USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 139 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 18 SER OG : rot 94:sc= 1.24 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0198) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 173 N LEU A 13 -2.541 1.190 -3.147 1.00 0.80 N ATOM 174 CA LEU A 13 -2.625 -0.273 -3.084 1.00 0.75 C ATOM 175 C LEU A 13 -1.314 -0.943 -3.551 1.00 0.67 C ATOM 176 O LEU A 13 -0.836 -1.853 -2.868 1.00 0.63 O ATOM 177 CB LEU A 13 -3.812 -0.793 -3.917 1.00 0.84 C ATOM 178 CG LEU A 13 -4.467 -2.082 -3.400 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.512 -1.774 -2.334 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.092 -2.859 -4.549 1.00 1.20 C ATOM 0 HA LEU A 13 -2.785 -0.540 -2.039 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.572 -0.013 -3.962 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.470 -0.964 -4.938 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.691 -2.697 -2.945 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -5.961 -2.704 -1.985 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.037 -1.263 -1.496 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.286 -1.134 -2.758 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.552 -3.770 -4.165 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.852 -2.245 -5.033 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.321 -3.120 -5.274 1.00 1.20 H new ATOM 192 N PRO A 14 -0.694 -0.525 -4.712 1.00 0.71 N ATOM 193 CA PRO A 14 0.557 -1.137 -5.210 1.00 0.73 C ATOM 194 C PRO A 14 1.816 -0.644 -4.482 1.00 0.75 C ATOM 195 O PRO A 14 2.897 -1.217 -4.653 1.00 0.92 O ATOM 196 CB PRO A 14 0.609 -0.717 -6.691 1.00 0.85 C ATOM 197 CG PRO A 14 -0.666 0.018 -6.964 1.00 0.91 C ATOM 198 CD PRO A 14 -1.132 0.541 -5.640 1.00 0.81 C ATOM 0 HA PRO A 14 0.549 -2.215 -5.049 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.473 -0.082 -6.885 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.702 -1.588 -7.339 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.504 0.832 -7.670 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.411 -0.644 -7.406 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.678 1.502 -5.399 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.212 0.684 -5.616 1.00 0.81 H new ATOM 206 N ALA A 15 1.665 0.415 -3.667 1.00 0.67 N ATOM 207 CA ALA A 15 2.784 0.996 -2.910 1.00 0.73 C ATOM 208 C ALA A 15 3.219 0.094 -1.750 1.00 0.73 C ATOM 209 O ALA A 15 4.418 -0.088 -1.516 1.00 0.88 O ATOM 210 CB ALA A 15 2.408 2.380 -2.396 1.00 0.80 C ATOM 0 H ALA A 15 0.773 0.887 -3.517 1.00 0.67 H new ATOM 0 HA ALA A 15 3.632 1.084 -3.589 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.244 2.800 -1.837 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.172 3.029 -3.239 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.538 2.302 -1.744 1.00 0.80 H new ATOM 216 N LEU A 16 2.234 -0.481 -1.041 1.00 0.64 N ATOM 217 CA LEU A 16 2.496 -1.380 0.094 1.00 0.67 C ATOM 218 C LEU A 16 3.053 -2.727 -0.381 1.00 0.63 C ATOM 219 O LEU A 16 3.917 -3.315 0.278 1.00 0.76 O ATOM 220 CB LEU A 16 1.213 -1.605 0.908 1.00 0.75 C ATOM 221 CG LEU A 16 0.690 -0.383 1.677 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.214 0.471 0.795 1.00 1.20 C ATOM 223 CD2 LEU A 16 -0.052 -0.823 2.930 1.00 1.23 C ATOM 0 H LEU A 16 1.243 -0.338 -1.236 1.00 0.64 H new ATOM 0 HA LEU A 16 3.244 -0.904 0.728 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.430 -1.948 0.231 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.393 -2.410 1.620 1.00 0.75 H new ATOM 0 HG LEU A 16 1.546 0.224 1.973 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.571 1.330 1.363 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.347 0.818 -0.073 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.065 -0.123 0.463 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.416 0.055 3.464 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.896 -1.454 2.651 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.624 -1.385 3.575 1.00 1.23 H new ATOM 235 N ILE A 17 2.561 -3.187 -1.545 1.00 0.53 N ATOM 236 CA ILE A 17 2.990 -4.460 -2.153 1.00 0.52 C ATOM 237 C ILE A 17 4.429 -4.346 -2.692 1.00 0.53 C ATOM 238 O ILE A 17 5.228 -5.281 -2.554 1.00 0.63 O ATOM 239 CB ILE A 17 2.030 -4.908 -3.311 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.527 -4.654 -2.976 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.257 -6.380 -3.686 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.007 -5.292 -1.687 1.00 0.64 C ATOM 0 H ILE A 17 1.857 -2.689 -2.090 1.00 0.53 H new ATOM 0 HA ILE A 17 2.954 -5.217 -1.369 1.00 0.52 H new ATOM 0 HB ILE A 17 2.278 -4.288 -4.172 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.366 -3.578 -2.915 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.076 -5.020 -3.807 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.577 -6.660 -4.491 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.286 -6.517 -4.017 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.069 -7.010 -2.817 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.047 -5.047 -1.560 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.124 -6.374 -1.744 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.573 -4.910 -0.838 1.00 0.64 H new ATOM 254 N SER A 18 4.745 -3.184 -3.290 1.00 0.53 N ATOM 255 CA SER A 18 6.080 -2.917 -3.846 1.00 0.60 C ATOM 256 C SER A 18 7.115 -2.688 -2.738 1.00 0.59 C ATOM 257 O SER A 18 8.293 -3.024 -2.902 1.00 0.88 O ATOM 258 CB SER A 18 6.035 -1.701 -4.773 1.00 0.73 C ATOM 259 OG SER A 18 5.189 -1.937 -5.885 1.00 0.80 O ATOM 0 H SER A 18 4.088 -2.411 -3.400 1.00 0.53 H new ATOM 0 HA SER A 18 6.382 -3.796 -4.416 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.680 -0.832 -4.220 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.041 -1.468 -5.121 1.00 0.73 H new ATOM 0 HG SER A 18 4.291 -1.596 -5.691 1.00 0.80 H new ATOM 265 N TRP A 19 6.656 -2.127 -1.606 1.00 0.49 N ATOM 266 CA TRP A 19 7.523 -1.856 -0.450 1.00 0.54 C ATOM 267 C TRP A 19 7.862 -3.144 0.309 1.00 0.50 C ATOM 268 O TRP A 19 8.993 -3.310 0.780 1.00 0.59 O ATOM 269 CB TRP A 19 6.857 -0.848 0.491 1.00 0.68 C ATOM 270 CG TRP A 19 7.286 0.573 0.247 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.871 1.400 -0.760 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.215 1.341 1.019 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.491 2.629 -0.659 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.323 2.631 0.433 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.996 1.093 2.172 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.147 3.663 0.925 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.822 2.091 2.672 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.905 3.380 2.060 1.00 1.24 C ATOM 0 H TRP A 19 5.684 -1.852 -1.468 1.00 0.49 H new ATOM 0 HA TRP A 19 8.454 -1.431 -0.825 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.775 -0.917 0.378 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.088 -1.117 1.522 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.159 1.130 -1.526 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.353 3.413 -1.296 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.950 0.131 2.661 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.189 4.629 0.444 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.419 1.887 3.549 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.555 4.135 2.477 1.00 1.24 H new ATOM 289 N ILE A 20 6.878 -4.059 0.408 1.00 0.52 N ATOM 290 CA ILE A 20 7.074 -5.349 1.097 1.00 0.56 C ATOM 291 C ILE A 20 7.901 -6.321 0.239 1.00 0.59 C ATOM 292 O ILE A 20 8.677 -7.118 0.772 1.00 0.75 O ATOM 293 CB ILE A 20 5.732 -6.027 1.521 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.760 -6.197 0.339 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.066 -5.239 2.642 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.778 -7.585 -0.264 1.00 1.33 C ATOM 0 H ILE A 20 5.943 -3.929 0.021 1.00 0.52 H new ATOM 0 HA ILE A 20 7.624 -5.117 2.009 1.00 0.56 H new ATOM 0 HB ILE A 20 5.981 -7.025 1.881 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.749 -5.969 0.675 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.010 -5.471 -0.434 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.133 -5.726 2.924 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.731 -5.201 3.505 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.857 -4.225 2.300 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.069 -7.632 -1.091 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.779 -7.809 -0.631 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.498 -8.315 0.495 1.00 1.33 H new ATOM 308 N LYS A 21 7.726 -6.232 -1.093 1.00 0.54 N ATOM 309 CA LYS A 21 8.458 -7.082 -2.047 1.00 0.66 C ATOM 310 C LYS A 21 9.914 -6.628 -2.195 1.00 0.60 C ATOM 311 O LYS A 21 10.814 -7.457 -2.366 1.00 0.70 O ATOM 312 CB LYS A 21 7.772 -7.070 -3.416 1.00 0.79 C ATOM 313 CG LYS A 21 6.526 -7.939 -3.485 1.00 1.01 C ATOM 314 CD LYS A 21 5.971 -8.008 -4.899 1.00 1.03 C ATOM 315 CE LYS A 21 4.805 -8.978 -4.992 1.00 1.13 C ATOM 316 NZ LYS A 21 4.219 -9.014 -6.361 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.080 -5.576 -1.533 1.00 0.54 H new ATOM 0 HA LYS A 21 8.452 -8.098 -1.652 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.503 -6.044 -3.668 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.482 -7.408 -4.171 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.763 -8.944 -3.137 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.765 -7.540 -2.814 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.646 -7.016 -5.213 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.759 -8.317 -5.586 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.141 -9.977 -4.715 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.036 -8.690 -4.275 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.427 -9.687 -6.382 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.875 -8.066 -6.616 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.946 -9.313 -7.042 1.00 1.58 H new ATOM 330 N ARG A 22 10.131 -5.303 -2.117 1.00 0.56 N ATOM 331 CA ARG A 22 11.475 -4.717 -2.225 1.00 0.56 C ATOM 332 C ARG A 22 12.254 -4.855 -0.911 1.00 0.52 C ATOM 333 O ARG A 22 13.487 -4.930 -0.922 1.00 0.66 O ATOM 334 CB ARG A 22 11.386 -3.242 -2.626 1.00 0.63 C ATOM 335 CG ARG A 22 11.112 -3.028 -4.107 1.00 0.92 C ATOM 336 CD ARG A 22 11.134 -1.553 -4.470 1.00 1.04 C ATOM 337 NE ARG A 22 10.897 -1.335 -5.902 1.00 1.25 N ATOM 338 CZ ARG A 22 11.144 -0.189 -6.553 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.640 0.871 -5.917 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.892 -0.105 -7.852 1.00 2.06 N ATOM 0 H ARG A 22 9.389 -4.617 -1.979 1.00 0.56 H new ATOM 0 HA ARG A 22 12.012 -5.266 -2.998 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.596 -2.764 -2.046 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.320 -2.746 -2.363 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.858 -3.560 -4.697 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.141 -3.452 -4.364 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.374 -1.026 -3.893 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.098 -1.126 -4.193 1.00 1.04 H new ATOM 0 HE ARG A 22 10.516 -2.112 -6.442 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.838 0.819 -4.918 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.821 1.734 -6.429 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.512 -0.910 -8.351 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.078 0.764 -8.352 1.00 2.06 H new ATOM 354 N LYS A 23 11.522 -4.895 0.215 1.00 0.54 N ATOM 355 CA LYS A 23 12.130 -5.042 1.543 1.00 0.58 C ATOM 356 C LYS A 23 12.359 -6.516 1.901 1.00 0.55 C ATOM 357 O LYS A 23 13.161 -6.824 2.787 1.00 0.59 O ATOM 358 CB LYS A 23 11.257 -4.377 2.609 1.00 0.76 C ATOM 359 CG LYS A 23 11.470 -2.876 2.714 1.00 0.87 C ATOM 360 CD LYS A 23 10.649 -2.272 3.843 1.00 0.92 C ATOM 361 CE LYS A 23 11.068 -0.839 4.137 1.00 1.04 C ATOM 362 NZ LYS A 23 12.360 -0.772 4.878 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.504 -4.827 0.229 1.00 0.54 H new ATOM 0 HA LYS A 23 13.101 -4.547 1.513 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.209 -4.573 2.383 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.466 -4.835 3.576 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.527 -2.669 2.881 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.197 -2.402 1.771 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.592 -2.295 3.578 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.765 -2.877 4.742 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.159 -0.289 3.200 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.290 -0.347 4.721 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.564 0.216 5.131 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.294 -1.344 5.744 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.124 -1.141 4.277 1.00 1.28 H new ATOM 376 N ARG A 24 11.648 -7.416 1.204 1.00 0.60 N ATOM 377 CA ARG A 24 11.774 -8.860 1.428 1.00 0.70 C ATOM 378 C ARG A 24 12.804 -9.475 0.471 1.00 0.66 C ATOM 379 O ARG A 24 13.478 -10.448 0.822 1.00 0.76 O ATOM 380 CB ARG A 24 10.414 -9.546 1.247 1.00 0.89 C ATOM 381 CG ARG A 24 10.226 -10.787 2.108 1.00 1.36 C ATOM 382 CD ARG A 24 8.885 -11.450 1.839 1.00 1.41 C ATOM 383 NE ARG A 24 8.696 -12.656 2.652 1.00 1.42 N ATOM 384 CZ ARG A 24 7.682 -13.523 2.509 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.743 -13.337 1.582 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.610 -14.583 3.302 1.00 1.78 N ATOM 0 H ARG A 24 10.977 -7.165 0.478 1.00 0.60 H new ATOM 0 HA ARG A 24 12.118 -9.016 2.450 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.625 -8.832 1.480 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.295 -9.822 0.199 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.030 -11.495 1.909 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.294 -10.515 3.161 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.082 -10.743 2.048 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.814 -11.710 0.783 1.00 1.41 H new ATOM 0 HE ARG A 24 9.385 -12.850 3.379 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.788 -12.525 0.966 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.979 -14.007 1.488 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.323 -14.736 4.015 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.842 -15.246 3.199 1.00 1.78 H new ATOM 400 N GLN A 25 12.914 -8.896 -0.734 1.00 0.59 N ATOM 401 CA GLN A 25 13.858 -9.371 -1.752 1.00 0.62 C ATOM 402 C GLN A 25 15.220 -8.682 -1.616 1.00 0.58 C ATOM 403 O GLN A 25 16.262 -9.329 -1.756 1.00 0.68 O ATOM 404 CB GLN A 25 13.294 -9.139 -3.159 1.00 0.70 C ATOM 405 CG GLN A 25 12.148 -10.076 -3.528 1.00 1.11 C ATOM 406 CD GLN A 25 11.607 -9.847 -4.932 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.344 -9.493 -5.857 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.305 -10.048 -5.098 1.00 1.28 N ATOM 0 H GLN A 25 12.356 -8.094 -1.027 1.00 0.59 H new ATOM 0 HA GLN A 25 13.999 -10.440 -1.596 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.947 -8.109 -3.235 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.097 -9.259 -3.886 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.490 -11.107 -3.442 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.338 -9.948 -2.809 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.729 -10.340 -4.308 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.881 -9.910 -6.015 1.00 1.28 H new ATOM 417 N GLN A 26 15.197 -7.371 -1.344 1.00 0.55 N ATOM 418 CA GLN A 26 16.423 -6.584 -1.185 1.00 0.64 C ATOM 419 C GLN A 26 16.627 -6.172 0.276 1.00 0.76 C ATOM 420 O GLN A 26 17.700 -6.369 0.846 1.00 0.87 O ATOM 421 CB GLN A 26 16.394 -5.346 -2.091 1.00 0.78 C ATOM 422 CG GLN A 26 16.583 -5.661 -3.568 1.00 0.82 C ATOM 423 CD GLN A 26 16.571 -4.418 -4.435 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.520 -3.989 -4.912 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.744 -3.833 -4.644 1.00 1.13 N ATOM 0 H GLN A 26 14.338 -6.833 -1.229 1.00 0.55 H new ATOM 0 HA GLN A 26 17.264 -7.211 -1.482 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.442 -4.832 -1.958 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.176 -4.656 -1.773 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.528 -6.186 -3.706 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.792 -6.336 -3.896 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.590 -4.223 -4.229 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.800 -2.993 -5.220 1.00 1.13 H new