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= -0.0982 X(o=-0.098,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.368 X(o=-0.37,f=-0.00081) USER MOD Single : A 83 GLN : amide:sc= -0.0156 K(o=-0.016,f=-0.77) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= -0.0456 K(o=-0.046,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.378 -8.988 -0.264 1.00 0.00 N ATOM 197 CA GLY A 72 1.512 -7.863 -0.564 1.00 0.00 C ATOM 198 C GLY A 72 1.734 -6.692 0.373 1.00 0.00 C ATOM 199 O GLY A 72 2.751 -6.624 1.065 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.684 -7.540 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.472 -8.183 -0.501 1.00 0.00 H new ATOM 203 N TRP A 73 0.783 -5.765 0.389 1.00 0.00 N ATOM 204 CA TRP A 73 0.876 -4.583 1.239 1.00 0.00 C ATOM 205 C TRP A 73 -0.504 -4.156 1.723 1.00 0.00 C ATOM 206 O TRP A 73 -0.887 -4.430 2.861 1.00 0.00 O ATOM 207 CB TRP A 73 1.550 -3.429 0.483 1.00 0.00 C ATOM 208 CG TRP A 73 1.394 -3.515 -1.007 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.909 -4.475 -1.829 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.679 -2.606 -1.852 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.553 -4.226 -3.130 1.00 0.00 N ATOM 212 CE2 TRP A 73 0.799 -3.081 -3.171 1.00 0.00 C ATOM 213 CE3 TRP A 73 -0.053 -1.438 -1.621 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.214 -2.429 -4.255 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.633 -0.791 -2.697 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.496 -1.288 -3.999 1.00 0.00 C ATOM 0 H TRP A 73 -0.063 -5.809 -0.178 1.00 0.00 H new ATOM 0 HA TRP A 73 1.484 -4.837 2.107 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.131 -2.485 0.830 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.612 -3.416 0.729 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.510 -5.310 -1.502 1.00 0.00 H new ATOM 0 HE1 TRP A 73 1.807 -4.798 -3.935 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.164 -1.048 -0.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.317 -2.810 -5.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -1.201 0.112 -2.530 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.961 -0.759 -4.818 1.00 0.00 H new ATOM 227 N GLY A 74 -1.247 -3.487 0.851 1.00 0.00 N ATOM 228 CA GLY A 74 -2.580 -3.035 1.199 1.00 0.00 C ATOM 229 C GLY A 74 -3.656 -3.680 0.345 1.00 0.00 C ATOM 230 O GLY A 74 -4.801 -3.227 0.335 1.00 0.00 O ATOM 0 H GLY A 74 -0.949 -3.249 -0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.773 -3.257 2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.633 -1.952 1.087 1.00 0.00 H new ATOM 234 N GLN A 75 -3.290 -4.738 -0.374 1.00 0.00 N ATOM 235 CA GLN A 75 -4.235 -5.442 -1.232 1.00 0.00 C ATOM 236 C GLN A 75 -4.917 -6.579 -0.475 1.00 0.00 C ATOM 237 O GLN A 75 -4.365 -7.114 0.487 1.00 0.00 O ATOM 238 CB GLN A 75 -3.519 -5.993 -2.467 1.00 0.00 C ATOM 239 CG GLN A 75 -2.502 -7.077 -2.149 1.00 0.00 C ATOM 240 CD GLN A 75 -1.646 -7.443 -3.346 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.593 -8.604 -3.753 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.971 -6.454 -3.916 1.00 0.00 N ATOM 0 H GLN A 75 -2.346 -5.125 -0.379 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.999 -4.732 -1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.261 -6.394 -3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.016 -5.174 -2.980 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.859 -6.739 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.023 -7.966 -1.794 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.044 -5.507 -3.545 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.378 -6.641 -4.725 1.00 0.00 H new ATOM 251 N PRO A 76 -6.133 -6.963 -0.900 1.00 0.00 N ATOM 252 CA PRO A 76 -6.888 -8.043 -0.256 1.00 0.00 C ATOM 253 C PRO A 76 -6.202 -9.397 -0.406 1.00 0.00 C ATOM 254 O PRO A 76 -5.493 -9.640 -1.381 1.00 0.00 O ATOM 255 CB PRO A 76 -8.229 -8.040 -0.996 1.00 0.00 C ATOM 256 CG PRO A 76 -7.944 -7.389 -2.305 1.00 0.00 C ATOM 257 CD PRO A 76 -6.864 -6.380 -2.038 1.00 0.00 C ATOM 0 HA PRO A 76 -6.982 -7.886 0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.607 -9.053 -1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.987 -7.490 -0.438 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.619 -8.122 -3.043 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.837 -6.908 -2.705 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.217 -6.243 -2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.278 -5.402 -1.792 1.00 0.00 H new ATOM 265 N HIS A 77 -6.423 -10.275 0.566 1.00 0.00 N ATOM 266 CA HIS A 77 -5.828 -11.607 0.543 1.00 0.00 C ATOM 267 C HIS A 77 -6.844 -12.646 0.080 1.00 0.00 C ATOM 268 O HIS A 77 -6.483 -13.649 -0.535 1.00 0.00 O ATOM 269 CB HIS A 77 -5.298 -11.976 1.929 1.00 0.00 C ATOM 270 CG HIS A 77 -4.401 -13.174 1.926 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.876 -13.725 3.077 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.934 -13.930 0.904 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.126 -14.765 2.762 1.00 0.00 C ATOM 274 NE2 HIS A 77 -3.145 -14.912 1.451 1.00 0.00 N ATOM 0 H HIS A 77 -7.009 -10.089 1.380 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.998 -11.596 -0.163 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.754 -11.125 2.339 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.141 -12.165 2.593 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.143 -13.787 -0.146 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -2.588 -15.390 3.460 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.654 -15.637 0.929 1.00 0.00 H new ATOM 283 N GLY A 78 -8.116 -12.398 0.378 1.00 0.00 N ATOM 284 CA GLY A 78 -9.164 -13.320 -0.016 1.00 0.00 C ATOM 285 C GLY A 78 -10.039 -12.766 -1.123 1.00 0.00 C ATOM 286 O GLY A 78 -10.607 -13.521 -1.912 1.00 0.00 O ATOM 0 H GLY A 78 -8.439 -11.574 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.714 -14.256 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.783 -13.553 0.850 1.00 0.00 H new ATOM 290 N GLY A 79 -10.146 -11.442 -1.184 1.00 0.00 N ATOM 291 CA GLY A 79 -10.958 -10.810 -2.206 1.00 0.00 C ATOM 292 C GLY A 79 -11.185 -9.334 -1.940 1.00 0.00 C ATOM 293 O GLY A 79 -11.314 -8.541 -2.873 1.00 0.00 O ATOM 0 H GLY A 79 -9.684 -10.796 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.474 -10.931 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -11.921 -11.317 -2.265 1.00 0.00 H new ATOM 297 N GLY A 80 -11.232 -8.965 -0.665 1.00 0.00 N ATOM 298 CA GLY A 80 -11.445 -7.576 -0.302 1.00 0.00 C ATOM 299 C GLY A 80 -11.048 -7.282 1.132 1.00 0.00 C ATOM 300 O GLY A 80 -10.306 -8.047 1.749 1.00 0.00 O ATOM 0 H GLY A 80 -11.126 -9.603 0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.871 -6.937 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.496 -7.324 -0.443 1.00 0.00 H new ATOM 304 N TRP A 81 -11.537 -6.164 1.658 1.00 0.00 N ATOM 305 CA TRP A 81 -11.227 -5.760 3.025 1.00 0.00 C ATOM 306 C TRP A 81 -12.412 -5.040 3.657 1.00 0.00 C ATOM 307 O TRP A 81 -13.160 -5.622 4.443 1.00 0.00 O ATOM 308 CB TRP A 81 -9.987 -4.854 3.048 1.00 0.00 C ATOM 309 CG TRP A 81 -9.759 -4.113 1.763 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.452 -4.657 0.549 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.819 -2.696 1.564 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.323 -3.668 -0.393 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.542 -2.455 0.205 1.00 0.00 C ATOM 314 CE3 TRP A 81 -10.083 -1.608 2.402 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.521 -1.171 -0.333 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -10.061 -0.335 1.866 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.782 -0.125 0.509 1.00 0.00 C ATOM 0 H TRP A 81 -12.150 -5.521 1.158 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.018 -6.659 3.605 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -10.089 -4.134 3.860 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.109 -5.460 3.269 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.329 -5.713 0.358 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.100 -3.812 -1.378 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -10.300 -1.760 3.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.306 -1.007 -1.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -10.262 0.513 2.504 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.773 0.883 0.120 1.00 0.00 H new ATOM 328 N GLY A 82 -12.579 -3.772 3.304 1.00 0.00 N ATOM 329 CA GLY A 82 -13.676 -2.988 3.839 1.00 0.00 C ATOM 330 C GLY A 82 -14.644 -2.531 2.763 1.00 0.00 C ATOM 331 O GLY A 82 -15.485 -1.665 3.005 1.00 0.00 O ATOM 0 H GLY A 82 -11.973 -3.271 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -14.214 -3.580 4.579 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -13.276 -2.116 4.357 1.00 0.00 H new ATOM 335 N GLN A 83 -14.528 -3.113 1.571 1.00 0.00 N ATOM 336 CA GLN A 83 -15.401 -2.758 0.460 1.00 0.00 C ATOM 337 C GLN A 83 -16.695 -3.568 0.503 1.00 0.00 C ATOM 338 O GLN A 83 -16.727 -4.670 1.050 1.00 0.00 O ATOM 339 CB GLN A 83 -14.684 -2.987 -0.873 1.00 0.00 C ATOM 340 CG GLN A 83 -14.383 -4.451 -1.157 1.00 0.00 C ATOM 341 CD GLN A 83 -13.461 -4.635 -2.346 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.538 -3.849 -2.559 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.708 -5.679 -3.130 1.00 0.00 N ATOM 0 H GLN A 83 -13.838 -3.832 1.352 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.653 -1.701 0.552 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.298 -2.587 -1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.750 -2.425 -0.875 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.928 -4.902 -0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.317 -4.982 -1.341 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.484 -6.305 -2.916 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -13.121 -5.854 -3.946 1.00 0.00 H new ATOM 352 N PRO A 84 -17.781 -3.031 -0.078 1.00 0.00 N ATOM 353 CA PRO A 84 -19.080 -3.712 -0.104 1.00 0.00 C ATOM 354 C PRO A 84 -19.050 -4.984 -0.943 1.00 0.00 C ATOM 355 O PRO A 84 -18.201 -5.141 -1.821 1.00 0.00 O ATOM 356 CB PRO A 84 -20.018 -2.680 -0.735 1.00 0.00 C ATOM 357 CG PRO A 84 -19.125 -1.775 -1.513 1.00 0.00 C ATOM 358 CD PRO A 84 -17.830 -1.723 -0.755 1.00 0.00 C ATOM 0 HA PRO A 84 -19.388 -4.032 0.891 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.755 -3.158 -1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.571 -2.130 0.027 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.971 -2.153 -2.524 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.563 -0.781 -1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.979 -1.583 -1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.815 -0.900 -0.041 1.00 0.00 H new ATOM 366 N HIS A 85 -19.982 -5.891 -0.668 1.00 0.00 N ATOM 367 CA HIS A 85 -20.064 -7.149 -1.400 1.00 0.00 C ATOM 368 C HIS A 85 -21.131 -7.076 -2.487 1.00 0.00 C ATOM 369 O HIS A 85 -21.013 -7.720 -3.530 1.00 0.00 O ATOM 370 CB HIS A 85 -20.372 -8.301 -0.442 1.00 0.00 C ATOM 371 CG HIS A 85 -19.667 -9.575 -0.791 1.00 0.00 C ATOM 372 ND1 HIS A 85 -19.968 -10.318 -1.913 1.00 0.00 N ATOM 373 CD2 HIS A 85 -18.669 -10.238 -0.159 1.00 0.00 C ATOM 374 CE1 HIS A 85 -19.185 -11.383 -1.956 1.00 0.00 C ATOM 375 NE2 HIS A 85 -18.389 -11.357 -0.904 1.00 0.00 N ATOM 0 H HIS A 85 -20.691 -5.778 0.057 1.00 0.00 H new ATOM 0 HA HIS A 85 -19.099 -7.329 -1.875 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.093 -8.006 0.569 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -21.447 -8.480 -0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -18.184 -9.942 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -19.195 -12.144 -2.722 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -17.680 -12.055 -0.680 1.00 0.00 H new ATOM 384 N GLY A 86 -22.170 -6.287 -2.237 1.00 0.00 N ATOM 385 CA GLY A 86 -23.243 -6.144 -3.203 1.00 0.00 C ATOM 386 C GLY A 86 -23.308 -4.750 -3.795 1.00 0.00 C ATOM 387 O GLY A 86 -23.762 -4.569 -4.925 1.00 0.00 O ATOM 0 H GLY A 86 -22.288 -5.744 -1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -23.105 -6.870 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -24.194 -6.376 -2.723 1.00 0.00 H new ATOM 391 N GLY A 87 -22.852 -3.762 -3.030 1.00 0.00 N ATOM 392 CA GLY A 87 -22.869 -2.390 -3.503 1.00 0.00 C ATOM 393 C GLY A 87 -22.541 -1.394 -2.409 1.00 0.00 C ATOM 394 O GLY A 87 -21.949 -0.348 -2.670 1.00 0.00 O ATOM 0 H GLY A 87 -22.471 -3.887 -2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.151 -2.281 -4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.853 -2.163 -3.913 1.00 0.00 H new ATOM 398 N GLY A 88 -22.930 -1.719 -1.180 1.00 0.00 N ATOM 399 CA GLY A 88 -22.665 -0.833 -0.061 1.00 0.00 C ATOM 400 C GLY A 88 -22.708 -1.553 1.272 1.00 0.00 C ATOM 401 O GLY A 88 -22.601 -2.778 1.330 1.00 0.00 O ATOM 0 H GLY A 88 -23.423 -2.579 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.685 -0.373 -0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.398 -0.027 -0.059 1.00 0.00 H new ATOM 405 N TRP A 89 -22.858 -0.788 2.347 1.00 0.00 N ATOM 406 CA TRP A 89 -22.908 -1.353 3.692 1.00 0.00 C ATOM 407 C TRP A 89 -23.828 -0.534 4.590 1.00 0.00 C ATOM 408 O TRP A 89 -24.968 -0.922 4.847 1.00 0.00 O ATOM 409 CB TRP A 89 -21.500 -1.416 4.302 1.00 0.00 C ATOM 410 CG TRP A 89 -20.552 -0.400 3.733 1.00 0.00 C ATOM 411 CD1 TRP A 89 -20.085 -0.346 2.451 1.00 0.00 C ATOM 412 CD2 TRP A 89 -19.958 0.705 4.424 1.00 0.00 C ATOM 413 NE1 TRP A 89 -19.242 0.726 2.300 1.00 0.00 N ATOM 414 CE2 TRP A 89 -19.146 1.387 3.498 1.00 0.00 C ATOM 415 CE3 TRP A 89 -20.036 1.184 5.734 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -18.416 2.522 3.843 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -19.311 2.311 6.074 1.00 0.00 C ATOM 418 CH2 TRP A 89 -18.511 2.969 5.132 1.00 0.00 C ATOM 0 H TRP A 89 -22.947 0.228 2.314 1.00 0.00 H new ATOM 0 HA TRP A 89 -23.306 -2.365 3.618 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -21.573 -1.269 5.380 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -21.089 -2.413 4.144 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.342 -1.046 1.669 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.765 0.989 1.438 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -20.651 0.683 6.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -17.797 3.031 3.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -19.363 2.690 7.084 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -17.958 3.847 5.429 1.00 0.00 H new ATOM 429 N GLY A 90 -23.326 0.600 5.058 1.00 0.00 N ATOM 430 CA GLY A 90 -24.111 1.463 5.920 1.00 0.00 C ATOM 431 C GLY A 90 -24.017 2.924 5.521 1.00 0.00 C ATOM 432 O GLY A 90 -24.338 3.810 6.311 1.00 0.00 O ATOM 0 H GLY A 90 -22.386 0.940 4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -25.154 1.148 5.891 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -23.772 1.348 6.950 1.00 0.00 H new ATOM 436 N GLN A 91 -23.573 3.175 4.292 1.00 0.00 N ATOM 437 CA GLN A 91 -23.439 4.540 3.794 1.00 0.00 C ATOM 438 C GLN A 91 -24.785 5.258 3.802 1.00 0.00 C ATOM 439 O GLN A 91 -24.850 6.397 3.295 1.00 0.00 O ATOM 440 CB GLN A 91 -22.860 4.532 2.377 1.00 0.00 C ATOM 441 CG GLN A 91 -23.504 3.504 1.462 1.00 0.00 C ATOM 442 CD GLN A 91 -23.212 3.764 -0.003 1.00 0.00 C ATOM 443 OE1 GLN A 91 -22.645 4.796 -0.362 1.00 0.00 O ATOM 444 NE2 GLN A 91 -23.599 2.825 -0.859 1.00 0.00 N ATOM 0 H GLN A 91 -23.301 2.453 3.625 1.00 0.00 H new ATOM 0 HA GLN A 91 -22.759 5.077 4.455 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -22.981 5.523 1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.789 4.337 2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -23.146 2.510 1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -24.582 3.507 1.620 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -24.066 1.985 -0.518 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -23.429 2.944 -1.858 1.00 0.00 H new