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=-0.00796 K(o=-0.008,f=-0.67) USER MOD Single : A 77 HIS : no HD1:sc= -0.464 K(o=-0.46,f=-1.6) USER MOD Single : A 83 GLN : amide:sc= -0.0122 K(o=-0.012,f=-1.2) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.283 -10.013 0.363 1.00 0.00 N ATOM 197 CA GLY A 72 1.635 -8.746 0.078 1.00 0.00 C ATOM 198 C GLY A 72 1.808 -7.740 1.200 1.00 0.00 C ATOM 199 O GLY A 72 2.465 -8.021 2.202 1.00 0.00 O ATOM 0 HA2 GLY A 72 2.044 -8.332 -0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.572 -8.916 -0.093 1.00 0.00 H new ATOM 203 N TRP A 73 1.221 -6.564 1.022 1.00 0.00 N ATOM 204 CA TRP A 73 1.311 -5.498 2.017 1.00 0.00 C ATOM 205 C TRP A 73 -0.079 -5.058 2.463 1.00 0.00 C ATOM 206 O TRP A 73 -0.551 -5.443 3.533 1.00 0.00 O ATOM 207 CB TRP A 73 2.086 -4.296 1.453 1.00 0.00 C ATOM 208 CG TRP A 73 2.170 -4.286 -0.043 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.680 -5.271 -0.835 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.734 -3.246 -0.925 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.577 -4.919 -2.154 1.00 0.00 N ATOM 212 CE2 TRP A 73 2.005 -3.676 -2.239 1.00 0.00 C ATOM 213 CE3 TRP A 73 1.140 -1.995 -0.735 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.701 -2.899 -3.355 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.840 -1.226 -1.843 1.00 0.00 C ATOM 216 CH2 TRP A 73 1.121 -1.680 -3.139 1.00 0.00 C ATOM 0 H TRP A 73 0.675 -6.321 0.195 1.00 0.00 H new ATOM 0 HA TRP A 73 1.848 -5.888 2.882 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.607 -3.376 1.788 1.00 0.00 H new ATOM 0 HB3 TRP A 73 3.095 -4.299 1.865 1.00 0.00 H new ATOM 0 HD1 TRP A 73 3.104 -6.196 -0.474 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.877 -5.489 -2.945 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.920 -1.636 0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.916 -3.247 -4.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 0.381 -0.258 -1.708 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.874 -1.054 -3.984 1.00 0.00 H new ATOM 227 N GLY A 74 -0.727 -4.254 1.633 1.00 0.00 N ATOM 228 CA GLY A 74 -2.059 -3.773 1.948 1.00 0.00 C ATOM 229 C GLY A 74 -3.122 -4.386 1.057 1.00 0.00 C ATOM 230 O GLY A 74 -4.306 -4.374 1.394 1.00 0.00 O ATOM 0 H GLY A 74 -0.353 -3.924 0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.287 -4.000 2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.084 -2.688 1.845 1.00 0.00 H new ATOM 234 N GLN A 75 -2.701 -4.925 -0.084 1.00 0.00 N ATOM 235 CA GLN A 75 -3.627 -5.545 -1.025 1.00 0.00 C ATOM 236 C GLN A 75 -4.379 -6.700 -0.368 1.00 0.00 C ATOM 237 O GLN A 75 -3.886 -7.314 0.580 1.00 0.00 O ATOM 238 CB GLN A 75 -2.872 -6.048 -2.257 1.00 0.00 C ATOM 239 CG GLN A 75 -1.899 -7.177 -1.958 1.00 0.00 C ATOM 240 CD GLN A 75 -0.966 -7.465 -3.118 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.506 -6.550 -3.801 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.681 -8.741 -3.345 1.00 0.00 N ATOM 0 H GLN A 75 -1.725 -4.945 -0.379 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.352 -4.792 -1.333 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.593 -6.389 -3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.325 -5.217 -2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.310 -6.920 -1.078 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.459 -8.080 -1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.085 -9.467 -2.753 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.058 -8.996 -4.111 1.00 0.00 H new ATOM 251 N PRO A 76 -5.588 -7.014 -0.865 1.00 0.00 N ATOM 252 CA PRO A 76 -6.407 -8.103 -0.321 1.00 0.00 C ATOM 253 C PRO A 76 -5.749 -9.466 -0.498 1.00 0.00 C ATOM 254 O PRO A 76 -4.952 -9.669 -1.414 1.00 0.00 O ATOM 255 CB PRO A 76 -7.703 -8.026 -1.136 1.00 0.00 C ATOM 256 CG PRO A 76 -7.335 -7.297 -2.381 1.00 0.00 C ATOM 257 CD PRO A 76 -6.249 -6.335 -1.993 1.00 0.00 C ATOM 0 HA PRO A 76 -6.559 -7.995 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.087 -9.021 -1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.483 -7.499 -0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -6.988 -7.988 -3.149 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.195 -6.769 -2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.557 -6.155 -2.816 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.654 -5.367 -1.699 1.00 0.00 H new ATOM 265 N HIS A 77 -6.090 -10.400 0.384 1.00 0.00 N ATOM 266 CA HIS A 77 -5.534 -11.747 0.326 1.00 0.00 C ATOM 267 C HIS A 77 -6.579 -12.744 -0.163 1.00 0.00 C ATOM 268 O HIS A 77 -6.247 -13.743 -0.803 1.00 0.00 O ATOM 269 CB HIS A 77 -5.015 -12.167 1.702 1.00 0.00 C ATOM 270 CG HIS A 77 -5.991 -11.921 2.811 1.00 0.00 C ATOM 271 ND1 HIS A 77 -7.141 -12.662 2.980 1.00 0.00 N ATOM 272 CD2 HIS A 77 -5.983 -11.009 3.811 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.799 -12.216 4.035 1.00 0.00 C ATOM 274 NE2 HIS A 77 -7.117 -11.214 4.558 1.00 0.00 N ATOM 0 H HIS A 77 -6.749 -10.249 1.148 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.704 -11.741 -0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.764 -13.227 1.678 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.093 -11.626 1.914 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -5.226 -10.260 3.988 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -8.736 -12.605 4.406 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.388 -10.679 5.383 1.00 0.00 H new ATOM 283 N GLY A 78 -7.842 -12.467 0.141 1.00 0.00 N ATOM 284 CA GLY A 78 -8.917 -13.348 -0.276 1.00 0.00 C ATOM 285 C GLY A 78 -9.759 -12.751 -1.387 1.00 0.00 C ATOM 286 O GLY A 78 -9.813 -13.292 -2.491 1.00 0.00 O ATOM 0 H GLY A 78 -8.141 -11.647 0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.496 -14.295 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.554 -13.569 0.580 1.00 0.00 H new ATOM 290 N GLY A 79 -10.415 -11.634 -1.094 1.00 0.00 N ATOM 291 CA GLY A 79 -11.249 -10.983 -2.087 1.00 0.00 C ATOM 292 C GLY A 79 -11.603 -9.558 -1.706 1.00 0.00 C ATOM 293 O GLY A 79 -12.659 -9.052 -2.084 1.00 0.00 O ATOM 0 H GLY A 79 -10.384 -11.168 -0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.731 -10.981 -3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.165 -11.558 -2.220 1.00 0.00 H new ATOM 297 N GLY A 80 -10.719 -8.911 -0.954 1.00 0.00 N ATOM 298 CA GLY A 80 -10.962 -7.543 -0.535 1.00 0.00 C ATOM 299 C GLY A 80 -10.621 -7.312 0.923 1.00 0.00 C ATOM 300 O GLY A 80 -9.928 -8.120 1.542 1.00 0.00 O ATOM 0 H GLY A 80 -9.839 -9.309 -0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.372 -6.867 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.010 -7.296 -0.703 1.00 0.00 H new ATOM 304 N TRP A 81 -11.102 -6.201 1.469 1.00 0.00 N ATOM 305 CA TRP A 81 -10.841 -5.854 2.863 1.00 0.00 C ATOM 306 C TRP A 81 -12.034 -5.128 3.472 1.00 0.00 C ATOM 307 O TRP A 81 -12.829 -5.719 4.202 1.00 0.00 O ATOM 308 CB TRP A 81 -9.582 -4.983 2.972 1.00 0.00 C ATOM 309 CG TRP A 81 -9.283 -4.198 1.728 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.942 -4.702 0.507 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.297 -2.774 1.585 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.750 -3.681 -0.390 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.959 -2.486 0.248 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.565 -1.713 2.455 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.883 -1.183 -0.237 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.488 -0.420 1.972 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.150 -0.164 0.637 1.00 0.00 C ATOM 0 H TRP A 81 -11.676 -5.523 0.967 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.679 -6.778 3.418 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.699 -4.293 3.807 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.729 -5.620 3.203 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.838 -5.753 0.279 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.494 -3.793 -1.371 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.827 -1.900 3.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.623 -0.984 -1.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.692 0.407 2.636 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.099 0.858 0.290 1.00 0.00 H new ATOM 328 N GLY A 82 -12.154 -3.843 3.162 1.00 0.00 N ATOM 329 CA GLY A 82 -13.254 -3.052 3.681 1.00 0.00 C ATOM 330 C GLY A 82 -14.167 -2.534 2.585 1.00 0.00 C ATOM 331 O GLY A 82 -14.989 -1.649 2.821 1.00 0.00 O ATOM 0 H GLY A 82 -11.508 -3.333 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.835 -3.657 4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.856 -2.209 4.246 1.00 0.00 H new ATOM 335 N GLN A 83 -14.024 -3.086 1.382 1.00 0.00 N ATOM 336 CA GLN A 83 -14.844 -2.671 0.250 1.00 0.00 C ATOM 337 C GLN A 83 -16.162 -3.442 0.221 1.00 0.00 C ATOM 338 O GLN A 83 -16.249 -4.556 0.735 1.00 0.00 O ATOM 339 CB GLN A 83 -14.085 -2.886 -1.062 1.00 0.00 C ATOM 340 CG GLN A 83 -13.824 -4.349 -1.383 1.00 0.00 C ATOM 341 CD GLN A 83 -12.859 -4.530 -2.537 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.351 -3.558 -3.095 1.00 0.00 O ATOM 343 NE2 GLN A 83 -12.599 -5.780 -2.902 1.00 0.00 N ATOM 0 H GLN A 83 -13.349 -3.820 1.168 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.067 -1.610 0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.654 -2.440 -1.878 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.132 -2.359 -1.011 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.424 -4.845 -0.499 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.768 -4.838 -1.624 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -13.042 -6.557 -2.412 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -11.956 -5.963 -3.672 1.00 0.00 H new ATOM 352 N PRO A 84 -17.209 -2.855 -0.383 1.00 0.00 N ATOM 353 CA PRO A 84 -18.526 -3.493 -0.476 1.00 0.00 C ATOM 354 C PRO A 84 -18.507 -4.731 -1.366 1.00 0.00 C ATOM 355 O PRO A 84 -17.682 -4.845 -2.271 1.00 0.00 O ATOM 356 CB PRO A 84 -19.412 -2.406 -1.091 1.00 0.00 C ATOM 357 CG PRO A 84 -18.469 -1.509 -1.814 1.00 0.00 C ATOM 358 CD PRO A 84 -17.192 -1.526 -1.022 1.00 0.00 C ATOM 0 HA PRO A 84 -18.876 -3.844 0.495 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.149 -2.834 -1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -19.963 -1.864 -0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.301 -1.859 -2.833 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -18.870 -0.498 -1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.319 -1.398 -1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.165 -0.725 -0.284 1.00 0.00 H new ATOM 366 N HIS A 85 -19.424 -5.657 -1.102 1.00 0.00 N ATOM 367 CA HIS A 85 -19.514 -6.887 -1.880 1.00 0.00 C ATOM 368 C HIS A 85 -20.741 -6.870 -2.784 1.00 0.00 C ATOM 369 O HIS A 85 -20.735 -7.455 -3.867 1.00 0.00 O ATOM 370 CB HIS A 85 -19.568 -8.100 -0.949 1.00 0.00 C ATOM 371 CG HIS A 85 -18.840 -9.295 -1.479 1.00 0.00 C ATOM 372 ND1 HIS A 85 -19.425 -10.226 -2.312 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.564 -9.709 -1.293 1.00 0.00 C ATOM 374 CE1 HIS A 85 -18.542 -11.161 -2.614 1.00 0.00 C ATOM 375 NE2 HIS A 85 -17.405 -10.871 -2.009 1.00 0.00 N ATOM 0 H HIS A 85 -20.115 -5.579 -0.356 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.625 -6.958 -2.507 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.144 -7.825 0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -20.610 -8.368 -0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.812 -9.218 -0.694 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -18.720 -12.017 -3.248 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.547 -11.420 -2.064 1.00 0.00 H new ATOM 384 N GLY A 86 -21.794 -6.196 -2.332 1.00 0.00 N ATOM 385 CA GLY A 86 -23.014 -6.115 -3.114 1.00 0.00 C ATOM 386 C GLY A 86 -23.512 -4.691 -3.267 1.00 0.00 C ATOM 387 O GLY A 86 -24.711 -4.459 -3.425 1.00 0.00 O ATOM 0 H GLY A 86 -21.824 -5.705 -1.439 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.838 -6.543 -4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.787 -6.718 -2.638 1.00 0.00 H new ATOM 391 N GLY A 87 -22.590 -3.736 -3.222 1.00 0.00 N ATOM 392 CA GLY A 87 -22.961 -2.339 -3.359 1.00 0.00 C ATOM 393 C GLY A 87 -23.006 -1.616 -2.027 1.00 0.00 C ATOM 394 O GLY A 87 -24.010 -1.671 -1.317 1.00 0.00 O ATOM 0 H GLY A 87 -21.592 -3.904 -3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.248 -1.840 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.938 -2.271 -3.839 1.00 0.00 H new ATOM 398 N GLY A 88 -21.915 -0.938 -1.687 1.00 0.00 N ATOM 399 CA GLY A 88 -21.854 -0.211 -0.432 1.00 0.00 C ATOM 400 C GLY A 88 -22.051 -1.111 0.771 1.00 0.00 C ATOM 401 O GLY A 88 -22.040 -2.336 0.649 1.00 0.00 O ATOM 0 H GLY A 88 -21.072 -0.879 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -20.889 0.290 -0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -22.618 0.566 -0.429 1.00 0.00 H new ATOM 405 N TRP A 89 -22.226 -0.502 1.938 1.00 0.00 N ATOM 406 CA TRP A 89 -22.418 -1.251 3.174 1.00 0.00 C ATOM 407 C TRP A 89 -23.337 -0.496 4.128 1.00 0.00 C ATOM 408 O TRP A 89 -24.517 -0.821 4.260 1.00 0.00 O ATOM 409 CB TRP A 89 -21.068 -1.527 3.851 1.00 0.00 C ATOM 410 CG TRP A 89 -20.007 -0.522 3.511 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.441 -0.315 2.286 1.00 0.00 C ATOM 412 CD2 TRP A 89 -19.385 0.409 4.403 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.511 0.691 2.360 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.456 1.152 3.650 1.00 0.00 C ATOM 415 CE3 TRP A 89 -19.526 0.690 5.765 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.672 2.155 4.214 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -18.746 1.685 6.324 1.00 0.00 C ATOM 418 CH2 TRP A 89 -17.830 2.407 5.550 1.00 0.00 C ATOM 0 H TRP A 89 -22.239 0.511 2.054 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.887 -2.203 2.923 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -21.210 -1.541 4.932 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -20.722 -2.519 3.562 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.689 -0.863 1.389 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -17.951 1.039 1.582 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -20.232 0.140 6.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -16.965 2.714 3.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -18.845 1.909 7.376 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -17.236 3.179 6.017 1.00 0.00 H new ATOM 429 N GLY A 90 -22.786 0.514 4.787 1.00 0.00 N ATOM 430 CA GLY A 90 -23.563 1.307 5.720 1.00 0.00 C ATOM 431 C GLY A 90 -23.335 2.797 5.548 1.00 0.00 C ATOM 432 O GLY A 90 -23.638 3.586 6.444 1.00 0.00 O ATOM 0 H GLY A 90 -21.811 0.799 4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -24.622 1.087 5.585 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -23.305 1.019 6.739 1.00 0.00 H new ATOM 436 N GLN A 91 -22.798 3.185 4.394 1.00 0.00 N ATOM 437 CA GLN A 91 -22.531 4.591 4.111 1.00 0.00 C ATOM 438 C GLN A 91 -23.819 5.406 4.139 1.00 0.00 C ATOM 439 O GLN A 91 -24.879 4.827 4.458 1.00 0.00 O ATOM 440 CB GLN A 91 -21.851 4.738 2.748 1.00 0.00 C ATOM 441 CG GLN A 91 -22.502 3.910 1.651 1.00 0.00 C ATOM 442 CD GLN A 91 -22.085 4.353 0.262 1.00 0.00 C ATOM 443 OE1 GLN A 91 -22.897 4.865 -0.509 1.00 0.00 O ATOM 444 NE2 GLN A 91 -20.813 4.157 -0.064 1.00 0.00 N ATOM 0 H GLN A 91 -22.540 2.546 3.642 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.865 4.971 4.885 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -21.865 5.788 2.456 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -20.805 4.446 2.840 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -22.239 2.861 1.788 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -23.586 3.982 1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -20.175 3.729 0.607 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -20.474 4.434 -0.985 1.00 0.00 H new