.00 C ATOM 374 CE1 HIS A 85 -15.907 -9.197 0.580 1.00 0.00 C ATOM 375 NE2 HIS A 85 -15.859 -7.911 0.875 1.00 0.00 N ATOM 0 H HIS A 85 -19.669 -5.739 -0.284 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.370 -7.116 -2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.871 -8.050 -0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.317 -9.141 -1.305 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -17.258 -6.261 0.519 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -15.145 -9.927 0.809 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -15.093 -7.442 1.359 1.00 0.00 H new ATOM 384 N GLY A 86 -21.576 -6.602 -2.185 1.00 0.00 N ATOM 385 CA GLY A 86 -22.849 -6.690 -2.877 1.00 0.00 C ATOM 386 C GLY A 86 -23.425 -5.326 -3.205 1.00 0.00 C ATOM 387 O GLY A 86 -23.964 -5.119 -4.292 1.00 0.00 O ATOM 0 H GLY A 86 -21.588 -6.036 -1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.720 -7.258 -3.798 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.558 -7.242 -2.259 1.00 0.00 H new ATOM 391 N GLY A 87 -23.311 -4.395 -2.264 1.00 0.00 N ATOM 392 CA GLY A 87 -23.830 -3.057 -2.477 1.00 0.00 C ATOM 393 C GLY A 87 -23.534 -2.128 -1.316 1.00 0.00 C ATOM 394 O GLY A 87 -24.262 -2.113 -0.324 1.00 0.00 O ATOM 0 H GLY A 87 -22.868 -4.543 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.397 -2.644 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.908 -3.109 -2.631 1.00 0.00 H new ATOM 398 N GLY A 88 -22.463 -1.352 -1.441 1.00 0.00 N ATOM 399 CA GLY A 88 -22.091 -0.427 -0.387 1.00 0.00 C ATOM 400 C GLY A 88 -21.817 -1.126 0.930 1.00 0.00 C ATOM 401 O GLY A 88 -21.740 -2.353 0.986 1.00 0.00 O ATOM 0 H GLY A 88 -21.846 -1.347 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.203 0.128 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -22.890 0.301 -0.249 1.00 0.00 H new ATOM 405 N TRP A 89 -21.665 -0.340 1.991 1.00 0.00 N ATOM 406 CA TRP A 89 -21.390 -0.885 3.316 1.00 0.00 C ATOM 407 C TRP A 89 -22.016 -0.016 4.400 1.00 0.00 C ATOM 408 O TRP A 89 -23.064 -0.351 4.952 1.00 0.00 O ATOM 409 CB TRP A 89 -19.876 -1.005 3.545 1.00 0.00 C ATOM 410 CG TRP A 89 -19.067 -0.035 2.736 1.00 0.00 C ATOM 411 CD1 TRP A 89 -18.939 -0.007 1.377 1.00 0.00 C ATOM 412 CD2 TRP A 89 -18.271 1.048 3.235 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.122 1.027 0.999 1.00 0.00 N ATOM 414 CE2 TRP A 89 -17.696 1.689 2.121 1.00 0.00 C ATOM 415 CE3 TRP A 89 -17.993 1.539 4.514 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -16.858 2.794 2.249 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -17.160 2.635 4.639 1.00 0.00 C ATOM 418 CH2 TRP A 89 -16.602 3.253 3.512 1.00 0.00 C ATOM 0 H TRP A 89 -21.728 0.678 1.959 1.00 0.00 H new ATOM 0 HA TRP A 89 -21.834 -1.879 3.371 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -19.664 -0.849 4.603 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.560 -2.020 3.303 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.413 -0.700 0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -17.872 1.265 0.039 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -18.421 1.071 5.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -16.426 3.271 1.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -16.935 3.022 5.622 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -15.957 4.109 3.643 1.00 0.00 H new ATOM 429 N GLY A 90 -21.367 1.103 4.694 1.00 0.00 N ATOM 430 CA GLY A 90 -21.871 2.011 5.706 1.00 0.00 C ATOM 431 C GLY A 90 -21.852 3.457 5.250 1.00 0.00 C ATOM 432 O GLY A 90 -21.916 4.373 6.070 1.00 0.00 O ATOM 0 H GLY A 90 -20.498 1.399 4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -22.891 1.729 5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -21.271 1.911 6.611 1.00 0.00 H new ATOM 436 N GLN A 91 -21.764 3.663 3.938 1.00 0.00 N ATOM 437 CA GLN A 91 -21.737 5.009 3.378 1.00 0.00 C ATOM 438 C GLN A 91 -23.146 5.584 3.272 1.00 0.00 C ATOM 439 O GLN A 91 -24.102 4.787 3.168 1.00 0.00 O ATOM 440 CB GLN A 91 -21.074 4.996 1.998 1.00 0.00 C ATOM 441 CG GLN A 91 -21.627 3.929 1.067 1.00 0.00 C ATOM 442 CD GLN A 91 -21.216 4.144 -0.375 1.00 0.00 C ATOM 443 OE1 GLN A 91 -20.095 4.569 -0.656 1.00 0.00 O ATOM 444 NE2 GLN A 91 -22.122 3.850 -1.300 1.00 0.00 N ATOM 0 H GLN A 91 -21.710 2.916 3.245 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.156 5.642 4.048 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -21.202 5.974 1.533 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -20.002 4.839 2.121 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -21.281 2.949 1.397 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -22.715 3.922 1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -23.039 3.500 -1.023 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -21.901 3.974 -2.288 1.00 0.00 H new