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 93:sc= 1.23 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=-0.0142) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 173 N LEU A 13 -2.561 1.185 -3.192 1.00 0.80 N ATOM 174 CA LEU A 13 -2.643 -0.278 -3.128 1.00 0.75 C ATOM 175 C LEU A 13 -1.326 -0.948 -3.580 1.00 0.67 C ATOM 176 O LEU A 13 -0.854 -1.857 -2.891 1.00 0.63 O ATOM 177 CB LEU A 13 -3.820 -0.801 -3.974 1.00 0.84 C ATOM 178 CG LEU A 13 -4.482 -2.088 -3.459 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.557 -1.772 -2.426 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.072 -2.882 -4.615 1.00 1.20 C ATOM 0 HA LEU A 13 -2.813 -0.543 -2.084 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.579 -0.021 -4.032 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.465 -0.976 -4.990 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.715 -2.694 -2.976 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.010 -2.700 -2.077 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.108 -1.248 -1.582 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.323 -1.142 -2.879 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.537 -3.791 -4.232 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.822 -2.278 -5.126 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.280 -3.147 -5.316 1.00 1.20 H new ATOM 192 N PRO A 14 -0.694 -0.530 -4.734 1.00 0.71 N ATOM 193 CA PRO A 14 0.564 -1.143 -5.217 1.00 0.73 C ATOM 194 C PRO A 14 1.816 -0.649 -4.478 1.00 0.75 C ATOM 195 O PRO A 14 2.899 -1.223 -4.639 1.00 0.92 O ATOM 196 CB PRO A 14 0.633 -0.722 -6.698 1.00 0.85 C ATOM 197 CG PRO A 14 -0.640 0.009 -6.986 1.00 0.91 C ATOM 198 CD PRO A 14 -1.122 0.535 -5.669 1.00 0.81 C ATOM 0 HA PRO A 14 0.553 -2.221 -5.053 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.498 -0.084 -6.881 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.736 -1.593 -7.345 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.472 0.822 -7.693 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.378 -0.656 -7.434 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.671 1.497 -5.425 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.203 0.677 -5.658 1.00 0.81 H new ATOM 206 N ALA A 15 1.657 0.406 -3.662 1.00 0.67 N ATOM 207 CA ALA A 15 2.769 0.990 -2.897 1.00 0.73 C ATOM 208 C ALA A 15 3.210 0.084 -1.741 1.00 0.73 C ATOM 209 O ALA A 15 4.410 -0.091 -1.508 1.00 0.88 O ATOM 210 CB ALA A 15 2.382 2.367 -2.373 1.00 0.80 C ATOM 0 H ALA A 15 0.763 0.874 -3.515 1.00 0.67 H new ATOM 0 HA ALA A 15 3.617 1.089 -3.575 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.214 2.788 -1.808 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.144 3.022 -3.211 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.511 2.278 -1.724 1.00 0.80 H new ATOM 216 N LEU A 16 2.229 -0.502 -1.036 1.00 0.64 N ATOM 217 CA LEU A 16 2.499 -1.402 0.095 1.00 0.67 C ATOM 218 C LEU A 16 3.058 -2.747 -0.383 1.00 0.63 C ATOM 219 O LEU A 16 3.928 -3.331 0.272 1.00 0.76 O ATOM 220 CB LEU A 16 1.221 -1.630 0.915 1.00 0.75 C ATOM 221 CG LEU A 16 0.706 -0.410 1.690 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.222 0.434 0.825 1.00 1.20 C ATOM 223 CD2 LEU A 16 -0.003 -0.851 2.962 1.00 1.23 C ATOM 0 H LEU A 16 1.237 -0.367 -1.231 1.00 0.64 H new ATOM 0 HA LEU A 16 3.250 -0.925 0.725 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.434 -1.969 0.242 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.404 -2.438 1.624 1.00 0.75 H new ATOM 0 HG LEU A 16 1.563 0.205 1.964 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.573 1.292 1.398 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.318 0.782 -0.056 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.076 -0.168 0.513 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.363 0.026 3.501 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.847 -1.490 2.705 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.692 -1.405 3.593 1.00 1.23 H new ATOM 235 N ILE A 17 2.563 -3.210 -1.544 1.00 0.53 N ATOM 236 CA ILE A 17 2.999 -4.482 -2.151 1.00 0.52 C ATOM 237 C ILE A 17 4.438 -4.358 -2.686 1.00 0.53 C ATOM 238 O ILE A 17 5.242 -5.288 -2.549 1.00 0.63 O ATOM 239 CB ILE A 17 2.046 -4.935 -3.313 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.542 -4.676 -2.993 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.273 -6.410 -3.675 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.012 -5.298 -1.701 1.00 0.64 C ATOM 0 H ILE A 17 1.853 -2.717 -2.086 1.00 0.53 H new ATOM 0 HA ILE A 17 2.962 -5.239 -1.368 1.00 0.52 H new ATOM 0 HB ILE A 17 2.301 -4.320 -4.176 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.382 -3.599 -2.946 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.055 -5.051 -3.824 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.599 -6.694 -4.483 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.305 -6.551 -3.997 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.077 -7.033 -2.802 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.043 -5.051 -1.584 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.129 -6.381 -1.744 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.572 -4.906 -0.852 1.00 0.64 H new ATOM 254 N SER A 18 4.747 -3.194 -3.283 1.00 0.53 N ATOM 255 CA SER A 18 6.081 -2.917 -3.835 1.00 0.60 C ATOM 256 C SER A 18 7.114 -2.687 -2.724 1.00 0.59 C ATOM 257 O SER A 18 8.294 -3.019 -2.888 1.00 0.88 O ATOM 258 CB SER A 18 6.029 -1.698 -4.757 1.00 0.73 C ATOM 259 OG SER A 18 5.195 -1.939 -5.877 1.00 0.80 O ATOM 0 H SER A 18 4.085 -2.426 -3.395 1.00 0.53 H new ATOM 0 HA SER A 18 6.390 -3.791 -4.408 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.659 -0.835 -4.203 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.035 -1.451 -5.096 1.00 0.73 H new ATOM 0 HG SER A 18 4.286 -1.632 -5.680 1.00 0.80 H new ATOM 265 N TRP A 19 6.653 -2.129 -1.591 1.00 0.49 N ATOM 266 CA TRP A 19 7.518 -1.858 -0.434 1.00 0.54 C ATOM 267 C TRP A 19 7.862 -3.147 0.322 1.00 0.50 C ATOM 268 O TRP A 19 8.993 -3.307 0.797 1.00 0.59 O ATOM 269 CB TRP A 19 6.848 -0.856 0.510 1.00 0.68 C ATOM 270 CG TRP A 19 7.276 0.567 0.273 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.858 1.400 -0.728 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.207 1.330 1.047 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.479 2.628 -0.621 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.315 2.624 0.469 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.992 1.075 2.197 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.141 3.652 0.964 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.820 2.070 2.700 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.902 3.361 2.095 1.00 1.24 C ATOM 0 H TRP A 19 5.680 -1.856 -1.454 1.00 0.49 H new ATOM 0 HA TRP A 19 8.447 -1.428 -0.808 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.766 -0.926 0.394 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.077 -1.130 1.540 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.144 1.135 -1.493 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.339 3.416 -1.253 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.947 0.111 2.681 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.183 4.621 0.489 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.419 1.861 3.574 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.554 4.113 2.514 1.00 1.24 H new ATOM 289 N ILE A 20 6.885 -4.068 0.415 1.00 0.52 N ATOM 290 CA ILE A 20 7.088 -5.359 1.101 1.00 0.56 C ATOM 291 C ILE A 20 7.916 -6.326 0.239 1.00 0.59 C ATOM 292 O ILE A 20 8.694 -7.122 0.769 1.00 0.75 O ATOM 293 CB ILE A 20 5.749 -6.042 1.529 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.773 -6.214 0.350 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.085 -5.259 2.654 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.806 -7.597 -0.265 1.00 1.33 C ATOM 0 H ILE A 20 5.950 -3.944 0.026 1.00 0.52 H new ATOM 0 HA ILE A 20 7.640 -5.127 2.012 1.00 0.56 H new ATOM 0 HB ILE A 20 6.002 -7.040 1.887 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.760 -6.002 0.693 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.010 -5.478 -0.418 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.154 -5.750 2.939 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.753 -5.221 3.514 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.872 -4.245 2.315 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.094 -7.646 -1.089 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.809 -7.805 -0.639 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.539 -8.337 0.489 1.00 1.33 H new ATOM 308 N LYS A 21 7.736 -6.238 -1.092 1.00 0.54 N ATOM 309 CA LYS A 21 8.470 -7.084 -2.048 1.00 0.66 C ATOM 310 C LYS A 21 9.925 -6.624 -2.193 1.00 0.60 C ATOM 311 O LYS A 21 10.828 -7.450 -2.363 1.00 0.70 O ATOM 312 CB LYS A 21 7.784 -7.070 -3.418 1.00 0.79 C ATOM 313 CG LYS A 21 6.546 -7.951 -3.493 1.00 1.01 C ATOM 314 CD LYS A 21 5.982 -8.003 -4.904 1.00 1.03 C ATOM 315 CE LYS A 21 4.833 -8.994 -5.007 1.00 1.13 C ATOM 316 NZ LYS A 21 4.248 -9.028 -6.376 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.085 -5.586 -1.530 1.00 0.54 H new ATOM 0 HA LYS A 21 8.467 -8.101 -1.657 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.505 -6.045 -3.664 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.497 -7.396 -4.175 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.796 -8.959 -3.163 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.786 -7.571 -2.810 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.636 -7.011 -5.196 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.770 -8.284 -5.602 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.187 -9.989 -4.739 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.058 -8.727 -4.288 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.468 -9.716 -6.403 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.886 -8.085 -6.623 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.980 -9.308 -7.060 1.00 1.58 H new ATOM 330 N ARG A 22 10.136 -5.300 -2.113 1.00 0.56 N ATOM 331 CA ARG A 22 11.477 -4.708 -2.218 1.00 0.56 C ATOM 332 C ARG A 22 12.256 -4.843 -0.903 1.00 0.52 C ATOM 333 O ARG A 22 13.489 -4.904 -0.912 1.00 0.66 O ATOM 334 CB ARG A 22 11.382 -3.234 -2.621 1.00 0.63 C ATOM 335 CG ARG A 22 11.117 -3.025 -4.104 1.00 0.92 C ATOM 336 CD ARG A 22 11.126 -1.550 -4.470 1.00 1.04 C ATOM 337 NE ARG A 22 10.905 -1.341 -5.905 1.00 1.25 N ATOM 338 CZ ARG A 22 11.097 -0.179 -6.546 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.518 0.906 -5.897 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.867 -0.105 -7.849 1.00 2.06 N ATOM 0 H ARG A 22 9.390 -4.618 -1.975 1.00 0.56 H new ATOM 0 HA ARG A 22 12.018 -5.255 -2.990 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.586 -2.760 -2.048 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.311 -2.732 -2.352 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.874 -3.550 -4.687 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.153 -3.460 -4.367 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.352 -1.031 -3.904 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.081 -1.110 -4.182 1.00 1.04 H new ATOM 0 HE ARG A 22 10.582 -2.137 -6.455 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.700 0.862 -4.894 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.658 1.781 -6.403 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.546 -0.929 -8.358 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.011 0.776 -8.343 1.00 2.06 H new ATOM 354 N LYS A 23 11.521 -4.896 0.221 1.00 0.54 N ATOM 355 CA LYS A 23 12.129 -5.040 1.550 1.00 0.58 C ATOM 356 C LYS A 23 12.366 -6.514 1.906 1.00 0.55 C ATOM 357 O LYS A 23 13.177 -6.818 2.785 1.00 0.59 O ATOM 358 CB LYS A 23 11.249 -4.383 2.614 1.00 0.76 C ATOM 359 CG LYS A 23 11.459 -2.883 2.733 1.00 0.87 C ATOM 360 CD LYS A 23 10.628 -2.290 3.861 1.00 0.92 C ATOM 361 CE LYS A 23 11.048 -0.862 4.178 1.00 1.04 C ATOM 362 NZ LYS A 23 12.329 -0.810 4.939 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.503 -4.841 0.233 1.00 0.54 H new ATOM 0 HA LYS A 23 13.097 -4.539 1.524 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.203 -4.578 2.379 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.451 -4.848 3.579 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.514 -2.675 2.910 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.193 -2.402 1.792 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.574 -2.306 3.584 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.733 -2.907 4.753 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.156 -0.302 3.249 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.263 -0.374 4.756 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.534 0.174 5.207 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.247 -1.393 5.797 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.101 -1.175 4.345 1.00 1.28 H new ATOM 376 N ARG A 24 11.653 -7.417 1.217 1.00 0.60 N ATOM 377 CA ARG A 24 11.785 -8.860 1.441 1.00 0.70 C ATOM 378 C ARG A 24 12.815 -9.471 0.482 1.00 0.66 C ATOM 379 O ARG A 24 13.493 -10.442 0.832 1.00 0.76 O ATOM 380 CB ARG A 24 10.428 -9.553 1.266 1.00 0.89 C ATOM 381 CG ARG A 24 10.242 -10.785 2.141 1.00 1.36 C ATOM 382 CD ARG A 24 8.900 -11.452 1.888 1.00 1.41 C ATOM 383 NE ARG A 24 8.712 -12.642 2.726 1.00 1.42 N ATOM 384 CZ ARG A 24 7.691 -13.504 2.612 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.741 -13.331 1.695 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.622 -14.548 3.427 1.00 1.78 N ATOM 0 H ARG A 24 10.975 -7.169 0.496 1.00 0.60 H new ATOM 0 HA ARG A 24 12.133 -9.014 2.463 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.636 -8.839 1.490 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.311 -9.841 0.221 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.045 -11.496 1.946 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.316 -10.501 3.191 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.098 -10.740 2.084 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.827 -11.733 0.837 1.00 1.41 H new ATOM 0 HE ARG A 24 9.409 -12.827 3.448 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.782 -12.531 1.063 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.973 -13.998 1.625 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.343 -14.691 4.135 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.848 -15.208 3.346 1.00 1.78 H new ATOM 400 N GLN A 25 12.921 -8.892 -0.723 1.00 0.59 N ATOM 401 CA GLN A 25 13.865 -9.365 -1.743 1.00 0.62 C ATOM 402 C GLN A 25 15.222 -8.665 -1.615 1.00 0.58 C ATOM 403 O GLN A 25 16.268 -9.305 -1.749 1.00 0.68 O ATOM 404 CB GLN A 25 13.293 -9.146 -3.148 1.00 0.70 C ATOM 405 CG GLN A 25 12.171 -10.113 -3.515 1.00 1.11 C ATOM 406 CD GLN A 25 11.628 -9.904 -4.922 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.357 -9.534 -5.846 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.332 -10.143 -5.090 1.00 1.28 N ATOM 0 H GLN A 25 12.361 -8.091 -1.015 1.00 0.59 H new ATOM 0 HA GLN A 25 14.016 -10.433 -1.583 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.919 -8.125 -3.222 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.097 -9.244 -3.877 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.538 -11.135 -3.423 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.357 -10.001 -2.799 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.763 -10.448 -4.300 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.906 -10.022 -6.009 1.00 1.28 H new ATOM 417 N GLN A 26 15.190 -7.351 -1.357 1.00 0.55 N ATOM 418 CA GLN A 26 16.411 -6.555 -1.207 1.00 0.64 C ATOM 419 C GLN A 26 16.620 -6.141 0.252 1.00 0.76 C ATOM 420 O GLN A 26 17.697 -6.335 0.817 1.00 0.87 O ATOM 421 CB GLN A 26 16.367 -5.317 -2.114 1.00 0.78 C ATOM 422 CG GLN A 26 16.568 -5.629 -3.590 1.00 0.82 C ATOM 423 CD GLN A 26 16.544 -4.387 -4.457 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.491 -3.975 -4.942 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.709 -3.782 -4.657 1.00 1.13 N ATOM 0 H GLN A 26 14.328 -6.817 -1.248 1.00 0.55 H new ATOM 0 HA GLN A 26 17.255 -7.175 -1.509 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.407 -4.818 -1.985 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.137 -4.615 -1.793 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.521 -6.142 -3.723 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.788 -6.314 -3.922 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.558 -4.158 -4.235 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.755 -2.941 -5.232 1.00 1.13 H new