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= -0.379 X(o=-0.38,f=-0.66) USER MOD Single : A 77 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.011) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= -0.025 K(o=-0.025,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.024 -9.084 -0.002 1.00 0.00 N ATOM 197 CA GLY A 72 1.156 -7.940 -0.207 1.00 0.00 C ATOM 198 C GLY A 72 1.297 -6.900 0.886 1.00 0.00 C ATOM 199 O GLY A 72 2.197 -6.986 1.722 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.384 -7.483 -1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.120 -8.277 -0.251 1.00 0.00 H new ATOM 203 N TRP A 73 0.412 -5.911 0.874 1.00 0.00 N ATOM 204 CA TRP A 73 0.442 -4.840 1.865 1.00 0.00 C ATOM 205 C TRP A 73 -0.969 -4.357 2.181 1.00 0.00 C ATOM 206 O TRP A 73 -1.550 -4.724 3.201 1.00 0.00 O ATOM 207 CB TRP A 73 1.302 -3.671 1.368 1.00 0.00 C ATOM 208 CG TRP A 73 1.383 -3.575 -0.128 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.957 -4.477 -0.976 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.873 -2.520 -0.951 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.830 -4.053 -2.275 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.170 -2.851 -2.287 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.191 -1.327 -0.689 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.811 -2.034 -3.355 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.165 -0.517 -1.751 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.145 -0.874 -3.070 1.00 0.00 C ATOM 0 H TRP A 73 -0.338 -5.827 0.187 1.00 0.00 H new ATOM 0 HA TRP A 73 0.885 -5.236 2.779 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.895 -2.739 1.762 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.309 -3.775 1.772 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.441 -5.392 -0.669 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.171 -4.551 -3.097 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.053 -1.044 0.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.050 -2.306 -4.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.691 0.407 -1.561 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.148 -0.220 -3.878 1.00 0.00 H new ATOM 227 N GLY A 74 -1.514 -3.533 1.294 1.00 0.00 N ATOM 228 CA GLY A 74 -2.854 -3.012 1.488 1.00 0.00 C ATOM 229 C GLY A 74 -3.829 -3.508 0.436 1.00 0.00 C ATOM 230 O GLY A 74 -4.933 -2.980 0.306 1.00 0.00 O ATOM 0 H GLY A 74 -1.051 -3.216 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.213 -3.300 2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.823 -1.923 1.465 1.00 0.00 H new ATOM 234 N GLN A 75 -3.420 -4.525 -0.320 1.00 0.00 N ATOM 235 CA GLN A 75 -4.268 -5.089 -1.364 1.00 0.00 C ATOM 236 C GLN A 75 -4.996 -6.333 -0.861 1.00 0.00 C ATOM 237 O GLN A 75 -4.527 -7.009 0.055 1.00 0.00 O ATOM 238 CB GLN A 75 -3.429 -5.437 -2.596 1.00 0.00 C ATOM 239 CG GLN A 75 -2.432 -6.560 -2.358 1.00 0.00 C ATOM 240 CD GLN A 75 -1.436 -6.706 -3.491 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.635 -6.171 -4.581 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.355 -7.434 -3.238 1.00 0.00 N ATOM 0 H GLN A 75 -2.508 -4.973 -0.228 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.012 -4.341 -1.638 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.096 -5.721 -3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.890 -4.547 -2.921 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.894 -6.372 -1.429 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.971 -7.499 -2.230 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.230 -7.860 -2.320 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.351 -7.568 -3.962 1.00 0.00 H new ATOM 251 N PRO A 76 -6.156 -6.655 -1.458 1.00 0.00 N ATOM 252 CA PRO A 76 -6.947 -7.825 -1.065 1.00 0.00 C ATOM 253 C PRO A 76 -6.242 -9.136 -1.394 1.00 0.00 C ATOM 254 O PRO A 76 -5.513 -9.230 -2.381 1.00 0.00 O ATOM 255 CB PRO A 76 -8.229 -7.689 -1.892 1.00 0.00 C ATOM 256 CG PRO A 76 -7.843 -6.851 -3.060 1.00 0.00 C ATOM 257 CD PRO A 76 -6.787 -5.905 -2.560 1.00 0.00 C ATOM 0 HA PRO A 76 -7.120 -7.853 0.011 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.599 -8.664 -2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.024 -7.219 -1.314 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.461 -7.468 -3.873 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.702 -6.306 -3.450 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.068 -5.655 -3.340 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.219 -4.967 -2.213 1.00 0.00 H new ATOM 265 N HIS A 77 -6.466 -10.146 -0.561 1.00 0.00 N ATOM 266 CA HIS A 77 -5.854 -11.454 -0.764 1.00 0.00 C ATOM 267 C HIS A 77 -6.817 -12.400 -1.472 1.00 0.00 C ATOM 268 O HIS A 77 -6.398 -13.287 -2.216 1.00 0.00 O ATOM 269 CB HIS A 77 -5.424 -12.053 0.577 1.00 0.00 C ATOM 270 CG HIS A 77 -4.391 -13.128 0.449 1.00 0.00 C ATOM 271 ND1 HIS A 77 -4.217 -14.122 1.389 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.473 -13.364 -0.518 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.237 -14.922 1.006 1.00 0.00 C ATOM 274 NE2 HIS A 77 -2.769 -14.484 -0.148 1.00 0.00 N ATOM 0 H HIS A 77 -7.067 -10.084 0.261 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.974 -11.323 -1.393 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.032 -11.258 1.212 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.300 -12.461 1.081 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.322 -12.780 -1.414 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -2.880 -15.787 1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.008 -14.908 -0.679 1.00 0.00 H new ATOM 283 N GLY A 78 -8.110 -12.206 -1.236 1.00 0.00 N ATOM 284 CA GLY A 78 -9.115 -13.047 -1.858 1.00 0.00 C ATOM 285 C GLY A 78 -9.975 -12.289 -2.850 1.00 0.00 C ATOM 286 O GLY A 78 -10.493 -12.869 -3.804 1.00 0.00 O ATOM 0 H GLY A 78 -8.480 -11.479 -0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.625 -13.877 -2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.752 -13.478 -1.086 1.00 0.00 H new ATOM 290 N GLY A 79 -10.127 -10.988 -2.625 1.00 0.00 N ATOM 291 CA GLY A 79 -10.930 -10.170 -3.514 1.00 0.00 C ATOM 292 C GLY A 79 -10.990 -8.720 -3.076 1.00 0.00 C ATOM 293 O GLY A 79 -10.674 -7.817 -3.852 1.00 0.00 O ATOM 0 H GLY A 79 -9.708 -10.486 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.519 -10.225 -4.522 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -11.941 -10.574 -3.560 1.00 0.00 H new ATOM 297 N GLY A 80 -11.397 -8.495 -1.831 1.00 0.00 N ATOM 298 CA GLY A 80 -11.491 -7.142 -1.315 1.00 0.00 C ATOM 299 C GLY A 80 -11.150 -7.058 0.159 1.00 0.00 C ATOM 300 O GLY A 80 -10.472 -7.932 0.699 1.00 0.00 O ATOM 0 H GLY A 80 -11.663 -9.225 -1.170 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.818 -6.495 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.502 -6.766 -1.473 1.00 0.00 H new ATOM 304 N TRP A 81 -11.617 -5.997 0.809 1.00 0.00 N ATOM 305 CA TRP A 81 -11.353 -5.790 2.229 1.00 0.00 C ATOM 306 C TRP A 81 -12.523 -5.077 2.896 1.00 0.00 C ATOM 307 O TRP A 81 -13.329 -5.696 3.592 1.00 0.00 O ATOM 308 CB TRP A 81 -10.064 -4.980 2.425 1.00 0.00 C ATOM 309 CG TRP A 81 -9.727 -4.095 1.260 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.384 -4.497 0.001 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.703 -2.664 1.244 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.153 -3.406 -0.797 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.340 -2.267 -0.057 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.955 -1.678 2.204 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.222 -0.928 -0.421 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.837 -0.350 1.840 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.474 0.015 0.537 1.00 0.00 C ATOM 0 H TRP A 81 -12.181 -5.266 0.375 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.228 -6.767 2.696 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -10.163 -4.366 3.320 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.236 -5.667 2.600 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.306 -5.525 -0.320 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.886 -3.437 -1.781 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -10.236 -1.950 3.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.941 -0.644 -1.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -10.028 0.420 2.573 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.392 1.062 0.284 1.00 0.00 H new ATOM 328 N GLY A 82 -12.609 -3.772 2.677 1.00 0.00 N ATOM 329 CA GLY A 82 -13.683 -2.988 3.258 1.00 0.00 C ATOM 330 C GLY A 82 -14.718 -2.572 2.231 1.00 0.00 C ATOM 331 O GLY A 82 -15.854 -2.251 2.581 1.00 0.00 O ATOM 0 H GLY A 82 -11.952 -3.240 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -14.168 -3.567 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -13.265 -2.098 3.729 1.00 0.00 H new ATOM 335 N GLN A 83 -14.326 -2.577 0.959 1.00 0.00 N ATOM 336 CA GLN A 83 -15.232 -2.196 -0.119 1.00 0.00 C ATOM 337 C GLN A 83 -16.451 -3.115 -0.155 1.00 0.00 C ATOM 338 O GLN A 83 -16.388 -4.261 0.289 1.00 0.00 O ATOM 339 CB GLN A 83 -14.502 -2.240 -1.464 1.00 0.00 C ATOM 340 CG GLN A 83 -14.098 -3.641 -1.893 1.00 0.00 C ATOM 341 CD GLN A 83 -13.086 -3.636 -3.022 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.897 -3.406 -2.806 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.556 -3.889 -4.238 1.00 0.00 N ATOM 0 H GLN A 83 -13.390 -2.840 0.651 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.574 -1.178 0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.144 -1.806 -2.230 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.610 -1.616 -1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.680 -4.173 -1.038 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.985 -4.191 -2.208 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.550 -4.075 -4.372 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.923 -3.898 -5.038 1.00 0.00 H new ATOM 352 N PRO A 84 -17.582 -2.622 -0.691 1.00 0.00 N ATOM 353 CA PRO A 84 -18.818 -3.406 -0.783 1.00 0.00 C ATOM 354 C PRO A 84 -18.701 -4.554 -1.781 1.00 0.00 C ATOM 355 O PRO A 84 -18.103 -4.404 -2.847 1.00 0.00 O ATOM 356 CB PRO A 84 -19.853 -2.386 -1.262 1.00 0.00 C ATOM 357 CG PRO A 84 -19.060 -1.339 -1.966 1.00 0.00 C ATOM 358 CD PRO A 84 -17.743 -1.265 -1.246 1.00 0.00 C ATOM 0 HA PRO A 84 -19.073 -3.877 0.166 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.582 -2.846 -1.930 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.409 -1.964 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.917 -1.597 -3.015 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.573 -0.378 -1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.928 -1.008 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.756 -0.509 -0.461 1.00 0.00 H new ATOM 366 N HIS A 85 -19.276 -5.698 -1.426 1.00 0.00 N ATOM 367 CA HIS A 85 -19.236 -6.872 -2.289 1.00 0.00 C ATOM 368 C HIS A 85 -20.494 -6.957 -3.149 1.00 0.00 C ATOM 369 O HIS A 85 -20.458 -7.461 -4.271 1.00 0.00 O ATOM 370 CB HIS A 85 -19.091 -8.143 -1.451 1.00 0.00 C ATOM 371 CG HIS A 85 -17.672 -8.473 -1.107 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.222 -9.766 -0.926 1.00 0.00 N ATOM 373 CD2 HIS A 85 -16.598 -7.673 -0.911 1.00 0.00 C ATOM 374 CE1 HIS A 85 -15.934 -9.744 -0.632 1.00 0.00 C ATOM 375 NE2 HIS A 85 -15.532 -8.487 -0.617 1.00 0.00 N ATOM 0 H HIS A 85 -19.775 -5.837 -0.547 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.372 -6.779 -2.947 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.663 -8.029 -0.530 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.528 -8.980 -1.996 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.582 -6.595 -0.974 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -15.315 -10.608 -0.437 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -14.583 -8.171 -0.419 1.00 0.00 H new ATOM 384 N GLY A 86 -21.605 -6.461 -2.614 1.00 0.00 N ATOM 385 CA GLY A 86 -22.857 -6.490 -3.345 1.00 0.00 C ATOM 386 C GLY A 86 -23.489 -5.117 -3.468 1.00 0.00 C ATOM 387 O GLY A 86 -24.018 -4.762 -4.522 1.00 0.00 O ATOM 0 H GLY A 86 -21.660 -6.039 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.683 -6.897 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.552 -7.163 -2.843 1.00 0.00 H new ATOM 391 N GLY A 87 -23.434 -4.343 -2.390 1.00 0.00 N ATOM 392 CA GLY A 87 -24.008 -3.010 -2.403 1.00 0.00 C ATOM 393 C GLY A 87 -23.780 -2.268 -1.100 1.00 0.00 C ATOM 394 O GLY A 87 -24.527 -2.446 -0.138 1.00 0.00 O ATOM 0 H GLY A 87 -23.002 -4.615 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.574 -2.439 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -25.079 -3.081 -2.595 1.00 0.00 H new ATOM 398 N GLY A 88 -22.747 -1.434 -1.070 1.00 0.00 N ATOM 399 CA GLY A 88 -22.442 -0.674 0.129 1.00 0.00 C ATOM 400 C GLY A 88 -22.161 -1.562 1.324 1.00 0.00 C ATOM 401 O GLY A 88 -22.029 -2.779 1.185 1.00 0.00 O ATOM 0 H GLY A 88 -22.115 -1.270 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.577 -0.038 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.279 -0.014 0.360 1.00 0.00 H new ATOM 405 N TRP A 89 -22.062 -0.952 2.499 1.00 0.00 N ATOM 406 CA TRP A 89 -21.786 -1.691 3.727 1.00 0.00 C ATOM 407 C TRP A 89 -22.470 -1.033 4.920 1.00 0.00 C ATOM 408 O TRP A 89 -23.511 -1.496 5.387 1.00 0.00 O ATOM 409 CB TRP A 89 -20.273 -1.781 3.972 1.00 0.00 C ATOM 410 CG TRP A 89 -19.494 -0.661 3.347 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.343 -0.414 2.014 1.00 0.00 C ATOM 412 CD2 TRP A 89 -18.759 0.361 4.031 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.565 0.701 1.824 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.192 1.194 3.047 1.00 0.00 C ATOM 415 CE3 TRP A 89 -18.525 0.654 5.377 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.408 2.299 3.369 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -17.747 1.751 5.696 1.00 0.00 C ATOM 418 CH2 TRP A 89 -17.196 2.562 4.695 1.00 0.00 C ATOM 0 H TRP A 89 -22.169 0.054 2.628 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.185 -2.699 3.611 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -20.087 -1.786 5.046 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.906 -2.730 3.581 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.773 -1.010 1.222 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.307 1.098 0.920 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -18.945 0.034 6.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -16.982 2.926 2.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -17.561 1.987 6.733 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -16.592 3.412 4.976 1.00 0.00 H new ATOM 429 N GLY A 90 -21.879 0.051 5.405 1.00 0.00 N ATOM 430 CA GLY A 90 -22.441 0.762 6.536 1.00 0.00 C ATOM 431 C GLY A 90 -22.458 2.265 6.327 1.00 0.00 C ATOM 432 O GLY A 90 -22.579 3.030 7.284 1.00 0.00 O ATOM 0 H GLY A 90 -21.018 0.451 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -23.458 0.411 6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -21.864 0.529 7.431 1.00 0.00 H new ATOM 436 N GLN A 91 -22.336 2.692 5.073 1.00 0.00 N ATOM 437 CA GLN A 91 -22.337 4.113 4.745 1.00 0.00 C ATOM 438 C GLN A 91 -23.643 4.770 5.180 1.00 0.00 C ATOM 439 O GLN A 91 -23.582 5.867 5.774 1.00 0.00 O ATOM 440 CB GLN A 91 -22.129 4.311 3.243 1.00 0.00 C ATOM 441 CG GLN A 91 -22.974 3.385 2.384 1.00 0.00 C ATOM 442 CD GLN A 91 -23.059 3.844 0.941 1.00 0.00 C ATOM 443 OE1 GLN A 91 -22.513 4.884 0.576 1.00 0.00 O ATOM 444 NE2 GLN A 91 -23.748 3.067 0.113 1.00 0.00 N ATOM 0 H GLN A 91 -22.235 2.074 4.268 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.516 4.586 5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -22.362 5.344 2.986 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.077 4.153 3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -22.553 2.380 2.418 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -23.979 3.324 2.802 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -24.184 2.213 0.460 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -23.841 3.324 -0.870 1.00 0.00 H new