USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=1 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 84:sc= 1.25 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 173 N LEU A 13 -2.520 1.194 -3.177 1.00 0.80 N ATOM 174 CA LEU A 13 -2.594 -0.270 -3.109 1.00 0.75 C ATOM 175 C LEU A 13 -1.276 -0.936 -3.564 1.00 0.67 C ATOM 176 O LEU A 13 -0.797 -1.839 -2.871 1.00 0.63 O ATOM 177 CB LEU A 13 -3.771 -0.802 -3.948 1.00 0.84 C ATOM 178 CG LEU A 13 -4.429 -2.085 -3.421 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.511 -1.762 -2.398 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.007 -2.897 -4.571 1.00 1.20 C ATOM 0 HA LEU A 13 -2.758 -0.531 -2.064 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.531 -0.023 -4.011 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.418 -0.985 -4.963 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.663 -2.681 -2.925 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -5.962 -2.688 -2.040 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.069 -1.225 -1.558 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.277 -1.141 -2.863 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.470 -3.803 -4.180 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.757 -2.304 -5.095 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.209 -3.167 -5.263 1.00 1.20 H new ATOM 192 N PRO A 14 -0.651 -0.523 -4.724 1.00 0.71 N ATOM 193 CA PRO A 14 0.605 -1.135 -5.210 1.00 0.73 C ATOM 194 C PRO A 14 1.859 -0.634 -4.477 1.00 0.75 C ATOM 195 O PRO A 14 2.943 -1.207 -4.638 1.00 0.92 O ATOM 196 CB PRO A 14 0.667 -0.722 -6.694 1.00 0.85 C ATOM 197 CG PRO A 14 -0.608 0.008 -6.980 1.00 0.91 C ATOM 198 CD PRO A 14 -1.087 0.536 -5.662 1.00 0.81 C ATOM 0 HA PRO A 14 0.597 -2.212 -5.042 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.531 -0.085 -6.885 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.767 -1.596 -7.337 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.442 0.820 -7.688 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.347 -0.658 -7.425 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.640 1.501 -5.423 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.168 0.673 -5.647 1.00 0.81 H new ATOM 206 N ALA A 15 1.700 0.426 -3.667 1.00 0.67 N ATOM 207 CA ALA A 15 2.812 1.018 -2.907 1.00 0.73 C ATOM 208 C ALA A 15 3.264 0.115 -1.753 1.00 0.73 C ATOM 209 O ALA A 15 4.467 -0.063 -1.533 1.00 0.88 O ATOM 210 CB ALA A 15 2.418 2.392 -2.382 1.00 0.80 C ATOM 0 H ALA A 15 0.805 0.893 -3.522 1.00 0.67 H new ATOM 0 HA ALA A 15 3.656 1.122 -3.588 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.249 2.819 -1.821 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.172 3.045 -3.220 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.551 2.297 -1.729 1.00 0.80 H new ATOM 216 N LEU A 16 2.289 -0.466 -1.034 1.00 0.64 N ATOM 217 CA LEU A 16 2.569 -1.361 0.098 1.00 0.67 C ATOM 218 C LEU A 16 3.120 -2.709 -0.378 1.00 0.63 C ATOM 219 O LEU A 16 3.992 -3.293 0.274 1.00 0.76 O ATOM 220 CB LEU A 16 1.299 -1.582 0.931 1.00 0.75 C ATOM 221 CG LEU A 16 0.799 -0.358 1.708 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.147 0.479 0.855 1.00 1.20 C ATOM 223 CD2 LEU A 16 0.115 -0.791 2.997 1.00 1.23 C ATOM 0 H LEU A 16 1.295 -0.330 -1.219 1.00 0.64 H new ATOM 0 HA LEU A 16 3.327 -0.883 0.718 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.503 -1.919 0.266 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.486 -2.389 1.639 1.00 0.75 H new ATOM 0 HG LEU A 16 1.660 0.260 1.962 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.488 1.341 1.429 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.375 0.821 -0.039 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.006 -0.126 0.564 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.234 0.089 3.537 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.734 -1.432 2.761 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.823 -1.340 3.618 1.00 1.23 H new ATOM 235 N ILE A 17 2.615 -3.178 -1.534 1.00 0.53 N ATOM 236 CA ILE A 17 3.042 -4.455 -2.136 1.00 0.52 C ATOM 237 C ILE A 17 4.479 -4.341 -2.678 1.00 0.53 C ATOM 238 O ILE A 17 5.276 -5.278 -2.549 1.00 0.63 O ATOM 239 CB ILE A 17 2.080 -4.913 -3.288 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.580 -4.640 -2.957 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.295 -6.393 -3.636 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.054 -5.250 -1.657 1.00 0.64 C ATOM 0 H ILE A 17 1.904 -2.686 -2.074 1.00 0.53 H new ATOM 0 HA ILE A 17 3.007 -5.208 -1.348 1.00 0.52 H new ATOM 0 HB ILE A 17 2.333 -4.310 -4.160 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.429 -3.561 -2.915 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.027 -5.015 -3.781 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.614 -6.681 -4.437 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.324 -6.544 -3.962 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.099 -7.006 -2.756 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -0.998 -4.993 -1.534 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.161 -6.334 -1.694 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.624 -4.858 -0.815 1.00 0.64 H new ATOM 254 N SER A 18 4.795 -3.174 -3.267 1.00 0.53 N ATOM 255 CA SER A 18 6.129 -2.902 -3.823 1.00 0.60 C ATOM 256 C SER A 18 7.165 -2.685 -2.712 1.00 0.59 C ATOM 257 O SER A 18 8.338 -3.040 -2.873 1.00 0.88 O ATOM 258 CB SER A 18 6.084 -1.676 -4.738 1.00 0.73 C ATOM 259 OG SER A 18 5.242 -1.903 -5.855 1.00 0.80 O ATOM 0 H SER A 18 4.138 -2.400 -3.370 1.00 0.53 H new ATOM 0 HA SER A 18 6.430 -3.774 -4.404 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.725 -0.813 -4.177 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.091 -1.437 -5.080 1.00 0.73 H new ATOM 0 HG SER A 18 4.312 -1.716 -5.607 1.00 0.80 H new ATOM 265 N TRP A 19 6.712 -2.114 -1.581 1.00 0.49 N ATOM 266 CA TRP A 19 7.580 -1.853 -0.424 1.00 0.54 C ATOM 267 C TRP A 19 7.919 -3.146 0.328 1.00 0.50 C ATOM 268 O TRP A 19 9.054 -3.321 0.789 1.00 0.59 O ATOM 269 CB TRP A 19 6.916 -0.850 0.525 1.00 0.68 C ATOM 270 CG TRP A 19 7.343 0.573 0.287 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.918 1.408 -0.711 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.281 1.336 1.053 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.540 2.635 -0.608 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.385 2.629 0.475 1.00 0.90 C ATOM 275 CE3 TRP A 19 9.074 1.079 2.196 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.216 3.657 0.964 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.906 2.073 2.693 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.985 3.365 2.088 1.00 1.24 C ATOM 0 H TRP A 19 5.743 -1.824 -1.446 1.00 0.49 H new ATOM 0 HA TRP A 19 8.512 -1.428 -0.798 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.834 -0.920 0.415 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.151 -1.124 1.553 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.198 1.144 -1.471 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.395 3.424 -1.238 1.00 1.09 H new ATOM 0 HE3 TRP A 19 9.032 0.114 2.680 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.255 4.626 0.489 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.511 1.864 3.563 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.641 4.116 2.503 1.00 1.24 H new ATOM 289 N ILE A 20 6.931 -4.056 0.431 1.00 0.52 N ATOM 290 CA ILE A 20 7.122 -5.350 1.116 1.00 0.56 C ATOM 291 C ILE A 20 7.942 -6.326 0.257 1.00 0.59 C ATOM 292 O ILE A 20 8.720 -7.122 0.788 1.00 0.75 O ATOM 293 CB ILE A 20 5.777 -6.024 1.540 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.799 -6.179 0.359 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.119 -5.241 2.669 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.800 -7.566 -0.248 1.00 1.33 C ATOM 0 H ILE A 20 5.995 -3.920 0.050 1.00 0.52 H new ATOM 0 HA ILE A 20 7.675 -5.120 2.027 1.00 0.56 H new ATOM 0 HB ILE A 20 6.021 -7.026 1.892 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.791 -5.940 0.699 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.056 -5.453 -0.413 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.184 -5.725 2.951 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.787 -5.213 3.530 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.915 -4.224 2.335 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.089 -7.603 -1.073 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.798 -7.800 -0.618 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.514 -8.295 0.510 1.00 1.33 H new ATOM 308 N LYS A 21 7.760 -6.243 -1.075 1.00 0.54 N ATOM 309 CA LYS A 21 8.484 -7.099 -2.028 1.00 0.66 C ATOM 310 C LYS A 21 9.944 -6.657 -2.180 1.00 0.60 C ATOM 311 O LYS A 21 10.837 -7.495 -2.341 1.00 0.70 O ATOM 312 CB LYS A 21 7.796 -7.086 -3.396 1.00 0.79 C ATOM 313 CG LYS A 21 6.552 -7.957 -3.468 1.00 1.01 C ATOM 314 CD LYS A 21 5.995 -8.016 -4.881 1.00 1.03 C ATOM 315 CE LYS A 21 4.829 -8.987 -4.979 1.00 1.13 C ATOM 316 NZ LYS A 21 4.221 -8.987 -6.338 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.114 -5.588 -1.515 1.00 0.54 H new ATOM 0 HA LYS A 21 8.471 -8.114 -1.630 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.524 -6.060 -3.645 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.506 -7.421 -4.152 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.792 -8.964 -3.128 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.792 -7.565 -2.792 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.669 -7.022 -5.187 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.782 -8.320 -5.571 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.172 -9.992 -4.734 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.071 -8.721 -4.242 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.430 -9.661 -6.364 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.871 -8.034 -6.562 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.937 -9.266 -7.039 1.00 1.58 H new ATOM 330 N ARG A 22 10.172 -5.335 -2.116 1.00 0.56 N ATOM 331 CA ARG A 22 11.521 -4.762 -2.232 1.00 0.56 C ATOM 332 C ARG A 22 12.304 -4.898 -0.920 1.00 0.52 C ATOM 333 O ARG A 22 13.536 -4.987 -0.935 1.00 0.66 O ATOM 334 CB ARG A 22 11.447 -3.290 -2.647 1.00 0.63 C ATOM 335 CG ARG A 22 11.143 -3.087 -4.123 1.00 0.92 C ATOM 336 CD ARG A 22 11.174 -1.615 -4.502 1.00 1.04 C ATOM 337 NE ARG A 22 10.943 -1.412 -5.938 1.00 1.25 N ATOM 338 CZ ARG A 22 11.103 -0.245 -6.581 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.498 0.850 -5.935 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.866 -0.179 -7.884 1.00 2.06 N ATOM 0 H ARG A 22 9.436 -4.642 -1.984 1.00 0.56 H new ATOM 0 HA ARG A 22 12.050 -5.323 -3.002 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.679 -2.793 -2.055 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.395 -2.807 -2.410 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.870 -3.634 -4.724 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.162 -3.502 -4.354 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.415 -1.078 -3.933 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.139 -1.190 -4.226 1.00 1.04 H new ATOM 0 HE ARG A 22 10.639 -2.216 -6.486 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.685 0.811 -4.933 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.614 1.727 -6.442 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.564 -1.012 -8.390 1.00 2.06 H new ATOM 0 HH22 ARG A 22 10.985 0.704 -8.380 1.00 2.06 H new ATOM 354 N LYS A 23 11.576 -4.921 0.210 1.00 0.54 N ATOM 355 CA LYS A 23 12.190 -5.063 1.537 1.00 0.58 C ATOM 356 C LYS A 23 12.418 -6.536 1.901 1.00 0.55 C ATOM 357 O LYS A 23 13.241 -6.842 2.769 1.00 0.59 O ATOM 358 CB LYS A 23 11.323 -4.393 2.604 1.00 0.76 C ATOM 359 CG LYS A 23 11.535 -2.892 2.704 1.00 0.87 C ATOM 360 CD LYS A 23 10.758 -2.295 3.868 1.00 0.92 C ATOM 361 CE LYS A 23 11.160 -0.849 4.128 1.00 1.04 C ATOM 362 NZ LYS A 23 12.461 -0.750 4.848 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.559 -4.843 0.228 1.00 0.54 H new ATOM 0 HA LYS A 23 13.161 -4.569 1.500 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.274 -4.590 2.384 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.536 -4.847 3.572 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.597 -2.681 2.828 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.222 -2.417 1.774 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.690 -2.344 3.656 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.933 -2.889 4.765 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.230 -0.316 3.180 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.384 -0.357 4.714 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.696 0.251 5.004 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.388 -1.236 5.765 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.208 -1.196 4.278 1.00 1.28 H new ATOM 376 N ARG A 24 11.684 -7.436 1.230 1.00 0.60 N ATOM 377 CA ARG A 24 11.804 -8.880 1.465 1.00 0.70 C ATOM 378 C ARG A 24 12.822 -9.510 0.506 1.00 0.66 C ATOM 379 O ARG A 24 13.484 -10.491 0.856 1.00 0.76 O ATOM 380 CB ARG A 24 10.440 -9.559 1.301 1.00 0.89 C ATOM 381 CG ARG A 24 10.237 -10.769 2.204 1.00 1.36 C ATOM 382 CD ARG A 24 8.898 -11.439 1.941 1.00 1.41 C ATOM 383 NE ARG A 24 8.708 -12.634 2.772 1.00 1.42 N ATOM 384 CZ ARG A 24 7.702 -13.509 2.633 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.770 -13.345 1.695 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.629 -14.557 3.442 1.00 1.78 N ATOM 0 H ARG A 24 10.998 -7.186 0.517 1.00 0.60 H new ATOM 0 HA ARG A 24 12.156 -9.029 2.486 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.656 -8.830 1.506 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.323 -9.870 0.263 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.042 -11.485 2.041 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.292 -10.459 3.248 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.093 -10.730 2.136 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.831 -11.715 0.889 1.00 1.41 H new ATOM 0 HE ARG A 24 9.391 -12.811 3.509 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.814 -12.543 1.067 1.00 1.76 H new ATOM 0 HH12 ARG A 24 6.012 -14.022 1.605 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.336 -14.694 4.165 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.866 -15.227 3.342 1.00 1.78 H new ATOM 400 N GLN A 25 12.934 -8.935 -0.702 1.00 0.59 N ATOM 401 CA GLN A 25 13.869 -9.426 -1.722 1.00 0.62 C ATOM 402 C GLN A 25 15.241 -8.754 -1.593 1.00 0.58 C ATOM 403 O GLN A 25 16.274 -9.417 -1.727 1.00 0.68 O ATOM 404 CB GLN A 25 13.302 -9.193 -3.128 1.00 0.70 C ATOM 405 CG GLN A 25 12.174 -10.150 -3.502 1.00 1.11 C ATOM 406 CD GLN A 25 11.639 -9.936 -4.911 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.373 -9.560 -5.830 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.346 -10.178 -5.089 1.00 1.28 N ATOM 0 H GLN A 25 12.385 -8.127 -0.995 1.00 0.59 H new ATOM 0 HA GLN A 25 13.998 -10.496 -1.562 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.935 -8.169 -3.197 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.107 -9.293 -3.856 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.532 -11.175 -3.410 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.357 -10.032 -2.790 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.772 -10.487 -4.304 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.926 -10.055 -6.010 1.00 1.28 H new ATOM 417 N GLN A 26 15.236 -7.440 -1.334 1.00 0.55 N ATOM 418 CA GLN A 26 16.472 -6.669 -1.179 1.00 0.64 C ATOM 419 C GLN A 26 16.717 -6.311 0.289 1.00 0.76 C ATOM 420 O GLN A 26 17.808 -6.522 0.820 1.00 0.87 O ATOM 421 CB GLN A 26 16.430 -5.397 -2.038 1.00 0.78 C ATOM 422 CG GLN A 26 16.614 -5.655 -3.526 1.00 0.82 C ATOM 423 CD GLN A 26 16.602 -4.379 -4.344 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.551 -3.932 -4.804 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.775 -3.785 -4.529 1.00 1.13 N ATOM 0 H GLN A 26 14.385 -6.888 -1.227 1.00 0.55 H new ATOM 0 HA GLN A 26 17.299 -7.292 -1.521 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.475 -4.895 -1.881 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.209 -4.714 -1.698 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.558 -6.177 -3.687 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.821 -6.315 -3.877 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.621 -4.191 -4.129 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.830 -2.923 -5.071 1.00 1.13 H new