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=-0.00252 X(o=-0.0025,f=0) USER MOD Single : A 77 HIS : no HD1:sc= 0.00115 K(o=0.0011,f=-1.4) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.072) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 2.208 -9.345 0.197 1.00 0.00 N ATOM 197 CA GLY A 72 1.531 -8.226 -0.431 1.00 0.00 C ATOM 198 C GLY A 72 1.743 -6.924 0.315 1.00 0.00 C ATOM 199 O GLY A 72 2.735 -6.762 1.027 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.890 -8.117 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.463 -8.438 -0.489 1.00 0.00 H new ATOM 203 N TRP A 73 0.814 -5.991 0.143 1.00 0.00 N ATOM 204 CA TRP A 73 0.903 -4.688 0.796 1.00 0.00 C ATOM 205 C TRP A 73 -0.486 -4.154 1.124 1.00 0.00 C ATOM 206 O TRP A 73 -0.931 -4.211 2.271 1.00 0.00 O ATOM 207 CB TRP A 73 1.651 -3.690 -0.098 1.00 0.00 C ATOM 208 CG TRP A 73 1.571 -4.016 -1.562 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.102 -5.107 -2.186 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.922 -3.247 -2.580 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.820 -5.068 -3.527 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.097 -3.935 -3.796 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.209 -2.045 -2.583 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.586 -3.460 -5.001 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.299 -1.574 -3.780 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.108 -2.281 -4.974 1.00 0.00 C ATOM 0 H TRP A 73 -0.011 -6.112 -0.444 1.00 0.00 H new ATOM 0 HA TRP A 73 1.457 -4.812 1.726 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.244 -2.692 0.066 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.698 -3.660 0.202 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.663 -5.888 -1.695 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.102 -5.768 -4.213 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.057 -1.494 -1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.732 -4.002 -5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.852 -0.646 -3.794 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.517 -1.887 -5.893 1.00 0.00 H new ATOM 227 N GLY A 74 -1.166 -3.639 0.109 1.00 0.00 N ATOM 228 CA GLY A 74 -2.500 -3.103 0.300 1.00 0.00 C ATOM 229 C GLY A 74 -3.582 -4.056 -0.171 1.00 0.00 C ATOM 230 O GLY A 74 -4.739 -3.935 0.229 1.00 0.00 O ATOM 0 H GLY A 74 -0.816 -3.583 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.651 -2.881 1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.590 -2.161 -0.240 1.00 0.00 H new ATOM 234 N GLN A 75 -3.206 -5.004 -1.024 1.00 0.00 N ATOM 235 CA GLN A 75 -4.155 -5.980 -1.548 1.00 0.00 C ATOM 236 C GLN A 75 -4.798 -6.777 -0.415 1.00 0.00 C ATOM 237 O GLN A 75 -4.213 -6.931 0.656 1.00 0.00 O ATOM 238 CB GLN A 75 -3.456 -6.928 -2.525 1.00 0.00 C ATOM 239 CG GLN A 75 -2.421 -7.826 -1.869 1.00 0.00 C ATOM 240 CD GLN A 75 -1.456 -8.433 -2.869 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.480 -9.637 -3.119 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.601 -7.597 -3.448 1.00 0.00 N ATOM 0 H GLN A 75 -2.252 -5.117 -1.367 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.940 -5.440 -2.077 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.206 -7.550 -3.014 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.972 -6.340 -3.305 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.860 -7.250 -1.133 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.929 -8.625 -1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.617 -6.605 -3.210 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.071 -7.947 -4.131 1.00 0.00 H new ATOM 251 N PRO A 76 -6.017 -7.299 -0.640 1.00 0.00 N ATOM 252 CA PRO A 76 -6.737 -8.083 0.368 1.00 0.00 C ATOM 253 C PRO A 76 -6.048 -9.410 0.671 1.00 0.00 C ATOM 254 O PRO A 76 -5.328 -9.952 -0.168 1.00 0.00 O ATOM 255 CB PRO A 76 -8.106 -8.328 -0.274 1.00 0.00 C ATOM 256 CG PRO A 76 -7.872 -8.191 -1.738 1.00 0.00 C ATOM 257 CD PRO A 76 -6.786 -7.164 -1.890 1.00 0.00 C ATOM 0 HA PRO A 76 -6.789 -7.562 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.487 -9.318 -0.026 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.842 -7.606 0.078 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.572 -9.143 -2.176 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.781 -7.876 -2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.168 -7.359 -2.766 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.195 -6.160 -2.005 1.00 0.00 H new ATOM 265 N HIS A 77 -6.274 -9.926 1.873 1.00 0.00 N ATOM 266 CA HIS A 77 -5.675 -11.189 2.290 1.00 0.00 C ATOM 267 C HIS A 77 -6.731 -12.287 2.383 1.00 0.00 C ATOM 268 O HIS A 77 -6.439 -13.463 2.170 1.00 0.00 O ATOM 269 CB HIS A 77 -4.972 -11.026 3.638 1.00 0.00 C ATOM 270 CG HIS A 77 -5.795 -10.303 4.658 1.00 0.00 C ATOM 271 ND1 HIS A 77 -5.966 -8.935 4.656 1.00 0.00 N ATOM 272 CD2 HIS A 77 -6.498 -10.767 5.719 1.00 0.00 C ATOM 273 CE1 HIS A 77 -6.738 -8.588 5.671 1.00 0.00 C ATOM 274 NE2 HIS A 77 -7.074 -9.681 6.331 1.00 0.00 N ATOM 0 H HIS A 77 -6.868 -9.489 2.577 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.940 -11.478 1.539 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.712 -12.011 4.025 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.037 -10.486 3.488 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -6.589 -11.798 6.026 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -7.042 -7.582 5.918 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.666 -9.713 7.161 1.00 0.00 H new ATOM 283 N GLY A 78 -7.960 -11.893 2.704 1.00 0.00 N ATOM 284 CA GLY A 78 -9.040 -12.855 2.820 1.00 0.00 C ATOM 285 C GLY A 78 -10.289 -12.419 2.079 1.00 0.00 C ATOM 286 O GLY A 78 -11.400 -12.806 2.440 1.00 0.00 O ATOM 0 H GLY A 78 -8.226 -10.925 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.708 -13.818 2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.279 -13.002 3.873 1.00 0.00 H new ATOM 290 N GLY A 79 -10.106 -11.613 1.037 1.00 0.00 N ATOM 291 CA GLY A 79 -11.236 -11.140 0.260 1.00 0.00 C ATOM 292 C GLY A 79 -11.580 -9.694 0.555 1.00 0.00 C ATOM 293 O GLY A 79 -12.288 -9.401 1.518 1.00 0.00 O ATOM 0 H GLY A 79 -9.196 -11.280 0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.013 -11.248 -0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.104 -11.766 0.469 1.00 0.00 H new ATOM 297 N GLY A 80 -11.078 -8.786 -0.276 1.00 0.00 N ATOM 298 CA GLY A 80 -11.347 -7.373 -0.084 1.00 0.00 C ATOM 299 C GLY A 80 -10.879 -6.869 1.266 1.00 0.00 C ATOM 300 O GLY A 80 -10.184 -7.577 1.996 1.00 0.00 O ATOM 0 H GLY A 80 -10.489 -9.004 -1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.854 -6.803 -0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.418 -7.194 -0.183 1.00 0.00 H new ATOM 304 N TRP A 81 -11.254 -5.638 1.596 1.00 0.00 N ATOM 305 CA TRP A 81 -10.863 -5.030 2.863 1.00 0.00 C ATOM 306 C TRP A 81 -11.955 -4.094 3.372 1.00 0.00 C ATOM 307 O TRP A 81 -12.708 -4.438 4.283 1.00 0.00 O ATOM 308 CB TRP A 81 -9.544 -4.262 2.707 1.00 0.00 C ATOM 309 CG TRP A 81 -9.292 -3.777 1.309 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.073 -4.546 0.202 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.233 -2.415 0.869 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.889 -3.748 -0.899 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.979 -2.436 -0.516 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.372 -1.181 1.510 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.861 -1.270 -1.269 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.254 -0.024 0.762 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.001 -0.076 -0.615 1.00 0.00 C ATOM 0 H TRP A 81 -11.829 -5.040 1.003 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.721 -5.828 3.592 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.549 -3.407 3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.720 -4.906 3.013 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.048 -5.626 0.194 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.714 -4.078 -1.848 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.568 -1.132 2.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.666 -1.307 -2.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.359 0.935 1.247 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -8.915 0.845 -1.172 1.00 0.00 H new ATOM 328 N GLY A 82 -12.030 -2.913 2.776 1.00 0.00 N ATOM 329 CA GLY A 82 -13.032 -1.940 3.174 1.00 0.00 C ATOM 330 C GLY A 82 -14.177 -1.847 2.185 1.00 0.00 C ATOM 331 O GLY A 82 -15.265 -1.385 2.529 1.00 0.00 O ATOM 0 H GLY A 82 -11.414 -2.609 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.424 -2.208 4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.563 -0.961 3.275 1.00 0.00 H new ATOM 335 N GLN A 83 -13.934 -2.288 0.953 1.00 0.00 N ATOM 336 CA GLN A 83 -14.956 -2.251 -0.087 1.00 0.00 C ATOM 337 C GLN A 83 -16.187 -3.055 0.329 1.00 0.00 C ATOM 338 O GLN A 83 -16.089 -3.984 1.129 1.00 0.00 O ATOM 339 CB GLN A 83 -14.394 -2.799 -1.400 1.00 0.00 C ATOM 340 CG GLN A 83 -13.989 -4.262 -1.325 1.00 0.00 C ATOM 341 CD GLN A 83 -13.175 -4.703 -2.526 1.00 0.00 C ATOM 342 OE1 GLN A 83 -13.712 -5.251 -3.488 1.00 0.00 O ATOM 343 NE2 GLN A 83 -11.869 -4.466 -2.474 1.00 0.00 N ATOM 0 H GLN A 83 -13.039 -2.674 0.652 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.255 -1.213 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.141 -2.677 -2.184 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.527 -2.205 -1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.410 -4.429 -0.417 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.884 -4.880 -1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -11.466 -4.009 -1.656 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -11.269 -4.741 -3.252 1.00 0.00 H new ATOM 352 N PRO A 84 -17.365 -2.704 -0.213 1.00 0.00 N ATOM 353 CA PRO A 84 -18.618 -3.396 0.105 1.00 0.00 C ATOM 354 C PRO A 84 -18.569 -4.877 -0.252 1.00 0.00 C ATOM 355 O PRO A 84 -17.737 -5.307 -1.052 1.00 0.00 O ATOM 356 CB PRO A 84 -19.667 -2.678 -0.754 1.00 0.00 C ATOM 357 CG PRO A 84 -18.891 -1.955 -1.801 1.00 0.00 C ATOM 358 CD PRO A 84 -17.572 -1.609 -1.174 1.00 0.00 C ATOM 0 HA PRO A 84 -18.832 -3.362 1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.363 -3.388 -1.201 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.259 -1.986 -0.155 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.752 -2.579 -2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.416 -1.057 -2.125 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.773 -1.565 -1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.603 -0.638 -0.679 1.00 0.00 H new ATOM 366 N HIS A 85 -19.469 -5.653 0.343 1.00 0.00 N ATOM 367 CA HIS A 85 -19.532 -7.087 0.087 1.00 0.00 C ATOM 368 C HIS A 85 -20.823 -7.452 -0.640 1.00 0.00 C ATOM 369 O HIS A 85 -20.857 -8.401 -1.423 1.00 0.00 O ATOM 370 CB HIS A 85 -19.434 -7.865 1.400 1.00 0.00 C ATOM 371 CG HIS A 85 -20.329 -7.335 2.478 1.00 0.00 C ATOM 372 ND1 HIS A 85 -19.873 -6.546 3.513 1.00 0.00 N ATOM 373 CD2 HIS A 85 -21.659 -7.485 2.679 1.00 0.00 C ATOM 374 CE1 HIS A 85 -20.885 -6.233 4.304 1.00 0.00 C ATOM 375 NE2 HIS A 85 -21.979 -6.790 3.820 1.00 0.00 N ATOM 0 H HIS A 85 -20.165 -5.312 1.006 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.689 -7.356 -0.549 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.683 -8.910 1.213 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -18.402 -7.841 1.751 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -22.341 -8.046 2.058 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.826 -5.625 5.195 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -22.911 -6.716 4.227 1.00 0.00 H new ATOM 384 N GLY A 86 -21.882 -6.693 -0.376 1.00 0.00 N ATOM 385 CA GLY A 86 -23.159 -6.953 -1.015 1.00 0.00 C ATOM 386 C GLY A 86 -23.614 -5.807 -1.899 1.00 0.00 C ATOM 387 O GLY A 86 -24.801 -5.685 -2.205 1.00 0.00 O ATOM 0 H GLY A 86 -21.879 -5.903 0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -23.083 -7.861 -1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.913 -7.138 -0.250 1.00 0.00 H new ATOM 391 N GLY A 87 -22.671 -4.966 -2.314 1.00 0.00 N ATOM 392 CA GLY A 87 -23.005 -3.840 -3.166 1.00 0.00 C ATOM 393 C GLY A 87 -23.054 -2.522 -2.413 1.00 0.00 C ATOM 394 O GLY A 87 -23.495 -1.510 -2.956 1.00 0.00 O ATOM 0 H GLY A 87 -21.682 -5.045 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.270 -3.767 -3.968 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.972 -4.020 -3.635 1.00 0.00 H new ATOM 398 N GLY A 88 -22.602 -2.530 -1.162 1.00 0.00 N ATOM 399 CA GLY A 88 -22.610 -1.317 -0.365 1.00 0.00 C ATOM 400 C GLY A 88 -22.488 -1.594 1.120 1.00 0.00 C ATOM 401 O GLY A 88 -22.211 -2.721 1.531 1.00 0.00 O ATOM 0 H GLY A 88 -22.231 -3.353 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.788 -0.675 -0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.533 -0.769 -0.554 1.00 0.00 H new ATOM 405 N TRP A 89 -22.679 -0.554 1.922 1.00 0.00 N ATOM 406 CA TRP A 89 -22.577 -0.669 3.372 1.00 0.00 C ATOM 407 C TRP A 89 -23.483 0.347 4.054 1.00 0.00 C ATOM 408 O TRP A 89 -24.392 -0.009 4.803 1.00 0.00 O ATOM 409 CB TRP A 89 -21.125 -0.447 3.813 1.00 0.00 C ATOM 410 CG TRP A 89 -20.393 0.534 2.945 1.00 0.00 C ATOM 411 CD1 TRP A 89 -20.092 0.387 1.623 1.00 0.00 C ATOM 412 CD2 TRP A 89 -19.879 1.813 3.333 1.00 0.00 C ATOM 413 NE1 TRP A 89 -19.433 1.495 1.159 1.00 0.00 N ATOM 414 CE2 TRP A 89 -19.284 2.386 2.192 1.00 0.00 C ATOM 415 CE3 TRP A 89 -19.866 2.531 4.531 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -18.682 3.641 2.216 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -19.266 3.776 4.555 1.00 0.00 C ATOM 418 CH2 TRP A 89 -18.682 4.320 3.404 1.00 0.00 C ATOM 0 H TRP A 89 -22.907 0.384 1.591 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.894 -1.671 3.663 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -21.114 -0.091 4.843 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -20.597 -1.400 3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.338 -0.479 1.027 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -19.107 1.635 0.203 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -20.317 2.121 5.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -18.232 4.063 1.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -19.247 4.339 5.477 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -18.222 5.296 3.455 1.00 0.00 H new ATOM 429 N GLY A 90 -23.223 1.614 3.773 1.00 0.00 N ATOM 430 CA GLY A 90 -24.008 2.691 4.343 1.00 0.00 C ATOM 431 C GLY A 90 -24.001 3.914 3.452 1.00 0.00 C ATOM 432 O GLY A 90 -25.044 4.522 3.209 1.00 0.00 O ATOM 0 H GLY A 90 -22.473 1.919 3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -25.034 2.355 4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -23.611 2.952 5.324 1.00 0.00 H new ATOM 436 N GLN A 91 -22.818 4.265 2.954 1.00 0.00 N ATOM 437 CA GLN A 91 -22.657 5.414 2.067 1.00 0.00 C ATOM 438 C GLN A 91 -23.435 6.626 2.579 1.00 0.00 C ATOM 439 O GLN A 91 -23.659 6.709 3.804 1.00 0.00 O ATOM 440 CB GLN A 91 -23.117 5.057 0.649 1.00 0.00 C ATOM 441 CG GLN A 91 -22.956 3.583 0.303 1.00 0.00 C ATOM 442 CD GLN A 91 -23.597 3.223 -1.023 1.00 0.00 C ATOM 443 OE1 GLN A 91 -22.956 3.283 -2.073 1.00 0.00 O ATOM 444 NE2 GLN A 91 -24.870 2.846 -0.982 1.00 0.00 N ATOM 0 H GLN A 91 -21.951 3.766 3.152 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.599 5.675 2.047 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -24.165 5.335 0.537 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -22.551 5.653 -0.067 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -21.895 3.335 0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -23.400 2.977 1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -25.363 2.811 -0.090 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -25.355 2.592 -1.843 1.00 0.00 H new