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= -0.196 K(o=-0.2,f=-3.5!) USER MOD Single : A 77 HIS : no HD1:sc= -0.677 K(o=-0.68,f=-0.036) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.388 -9.584 0.490 1.00 0.00 N ATOM 197 CA GLY A 72 1.442 -8.530 0.169 1.00 0.00 C ATOM 198 C GLY A 72 1.548 -7.348 1.113 1.00 0.00 C ATOM 199 O GLY A 72 2.478 -7.266 1.914 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.613 -8.191 -0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.429 -8.931 0.206 1.00 0.00 H new ATOM 203 N TRP A 73 0.596 -6.428 1.010 1.00 0.00 N ATOM 204 CA TRP A 73 0.584 -5.238 1.853 1.00 0.00 C ATOM 205 C TRP A 73 -0.845 -4.807 2.161 1.00 0.00 C ATOM 206 O TRP A 73 -1.367 -5.073 3.244 1.00 0.00 O ATOM 207 CB TRP A 73 1.347 -4.091 1.175 1.00 0.00 C ATOM 208 CG TRP A 73 1.373 -4.187 -0.323 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.981 -5.154 -1.070 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.766 -3.283 -1.254 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.784 -4.911 -2.407 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.043 -3.768 -2.547 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.012 -2.114 -1.120 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.594 -3.122 -3.695 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.432 -1.473 -2.261 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.140 -1.978 -3.534 1.00 0.00 C ATOM 0 H TRP A 73 -0.179 -6.483 0.350 1.00 0.00 H new ATOM 0 HA TRP A 73 1.081 -5.484 2.792 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.891 -3.143 1.462 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.371 -4.077 1.547 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.536 -5.989 -0.668 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.133 -5.488 -3.172 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.220 -1.719 -0.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.817 -3.510 -4.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -1.014 -0.568 -2.169 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.501 -1.454 -4.407 1.00 0.00 H new ATOM 227 N GLY A 74 -1.473 -4.142 1.200 1.00 0.00 N ATOM 228 CA GLY A 74 -2.839 -3.685 1.378 1.00 0.00 C ATOM 229 C GLY A 74 -3.797 -4.312 0.384 1.00 0.00 C ATOM 230 O GLY A 74 -4.924 -3.846 0.222 1.00 0.00 O ATOM 0 H GLY A 74 -1.060 -3.910 0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.167 -3.919 2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.872 -2.600 1.274 1.00 0.00 H new ATOM 234 N GLN A 75 -3.349 -5.373 -0.284 1.00 0.00 N ATOM 235 CA GLN A 75 -4.177 -6.062 -1.267 1.00 0.00 C ATOM 236 C GLN A 75 -5.093 -7.079 -0.589 1.00 0.00 C ATOM 237 O GLN A 75 -4.784 -7.580 0.492 1.00 0.00 O ATOM 238 CB GLN A 75 -3.298 -6.761 -2.304 1.00 0.00 C ATOM 239 CG GLN A 75 -2.469 -7.900 -1.732 1.00 0.00 C ATOM 240 CD GLN A 75 -1.470 -8.453 -2.730 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.298 -8.649 -2.408 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.930 -8.708 -3.949 1.00 0.00 N ATOM 0 H GLN A 75 -2.419 -5.773 -0.162 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.797 -5.319 -1.769 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.931 -7.149 -3.102 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.630 -6.027 -2.755 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.937 -7.549 -0.848 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.134 -8.701 -1.407 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.909 -8.530 -4.172 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.304 -9.082 -4.662 1.00 0.00 H new ATOM 251 N PRO A 76 -6.236 -7.400 -1.219 1.00 0.00 N ATOM 252 CA PRO A 76 -7.195 -8.364 -0.671 1.00 0.00 C ATOM 253 C PRO A 76 -6.629 -9.779 -0.625 1.00 0.00 C ATOM 254 O PRO A 76 -5.841 -10.172 -1.486 1.00 0.00 O ATOM 255 CB PRO A 76 -8.376 -8.292 -1.644 1.00 0.00 C ATOM 256 CG PRO A 76 -7.795 -7.777 -2.914 1.00 0.00 C ATOM 257 CD PRO A 76 -6.681 -6.852 -2.513 1.00 0.00 C ATOM 0 HA PRO A 76 -7.463 -8.129 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.831 -9.272 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.157 -7.630 -1.270 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.421 -8.594 -3.532 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.547 -7.251 -3.502 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.876 -6.850 -3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.027 -5.823 -2.417 1.00 0.00 H new ATOM 265 N HIS A 77 -7.039 -10.541 0.383 1.00 0.00 N ATOM 266 CA HIS A 77 -6.575 -11.914 0.541 1.00 0.00 C ATOM 267 C HIS A 77 -7.600 -12.901 -0.005 1.00 0.00 C ATOM 268 O HIS A 77 -7.246 -13.975 -0.491 1.00 0.00 O ATOM 269 CB HIS A 77 -6.295 -12.212 2.015 1.00 0.00 C ATOM 270 CG HIS A 77 -5.610 -13.524 2.240 1.00 0.00 C ATOM 271 ND1 HIS A 77 -4.329 -13.630 2.740 1.00 0.00 N ATOM 272 CD2 HIS A 77 -6.034 -14.794 2.030 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.995 -14.905 2.828 1.00 0.00 C ATOM 274 NE2 HIS A 77 -5.012 -15.631 2.404 1.00 0.00 N ATOM 0 H HIS A 77 -7.692 -10.231 1.103 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.652 -12.028 -0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.678 -11.414 2.428 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -7.236 -12.204 2.564 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -6.996 -15.092 1.641 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -3.051 -15.288 3.186 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -5.035 -16.650 2.361 1.00 0.00 H new ATOM 283 N GLY A 78 -8.874 -12.529 0.079 1.00 0.00 N ATOM 284 CA GLY A 78 -9.933 -13.392 -0.410 1.00 0.00 C ATOM 285 C GLY A 78 -10.875 -12.673 -1.356 1.00 0.00 C ATOM 286 O GLY A 78 -11.275 -13.225 -2.382 1.00 0.00 O ATOM 0 H GLY A 78 -9.191 -11.645 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -9.493 -14.248 -0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -10.500 -13.782 0.436 1.00 0.00 H new ATOM 290 N GLY A 79 -11.230 -11.441 -1.011 1.00 0.00 N ATOM 291 CA GLY A 79 -12.128 -10.666 -1.846 1.00 0.00 C ATOM 292 C GLY A 79 -12.270 -9.232 -1.373 1.00 0.00 C ATOM 293 O GLY A 79 -13.092 -8.936 -0.507 1.00 0.00 O ATOM 0 H GLY A 79 -10.912 -10.965 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.760 -10.672 -2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -13.109 -11.140 -1.856 1.00 0.00 H new ATOM 297 N GLY A 80 -11.465 -8.342 -1.943 1.00 0.00 N ATOM 298 CA GLY A 80 -11.519 -6.943 -1.561 1.00 0.00 C ATOM 299 C GLY A 80 -11.170 -6.725 -0.102 1.00 0.00 C ATOM 300 O GLY A 80 -10.705 -7.641 0.576 1.00 0.00 O ATOM 0 H GLY A 80 -10.777 -8.564 -2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.831 -6.373 -2.185 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.519 -6.556 -1.754 1.00 0.00 H new ATOM 304 N TRP A 81 -11.388 -5.506 0.378 1.00 0.00 N ATOM 305 CA TRP A 81 -11.086 -5.161 1.764 1.00 0.00 C ATOM 306 C TRP A 81 -12.073 -4.126 2.289 1.00 0.00 C ATOM 307 O TRP A 81 -13.011 -4.457 3.014 1.00 0.00 O ATOM 308 CB TRP A 81 -9.651 -4.633 1.887 1.00 0.00 C ATOM 309 CG TRP A 81 -9.126 -4.012 0.625 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.885 -4.646 -0.560 1.00 0.00 C ATOM 311 CD2 TRP A 81 -8.780 -2.637 0.421 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.415 -3.750 -1.488 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.340 -2.510 -0.910 1.00 0.00 C ATOM 314 CE3 TRP A 81 -8.802 -1.500 1.234 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -7.925 -1.292 -1.445 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -8.389 -0.293 0.703 1.00 0.00 C ATOM 317 CH2 TRP A 81 -7.957 -0.198 -0.625 1.00 0.00 C ATOM 0 H TRP A 81 -11.773 -4.738 -0.172 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.179 -6.065 2.366 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.612 -3.895 2.688 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.995 -5.454 2.178 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.041 -5.699 -0.741 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.163 -3.971 -2.451 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.136 -1.564 2.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -7.591 -1.215 -2.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -8.400 0.591 1.323 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -7.642 0.760 -1.011 1.00 0.00 H new ATOM 328 N GLY A 82 -11.855 -2.872 1.915 1.00 0.00 N ATOM 329 CA GLY A 82 -12.733 -1.801 2.352 1.00 0.00 C ATOM 330 C GLY A 82 -13.433 -1.115 1.194 1.00 0.00 C ATOM 331 O GLY A 82 -14.003 -0.036 1.359 1.00 0.00 O ATOM 0 H GLY A 82 -11.085 -2.576 1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.480 -2.204 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.154 -1.065 2.910 1.00 0.00 H new ATOM 335 N GLN A 83 -13.391 -1.739 0.019 1.00 0.00 N ATOM 336 CA GLN A 83 -14.028 -1.177 -1.167 1.00 0.00 C ATOM 337 C GLN A 83 -15.524 -1.479 -1.175 1.00 0.00 C ATOM 338 O GLN A 83 -15.972 -2.457 -0.575 1.00 0.00 O ATOM 339 CB GLN A 83 -13.374 -1.736 -2.432 1.00 0.00 C ATOM 340 CG GLN A 83 -13.602 -3.226 -2.628 1.00 0.00 C ATOM 341 CD GLN A 83 -12.800 -3.792 -3.783 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.591 -4.000 -3.671 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.468 -4.044 -4.902 1.00 0.00 N ATOM 0 H GLN A 83 -12.923 -2.632 -0.136 1.00 0.00 H new ATOM 0 HA GLN A 83 -13.896 -0.095 -1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -13.762 -1.201 -3.298 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -12.302 -1.543 -2.392 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.336 -3.754 -1.712 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.662 -3.407 -2.804 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.469 -3.857 -4.951 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.980 -4.425 -5.713 1.00 0.00 H new ATOM 352 N PRO A 84 -16.321 -0.641 -1.860 1.00 0.00 N ATOM 353 CA PRO A 84 -17.773 -0.825 -1.943 1.00 0.00 C ATOM 354 C PRO A 84 -18.153 -2.074 -2.731 1.00 0.00 C ATOM 355 O PRO A 84 -17.503 -2.419 -3.717 1.00 0.00 O ATOM 356 CB PRO A 84 -18.255 0.434 -2.671 1.00 0.00 C ATOM 357 CG PRO A 84 -17.069 0.908 -3.437 1.00 0.00 C ATOM 358 CD PRO A 84 -15.871 0.549 -2.604 1.00 0.00 C ATOM 0 HA PRO A 84 -18.222 -0.960 -0.959 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -19.091 0.212 -3.334 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -18.599 1.191 -1.966 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -17.021 0.432 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -17.118 1.983 -3.607 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -15.001 0.331 -3.223 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -15.590 1.361 -1.933 1.00 0.00 H new ATOM 366 N HIS A 85 -19.212 -2.745 -2.290 1.00 0.00 N ATOM 367 CA HIS A 85 -19.680 -3.956 -2.954 1.00 0.00 C ATOM 368 C HIS A 85 -20.829 -3.644 -3.907 1.00 0.00 C ATOM 369 O HIS A 85 -21.000 -4.310 -4.928 1.00 0.00 O ATOM 370 CB HIS A 85 -20.126 -4.991 -1.919 1.00 0.00 C ATOM 371 CG HIS A 85 -18.997 -5.564 -1.121 1.00 0.00 C ATOM 372 ND1 HIS A 85 -18.547 -6.858 -1.275 1.00 0.00 N ATOM 373 CD2 HIS A 85 -18.224 -5.011 -0.155 1.00 0.00 C ATOM 374 CE1 HIS A 85 -17.547 -7.077 -0.439 1.00 0.00 C ATOM 375 NE2 HIS A 85 -17.332 -5.973 0.250 1.00 0.00 N ATOM 0 H HIS A 85 -19.762 -2.471 -1.476 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.853 -4.366 -3.533 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.842 -4.528 -1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -20.648 -5.801 -2.429 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -18.296 -4.003 0.225 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.999 -8.002 -0.337 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.618 -5.853 0.968 1.00 0.00 H new ATOM 384 N GLY A 86 -21.614 -2.627 -3.566 1.00 0.00 N ATOM 385 CA GLY A 86 -22.738 -2.244 -4.400 1.00 0.00 C ATOM 386 C GLY A 86 -22.707 -0.775 -4.775 1.00 0.00 C ATOM 387 O GLY A 86 -22.994 -0.412 -5.916 1.00 0.00 O ATOM 0 H GLY A 86 -21.491 -2.061 -2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.736 -2.848 -5.308 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.668 -2.462 -3.874 1.00 0.00 H new ATOM 391 N GLY A 87 -22.359 0.072 -3.811 1.00 0.00 N ATOM 392 CA GLY A 87 -22.298 1.499 -4.066 1.00 0.00 C ATOM 393 C GLY A 87 -21.772 2.278 -2.877 1.00 0.00 C ATOM 394 O GLY A 87 -22.524 2.611 -1.961 1.00 0.00 O ATOM 0 H GLY A 87 -22.119 -0.204 -2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -21.659 1.684 -4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.293 1.862 -4.323 1.00 0.00 H new ATOM 398 N GLY A 88 -20.475 2.570 -2.890 1.00 0.00 N ATOM 399 CA GLY A 88 -19.870 3.312 -1.800 1.00 0.00 C ATOM 400 C GLY A 88 -20.016 2.608 -0.466 1.00 0.00 C ATOM 401 O GLY A 88 -20.417 1.445 -0.411 1.00 0.00 O ATOM 0 H GLY A 88 -19.832 2.306 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -18.812 3.465 -2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -20.329 4.299 -1.738 1.00 0.00 H new ATOM 405 N TRP A 89 -19.685 3.312 0.609 1.00 0.00 N ATOM 406 CA TRP A 89 -19.772 2.749 1.953 1.00 0.00 C ATOM 407 C TRP A 89 -20.110 3.831 2.971 1.00 0.00 C ATOM 408 O TRP A 89 -21.247 3.934 3.432 1.00 0.00 O ATOM 409 CB TRP A 89 -18.454 2.061 2.335 1.00 0.00 C ATOM 410 CG TRP A 89 -17.256 2.618 1.622 1.00 0.00 C ATOM 411 CD1 TRP A 89 -16.994 2.546 0.283 1.00 0.00 C ATOM 412 CD2 TRP A 89 -16.160 3.328 2.208 1.00 0.00 C ATOM 413 NE1 TRP A 89 -15.806 3.173 0.001 1.00 0.00 N ATOM 414 CE2 TRP A 89 -15.273 3.660 1.166 1.00 0.00 C ATOM 415 CE3 TRP A 89 -15.843 3.719 3.512 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -14.091 4.363 1.388 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -14.669 4.416 3.732 1.00 0.00 C ATOM 418 CH2 TRP A 89 -13.806 4.732 2.675 1.00 0.00 C ATOM 0 H TRP A 89 -19.353 4.276 0.577 1.00 0.00 H new ATOM 0 HA TRP A 89 -20.570 2.007 1.957 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -18.303 2.156 3.410 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -18.533 0.996 2.117 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -17.629 2.066 -0.447 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -15.388 3.262 -0.925 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -16.503 3.481 4.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -13.424 4.608 0.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -14.413 4.722 4.736 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -12.897 5.278 2.880 1.00 0.00 H new ATOM 429 N GLY A 90 -19.113 4.636 3.316 1.00 0.00 N ATOM 430 CA GLY A 90 -19.316 5.705 4.275 1.00 0.00 C ATOM 431 C GLY A 90 -19.190 7.080 3.648 1.00 0.00 C ATOM 432 O GLY A 90 -19.710 8.061 4.180 1.00 0.00 O ATOM 0 H GLY A 90 -18.164 4.567 2.947 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -20.304 5.603 4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -18.588 5.609 5.081 1.00 0.00 H new ATOM 436 N GLN A 91 -18.497 7.153 2.516 1.00 0.00 N ATOM 437 CA GLN A 91 -18.305 8.418 1.817 1.00 0.00 C ATOM 438 C GLN A 91 -19.641 8.997 1.363 1.00 0.00 C ATOM 439 O GLN A 91 -19.724 10.231 1.195 1.00 0.00 O ATOM 440 CB GLN A 91 -17.384 8.225 0.612 1.00 0.00 C ATOM 441 CG GLN A 91 -17.773 7.051 -0.270 1.00 0.00 C ATOM 442 CD GLN A 91 -17.582 7.341 -1.746 1.00 0.00 C ATOM 443 OE1 GLN A 91 -16.525 7.810 -2.167 1.00 0.00 O ATOM 444 NE2 GLN A 91 -18.609 7.065 -2.541 1.00 0.00 N ATOM 0 H GLN A 91 -18.059 6.351 2.063 1.00 0.00 H new ATOM 0 HA GLN A 91 -17.842 9.120 2.510 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -17.388 9.136 0.013 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -16.363 8.080 0.965 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -17.177 6.181 0.006 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -18.816 6.793 -0.086 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -19.467 6.677 -2.149 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -18.540 7.241 -3.543 1.00 0.00 H new