USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=6 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 Set 1.1: A 20 SER OG : rot 155:sc= 1.16 USER MOD Set 1.2: A 23 GLN : amide:sc= 1.11 K(o=2.3,f=0.48!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.162) USER MOD Single : A 13 TYR OH : rot -48:sc= 0.227 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -34:sc= 0.203 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 2.907 3.293 -2.103 1.00 0.00 N ATOM 52 CA CYS A 4 1.782 2.312 -1.822 1.00 0.00 C ATOM 53 C CYS A 4 1.831 0.955 -2.602 1.00 0.00 C ATOM 54 O CYS A 4 1.490 -0.078 -2.016 1.00 0.00 O ATOM 55 CB CYS A 4 0.434 3.032 -2.146 1.00 0.00 C ATOM 56 SG CYS A 4 -0.875 2.164 -1.260 1.00 0.00 S ATOM 0 HA CYS A 4 1.889 2.029 -0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.475 4.077 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.242 3.021 -3.219 1.00 0.00 H new ATOM 61 N CYS A 5 2.173 1.008 -3.907 1.00 0.00 N ATOM 62 CA CYS A 5 1.803 -0.093 -4.904 1.00 0.00 C ATOM 63 C CYS A 5 2.747 -1.310 -5.126 1.00 0.00 C ATOM 64 O CYS A 5 2.511 -2.185 -5.970 1.00 0.00 O ATOM 65 CB CYS A 5 1.584 0.641 -6.240 1.00 0.00 C ATOM 66 SG CYS A 5 0.434 -0.225 -7.343 1.00 0.00 S ATOM 0 H CYS A 5 2.698 1.779 -4.319 1.00 0.00 H new ATOM 0 HA CYS A 5 0.942 -0.598 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.203 1.642 -6.040 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.543 0.760 -6.744 1.00 0.00 H new ATOM 71 N LEU A 6 3.755 -1.334 -4.280 1.00 0.00 N ATOM 72 CA LEU A 6 4.867 -2.319 -4.259 1.00 0.00 C ATOM 73 C LEU A 6 4.399 -3.644 -3.574 1.00 0.00 C ATOM 74 O LEU A 6 3.540 -3.663 -2.686 1.00 0.00 O ATOM 75 CB LEU A 6 6.053 -1.612 -3.536 1.00 0.00 C ATOM 76 CG LEU A 6 7.487 -2.207 -3.330 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.257 -2.535 -4.636 1.00 0.00 C ATOM 78 CD2 LEU A 6 8.346 -1.268 -2.442 1.00 0.00 C ATOM 0 H LEU A 6 3.845 -0.638 -3.540 1.00 0.00 H new ATOM 0 HA LEU A 6 5.189 -2.621 -5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.198 -0.668 -4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.688 -1.369 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 6 7.321 -3.163 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.238 -2.941 -4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.696 -3.269 -5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.379 -1.626 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.339 -1.699 -2.311 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.434 -0.293 -2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.869 -1.151 -1.469 1.00 0.00 H new ATOM 90 N TYR A 7 4.922 -4.756 -4.099 1.00 0.00 N ATOM 91 CA TYR A 7 4.082 -5.912 -4.547 1.00 0.00 C ATOM 92 C TYR A 7 3.876 -7.086 -3.560 1.00 0.00 C ATOM 93 O TYR A 7 2.846 -7.767 -3.598 1.00 0.00 O ATOM 94 CB TYR A 7 4.463 -6.435 -5.967 1.00 0.00 C ATOM 95 CG TYR A 7 5.129 -5.435 -6.950 1.00 0.00 C ATOM 96 CD1 TYR A 7 4.361 -4.551 -7.699 1.00 0.00 C ATOM 97 CD2 TYR A 7 6.512 -5.281 -6.937 1.00 0.00 C ATOM 98 CE1 TYR A 7 4.970 -3.590 -8.482 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.114 -4.321 -7.724 1.00 0.00 C ATOM 100 CZ TYR A 7 6.345 -3.482 -8.504 1.00 0.00 C ATOM 101 OH TYR A 7 6.944 -2.512 -9.264 1.00 0.00 O ATOM 0 H TYR A 7 5.923 -4.897 -4.232 1.00 0.00 H new ATOM 0 HA TYR A 7 3.100 -5.441 -4.586 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.137 -7.282 -5.842 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.557 -6.815 -6.438 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.283 -4.616 -7.669 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.117 -5.916 -6.307 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.368 -2.921 -9.079 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.190 -4.226 -7.730 1.00 0.00 H new ATOM 0 HH TYR A 7 7.917 -2.574 -9.166 1.00 0.00 H new ATOM 111 N GLY A 8 4.901 -7.280 -2.745 1.00 0.00 N ATOM 112 CA GLY A 8 5.009 -8.329 -1.725 1.00 0.00 C ATOM 113 C GLY A 8 4.147 -8.183 -0.440 1.00 0.00 C ATOM 114 O GLY A 8 3.728 -9.238 0.049 1.00 0.00 O ATOM 0 H GLY A 8 5.727 -6.682 -2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.753 -9.279 -2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.054 -8.395 -1.422 1.00 0.00 H new ATOM 118 N LYS A 9 3.892 -6.960 0.114 1.00 0.00 N ATOM 119 CA LYS A 9 3.091 -6.791 1.383 1.00 0.00 C ATOM 120 C LYS A 9 2.213 -5.512 1.186 1.00 0.00 C ATOM 121 O LYS A 9 2.770 -4.463 0.832 1.00 0.00 O ATOM 122 CB LYS A 9 4.060 -6.626 2.595 1.00 0.00 C ATOM 123 CG LYS A 9 3.428 -6.753 4.011 1.00 0.00 C ATOM 124 CD LYS A 9 4.387 -6.574 5.218 1.00 0.00 C ATOM 125 CE LYS A 9 5.218 -7.792 5.686 1.00 0.00 C ATOM 126 NZ LYS A 9 6.402 -8.034 4.839 1.00 0.00 N ATOM 0 H LYS A 9 4.222 -6.082 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 9 2.461 -7.657 1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.849 -7.373 2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.536 -5.648 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.631 -6.014 4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.961 -7.735 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.083 -5.772 4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.793 -6.232 6.066 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.539 -7.633 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.586 -8.680 5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.036 -8.709 5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.100 -8.426 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.906 -7.138 4.682 1.00 0.00 H new ATOM 140 N CYS A 10 0.893 -5.577 1.508 1.00 0.00 N ATOM 141 CA CYS A 10 -0.030 -4.428 1.327 1.00 0.00 C ATOM 142 C CYS A 10 0.180 -3.338 2.427 1.00 0.00 C ATOM 143 O CYS A 10 0.178 -3.691 3.613 1.00 0.00 O ATOM 144 CB CYS A 10 -1.465 -4.977 1.392 1.00 0.00 C ATOM 145 SG CYS A 10 -2.644 -3.651 1.082 1.00 0.00 S ATOM 0 H CYS A 10 0.448 -6.410 1.892 1.00 0.00 H new ATOM 0 HA CYS A 10 0.166 -3.949 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.594 -5.770 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.651 -5.419 2.371 1.00 0.00 H new ATOM 150 N ARG A 11 0.278 -2.050 2.031 1.00 0.00 N ATOM 151 CA ARG A 11 0.258 -0.902 2.929 1.00 0.00 C ATOM 152 C ARG A 11 -0.933 -0.008 2.507 1.00 0.00 C ATOM 153 O ARG A 11 -1.049 0.410 1.349 1.00 0.00 O ATOM 154 CB ARG A 11 1.598 -0.151 2.811 1.00 0.00 C ATOM 155 CG ARG A 11 2.195 0.398 1.468 1.00 0.00 C ATOM 156 CD ARG A 11 3.074 -0.580 0.663 1.00 0.00 C ATOM 157 NE ARG A 11 4.316 -0.804 1.440 1.00 0.00 N ATOM 158 CZ ARG A 11 5.138 -1.880 1.365 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.198 -2.751 0.348 1.00 0.00 N ATOM 160 NH2 ARG A 11 5.967 -2.075 2.374 1.00 0.00 N ATOM 0 H ARG A 11 0.375 -1.786 1.051 1.00 0.00 H new ATOM 0 HA ARG A 11 0.135 -1.201 3.970 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.523 0.706 3.481 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.354 -0.816 3.228 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.370 0.719 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.787 1.285 1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.549 -1.521 0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.305 -0.168 -0.319 1.00 0.00 H new ATOM 0 HE ARG A 11 4.580 -0.073 2.100 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.589 -2.632 -0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.852 -3.533 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.970 -1.430 3.164 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.605 -2.871 2.363 1.00 0.00 H new ATOM 174 N ARG A 12 -1.738 0.312 3.508 1.00 0.00 N ATOM 175 CA ARG A 12 -2.638 1.473 3.565 1.00 0.00 C ATOM 176 C ARG A 12 -2.014 2.475 4.595 1.00 0.00 C ATOM 177 O ARG A 12 -2.365 2.434 5.780 1.00 0.00 O ATOM 178 CB ARG A 12 -4.116 0.984 3.751 1.00 0.00 C ATOM 179 CG ARG A 12 -4.567 0.432 5.123 1.00 0.00 C ATOM 180 CD ARG A 12 -5.985 -0.164 5.221 1.00 0.00 C ATOM 181 NE ARG A 12 -6.080 -1.549 4.673 1.00 0.00 N ATOM 182 CZ ARG A 12 -6.481 -1.899 3.423 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.864 -1.057 2.452 1.00 0.00 N ATOM 184 NH2 ARG A 12 -6.493 -3.188 3.137 1.00 0.00 N ATOM 0 H ARG A 12 -1.790 -0.257 4.353 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.723 2.050 2.644 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.770 1.820 3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.299 0.206 3.010 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.857 -0.338 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.491 1.239 5.851 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.298 -0.171 6.265 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.681 0.481 4.684 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.817 -2.309 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.871 -0.051 2.622 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.148 -1.422 1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.209 -3.869 3.841 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.786 -3.502 2.212 1.00 0.00 H new ATOM 198 N TYR A 13 -1.046 3.309 4.144 1.00 0.00 N ATOM 199 CA TYR A 13 -0.076 3.993 5.035 1.00 0.00 C ATOM 200 C TYR A 13 -0.057 5.575 4.987 1.00 0.00 C ATOM 201 O TYR A 13 -0.820 6.098 4.172 1.00 0.00 O ATOM 202 CB TYR A 13 1.378 3.403 4.706 1.00 0.00 C ATOM 203 CG TYR A 13 2.093 3.627 3.326 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.463 3.719 2.090 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.466 3.887 3.359 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.129 4.248 1.005 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.129 4.397 2.271 1.00 0.00 C ATOM 208 CZ TYR A 13 3.434 4.652 1.113 1.00 0.00 C ATOM 209 OH TYR A 13 3.980 5.376 0.090 1.00 0.00 O ATOM 0 H TYR A 13 -0.915 3.526 3.156 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.400 3.785 6.055 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.051 3.790 5.471 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.316 2.325 4.852 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.446 3.374 1.979 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.019 3.681 4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.617 4.345 0.059 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.189 4.597 2.324 1.00 0.00 H new ATOM 0 HH TYR A 13 3.776 4.941 -0.764 1.00 0.00 H new ATOM 234 N GLY A 15 0.883 7.806 2.889 1.00 0.00 N ATOM 235 CA GLY A 15 0.903 8.392 1.554 1.00 0.00 C ATOM 236 C GLY A 15 0.229 7.586 0.418 1.00 0.00 C ATOM 237 O GLY A 15 0.816 7.538 -0.667 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.422 9.369 1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.943 8.563 1.276 1.00 0.00 H new ATOM 241 N CYS A 16 -0.962 6.986 0.649 1.00 0.00 N ATOM 242 CA CYS A 16 -1.671 6.112 -0.340 1.00 0.00 C ATOM 243 C CYS A 16 -3.130 6.568 -0.583 1.00 0.00 C ATOM 244 O CYS A 16 -3.565 6.494 -1.726 1.00 0.00 O ATOM 245 CB CYS A 16 -1.587 4.692 0.262 1.00 0.00 C ATOM 246 SG CYS A 16 -2.313 3.482 -0.839 1.00 0.00 S ATOM 0 H CYS A 16 -1.468 7.089 1.528 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.212 6.158 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.545 4.436 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.102 4.670 1.222 1.00 0.00 H new ATOM 251 N SER A 17 -3.895 7.037 0.425 1.00 0.00 N ATOM 252 CA SER A 17 -5.058 6.247 0.943 1.00 0.00 C ATOM 253 C SER A 17 -6.351 6.074 0.096 1.00 0.00 C ATOM 254 O SER A 17 -7.253 5.305 0.453 1.00 0.00 O ATOM 255 CB SER A 17 -5.430 6.824 2.322 1.00 0.00 C ATOM 256 OG SER A 17 -5.913 8.154 2.186 1.00 0.00 O ATOM 0 H SER A 17 -3.745 7.931 0.892 1.00 0.00 H new ATOM 0 HA SER A 17 -4.675 5.226 0.937 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.190 6.200 2.792 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.558 6.811 2.976 1.00 0.00 H new ATOM 0 HG SER A 17 -6.148 8.509 3.069 1.00 0.00 H new ATOM 262 N SER A 18 -6.325 6.714 -1.063 1.00 0.00 N ATOM 263 CA SER A 18 -7.074 6.289 -2.286 1.00 0.00 C ATOM 264 C SER A 18 -6.626 4.921 -2.918 1.00 0.00 C ATOM 265 O SER A 18 -7.493 4.129 -3.302 1.00 0.00 O ATOM 266 CB SER A 18 -6.945 7.434 -3.321 1.00 0.00 C ATOM 267 OG SER A 18 -5.629 7.486 -3.859 1.00 0.00 O ATOM 0 H SER A 18 -5.778 7.563 -1.206 1.00 0.00 H new ATOM 0 HA SER A 18 -8.106 6.107 -1.986 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.665 7.285 -4.125 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.187 8.386 -2.848 1.00 0.00 H new ATOM 0 HG SER A 18 -4.984 7.221 -3.171 1.00 0.00 H new ATOM 273 N ALA A 19 -5.288 4.698 -3.015 1.00 0.00 N ATOM 274 CA ALA A 19 -4.679 3.661 -3.873 1.00 0.00 C ATOM 275 C ALA A 19 -4.786 2.269 -3.191 1.00 0.00 C ATOM 276 O ALA A 19 -3.889 1.788 -2.483 1.00 0.00 O ATOM 277 CB ALA A 19 -3.220 4.026 -4.183 1.00 0.00 C ATOM 0 H ALA A 19 -4.601 5.241 -2.493 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.221 3.610 -4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.779 3.256 -4.816 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.187 4.984 -4.701 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.657 4.097 -3.252 1.00 0.00 H new ATOM 283 N SER A 20 -5.937 1.630 -3.457 1.00 0.00 N ATOM 284 CA SER A 20 -6.189 0.163 -3.252 1.00 0.00 C ATOM 285 C SER A 20 -4.950 -0.789 -3.394 1.00 0.00 C ATOM 286 O SER A 20 -4.598 -1.485 -2.445 1.00 0.00 O ATOM 287 CB SER A 20 -7.296 -0.239 -4.269 1.00 0.00 C ATOM 288 OG SER A 20 -6.900 0.022 -5.611 1.00 0.00 O ATOM 0 H SER A 20 -6.751 2.118 -3.831 1.00 0.00 H new ATOM 0 HA SER A 20 -6.480 0.031 -2.210 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.525 -1.299 -4.157 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.211 0.310 -4.047 1.00 0.00 H new ATOM 0 HG SER A 20 -7.392 -0.570 -6.218 1.00 0.00 H new ATOM 294 N CYS A 21 -4.314 -0.716 -4.581 1.00 0.00 N ATOM 295 CA CYS A 21 -3.307 -1.664 -5.199 1.00 0.00 C ATOM 296 C CYS A 21 -2.740 -2.850 -4.336 1.00 0.00 C ATOM 297 O CYS A 21 -1.538 -3.012 -4.094 1.00 0.00 O ATOM 298 CB CYS A 21 -2.280 -0.684 -5.813 1.00 0.00 C ATOM 299 SG CYS A 21 -0.778 -1.513 -6.394 1.00 0.00 S ATOM 0 H CYS A 21 -4.494 0.071 -5.204 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.776 -2.323 -5.929 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.743 -0.155 -6.646 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.011 0.066 -5.069 1.00 0.00 H new ATOM 304 N CYS A 22 -3.724 -3.678 -3.926 1.00 0.00 N ATOM 305 CA CYS A 22 -3.567 -4.831 -3.017 1.00 0.00 C ATOM 306 C CYS A 22 -4.481 -6.065 -3.408 1.00 0.00 C ATOM 307 O CYS A 22 -3.884 -7.124 -3.601 1.00 0.00 O ATOM 308 CB CYS A 22 -3.908 -4.352 -1.602 1.00 0.00 C ATOM 309 SG CYS A 22 -2.629 -3.322 -0.884 1.00 0.00 S ATOM 0 H CYS A 22 -4.689 -3.556 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.539 -5.188 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.844 -3.794 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.072 -5.218 -0.961 1.00 0.00 H new ATOM 314 N GLN A 23 -5.826 -6.112 -3.637 1.00 0.00 N ATOM 315 CA GLN A 23 -6.905 -5.290 -3.028 1.00 0.00 C ATOM 316 C GLN A 23 -8.155 -6.165 -2.702 1.00 0.00 C ATOM 317 O GLN A 23 -8.482 -7.086 -3.459 1.00 0.00 O ATOM 318 CB GLN A 23 -7.251 -4.032 -3.929 1.00 0.00 C ATOM 319 CG GLN A 23 -6.565 -3.615 -5.282 1.00 0.00 C ATOM 320 CD GLN A 23 -7.431 -3.299 -6.522 1.00 0.00 C ATOM 321 OE1 GLN A 23 -7.726 -2.144 -6.822 1.00 0.00 O ATOM 322 NE2 GLN A 23 -7.849 -4.319 -7.254 1.00 0.00 N ATOM 0 H GLN A 23 -6.210 -6.780 -4.306 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.543 -4.895 -2.079 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.312 -4.126 -4.160 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.143 -3.169 -3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.956 -2.734 -5.079 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.882 -4.417 -5.560 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.596 -5.272 -6.993 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.424 -4.152 -8.080 1.00 0.00 H new