USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 126 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -79:sc= 0.511 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -25:sc= -0.366! USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 3.145 2.853 -1.708 1.00 0.00 N ATOM 52 CA CYS A 4 2.018 1.996 -1.173 1.00 0.00 C ATOM 53 C CYS A 4 2.058 0.479 -1.590 1.00 0.00 C ATOM 54 O CYS A 4 1.733 -0.368 -0.751 1.00 0.00 O ATOM 55 CB CYS A 4 0.699 2.641 -1.700 1.00 0.00 C ATOM 56 SG CYS A 4 -0.673 1.863 -0.825 1.00 0.00 S ATOM 0 HA CYS A 4 2.104 1.978 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.703 3.717 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.602 2.491 -2.775 1.00 0.00 H new ATOM 61 N CYS A 5 2.354 0.181 -2.876 1.00 0.00 N ATOM 62 CA CYS A 5 1.922 -1.136 -3.527 1.00 0.00 C ATOM 63 C CYS A 5 2.952 -2.259 -3.835 1.00 0.00 C ATOM 64 O CYS A 5 2.615 -3.335 -4.347 1.00 0.00 O ATOM 65 CB CYS A 5 1.208 -0.727 -4.827 1.00 0.00 C ATOM 66 SG CYS A 5 -0.068 -1.944 -5.198 1.00 0.00 S ATOM 0 H CYS A 5 2.877 0.801 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 5 1.327 -1.635 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.765 0.263 -4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.923 -0.668 -5.648 1.00 0.00 H new ATOM 71 N LEU A 6 4.171 -1.950 -3.465 1.00 0.00 N ATOM 72 CA LEU A 6 5.394 -2.710 -3.759 1.00 0.00 C ATOM 73 C LEU A 6 5.660 -3.732 -2.609 1.00 0.00 C ATOM 74 O LEU A 6 4.989 -3.785 -1.572 1.00 0.00 O ATOM 75 CB LEU A 6 6.488 -1.605 -4.019 1.00 0.00 C ATOM 76 CG LEU A 6 7.741 -1.882 -4.912 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.854 -2.791 -4.398 1.00 0.00 C ATOM 78 CD2 LEU A 6 7.493 -2.063 -6.435 1.00 0.00 C ATOM 0 H LEU A 6 4.363 -1.112 -2.916 1.00 0.00 H new ATOM 0 HA LEU A 6 5.357 -3.352 -4.639 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.974 -0.748 -4.454 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.859 -1.292 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 6 8.171 -0.889 -4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.639 -2.867 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.270 -2.374 -3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.449 -3.783 -4.195 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.442 -2.249 -6.939 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.825 -2.909 -6.597 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.038 -1.159 -6.840 1.00 0.00 H new ATOM 90 N TYR A 7 6.682 -4.572 -2.864 1.00 0.00 N ATOM 91 CA TYR A 7 7.329 -5.595 -1.948 1.00 0.00 C ATOM 92 C TYR A 7 6.536 -6.922 -1.727 1.00 0.00 C ATOM 93 O TYR A 7 7.015 -7.871 -1.094 1.00 0.00 O ATOM 94 CB TYR A 7 7.800 -5.004 -0.611 1.00 0.00 C ATOM 95 CG TYR A 7 9.005 -4.032 -0.667 1.00 0.00 C ATOM 96 CD1 TYR A 7 10.311 -4.504 -0.756 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.789 -2.658 -0.621 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.375 -3.624 -0.782 1.00 0.00 C ATOM 99 CE2 TYR A 7 9.859 -1.785 -0.650 1.00 0.00 C ATOM 100 CZ TYR A 7 11.149 -2.266 -0.725 1.00 0.00 C ATOM 101 OH TYR A 7 12.205 -1.393 -0.759 1.00 0.00 O ATOM 0 H TYR A 7 7.128 -4.572 -3.781 1.00 0.00 H new ATOM 0 HA TYR A 7 8.209 -5.888 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.960 -4.479 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.058 -5.828 0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 7 10.494 -5.567 -0.805 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.782 -2.273 -0.562 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.385 -4.001 -0.847 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.684 -0.720 -0.614 1.00 0.00 H new ATOM 0 HH TYR A 7 11.871 -0.473 -0.711 1.00 0.00 H new ATOM 111 N GLY A 8 5.361 -6.928 -2.326 1.00 0.00 N ATOM 112 CA GLY A 8 4.382 -8.024 -2.331 1.00 0.00 C ATOM 113 C GLY A 8 3.414 -8.188 -1.132 1.00 0.00 C ATOM 114 O GLY A 8 2.589 -9.105 -1.198 1.00 0.00 O ATOM 0 H GLY A 8 5.034 -6.122 -2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.774 -7.915 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.937 -8.957 -2.433 1.00 0.00 H new ATOM 118 N LYS A 9 3.491 -7.326 -0.092 1.00 0.00 N ATOM 119 CA LYS A 9 2.494 -7.295 1.035 1.00 0.00 C ATOM 120 C LYS A 9 2.239 -5.773 1.290 1.00 0.00 C ATOM 121 O LYS A 9 3.202 -5.055 1.599 1.00 0.00 O ATOM 122 CB LYS A 9 3.067 -8.019 2.289 1.00 0.00 C ATOM 123 CG LYS A 9 2.046 -8.288 3.427 1.00 0.00 C ATOM 124 CD LYS A 9 2.635 -9.009 4.660 1.00 0.00 C ATOM 125 CE LYS A 9 1.642 -9.298 5.805 1.00 0.00 C ATOM 126 NZ LYS A 9 1.363 -8.129 6.668 1.00 0.00 N ATOM 0 H LYS A 9 4.234 -6.633 0.002 1.00 0.00 H new ATOM 0 HA LYS A 9 1.566 -7.817 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.494 -8.971 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.884 -7.421 2.691 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.620 -7.337 3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.227 -8.887 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.068 -9.954 4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.451 -8.404 5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.704 -9.654 5.378 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.038 -10.105 6.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.689 -8.400 7.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.248 -7.801 7.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.955 -7.363 6.094 1.00 0.00 H new ATOM 140 N CYS A 10 0.974 -5.292 1.176 1.00 0.00 N ATOM 141 CA CYS A 10 0.711 -3.849 0.951 1.00 0.00 C ATOM 142 C CYS A 10 0.797 -3.011 2.264 1.00 0.00 C ATOM 143 O CYS A 10 0.214 -3.426 3.272 1.00 0.00 O ATOM 144 CB CYS A 10 -0.682 -3.735 0.316 1.00 0.00 C ATOM 145 SG CYS A 10 -1.064 -2.018 -0.071 1.00 0.00 S ATOM 0 H CYS A 10 0.136 -5.870 1.235 1.00 0.00 H new ATOM 0 HA CYS A 10 1.477 -3.439 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.724 -4.336 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.432 -4.135 0.998 1.00 0.00 H new ATOM 150 N ARG A 11 1.392 -1.800 2.187 1.00 0.00 N ATOM 151 CA ARG A 11 1.289 -0.737 3.174 1.00 0.00 C ATOM 152 C ARG A 11 0.134 0.193 2.744 1.00 0.00 C ATOM 153 O ARG A 11 0.132 0.779 1.658 1.00 0.00 O ATOM 154 CB ARG A 11 2.623 0.023 3.238 1.00 0.00 C ATOM 155 CG ARG A 11 3.491 0.412 1.987 1.00 0.00 C ATOM 156 CD ARG A 11 4.504 -0.648 1.498 1.00 0.00 C ATOM 157 NE ARG A 11 5.553 -0.772 2.537 1.00 0.00 N ATOM 158 CZ ARG A 11 6.395 -1.816 2.734 1.00 0.00 C ATOM 159 NH1 ARG A 11 6.635 -2.805 1.862 1.00 0.00 N ATOM 160 NH2 ARG A 11 7.051 -1.853 3.879 1.00 0.00 N ATOM 0 H ARG A 11 1.980 -1.540 1.395 1.00 0.00 H new ATOM 0 HA ARG A 11 1.082 -1.134 4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.413 0.956 3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.274 -0.565 3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.817 0.647 1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.038 1.325 2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.009 -1.606 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.941 -0.350 0.545 1.00 0.00 H new ATOM 0 HE ARG A 11 5.653 0.017 3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.164 -2.813 0.957 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.289 -3.550 2.103 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.913 -1.115 4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.696 -2.619 4.073 1.00 0.00 H new ATOM 174 N ARG A 12 -0.808 0.292 3.671 1.00 0.00 N ATOM 175 CA ARG A 12 -1.857 1.318 3.760 1.00 0.00 C ATOM 176 C ARG A 12 -1.401 2.353 4.842 1.00 0.00 C ATOM 177 O ARG A 12 -1.745 2.213 6.022 1.00 0.00 O ATOM 178 CB ARG A 12 -3.265 0.640 3.908 1.00 0.00 C ATOM 179 CG ARG A 12 -3.632 -0.071 5.232 1.00 0.00 C ATOM 180 CD ARG A 12 -4.963 -0.846 5.279 1.00 0.00 C ATOM 181 NE ARG A 12 -6.154 0.033 5.451 1.00 0.00 N ATOM 182 CZ ARG A 12 -7.418 -0.372 5.739 1.00 0.00 C ATOM 183 NH1 ARG A 12 -7.821 -1.638 5.920 1.00 0.00 N ATOM 184 NH2 ARG A 12 -8.337 0.569 5.851 1.00 0.00 N ATOM 0 H ARG A 12 -0.871 -0.382 4.434 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.992 1.905 2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.018 1.408 3.730 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.361 -0.092 3.106 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.829 -0.767 5.474 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.652 0.679 6.022 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.074 -1.419 4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.929 -1.563 6.099 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.006 1.036 5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.150 -2.403 5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.798 -1.836 6.134 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.083 1.548 5.722 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.302 0.317 6.066 1.00 0.00 H new ATOM 198 N TYR A 13 -0.572 3.335 4.429 1.00 0.00 N ATOM 199 CA TYR A 13 0.310 4.114 5.340 1.00 0.00 C ATOM 200 C TYR A 13 0.104 5.690 5.364 1.00 0.00 C ATOM 201 O TYR A 13 -0.798 6.134 4.649 1.00 0.00 O ATOM 202 CB TYR A 13 1.825 3.782 4.897 1.00 0.00 C ATOM 203 CG TYR A 13 2.385 3.974 3.451 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.665 4.555 2.414 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.741 3.727 3.243 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.275 4.904 1.238 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.354 4.084 2.061 1.00 0.00 C ATOM 208 CZ TYR A 13 3.621 4.727 1.079 1.00 0.00 C ATOM 209 OH TYR A 13 4.172 5.240 -0.060 1.00 0.00 O ATOM 0 H TYR A 13 -0.491 3.615 3.452 1.00 0.00 H new ATOM 0 HA TYR A 13 0.057 3.809 6.355 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.467 4.372 5.551 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.991 2.734 5.149 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.607 4.734 2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.320 3.249 4.019 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.689 5.321 0.432 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.399 3.863 1.902 1.00 0.00 H new ATOM 0 HH TYR A 13 3.989 4.639 -0.812 1.00 0.00 H new ATOM 234 N GLY A 15 0.707 7.905 3.124 1.00 0.00 N ATOM 235 CA GLY A 15 0.683 8.440 1.767 1.00 0.00 C ATOM 236 C GLY A 15 0.109 7.552 0.642 1.00 0.00 C ATOM 237 O GLY A 15 0.693 7.569 -0.446 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.110 9.367 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.705 8.703 1.495 1.00 0.00 H new ATOM 241 N CYS A 16 -0.996 6.817 0.884 1.00 0.00 N ATOM 242 CA CYS A 16 -1.607 5.874 -0.099 1.00 0.00 C ATOM 243 C CYS A 16 -3.102 6.177 -0.348 1.00 0.00 C ATOM 244 O CYS A 16 -3.534 5.966 -1.480 1.00 0.00 O ATOM 245 CB CYS A 16 -1.391 4.470 0.512 1.00 0.00 C ATOM 246 SG CYS A 16 -2.089 3.218 -0.566 1.00 0.00 S ATOM 0 H CYS A 16 -1.499 6.855 1.770 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.146 5.962 -1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.326 4.286 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.858 4.416 1.495 1.00 0.00 H new ATOM 251 N SER A 17 -3.913 6.545 0.671 1.00 0.00 N ATOM 252 CA SER A 17 -4.983 5.616 1.153 1.00 0.00 C ATOM 253 C SER A 17 -6.256 5.368 0.291 1.00 0.00 C ATOM 254 O SER A 17 -7.093 4.521 0.623 1.00 0.00 O ATOM 255 CB SER A 17 -5.359 6.096 2.568 1.00 0.00 C ATOM 256 OG SER A 17 -4.259 5.939 3.456 1.00 0.00 O ATOM 0 H SER A 17 -3.860 7.437 1.163 1.00 0.00 H new ATOM 0 HA SER A 17 -4.538 4.623 1.098 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.661 7.143 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.214 5.529 2.935 1.00 0.00 H new ATOM 0 HG SER A 17 -4.513 6.250 4.350 1.00 0.00 H new ATOM 262 N SER A 18 -6.289 6.069 -0.830 1.00 0.00 N ATOM 263 CA SER A 18 -7.085 5.713 -2.034 1.00 0.00 C ATOM 264 C SER A 18 -6.587 4.503 -2.893 1.00 0.00 C ATOM 265 O SER A 18 -7.449 3.968 -3.596 1.00 0.00 O ATOM 266 CB SER A 18 -7.136 6.957 -2.940 1.00 0.00 C ATOM 267 OG SER A 18 -7.757 8.050 -2.273 1.00 0.00 O ATOM 0 H SER A 18 -5.754 6.929 -0.950 1.00 0.00 H new ATOM 0 HA SER A 18 -8.052 5.390 -1.648 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.125 7.235 -3.238 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.685 6.724 -3.853 1.00 0.00 H new ATOM 0 HG SER A 18 -7.776 8.828 -2.868 1.00 0.00 H new ATOM 273 N ALA A 19 -5.276 4.114 -2.888 1.00 0.00 N ATOM 274 CA ALA A 19 -4.648 3.306 -3.975 1.00 0.00 C ATOM 275 C ALA A 19 -5.132 1.816 -4.009 1.00 0.00 C ATOM 276 O ALA A 19 -4.511 0.898 -3.449 1.00 0.00 O ATOM 277 CB ALA A 19 -3.111 3.385 -3.833 1.00 0.00 C ATOM 0 H ALA A 19 -4.631 4.351 -2.134 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.964 3.733 -4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.642 2.798 -4.623 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.791 4.424 -3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.815 2.989 -2.862 1.00 0.00 H new ATOM 283 N SER A 20 -6.273 1.624 -4.699 1.00 0.00 N ATOM 284 CA SER A 20 -6.889 0.242 -4.897 1.00 0.00 C ATOM 285 C SER A 20 -6.194 -0.837 -5.744 1.00 0.00 C ATOM 286 O SER A 20 -6.590 -2.012 -5.752 1.00 0.00 O ATOM 287 CB SER A 20 -8.314 0.377 -5.426 1.00 0.00 C ATOM 288 OG SER A 20 -8.961 -0.839 -5.802 1.00 0.00 O ATOM 0 H SER A 20 -6.802 2.380 -5.134 1.00 0.00 H new ATOM 0 HA SER A 20 -6.786 -0.144 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.919 0.866 -4.662 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.298 1.039 -6.292 1.00 0.00 H new ATOM 0 HG SER A 20 -8.286 -1.510 -6.035 1.00 0.00 H new ATOM 294 N CYS A 21 -5.028 -0.465 -6.218 1.00 0.00 N ATOM 295 CA CYS A 21 -3.818 -1.352 -6.326 1.00 0.00 C ATOM 296 C CYS A 21 -3.638 -2.475 -5.222 1.00 0.00 C ATOM 297 O CYS A 21 -3.043 -3.507 -5.547 1.00 0.00 O ATOM 298 CB CYS A 21 -2.575 -0.435 -6.304 1.00 0.00 C ATOM 299 SG CYS A 21 -1.106 -1.359 -6.807 1.00 0.00 S ATOM 0 H CYS A 21 -4.856 0.482 -6.557 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.952 -1.913 -7.251 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.727 0.412 -6.973 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.432 -0.028 -5.303 1.00 0.00 H new ATOM 304 N CYS A 22 -4.156 -2.265 -3.972 1.00 0.00 N ATOM 305 CA CYS A 22 -4.125 -3.242 -2.873 1.00 0.00 C ATOM 306 C CYS A 22 -5.466 -4.049 -2.833 1.00 0.00 C ATOM 307 O CYS A 22 -5.472 -5.189 -3.301 1.00 0.00 O ATOM 308 CB CYS A 22 -3.615 -2.435 -1.653 1.00 0.00 C ATOM 309 SG CYS A 22 -1.882 -2.014 -1.877 1.00 0.00 S ATOM 0 H CYS A 22 -4.612 -1.390 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.436 -4.083 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.206 -1.527 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.741 -3.019 -0.741 1.00 0.00 H new ATOM 314 N GLN A 23 -6.596 -3.473 -2.361 1.00 0.00 N ATOM 315 CA GLN A 23 -8.026 -3.760 -2.662 1.00 0.00 C ATOM 316 C GLN A 23 -8.329 -4.694 -3.883 1.00 0.00 C ATOM 317 O GLN A 23 -7.554 -4.673 -4.845 1.00 0.00 O ATOM 318 CB GLN A 23 -8.682 -2.355 -2.888 1.00 0.00 C ATOM 319 CG GLN A 23 -8.404 -1.172 -1.905 1.00 0.00 C ATOM 320 CD GLN A 23 -9.174 -1.224 -0.581 1.00 0.00 C ATOM 321 OE1 GLN A 23 -10.303 -0.745 -0.486 1.00 0.00 O ATOM 322 NE2 GLN A 23 -8.588 -1.800 0.457 1.00 0.00 N ATOM 0 H GLN A 23 -6.525 -2.712 -1.686 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.429 -4.332 -1.826 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.387 -2.020 -3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.761 -2.506 -2.910 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.337 -1.148 -1.685 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.646 -0.237 -2.410 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.651 -2.192 0.361 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.073 -1.852 1.353 1.00 0.00 H new