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 180:sc= 0 USER MOD Single : A 17 SER OG : rot -18:sc= 0.606 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0322 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 2.699 2.599 -0.937 1.00 0.00 N ATOM 52 CA CYS A 4 2.278 1.262 -0.479 1.00 0.00 C ATOM 53 C CYS A 4 2.498 0.047 -1.433 1.00 0.00 C ATOM 54 O CYS A 4 2.964 -1.000 -0.977 1.00 0.00 O ATOM 55 CB CYS A 4 0.741 1.595 -0.274 1.00 0.00 C ATOM 56 SG CYS A 4 -0.117 2.867 -1.208 1.00 0.00 S ATOM 0 HA CYS A 4 2.859 0.900 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.198 0.666 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.617 1.848 0.779 1.00 0.00 H new ATOM 61 N CYS A 5 2.135 0.194 -2.716 1.00 0.00 N ATOM 62 CA CYS A 5 1.969 -1.012 -3.656 1.00 0.00 C ATOM 63 C CYS A 5 3.209 -1.858 -4.098 1.00 0.00 C ATOM 64 O CYS A 5 3.111 -2.830 -4.858 1.00 0.00 O ATOM 65 CB CYS A 5 1.230 -0.499 -4.899 1.00 0.00 C ATOM 66 SG CYS A 5 0.213 -1.851 -5.535 1.00 0.00 S ATOM 0 H CYS A 5 1.946 1.096 -3.153 1.00 0.00 H new ATOM 0 HA CYS A 5 1.439 -1.744 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.609 0.360 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.941 -0.167 -5.656 1.00 0.00 H new ATOM 71 N LEU A 6 4.326 -1.453 -3.543 1.00 0.00 N ATOM 72 CA LEU A 6 5.693 -1.946 -3.809 1.00 0.00 C ATOM 73 C LEU A 6 6.026 -3.140 -2.866 1.00 0.00 C ATOM 74 O LEU A 6 5.527 -3.249 -1.740 1.00 0.00 O ATOM 75 CB LEU A 6 6.618 -0.702 -3.596 1.00 0.00 C ATOM 76 CG LEU A 6 8.165 -0.658 -3.845 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.594 -0.964 -5.303 1.00 0.00 C ATOM 78 CD2 LEU A 6 8.751 0.711 -3.408 1.00 0.00 C ATOM 0 H LEU A 6 4.323 -0.716 -2.838 1.00 0.00 H new ATOM 0 HA LEU A 6 5.825 -2.342 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.196 0.090 -4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.477 -0.403 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 6 8.572 -1.462 -3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.680 -0.911 -5.381 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.259 -1.964 -5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.146 -0.233 -5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.826 0.721 -3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.279 1.509 -3.982 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.560 0.866 -2.346 1.00 0.00 H new ATOM 90 N TYR A 7 6.911 -4.030 -3.371 1.00 0.00 N ATOM 91 CA TYR A 7 7.378 -5.341 -2.763 1.00 0.00 C ATOM 92 C TYR A 7 6.368 -6.523 -2.670 1.00 0.00 C ATOM 93 O TYR A 7 6.783 -7.678 -2.523 1.00 0.00 O ATOM 94 CB TYR A 7 8.136 -5.157 -1.446 1.00 0.00 C ATOM 95 CG TYR A 7 9.558 -4.556 -1.551 1.00 0.00 C ATOM 96 CD1 TYR A 7 10.665 -5.370 -1.773 1.00 0.00 C ATOM 97 CD2 TYR A 7 9.749 -3.186 -1.410 1.00 0.00 C ATOM 98 CE1 TYR A 7 11.930 -4.821 -1.859 1.00 0.00 C ATOM 99 CE2 TYR A 7 11.016 -2.645 -1.497 1.00 0.00 C ATOM 100 CZ TYR A 7 12.106 -3.460 -1.721 1.00 0.00 C ATOM 101 OH TYR A 7 13.362 -2.919 -1.806 1.00 0.00 O ATOM 0 H TYR A 7 7.359 -3.860 -4.271 1.00 0.00 H new ATOM 0 HA TYR A 7 8.066 -5.676 -3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.541 -4.516 -0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.210 -6.128 -0.956 1.00 0.00 H new ATOM 0 HD1 TYR A 7 10.534 -6.437 -1.879 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.901 -2.541 -1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.783 -5.459 -2.035 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.154 -1.579 -1.389 1.00 0.00 H new ATOM 0 HH TYR A 7 13.309 -1.948 -1.687 1.00 0.00 H new ATOM 111 N GLY A 8 5.096 -6.194 -2.810 1.00 0.00 N ATOM 112 CA GLY A 8 3.982 -7.126 -3.075 1.00 0.00 C ATOM 113 C GLY A 8 3.033 -7.483 -1.901 1.00 0.00 C ATOM 114 O GLY A 8 2.313 -8.474 -2.060 1.00 0.00 O ATOM 0 H GLY A 8 4.783 -5.226 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.376 -6.703 -3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.408 -8.055 -3.454 1.00 0.00 H new ATOM 118 N LYS A 9 3.002 -6.713 -0.782 1.00 0.00 N ATOM 119 CA LYS A 9 2.032 -6.946 0.346 1.00 0.00 C ATOM 120 C LYS A 9 1.485 -5.542 0.748 1.00 0.00 C ATOM 121 O LYS A 9 2.280 -4.628 1.006 1.00 0.00 O ATOM 122 CB LYS A 9 2.753 -7.647 1.533 1.00 0.00 C ATOM 123 CG LYS A 9 1.826 -8.219 2.650 1.00 0.00 C ATOM 124 CD LYS A 9 2.505 -8.974 3.820 1.00 0.00 C ATOM 125 CE LYS A 9 3.055 -8.110 4.973 1.00 0.00 C ATOM 126 NZ LYS A 9 3.646 -8.955 6.023 1.00 0.00 N ATOM 0 H LYS A 9 3.631 -5.925 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 9 1.212 -7.601 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.357 -8.463 1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.440 -6.934 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.254 -7.392 3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.111 -8.896 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.784 -9.678 4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.327 -9.563 3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.806 -7.420 4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.252 -7.505 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.010 -8.353 6.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.920 -9.597 6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.426 -9.513 5.621 1.00 0.00 H new ATOM 140 N CYS A 10 0.145 -5.407 0.844 1.00 0.00 N ATOM 141 CA CYS A 10 -0.536 -4.148 0.687 1.00 0.00 C ATOM 142 C CYS A 10 -0.711 -3.379 2.027 1.00 0.00 C ATOM 143 O CYS A 10 -1.240 -3.967 2.979 1.00 0.00 O ATOM 144 CB CYS A 10 -1.858 -4.664 0.090 1.00 0.00 C ATOM 145 SG CYS A 10 -1.869 -5.965 -1.196 1.00 0.00 S ATOM 0 H CYS A 10 -0.481 -6.189 1.035 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.018 -3.405 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.461 -5.031 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.379 -3.801 -0.325 1.00 0.00 H new ATOM 150 N ARG A 11 -0.316 -2.083 2.088 1.00 0.00 N ATOM 151 CA ARG A 11 -0.407 -1.215 3.263 1.00 0.00 C ATOM 152 C ARG A 11 -1.186 0.081 2.884 1.00 0.00 C ATOM 153 O ARG A 11 -1.240 0.513 1.727 1.00 0.00 O ATOM 154 CB ARG A 11 1.052 -0.964 3.732 1.00 0.00 C ATOM 155 CG ARG A 11 2.200 -0.399 2.853 1.00 0.00 C ATOM 156 CD ARG A 11 3.024 -1.402 2.007 1.00 0.00 C ATOM 157 NE ARG A 11 3.831 -2.226 2.942 1.00 0.00 N ATOM 158 CZ ARG A 11 4.768 -3.158 2.639 1.00 0.00 C ATOM 159 NH1 ARG A 11 5.149 -3.515 1.405 1.00 0.00 N ATOM 160 NH2 ARG A 11 5.359 -3.767 3.650 1.00 0.00 N ATOM 0 H ARG A 11 0.089 -1.606 1.282 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.964 -1.659 4.088 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.977 -0.293 4.588 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.411 -1.922 4.108 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.770 0.338 2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.891 0.134 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.364 -2.034 1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.671 -0.872 1.309 1.00 0.00 H new ATOM 0 HE ARG A 11 3.659 -2.072 3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.722 -3.072 0.591 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.866 -4.230 1.279 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.104 -3.529 4.608 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.071 -4.476 3.473 1.00 0.00 H new ATOM 174 N ARG A 12 -1.772 0.688 3.919 1.00 0.00 N ATOM 175 CA ARG A 12 -2.471 1.988 3.921 1.00 0.00 C ATOM 176 C ARG A 12 -1.779 2.985 4.921 1.00 0.00 C ATOM 177 O ARG A 12 -2.319 3.268 5.998 1.00 0.00 O ATOM 178 CB ARG A 12 -4.025 1.785 4.046 1.00 0.00 C ATOM 179 CG ARG A 12 -4.597 1.224 5.361 1.00 0.00 C ATOM 180 CD ARG A 12 -6.130 1.032 5.396 1.00 0.00 C ATOM 181 NE ARG A 12 -6.469 0.026 6.430 1.00 0.00 N ATOM 182 CZ ARG A 12 -7.463 0.096 7.354 1.00 0.00 C ATOM 183 NH1 ARG A 12 -8.321 1.113 7.513 1.00 0.00 N ATOM 184 NH2 ARG A 12 -7.594 -0.932 8.172 1.00 0.00 N ATOM 0 H ARG A 12 -1.774 0.259 4.845 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.370 2.494 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.499 2.750 3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.337 1.120 3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.124 0.262 5.561 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.314 1.893 6.174 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.623 1.979 5.617 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.490 0.705 4.421 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.891 -0.814 6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.260 1.931 6.907 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.035 1.069 8.240 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.964 -1.730 8.093 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.325 -0.928 8.883 1.00 0.00 H new ATOM 198 N TYR A 13 -0.582 3.500 4.545 1.00 0.00 N ATOM 199 CA TYR A 13 0.296 4.317 5.436 1.00 0.00 C ATOM 200 C TYR A 13 0.538 5.837 5.040 1.00 0.00 C ATOM 201 O TYR A 13 0.071 6.166 3.949 1.00 0.00 O ATOM 202 CB TYR A 13 1.733 3.601 5.474 1.00 0.00 C ATOM 203 CG TYR A 13 2.563 3.288 4.197 1.00 0.00 C ATOM 204 CD1 TYR A 13 2.466 3.992 2.995 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.613 2.392 4.344 1.00 0.00 C ATOM 206 CE1 TYR A 13 3.379 3.793 1.985 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.489 2.163 3.315 1.00 0.00 C ATOM 208 CZ TYR A 13 4.411 2.892 2.164 1.00 0.00 C ATOM 209 OH TYR A 13 5.412 2.708 1.261 1.00 0.00 O ATOM 0 H TYR A 13 -0.192 3.363 3.612 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.235 4.359 6.387 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.368 4.217 6.111 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.591 2.651 5.990 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.664 4.702 2.856 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.741 1.869 5.280 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.289 4.338 1.057 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.247 1.400 3.416 1.00 0.00 H new ATOM 0 HH TYR A 13 6.031 2.025 1.593 1.00 0.00 H new ATOM 234 N GLY A 15 1.169 8.565 3.203 1.00 0.00 N ATOM 235 CA GLY A 15 0.881 9.016 1.831 1.00 0.00 C ATOM 236 C GLY A 15 0.688 7.923 0.759 1.00 0.00 C ATOM 237 O GLY A 15 1.370 7.905 -0.270 1.00 0.00 O ATOM 0 HA2 GLY A 15 -0.021 9.627 1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.696 9.665 1.510 1.00 0.00 H new ATOM 241 N CYS A 16 -0.304 7.091 1.049 1.00 0.00 N ATOM 242 CA CYS A 16 -0.864 6.045 0.160 1.00 0.00 C ATOM 243 C CYS A 16 -2.351 6.335 -0.234 1.00 0.00 C ATOM 244 O CYS A 16 -2.753 5.932 -1.327 1.00 0.00 O ATOM 245 CB CYS A 16 -0.707 4.762 1.017 1.00 0.00 C ATOM 246 SG CYS A 16 -1.480 3.439 0.136 1.00 0.00 S ATOM 0 H CYS A 16 -0.774 7.117 1.954 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.360 5.977 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.347 4.543 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.171 4.894 1.995 1.00 0.00 H new ATOM 251 N SER A 17 -3.201 6.877 0.663 1.00 0.00 N ATOM 252 CA SER A 17 -4.268 6.042 1.287 1.00 0.00 C ATOM 253 C SER A 17 -5.577 5.780 0.487 1.00 0.00 C ATOM 254 O SER A 17 -6.494 5.105 0.973 1.00 0.00 O ATOM 255 CB SER A 17 -4.557 6.707 2.650 1.00 0.00 C ATOM 256 OG SER A 17 -5.519 5.964 3.390 1.00 0.00 O ATOM 0 H SER A 17 -3.180 7.850 0.968 1.00 0.00 H new ATOM 0 HA SER A 17 -3.881 5.025 1.348 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.633 6.784 3.223 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.920 7.723 2.493 1.00 0.00 H new ATOM 0 HG SER A 17 -6.009 5.369 2.785 1.00 0.00 H new ATOM 262 N SER A 18 -5.568 6.261 -0.750 1.00 0.00 N ATOM 263 CA SER A 18 -6.478 5.805 -1.841 1.00 0.00 C ATOM 264 C SER A 18 -6.217 4.377 -2.440 1.00 0.00 C ATOM 265 O SER A 18 -7.045 3.936 -3.245 1.00 0.00 O ATOM 266 CB SER A 18 -6.383 6.860 -2.963 1.00 0.00 C ATOM 267 OG SER A 18 -6.818 8.136 -2.507 1.00 0.00 O ATOM 0 H SER A 18 -4.923 6.993 -1.048 1.00 0.00 H new ATOM 0 HA SER A 18 -7.468 5.710 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.354 6.928 -3.316 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.991 6.548 -3.812 1.00 0.00 H new ATOM 0 HG SER A 18 -6.746 8.786 -3.237 1.00 0.00 H new ATOM 273 N ALA A 19 -5.118 3.671 -2.056 1.00 0.00 N ATOM 274 CA ALA A 19 -4.561 2.507 -2.784 1.00 0.00 C ATOM 275 C ALA A 19 -5.475 1.255 -2.749 1.00 0.00 C ATOM 276 O ALA A 19 -5.402 0.359 -1.894 1.00 0.00 O ATOM 277 CB ALA A 19 -3.181 2.179 -2.197 1.00 0.00 C ATOM 0 H ALA A 19 -4.588 3.903 -1.216 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.483 2.783 -3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.756 1.323 -2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.522 3.040 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.283 1.941 -1.138 1.00 0.00 H new ATOM 283 N SER A 20 -6.290 1.212 -3.809 1.00 0.00 N ATOM 284 CA SER A 20 -6.823 -0.052 -4.395 1.00 0.00 C ATOM 285 C SER A 20 -5.777 -1.167 -4.706 1.00 0.00 C ATOM 286 O SER A 20 -6.068 -2.318 -4.417 1.00 0.00 O ATOM 287 CB SER A 20 -7.511 0.264 -5.733 1.00 0.00 C ATOM 288 OG SER A 20 -6.617 0.847 -6.674 1.00 0.00 O ATOM 0 H SER A 20 -6.608 2.050 -4.297 1.00 0.00 H new ATOM 0 HA SER A 20 -7.486 -0.439 -3.621 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.928 -0.653 -6.150 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.346 0.943 -5.559 1.00 0.00 H new ATOM 0 HG SER A 20 -7.095 1.030 -7.510 1.00 0.00 H new ATOM 294 N CYS A 21 -4.637 -0.762 -5.302 1.00 0.00 N ATOM 295 CA CYS A 21 -3.607 -1.600 -6.026 1.00 0.00 C ATOM 296 C CYS A 21 -3.049 -2.909 -5.357 1.00 0.00 C ATOM 297 O CYS A 21 -2.102 -3.514 -5.873 1.00 0.00 O ATOM 298 CB CYS A 21 -2.497 -0.556 -6.366 1.00 0.00 C ATOM 299 SG CYS A 21 -0.955 -1.225 -7.036 1.00 0.00 S ATOM 0 H CYS A 21 -4.375 0.224 -5.301 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.084 -2.084 -6.878 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.903 0.155 -7.085 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.263 0.004 -5.460 1.00 0.00 H new ATOM 304 N CYS A 22 -3.744 -3.415 -4.326 1.00 0.00 N ATOM 305 CA CYS A 22 -3.821 -4.855 -3.972 1.00 0.00 C ATOM 306 C CYS A 22 -4.619 -5.711 -5.028 1.00 0.00 C ATOM 307 O CYS A 22 -4.011 -6.536 -5.712 1.00 0.00 O ATOM 308 CB CYS A 22 -4.295 -4.835 -2.498 1.00 0.00 C ATOM 309 SG CYS A 22 -3.783 -6.329 -1.661 1.00 0.00 S ATOM 0 H CYS A 22 -4.285 -2.824 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.878 -5.400 -4.026 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.882 -3.965 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.380 -4.742 -2.459 1.00 0.00 H new ATOM 314 N GLN A 23 -5.921 -5.428 -5.252 1.00 0.00 N ATOM 315 CA GLN A 23 -6.716 -5.501 -6.509 1.00 0.00 C ATOM 316 C GLN A 23 -5.898 -5.562 -7.844 1.00 0.00 C ATOM 317 O GLN A 23 -4.829 -4.943 -7.901 1.00 0.00 O ATOM 318 CB GLN A 23 -7.633 -4.227 -6.521 1.00 0.00 C ATOM 319 CG GLN A 23 -8.451 -3.790 -5.259 1.00 0.00 C ATOM 320 CD GLN A 23 -9.844 -4.412 -5.099 1.00 0.00 C ATOM 321 OE1 GLN A 23 -10.838 -3.873 -5.584 1.00 0.00 O ATOM 322 NE2 GLN A 23 -9.946 -5.546 -4.422 1.00 0.00 N ATOM 0 H GLN A 23 -6.507 -5.109 -4.480 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.259 -6.446 -6.491 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.998 -3.384 -6.794 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.350 -4.361 -7.331 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.865 -4.031 -4.372 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.562 -2.706 -5.282 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.112 -5.980 -4.026 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.858 -5.985 -4.297 1.00 0.00 H new