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 76:sc= 1.26 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=-0.00941) 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 -2.815 1.368 -3.307 1.00 0.80 N ATOM 174 CA LEU A 13 -3.014 -0.065 -3.086 1.00 0.75 C ATOM 175 C LEU A 13 -1.758 -0.880 -3.466 1.00 0.67 C ATOM 176 O LEU A 13 -1.333 -1.721 -2.668 1.00 0.63 O ATOM 177 CB LEU A 13 -4.240 -0.573 -3.865 1.00 0.84 C ATOM 178 CG LEU A 13 -5.122 -1.596 -3.132 1.00 0.93 C ATOM 179 CD1 LEU A 13 -6.534 -1.575 -3.696 1.00 1.50 C ATOM 180 CD2 LEU A 13 -4.535 -3.000 -3.240 1.00 1.20 C ATOM 0 HA LEU A 13 -3.194 -0.208 -2.021 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.857 0.284 -4.133 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.895 -1.021 -4.797 1.00 0.84 H new ATOM 0 HG LEU A 13 -5.157 -1.320 -2.078 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -7.148 -2.304 -3.168 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -6.962 -0.581 -3.569 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.506 -1.825 -4.757 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.178 -3.705 -2.713 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -4.467 -3.286 -4.290 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -3.540 -3.014 -2.795 1.00 1.20 H new ATOM 192 N PRO A 14 -1.130 -0.668 -4.677 1.00 0.71 N ATOM 193 CA PRO A 14 0.077 -1.419 -5.086 1.00 0.73 C ATOM 194 C PRO A 14 1.368 -0.896 -4.437 1.00 0.75 C ATOM 195 O PRO A 14 2.436 -1.498 -4.596 1.00 0.92 O ATOM 196 CB PRO A 14 0.136 -1.220 -6.614 1.00 0.85 C ATOM 197 CG PRO A 14 -1.098 -0.459 -6.986 1.00 0.91 C ATOM 198 CD PRO A 14 -1.517 0.277 -5.749 1.00 0.81 C ATOM 0 HA PRO A 14 0.010 -2.461 -4.774 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.033 -0.671 -6.900 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.172 -2.179 -7.130 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.898 0.234 -7.803 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.885 -1.133 -7.325 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -1.005 1.235 -5.652 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.587 0.485 -5.742 1.00 0.81 H new ATOM 206 N ALA A 15 1.254 0.220 -3.696 1.00 0.67 N ATOM 207 CA ALA A 15 2.399 0.843 -3.017 1.00 0.73 C ATOM 208 C ALA A 15 2.859 0.026 -1.806 1.00 0.73 C ATOM 209 O ALA A 15 4.062 -0.103 -1.560 1.00 0.88 O ATOM 210 CB ALA A 15 2.047 2.262 -2.592 1.00 0.80 C ATOM 0 H ALA A 15 0.372 0.711 -3.553 1.00 0.67 H new ATOM 0 HA ALA A 15 3.227 0.873 -3.726 1.00 0.73 H new ATOM 0 HB1 ALA A 15 2.902 2.714 -2.090 1.00 0.80 H new ATOM 0 HB2 ALA A 15 1.789 2.852 -3.472 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.197 2.237 -1.910 1.00 0.80 H new ATOM 216 N LEU A 16 1.891 -0.536 -1.066 1.00 0.64 N ATOM 217 CA LEU A 16 2.179 -1.356 0.118 1.00 0.67 C ATOM 218 C LEU A 16 2.751 -2.721 -0.286 1.00 0.63 C ATOM 219 O LEU A 16 3.630 -3.260 0.395 1.00 0.76 O ATOM 220 CB LEU A 16 0.905 -1.541 0.954 1.00 0.75 C ATOM 221 CG LEU A 16 1.124 -1.740 2.460 1.00 0.96 C ATOM 222 CD1 LEU A 16 1.173 -0.400 3.185 1.00 1.20 C ATOM 223 CD2 LEU A 16 0.030 -2.622 3.043 1.00 1.23 C ATOM 0 H LEU A 16 0.897 -0.436 -1.270 1.00 0.64 H new ATOM 0 HA LEU A 16 2.927 -0.839 0.719 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.267 -0.669 0.810 1.00 0.75 H new ATOM 0 HB3 LEU A 16 0.360 -2.402 0.567 1.00 0.75 H new ATOM 0 HG LEU A 16 2.084 -2.236 2.602 1.00 0.96 H new ATOM 0 HD11 LEU A 16 1.329 -0.568 4.251 1.00 1.20 H new ATOM 0 HD12 LEU A 16 1.993 0.199 2.788 1.00 1.20 H new ATOM 0 HD13 LEU A 16 0.232 0.129 3.035 1.00 1.20 H new ATOM 0 HD21 LEU A 16 0.200 -2.754 4.112 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.940 -2.151 2.885 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.046 -3.594 2.551 1.00 1.23 H new ATOM 235 N ILE A 17 2.254 -3.254 -1.417 1.00 0.53 N ATOM 236 CA ILE A 17 2.704 -4.549 -1.957 1.00 0.52 C ATOM 237 C ILE A 17 4.134 -4.422 -2.518 1.00 0.53 C ATOM 238 O ILE A 17 4.947 -5.344 -2.385 1.00 0.63 O ATOM 239 CB ILE A 17 1.745 -5.087 -3.077 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.239 -4.854 -2.742 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.005 -6.573 -3.366 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.251 -5.425 -1.410 1.00 0.64 C ATOM 0 H ILE A 17 1.533 -2.802 -1.979 1.00 0.53 H new ATOM 0 HA ILE A 17 2.691 -5.264 -1.135 1.00 0.52 H new ATOM 0 HB ILE A 17 1.969 -4.511 -3.975 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.049 -3.781 -2.746 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.361 -5.287 -3.542 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.325 -6.916 -4.146 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.035 -6.704 -3.698 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.840 -7.154 -2.459 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.311 -5.202 -1.286 1.00 0.64 H new ATOM 0 HD12 ILE A 17 -0.104 -6.505 -1.401 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.312 -4.976 -0.592 1.00 0.64 H new ATOM 254 N SER A 18 4.423 -3.259 -3.130 1.00 0.53 N ATOM 255 CA SER A 18 5.745 -2.972 -3.703 1.00 0.60 C ATOM 256 C SER A 18 6.777 -2.672 -2.607 1.00 0.59 C ATOM 257 O SER A 18 7.969 -2.946 -2.780 1.00 0.88 O ATOM 258 CB SER A 18 5.659 -1.791 -4.672 1.00 0.73 C ATOM 259 OG SER A 18 4.800 -2.083 -5.760 1.00 0.80 O ATOM 0 H SER A 18 3.751 -2.499 -3.239 1.00 0.53 H new ATOM 0 HA SER A 18 6.071 -3.860 -4.244 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.295 -0.910 -4.144 1.00 0.73 H new ATOM 0 HB3 SER A 18 6.654 -1.550 -5.045 1.00 0.73 H new ATOM 0 HG SER A 18 3.867 -2.028 -5.464 1.00 0.80 H new ATOM 265 N TRP A 19 6.301 -2.112 -1.479 1.00 0.49 N ATOM 266 CA TRP A 19 7.163 -1.784 -0.334 1.00 0.54 C ATOM 267 C TRP A 19 7.542 -3.043 0.453 1.00 0.50 C ATOM 268 O TRP A 19 8.672 -3.159 0.939 1.00 0.59 O ATOM 269 CB TRP A 19 6.474 -0.778 0.590 1.00 0.68 C ATOM 270 CG TRP A 19 6.885 0.644 0.335 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.289 1.533 -0.514 1.00 0.96 C ATOM 272 CD2 TRP A 19 7.983 1.350 0.923 1.00 0.63 C ATOM 273 NE1 TRP A 19 6.950 2.743 -0.485 1.00 1.09 N ATOM 274 CE2 TRP A 19 7.999 2.670 0.396 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.989 1.024 1.863 1.00 0.84 C ATOM 276 CZ2 TRP A 19 8.939 3.658 0.748 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.932 1.979 2.220 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.917 3.298 1.672 1.00 1.24 C ATOM 0 H TRP A 19 5.318 -1.877 -1.339 1.00 0.49 H new ATOM 0 HA TRP A 19 8.076 -1.336 -0.726 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.394 -0.864 0.468 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.699 -1.033 1.625 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.423 1.319 -1.122 1.00 0.96 H new ATOM 0 HE1 TRP A 19 6.698 3.565 -1.034 1.00 1.09 H new ATOM 0 HE3 TRP A 19 9.023 0.037 2.301 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 8.903 4.649 0.321 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.699 1.717 2.933 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.664 4.017 1.974 1.00 1.24 H new ATOM 289 N ILE A 20 6.588 -3.988 0.563 1.00 0.52 N ATOM 290 CA ILE A 20 6.823 -5.260 1.274 1.00 0.56 C ATOM 291 C ILE A 20 7.669 -6.219 0.420 1.00 0.59 C ATOM 292 O ILE A 20 8.448 -7.013 0.956 1.00 0.75 O ATOM 293 CB ILE A 20 5.501 -5.964 1.717 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.521 -6.160 0.546 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.830 -5.181 2.838 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.567 -7.549 -0.057 1.00 1.33 C ATOM 0 H ILE A 20 5.651 -3.895 0.170 1.00 0.52 H new ATOM 0 HA ILE A 20 7.371 -5.004 2.181 1.00 0.56 H new ATOM 0 HB ILE A 20 5.774 -6.954 2.082 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.508 -5.957 0.893 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.745 -5.428 -0.230 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.910 -5.686 3.134 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.503 -5.121 3.693 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.596 -4.175 2.490 1.00 1.12 H new ATOM 0 HD11 ILE A 20 3.851 -7.614 -0.876 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.570 -7.748 -0.435 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.314 -8.285 0.706 1.00 1.33 H new ATOM 308 N LYS A 21 7.504 -6.122 -0.913 1.00 0.54 N ATOM 309 CA LYS A 21 8.257 -6.951 -1.866 1.00 0.66 C ATOM 310 C LYS A 21 9.698 -6.451 -2.012 1.00 0.60 C ATOM 311 O LYS A 21 10.621 -7.250 -2.197 1.00 0.70 O ATOM 312 CB LYS A 21 7.570 -6.959 -3.234 1.00 0.79 C ATOM 313 CG LYS A 21 6.382 -7.904 -3.318 1.00 1.01 C ATOM 314 CD LYS A 21 5.817 -7.963 -4.729 1.00 1.03 C ATOM 315 CE LYS A 21 4.728 -9.017 -4.850 1.00 1.13 C ATOM 316 NZ LYS A 21 4.153 -9.066 -6.223 1.00 1.58 N1+ ATOM 0 H LYS A 21 6.852 -5.473 -1.353 1.00 0.54 H new ATOM 0 HA LYS A 21 8.280 -7.968 -1.474 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.236 -5.948 -3.468 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.299 -7.238 -3.995 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.687 -8.903 -3.005 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.605 -7.576 -2.627 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.413 -6.988 -5.001 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.618 -8.184 -5.434 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.138 -9.994 -4.593 1.00 1.13 H new ATOM 0 HE3 LYS A 21 3.936 -8.805 -4.132 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.414 -9.797 -6.264 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.739 -8.142 -6.459 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.904 -9.294 -6.906 1.00 1.58 H new ATOM 330 N ARG A 22 9.877 -5.121 -1.918 1.00 0.56 N ATOM 331 CA ARG A 22 11.203 -4.495 -2.017 1.00 0.56 C ATOM 332 C ARG A 22 11.968 -4.598 -0.690 1.00 0.52 C ATOM 333 O ARG A 22 13.202 -4.580 -0.678 1.00 0.66 O ATOM 334 CB ARG A 22 11.078 -3.027 -2.437 1.00 0.63 C ATOM 335 CG ARG A 22 10.814 -2.836 -3.923 1.00 0.92 C ATOM 336 CD ARG A 22 10.849 -1.367 -4.312 1.00 1.04 C ATOM 337 NE ARG A 22 10.737 -1.178 -5.763 1.00 1.25 N ATOM 338 CZ ARG A 22 11.219 -0.122 -6.435 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.855 0.865 -5.805 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 11.062 -0.056 -7.750 1.00 2.06 N ATOM 0 H ARG A 22 9.115 -4.459 -1.773 1.00 0.56 H new ATOM 0 HA ARG A 22 11.766 -5.034 -2.779 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.270 -2.564 -1.871 1.00 0.63 H new ATOM 0 HB3 ARG A 22 11.995 -2.503 -2.170 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.560 -3.384 -4.499 1.00 0.92 H new ATOM 0 HG3 ARG A 22 9.842 -3.258 -4.178 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.034 -0.841 -3.814 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.779 -0.921 -3.959 1.00 1.04 H new ATOM 0 HE ARG A 22 10.258 -1.902 -6.299 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.983 0.826 -4.794 1.00 1.61 H new ATOM 0 HH12 ARG A 22 12.214 1.660 -6.334 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.577 -0.805 -8.244 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.426 0.744 -8.268 1.00 2.06 H new ATOM 354 N LYS A 23 11.220 -4.708 0.420 1.00 0.54 N ATOM 355 CA LYS A 23 11.809 -4.837 1.759 1.00 0.58 C ATOM 356 C LYS A 23 12.136 -6.299 2.086 1.00 0.55 C ATOM 357 O LYS A 23 13.016 -6.573 2.907 1.00 0.59 O ATOM 358 CB LYS A 23 10.861 -4.274 2.821 1.00 0.76 C ATOM 359 CG LYS A 23 11.117 -2.814 3.157 1.00 0.87 C ATOM 360 CD LYS A 23 10.209 -2.336 4.281 1.00 0.92 C ATOM 361 CE LYS A 23 10.632 -0.971 4.804 1.00 1.04 C ATOM 362 NZ LYS A 23 11.844 -1.051 5.667 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.200 -4.710 0.414 1.00 0.54 H new ATOM 0 HA LYS A 23 12.737 -4.265 1.765 1.00 0.58 H new ATOM 0 HB2 LYS A 23 9.834 -4.383 2.473 1.00 0.76 H new ATOM 0 HB3 LYS A 23 10.954 -4.868 3.730 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.159 -2.683 3.448 1.00 0.87 H new ATOM 0 HG3 LYS A 23 10.955 -2.201 2.270 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.181 -2.286 3.922 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.227 -3.060 5.096 1.00 0.92 H new ATOM 0 HE2 LYS A 23 10.830 -0.307 3.963 1.00 1.04 H new ATOM 0 HE3 LYS A 23 9.812 -0.531 5.372 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.046 -0.113 6.069 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 11.677 -1.729 6.437 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.655 -1.366 5.098 1.00 1.28 H new ATOM 376 N ARG A 24 11.419 -7.226 1.433 1.00 0.60 N ATOM 377 CA ARG A 24 11.620 -8.665 1.637 1.00 0.70 C ATOM 378 C ARG A 24 12.654 -9.231 0.653 1.00 0.66 C ATOM 379 O ARG A 24 13.358 -10.193 0.976 1.00 0.76 O ATOM 380 CB ARG A 24 10.288 -9.407 1.483 1.00 0.89 C ATOM 381 CG ARG A 24 10.138 -10.607 2.408 1.00 1.36 C ATOM 382 CD ARG A 24 8.796 -11.294 2.214 1.00 1.41 C ATOM 383 NE ARG A 24 8.600 -12.396 3.161 1.00 1.42 N ATOM 384 CZ ARG A 24 7.547 -13.227 3.157 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.573 -13.101 2.258 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.470 -14.189 4.065 1.00 1.78 N ATOM 0 H ARG A 24 10.691 -7.001 0.755 1.00 0.60 H new ATOM 0 HA ARG A 24 12.002 -8.812 2.647 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.472 -8.710 1.673 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.188 -9.742 0.451 1.00 0.89 H new ATOM 0 HG2 ARG A 24 10.943 -11.317 2.218 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.236 -10.284 3.444 1.00 1.36 H new ATOM 0 HD2 ARG A 24 7.995 -10.565 2.336 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.728 -11.675 1.195 1.00 1.41 H new ATOM 0 HE ARG A 24 9.315 -12.541 3.874 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.619 -12.363 1.556 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.780 -13.743 2.271 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.208 -14.294 4.761 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.672 -14.825 4.068 1.00 1.78 H new ATOM 400 N GLN A 25 12.734 -8.629 -0.544 1.00 0.59 N ATOM 401 CA GLN A 25 13.679 -9.068 -1.580 1.00 0.62 C ATOM 402 C GLN A 25 15.002 -8.299 -1.494 1.00 0.58 C ATOM 403 O GLN A 25 16.076 -8.897 -1.607 1.00 0.68 O ATOM 404 CB GLN A 25 13.068 -8.903 -2.977 1.00 0.70 C ATOM 405 CG GLN A 25 11.978 -9.920 -3.299 1.00 1.11 C ATOM 406 CD GLN A 25 11.382 -9.750 -4.690 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.062 -9.348 -5.638 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.096 -10.059 -4.818 1.00 1.28 N ATOM 0 H GLN A 25 12.154 -7.836 -0.818 1.00 0.59 H new ATOM 0 HA GLN A 25 13.886 -10.124 -1.406 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.652 -7.899 -3.065 1.00 0.70 H new ATOM 0 HB3 GLN A 25 13.860 -8.986 -3.721 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.391 -10.925 -3.210 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.183 -9.835 -2.558 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.568 -10.388 -4.010 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.637 -9.967 -5.724 1.00 1.28 H new ATOM 417 N GLN A 26 14.911 -6.977 -1.298 1.00 0.55 N ATOM 418 CA GLN A 26 16.096 -6.121 -1.195 1.00 0.64 C ATOM 419 C GLN A 26 16.383 -5.754 0.263 1.00 0.76 C ATOM 420 O GLN A 26 17.506 -5.905 0.746 1.00 0.87 O ATOM 421 CB GLN A 26 15.925 -4.851 -2.041 1.00 0.78 C ATOM 422 CG GLN A 26 16.018 -5.093 -3.540 1.00 0.82 C ATOM 423 CD GLN A 26 15.829 -3.824 -4.348 1.00 1.06 C ATOM 424 OE1 GLN A 26 14.710 -3.472 -4.721 1.00 1.31 O ATOM 425 NE2 GLN A 26 16.927 -3.128 -4.621 1.00 1.13 N ATOM 0 H GLN A 26 14.026 -6.478 -1.208 1.00 0.55 H new ATOM 0 HA GLN A 26 16.947 -6.682 -1.580 1.00 0.64 H new ATOM 0 HB2 GLN A 26 14.958 -4.403 -1.814 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.687 -4.128 -1.751 1.00 0.78 H new ATOM 0 HG2 GLN A 26 16.990 -5.527 -3.775 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.263 -5.822 -3.834 1.00 0.82 H new ATOM 0 HE21 GLN A 26 17.835 -3.457 -4.292 1.00 1.13 H new ATOM 0 HE22 GLN A 26 16.863 -2.264 -5.160 1.00 1.13 H new