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 -36:sc= 0.0664 USER MOD Single : A 17 SER OG : rot -19:sc= 0.385 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 2.956 3.216 -2.050 1.00 0.00 N ATOM 52 CA CYS A 4 1.835 2.280 -1.645 1.00 0.00 C ATOM 53 C CYS A 4 1.799 0.882 -2.325 1.00 0.00 C ATOM 54 O CYS A 4 1.167 0.010 -1.730 1.00 0.00 O ATOM 55 CB CYS A 4 0.496 2.986 -1.991 1.00 0.00 C ATOM 56 SG CYS A 4 -0.797 2.124 -1.062 1.00 0.00 S ATOM 0 HA CYS A 4 2.001 2.082 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.532 4.041 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.299 2.941 -3.062 1.00 0.00 H new ATOM 61 N CYS A 5 2.303 0.753 -3.569 1.00 0.00 N ATOM 62 CA CYS A 5 2.045 -0.479 -4.447 1.00 0.00 C ATOM 63 C CYS A 5 3.148 -1.577 -4.604 1.00 0.00 C ATOM 64 O CYS A 5 3.005 -2.530 -5.381 1.00 0.00 O ATOM 65 CB CYS A 5 1.671 0.094 -5.831 1.00 0.00 C ATOM 66 SG CYS A 5 0.606 -1.031 -6.767 1.00 0.00 S ATOM 0 H CYS A 5 2.888 1.461 -4.013 1.00 0.00 H new ATOM 0 HA CYS A 5 1.277 -1.054 -3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.164 1.050 -5.702 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.580 0.290 -6.400 1.00 0.00 H new ATOM 71 N LEU A 6 4.212 -1.408 -3.831 1.00 0.00 N ATOM 72 CA LEU A 6 5.566 -1.961 -4.126 1.00 0.00 C ATOM 73 C LEU A 6 6.112 -2.805 -2.929 1.00 0.00 C ATOM 74 O LEU A 6 5.800 -2.546 -1.764 1.00 0.00 O ATOM 75 CB LEU A 6 6.466 -0.723 -4.477 1.00 0.00 C ATOM 76 CG LEU A 6 7.943 -0.786 -5.005 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.140 -1.604 -6.309 1.00 0.00 C ATOM 78 CD2 LEU A 6 8.514 0.642 -5.204 1.00 0.00 C ATOM 0 H LEU A 6 4.178 -0.876 -2.961 1.00 0.00 H new ATOM 0 HA LEU A 6 5.549 -2.660 -4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.909 -0.154 -5.222 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.501 -0.116 -3.572 1.00 0.00 H new ATOM 0 HG LEU A 6 8.491 -1.319 -4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.192 -1.588 -6.593 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.824 -2.634 -6.144 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.542 -1.165 -7.108 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.539 0.576 -5.570 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.903 1.180 -5.929 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.502 1.174 -4.253 1.00 0.00 H new ATOM 90 N TYR A 7 7.000 -3.774 -3.267 1.00 0.00 N ATOM 91 CA TYR A 7 7.732 -4.768 -2.382 1.00 0.00 C ATOM 92 C TYR A 7 6.980 -6.052 -1.936 1.00 0.00 C ATOM 93 O TYR A 7 7.626 -7.050 -1.597 1.00 0.00 O ATOM 94 CB TYR A 7 8.508 -4.140 -1.224 1.00 0.00 C ATOM 95 CG TYR A 7 9.793 -3.368 -1.608 1.00 0.00 C ATOM 96 CD1 TYR A 7 11.017 -4.022 -1.705 1.00 0.00 C ATOM 97 CD2 TYR A 7 9.741 -1.999 -1.851 1.00 0.00 C ATOM 98 CE1 TYR A 7 12.159 -3.322 -2.042 1.00 0.00 C ATOM 99 CE2 TYR A 7 10.887 -1.306 -2.187 1.00 0.00 C ATOM 100 CZ TYR A 7 12.095 -1.966 -2.283 1.00 0.00 C ATOM 101 OH TYR A 7 13.229 -1.274 -2.616 1.00 0.00 O ATOM 0 H TYR A 7 7.257 -3.907 -4.245 1.00 0.00 H new ATOM 0 HA TYR A 7 8.453 -5.143 -3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.843 -3.458 -0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.778 -4.930 -0.523 1.00 0.00 H new ATOM 0 HD1 TYR A 7 11.075 -5.084 -1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.799 -1.476 -1.776 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.105 -3.838 -2.117 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.838 -0.244 -2.375 1.00 0.00 H new ATOM 0 HH TYR A 7 13.007 -0.329 -2.753 1.00 0.00 H new ATOM 111 N GLY A 8 5.661 -6.006 -2.011 1.00 0.00 N ATOM 112 CA GLY A 8 4.767 -7.188 -2.071 1.00 0.00 C ATOM 113 C GLY A 8 3.940 -7.575 -0.818 1.00 0.00 C ATOM 114 O GLY A 8 3.278 -8.616 -0.884 1.00 0.00 O ATOM 0 H GLY A 8 5.150 -5.124 -2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.066 -7.028 -2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.379 -8.049 -2.339 1.00 0.00 H new ATOM 118 N LYS A 9 3.953 -6.768 0.266 1.00 0.00 N ATOM 119 CA LYS A 9 3.034 -6.950 1.444 1.00 0.00 C ATOM 120 C LYS A 9 2.272 -5.590 1.591 1.00 0.00 C ATOM 121 O LYS A 9 2.938 -4.559 1.757 1.00 0.00 O ATOM 122 CB LYS A 9 3.883 -7.303 2.697 1.00 0.00 C ATOM 123 CG LYS A 9 3.092 -7.784 3.951 1.00 0.00 C ATOM 124 CD LYS A 9 3.914 -8.181 5.202 1.00 0.00 C ATOM 125 CE LYS A 9 4.345 -7.033 6.140 1.00 0.00 C ATOM 126 NZ LYS A 9 5.092 -7.555 7.295 1.00 0.00 N ATOM 0 H LYS A 9 4.589 -5.976 0.363 1.00 0.00 H new ATOM 0 HA LYS A 9 2.319 -7.763 1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.594 -8.082 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.465 -6.424 2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.402 -6.991 4.239 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.487 -8.642 3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.328 -8.893 5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.811 -8.703 4.869 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.964 -6.322 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.465 -6.490 6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.372 -6.766 7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.491 -8.215 7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.942 -8.053 6.962 1.00 0.00 H new ATOM 140 N CYS A 10 0.912 -5.579 1.564 1.00 0.00 N ATOM 141 CA CYS A 10 0.127 -4.344 1.293 1.00 0.00 C ATOM 142 C CYS A 10 0.235 -3.237 2.412 1.00 0.00 C ATOM 143 O CYS A 10 -0.578 -3.197 3.341 1.00 0.00 O ATOM 144 CB CYS A 10 -1.312 -4.777 0.926 1.00 0.00 C ATOM 145 SG CYS A 10 -2.498 -3.398 0.869 1.00 0.00 S ATOM 0 H CYS A 10 0.339 -6.407 1.726 1.00 0.00 H new ATOM 0 HA CYS A 10 0.561 -3.815 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.297 -5.272 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.657 -5.512 1.653 1.00 0.00 H new ATOM 150 N ARG A 11 1.180 -2.266 2.260 1.00 0.00 N ATOM 151 CA ARG A 11 1.111 -0.852 2.667 1.00 0.00 C ATOM 152 C ARG A 11 -0.319 -0.209 2.614 1.00 0.00 C ATOM 153 O ARG A 11 -1.004 -0.224 1.586 1.00 0.00 O ATOM 154 CB ARG A 11 2.038 -0.074 1.742 1.00 0.00 C ATOM 155 CG ARG A 11 3.577 -0.295 1.495 1.00 0.00 C ATOM 156 CD ARG A 11 4.049 -1.487 0.631 1.00 0.00 C ATOM 157 NE ARG A 11 3.276 -1.584 -0.633 1.00 0.00 N ATOM 158 CZ ARG A 11 2.805 -2.745 -1.181 1.00 0.00 C ATOM 159 NH1 ARG A 11 3.382 -3.940 -1.054 1.00 0.00 N ATOM 160 NH2 ARG A 11 1.707 -2.718 -1.908 1.00 0.00 N ATOM 0 H ARG A 11 2.073 -2.479 1.815 1.00 0.00 H new ATOM 0 HA ARG A 11 1.404 -0.807 3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.580 -0.146 0.756 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.949 0.965 2.060 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.968 0.614 1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.053 -0.391 2.471 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.109 -1.375 0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.941 -2.413 1.196 1.00 0.00 H new ATOM 0 HE ARG A 11 3.081 -0.716 -1.132 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.242 -4.036 -0.514 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.963 -4.758 -1.497 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.216 -1.837 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.348 -3.579 -2.321 1.00 0.00 H new ATOM 174 N ARG A 12 -0.673 0.360 3.758 1.00 0.00 N ATOM 175 CA ARG A 12 -1.739 1.358 3.965 1.00 0.00 C ATOM 176 C ARG A 12 -1.167 2.449 4.933 1.00 0.00 C ATOM 177 O ARG A 12 -1.356 2.339 6.151 1.00 0.00 O ATOM 178 CB ARG A 12 -3.085 0.636 4.328 1.00 0.00 C ATOM 179 CG ARG A 12 -3.285 0.027 5.725 1.00 0.00 C ATOM 180 CD ARG A 12 -4.593 -0.770 5.927 1.00 0.00 C ATOM 181 NE ARG A 12 -4.417 -1.705 7.063 1.00 0.00 N ATOM 182 CZ ARG A 12 -5.292 -1.949 8.073 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.488 -1.366 8.239 1.00 0.00 N ATOM 184 NH2 ARG A 12 -4.932 -2.843 8.976 1.00 0.00 N ATOM 0 H ARG A 12 -0.198 0.128 4.630 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.029 1.912 3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.889 1.355 4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.227 -0.165 3.603 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.443 -0.632 5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.254 0.831 6.460 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.422 -0.090 6.124 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.842 -1.322 5.020 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.539 -2.224 7.090 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.813 -0.668 7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.073 -1.620 9.035 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.031 -3.315 8.895 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.555 -3.061 9.754 1.00 0.00 H new ATOM 198 N TYR A 13 -0.423 3.449 4.394 1.00 0.00 N ATOM 199 CA TYR A 13 0.482 4.307 5.206 1.00 0.00 C ATOM 200 C TYR A 13 0.243 5.871 5.172 1.00 0.00 C ATOM 201 O TYR A 13 -0.637 6.268 4.404 1.00 0.00 O ATOM 202 CB TYR A 13 1.985 3.956 4.786 1.00 0.00 C ATOM 203 CG TYR A 13 2.538 4.317 3.363 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.892 4.044 2.162 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.739 5.030 3.299 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.378 4.561 0.978 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.221 5.527 2.115 1.00 0.00 C ATOM 208 CZ TYR A 13 3.530 5.308 0.950 1.00 0.00 C ATOM 209 OH TYR A 13 3.991 5.820 -0.233 1.00 0.00 O ATOM 0 H TYR A 13 -0.431 3.682 3.401 1.00 0.00 H new ATOM 0 HA TYR A 13 0.256 4.066 6.245 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.639 4.438 5.513 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.107 2.880 4.911 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.007 3.425 2.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.302 5.194 4.206 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.843 4.375 0.058 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.143 6.090 2.100 1.00 0.00 H new ATOM 0 HH TYR A 13 3.814 5.183 -0.956 1.00 0.00 H new ATOM 234 N GLY A 15 0.828 8.119 2.981 1.00 0.00 N ATOM 235 CA GLY A 15 0.776 8.643 1.623 1.00 0.00 C ATOM 236 C GLY A 15 0.176 7.719 0.537 1.00 0.00 C ATOM 237 O GLY A 15 0.740 7.694 -0.562 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.199 9.567 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.790 8.906 1.322 1.00 0.00 H new ATOM 241 N CYS A 16 -0.935 7.005 0.823 1.00 0.00 N ATOM 242 CA CYS A 16 -1.599 6.067 -0.130 1.00 0.00 C ATOM 243 C CYS A 16 -3.087 6.435 -0.356 1.00 0.00 C ATOM 244 O CYS A 16 -3.535 6.300 -1.492 1.00 0.00 O ATOM 245 CB CYS A 16 -1.408 4.664 0.495 1.00 0.00 C ATOM 246 SG CYS A 16 -2.196 3.432 -0.552 1.00 0.00 S ATOM 0 H CYS A 16 -1.405 7.059 1.727 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.162 6.112 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.346 4.442 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.840 4.637 1.495 1.00 0.00 H new ATOM 251 N SER A 17 -3.877 6.819 0.671 1.00 0.00 N ATOM 252 CA SER A 17 -4.951 5.903 1.186 1.00 0.00 C ATOM 253 C SER A 17 -6.201 5.574 0.316 1.00 0.00 C ATOM 254 O SER A 17 -6.980 4.673 0.648 1.00 0.00 O ATOM 255 CB SER A 17 -5.398 6.435 2.566 1.00 0.00 C ATOM 256 OG SER A 17 -6.307 5.540 3.198 1.00 0.00 O ATOM 0 H SER A 17 -3.808 7.716 1.151 1.00 0.00 H new ATOM 0 HA SER A 17 -4.458 4.931 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.525 6.579 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.869 7.410 2.446 1.00 0.00 H new ATOM 0 HG SER A 17 -6.692 4.938 2.528 1.00 0.00 H new ATOM 262 N SER A 18 -6.282 6.275 -0.801 1.00 0.00 N ATOM 263 CA SER A 18 -7.076 5.872 -1.995 1.00 0.00 C ATOM 264 C SER A 18 -6.521 4.681 -2.849 1.00 0.00 C ATOM 265 O SER A 18 -7.364 4.036 -3.479 1.00 0.00 O ATOM 266 CB SER A 18 -7.240 7.115 -2.891 1.00 0.00 C ATOM 267 OG SER A 18 -7.971 8.127 -2.208 1.00 0.00 O ATOM 0 H SER A 18 -5.795 7.162 -0.927 1.00 0.00 H new ATOM 0 HA SER A 18 -8.018 5.489 -1.603 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.260 7.496 -3.177 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.757 6.842 -3.811 1.00 0.00 H new ATOM 0 HG SER A 18 -8.066 8.911 -2.789 1.00 0.00 H new ATOM 273 N ALA A 19 -5.182 4.419 -2.904 1.00 0.00 N ATOM 274 CA ALA A 19 -4.554 3.610 -3.985 1.00 0.00 C ATOM 275 C ALA A 19 -4.775 2.073 -3.805 1.00 0.00 C ATOM 276 O ALA A 19 -3.943 1.328 -3.266 1.00 0.00 O ATOM 277 CB ALA A 19 -3.062 3.989 -4.029 1.00 0.00 C ATOM 0 H ALA A 19 -4.518 4.759 -2.208 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.030 3.838 -4.939 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.564 3.416 -4.811 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.963 5.054 -4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.601 3.766 -3.067 1.00 0.00 H new ATOM 283 N SER A 20 -5.957 1.654 -4.277 1.00 0.00 N ATOM 284 CA SER A 20 -6.467 0.253 -4.123 1.00 0.00 C ATOM 285 C SER A 20 -5.835 -0.939 -4.940 1.00 0.00 C ATOM 286 O SER A 20 -6.376 -2.049 -5.017 1.00 0.00 O ATOM 287 CB SER A 20 -7.922 0.336 -4.554 1.00 0.00 C ATOM 288 OG SER A 20 -8.694 1.325 -3.875 1.00 0.00 O ATOM 0 H SER A 20 -6.600 2.266 -4.780 1.00 0.00 H new ATOM 0 HA SER A 20 -6.221 -0.013 -3.095 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.958 0.540 -5.624 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.388 -0.637 -4.399 1.00 0.00 H new ATOM 0 HG SER A 20 -9.614 1.311 -4.213 1.00 0.00 H new ATOM 294 N CYS A 21 -4.656 -0.702 -5.482 1.00 0.00 N ATOM 295 CA CYS A 21 -3.564 -1.695 -5.818 1.00 0.00 C ATOM 296 C CYS A 21 -3.621 -3.161 -5.223 1.00 0.00 C ATOM 297 O CYS A 21 -3.217 -4.097 -5.921 1.00 0.00 O ATOM 298 CB CYS A 21 -2.244 -0.964 -5.418 1.00 0.00 C ATOM 299 SG CYS A 21 -0.742 -1.962 -5.611 1.00 0.00 S ATOM 0 H CYS A 21 -4.381 0.248 -5.731 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.673 -1.940 -6.874 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.146 -0.062 -6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.321 -0.644 -4.379 1.00 0.00 H new ATOM 304 N CYS A 22 -4.088 -3.311 -3.965 1.00 0.00 N ATOM 305 CA CYS A 22 -3.977 -4.537 -3.139 1.00 0.00 C ATOM 306 C CYS A 22 -5.329 -5.296 -2.994 1.00 0.00 C ATOM 307 O CYS A 22 -5.491 -6.345 -3.620 1.00 0.00 O ATOM 308 CB CYS A 22 -3.216 -4.060 -1.875 1.00 0.00 C ATOM 309 SG CYS A 22 -4.037 -3.914 -0.298 1.00 0.00 S ATOM 0 H CYS A 22 -4.570 -2.556 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.406 -5.353 -3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.376 -4.741 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.797 -3.081 -2.107 1.00 0.00 H new ATOM 314 N GLN A 23 -6.287 -4.757 -2.214 1.00 0.00 N ATOM 315 CA GLN A 23 -7.766 -4.848 -2.335 1.00 0.00 C ATOM 316 C GLN A 23 -8.376 -5.736 -3.475 1.00 0.00 C ATOM 317 O GLN A 23 -7.819 -5.735 -4.578 1.00 0.00 O ATOM 318 CB GLN A 23 -8.257 -3.381 -2.520 1.00 0.00 C ATOM 319 CG GLN A 23 -7.782 -2.199 -1.619 1.00 0.00 C ATOM 320 CD GLN A 23 -8.306 -2.238 -0.176 1.00 0.00 C ATOM 321 OE1 GLN A 23 -7.705 -2.862 0.697 1.00 0.00 O ATOM 322 NE2 GLN A 23 -9.423 -1.582 0.106 1.00 0.00 N ATOM 0 H GLN A 23 -6.026 -4.193 -1.405 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.108 -5.361 -1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.016 -3.103 -3.546 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.344 -3.408 -2.444 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.692 -2.194 -1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.095 -1.262 -2.079 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.912 -1.068 -0.627 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.794 -1.591 1.056 1.00 0.00 H new