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 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.751 K(o=-0.75,f=-0.045) USER MOD Single : A 83 GLN : amide:sc= -0.53 X(o=-0.53,f=-0.85) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= -0.0187 X(o=-0.019,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.177 -9.341 -0.297 1.00 0.00 N ATOM 197 CA GLY A 72 1.174 -8.314 -0.502 1.00 0.00 C ATOM 198 C GLY A 72 1.208 -7.244 0.573 1.00 0.00 C ATOM 199 O GLY A 72 2.098 -7.235 1.422 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.328 -7.850 -1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.186 -8.774 -0.520 1.00 0.00 H new ATOM 203 N TRP A 73 0.238 -6.337 0.529 1.00 0.00 N ATOM 204 CA TRP A 73 0.160 -5.250 1.499 1.00 0.00 C ATOM 205 C TRP A 73 -1.292 -4.905 1.810 1.00 0.00 C ATOM 206 O TRP A 73 -1.830 -5.308 2.841 1.00 0.00 O ATOM 207 CB TRP A 73 0.895 -4.009 0.975 1.00 0.00 C ATOM 208 CG TRP A 73 0.970 -3.942 -0.523 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.639 -4.799 -1.347 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.354 -2.966 -1.372 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.474 -4.423 -2.656 1.00 0.00 N ATOM 212 CE2 TRP A 73 0.690 -3.298 -2.699 1.00 0.00 C ATOM 213 CE3 TRP A 73 -0.450 -1.847 -1.141 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.251 -2.550 -3.788 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.885 -1.104 -2.223 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.535 -1.459 -3.532 1.00 0.00 C ATOM 0 H TRP A 73 -0.506 -6.333 -0.169 1.00 0.00 H new ATOM 0 HA TRP A 73 0.641 -5.582 2.419 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.392 -3.116 1.345 1.00 0.00 H new ATOM 0 HB3 TRP A 73 1.906 -3.997 1.382 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.215 -5.651 -1.017 1.00 0.00 H new ATOM 0 HE1 TRP A 73 1.870 -4.902 -3.465 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.727 -1.567 -0.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.521 -2.821 -4.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -1.505 -0.236 -2.056 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.893 -0.860 -4.356 1.00 0.00 H new ATOM 227 N GLY A 74 -1.919 -4.159 0.910 1.00 0.00 N ATOM 228 CA GLY A 74 -3.304 -3.770 1.100 1.00 0.00 C ATOM 229 C GLY A 74 -4.251 -4.539 0.197 1.00 0.00 C ATOM 230 O GLY A 74 -5.446 -4.628 0.476 1.00 0.00 O ATOM 0 H GLY A 74 -1.493 -3.815 0.050 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.585 -3.934 2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -3.408 -2.702 0.906 1.00 0.00 H new ATOM 234 N GLN A 75 -3.716 -5.095 -0.885 1.00 0.00 N ATOM 235 CA GLN A 75 -4.524 -5.858 -1.829 1.00 0.00 C ATOM 236 C GLN A 75 -5.184 -7.051 -1.141 1.00 0.00 C ATOM 237 O GLN A 75 -4.681 -7.556 -0.138 1.00 0.00 O ATOM 238 CB GLN A 75 -3.661 -6.341 -2.998 1.00 0.00 C ATOM 239 CG GLN A 75 -2.619 -7.375 -2.601 1.00 0.00 C ATOM 240 CD GLN A 75 -1.546 -7.559 -3.656 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.467 -6.974 -3.569 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.841 -8.374 -4.663 1.00 0.00 N ATOM 0 H GLN A 75 -2.728 -5.032 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.307 -5.203 -2.211 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.308 -6.766 -3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.158 -5.484 -3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.153 -7.073 -1.663 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.112 -8.330 -2.419 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.749 -8.838 -4.694 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.160 -8.535 -5.405 1.00 0.00 H new ATOM 251 N PRO A 76 -6.324 -7.520 -1.677 1.00 0.00 N ATOM 252 CA PRO A 76 -7.052 -8.660 -1.110 1.00 0.00 C ATOM 253 C PRO A 76 -6.300 -9.974 -1.288 1.00 0.00 C ATOM 254 O PRO A 76 -5.708 -10.224 -2.338 1.00 0.00 O ATOM 255 CB PRO A 76 -8.359 -8.681 -1.905 1.00 0.00 C ATOM 256 CG PRO A 76 -8.030 -8.016 -3.196 1.00 0.00 C ATOM 257 CD PRO A 76 -6.993 -6.977 -2.874 1.00 0.00 C ATOM 0 HA PRO A 76 -7.194 -8.557 -0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.709 -9.701 -2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.151 -8.150 -1.377 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.649 -8.736 -3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.916 -7.559 -3.637 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.293 -6.840 -3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.446 -6.006 -2.675 1.00 0.00 H new ATOM 265 N HIS A 77 -6.330 -10.811 -0.258 1.00 0.00 N ATOM 266 CA HIS A 77 -5.652 -12.101 -0.301 1.00 0.00 C ATOM 267 C HIS A 77 -6.606 -13.201 -0.754 1.00 0.00 C ATOM 268 O HIS A 77 -6.194 -14.171 -1.390 1.00 0.00 O ATOM 269 CB HIS A 77 -5.075 -12.445 1.073 1.00 0.00 C ATOM 270 CG HIS A 77 -4.174 -13.641 1.062 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.638 -14.191 2.207 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.716 -14.396 0.035 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.889 -15.231 1.885 1.00 0.00 C ATOM 274 NE2 HIS A 77 -2.920 -15.376 0.573 1.00 0.00 N ATOM 0 H HIS A 77 -6.817 -10.620 0.618 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.837 -12.031 -1.022 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.520 -11.586 1.450 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.895 -12.625 1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.936 -14.253 -1.013 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -2.344 -15.856 2.577 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.432 -16.099 0.045 1.00 0.00 H new ATOM 283 N GLY A 78 -7.884 -13.042 -0.423 1.00 0.00 N ATOM 284 CA GLY A 78 -8.878 -14.028 -0.803 1.00 0.00 C ATOM 285 C GLY A 78 -10.041 -13.417 -1.560 1.00 0.00 C ATOM 286 O GLY A 78 -10.528 -13.993 -2.534 1.00 0.00 O ATOM 0 H GLY A 78 -8.248 -12.247 0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.408 -14.793 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.252 -14.526 0.092 1.00 0.00 H new ATOM 290 N GLY A 79 -10.486 -12.248 -1.114 1.00 0.00 N ATOM 291 CA GLY A 79 -11.595 -11.577 -1.767 1.00 0.00 C ATOM 292 C GLY A 79 -11.893 -10.221 -1.160 1.00 0.00 C ATOM 293 O GLY A 79 -12.586 -10.125 -0.147 1.00 0.00 O ATOM 0 H GLY A 79 -10.098 -11.752 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.369 -11.455 -2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.484 -12.204 -1.701 1.00 0.00 H new ATOM 297 N GLY A 80 -11.367 -9.169 -1.780 1.00 0.00 N ATOM 298 CA GLY A 80 -11.592 -7.826 -1.281 1.00 0.00 C ATOM 299 C GLY A 80 -11.078 -7.637 0.132 1.00 0.00 C ATOM 300 O GLY A 80 -10.400 -8.509 0.675 1.00 0.00 O ATOM 0 H GLY A 80 -10.789 -9.223 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -11.102 -7.110 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.659 -7.606 -1.308 1.00 0.00 H new ATOM 304 N TRP A 81 -11.394 -6.490 0.723 1.00 0.00 N ATOM 305 CA TRP A 81 -10.955 -6.180 2.081 1.00 0.00 C ATOM 306 C TRP A 81 -11.994 -5.331 2.804 1.00 0.00 C ATOM 307 O TRP A 81 -12.751 -5.831 3.636 1.00 0.00 O ATOM 308 CB TRP A 81 -9.605 -5.449 2.055 1.00 0.00 C ATOM 309 CG TRP A 81 -9.355 -4.692 0.784 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.189 -5.219 -0.464 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.242 -3.272 0.637 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.986 -4.217 -1.378 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.012 -3.010 -0.727 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.315 -2.195 1.526 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.854 -1.719 -1.223 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.158 -0.913 1.032 1.00 0.00 C ATOM 317 CH2 TRP A 81 -8.930 -0.685 -0.330 1.00 0.00 C ATOM 0 H TRP A 81 -11.953 -5.758 0.284 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.837 -7.119 2.622 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.561 -4.756 2.895 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.805 -6.176 2.198 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.214 -6.273 -0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.840 -4.348 -2.379 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.491 -2.361 2.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.678 -1.540 -2.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.212 -0.073 1.709 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -8.812 0.329 -0.684 1.00 0.00 H new ATOM 328 N GLY A 82 -12.023 -4.046 2.479 1.00 0.00 N ATOM 329 CA GLY A 82 -12.971 -3.141 3.101 1.00 0.00 C ATOM 330 C GLY A 82 -14.093 -2.742 2.163 1.00 0.00 C ATOM 331 O GLY A 82 -15.161 -2.322 2.607 1.00 0.00 O ATOM 0 H GLY A 82 -11.405 -3.612 1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.394 -3.615 3.987 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.447 -2.246 3.437 1.00 0.00 H new ATOM 335 N GLN A 83 -13.851 -2.870 0.861 1.00 0.00 N ATOM 336 CA GLN A 83 -14.851 -2.518 -0.140 1.00 0.00 C ATOM 337 C GLN A 83 -16.117 -3.354 0.037 1.00 0.00 C ATOM 338 O GLN A 83 -16.068 -4.465 0.566 1.00 0.00 O ATOM 339 CB GLN A 83 -14.286 -2.717 -1.548 1.00 0.00 C ATOM 340 CG GLN A 83 -14.006 -4.171 -1.894 1.00 0.00 C ATOM 341 CD GLN A 83 -13.163 -4.321 -3.145 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.928 -3.353 -3.869 1.00 0.00 O ATOM 343 NE2 GLN A 83 -12.703 -5.539 -3.406 1.00 0.00 N ATOM 0 H GLN A 83 -12.972 -3.215 0.476 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.110 -1.468 -0.005 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.990 -2.309 -2.273 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.363 -2.146 -1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.496 -4.648 -1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.951 -4.696 -2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -12.923 -6.312 -2.778 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.130 -5.701 -4.234 1.00 0.00 H new ATOM 352 N PRO A 84 -17.273 -2.829 -0.405 1.00 0.00 N ATOM 353 CA PRO A 84 -18.554 -3.534 -0.293 1.00 0.00 C ATOM 354 C PRO A 84 -18.608 -4.779 -1.172 1.00 0.00 C ATOM 355 O PRO A 84 -17.866 -4.897 -2.146 1.00 0.00 O ATOM 356 CB PRO A 84 -19.578 -2.501 -0.770 1.00 0.00 C ATOM 357 CG PRO A 84 -18.803 -1.566 -1.633 1.00 0.00 C ATOM 358 CD PRO A 84 -17.420 -1.511 -1.048 1.00 0.00 C ATOM 0 HA PRO A 84 -18.732 -3.891 0.721 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.387 -2.974 -1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.033 -1.978 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.777 -1.918 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.261 -0.577 -1.646 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.664 -1.352 -1.817 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.319 -0.699 -0.328 1.00 0.00 H new ATOM 366 N HIS A 85 -19.495 -5.705 -0.821 1.00 0.00 N ATOM 367 CA HIS A 85 -19.648 -6.942 -1.577 1.00 0.00 C ATOM 368 C HIS A 85 -20.814 -6.837 -2.557 1.00 0.00 C ATOM 369 O HIS A 85 -20.797 -7.447 -3.626 1.00 0.00 O ATOM 370 CB HIS A 85 -19.869 -8.122 -0.629 1.00 0.00 C ATOM 371 CG HIS A 85 -18.605 -8.640 -0.016 1.00 0.00 C ATOM 372 ND1 HIS A 85 -18.346 -9.985 0.151 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.524 -7.987 0.471 1.00 0.00 C ATOM 374 CE1 HIS A 85 -17.161 -10.136 0.716 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.642 -8.939 0.919 1.00 0.00 N ATOM 0 H HIS A 85 -20.118 -5.622 -0.018 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.732 -7.108 -2.143 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.550 -7.817 0.165 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -20.357 -8.930 -1.175 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -17.382 -6.917 0.501 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.696 -11.078 0.969 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -15.732 -8.752 1.341 1.00 0.00 H new ATOM 384 N GLY A 86 -21.823 -6.057 -2.184 1.00 0.00 N ATOM 385 CA GLY A 86 -22.983 -5.884 -3.039 1.00 0.00 C ATOM 386 C GLY A 86 -23.111 -4.469 -3.563 1.00 0.00 C ATOM 387 O GLY A 86 -23.648 -4.247 -4.649 1.00 0.00 O ATOM 0 H GLY A 86 -21.858 -5.541 -1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.917 -6.575 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.883 -6.145 -2.482 1.00 0.00 H new ATOM 391 N GLY A 87 -22.616 -3.506 -2.791 1.00 0.00 N ATOM 392 CA GLY A 87 -22.688 -2.116 -3.202 1.00 0.00 C ATOM 393 C GLY A 87 -22.239 -1.163 -2.110 1.00 0.00 C ATOM 394 O GLY A 87 -21.661 -0.114 -2.394 1.00 0.00 O ATOM 0 H GLY A 87 -22.167 -3.664 -1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.067 -1.969 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.712 -1.878 -3.489 1.00 0.00 H new ATOM 398 N GLY A 88 -22.508 -1.528 -0.862 1.00 0.00 N ATOM 399 CA GLY A 88 -22.121 -0.686 0.256 1.00 0.00 C ATOM 400 C GLY A 88 -22.012 -1.459 1.556 1.00 0.00 C ATOM 401 O GLY A 88 -21.892 -2.683 1.551 1.00 0.00 O ATOM 0 H GLY A 88 -22.987 -2.391 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.163 -0.214 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -22.851 0.115 0.373 1.00 0.00 H new ATOM 405 N TRP A 89 -22.048 -0.738 2.671 1.00 0.00 N ATOM 406 CA TRP A 89 -21.945 -1.357 3.988 1.00 0.00 C ATOM 407 C TRP A 89 -22.766 -0.584 5.014 1.00 0.00 C ATOM 408 O TRP A 89 -23.867 -0.992 5.381 1.00 0.00 O ATOM 409 CB TRP A 89 -20.478 -1.429 4.436 1.00 0.00 C ATOM 410 CG TRP A 89 -19.605 -0.383 3.808 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.282 -0.273 2.486 1.00 0.00 C ATOM 412 CD2 TRP A 89 -18.944 0.700 4.474 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.467 0.813 2.287 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.243 1.427 3.492 1.00 0.00 C ATOM 415 CE3 TRP A 89 -18.879 1.128 5.803 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.486 2.554 3.800 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -18.128 2.247 6.107 1.00 0.00 C ATOM 418 CH2 TRP A 89 -17.441 2.950 5.108 1.00 0.00 C ATOM 0 H TRP A 89 -22.148 0.277 2.689 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.341 -2.370 3.917 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -20.433 -1.325 5.520 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -20.081 -2.415 4.194 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.619 -0.944 1.709 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.089 1.114 1.389 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -19.407 0.593 6.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -16.953 3.096 3.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -18.069 2.585 7.131 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -16.864 3.823 5.377 1.00 0.00 H new ATOM 429 N GLY A 90 -22.221 0.537 5.469 1.00 0.00 N ATOM 430 CA GLY A 90 -22.911 1.358 6.445 1.00 0.00 C ATOM 431 C GLY A 90 -22.888 2.831 6.084 1.00 0.00 C ATOM 432 O GLY A 90 -23.127 3.689 6.935 1.00 0.00 O ATOM 0 H GLY A 90 -21.310 0.893 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -23.945 1.024 6.530 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -22.450 1.219 7.423 1.00 0.00 H new ATOM 436 N GLN A 91 -22.600 3.128 4.819 1.00 0.00 N ATOM 437 CA GLN A 91 -22.548 4.508 4.351 1.00 0.00 C ATOM 438 C GLN A 91 -23.952 5.061 4.131 1.00 0.00 C ATOM 439 O GLN A 91 -24.244 6.156 4.658 1.00 0.00 O ATOM 440 CB GLN A 91 -21.743 4.598 3.053 1.00 0.00 C ATOM 441 CG GLN A 91 -22.163 3.580 2.004 1.00 0.00 C ATOM 442 CD GLN A 91 -21.620 3.905 0.626 1.00 0.00 C ATOM 443 OE1 GLN A 91 -21.651 5.057 0.190 1.00 0.00 O ATOM 444 NE2 GLN A 91 -21.120 2.889 -0.067 1.00 0.00 N ATOM 0 H GLN A 91 -22.399 2.431 4.101 1.00 0.00 H new ATOM 0 HA GLN A 91 -22.057 5.107 5.118 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -21.850 5.600 2.638 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -20.686 4.458 3.280 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -21.816 2.591 2.303 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -23.251 3.536 1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -21.115 1.951 0.334 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -20.741 3.046 -1.001 1.00 0.00 H new