USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 120 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 10 CYS SG : rot 171:sc= -2.91 USER MOD Set 1.2: A 13 CYS SG : rot -52:sc= -0.622 USER MOD Set 1.3: A 18 HIS : no HE2:sc= -2.77! K(o=-7.2!,f=-8.7) USER MOD Set 1.4: A 23 CYS SG : rot 68:sc= -0.948 USER MOD Single : A 9 THR OG1 : rot 30:sc= 0.212 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -152:sc= -0.106 (180deg=-1.07) USER MOD Single : A 22 ASN : amide:sc= -1.61! C(o=-1.6!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N THR A 9 -12.177 -4.802 -1.729 1.00 0.00 N ATOM 88 CA THR A 9 -11.420 -5.547 -2.727 1.00 0.00 C ATOM 89 C THR A 9 -12.133 -6.840 -3.105 1.00 0.00 C ATOM 90 O THR A 9 -12.883 -7.404 -2.307 1.00 0.00 O ATOM 91 CB THR A 9 -10.004 -5.884 -2.222 1.00 0.00 C ATOM 92 OG1 THR A 9 -9.384 -4.711 -1.685 1.00 0.00 O ATOM 93 CG2 THR A 9 -9.148 -6.447 -3.347 1.00 0.00 C ATOM 0 HA THR A 9 -11.342 -4.908 -3.606 1.00 0.00 H new ATOM 0 HB THR A 9 -10.091 -6.639 -1.440 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.071 -4.120 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.153 -6.677 -2.967 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.608 -7.356 -3.734 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.069 -5.711 -4.147 1.00 0.00 H new ATOM 101 N CYS A 10 -11.896 -7.306 -4.327 1.00 0.00 N ATOM 102 CA CYS A 10 -12.516 -8.533 -4.812 1.00 0.00 C ATOM 103 C CYS A 10 -12.293 -9.680 -3.830 1.00 0.00 C ATOM 104 O CYS A 10 -11.175 -10.173 -3.678 1.00 0.00 O ATOM 105 CB CYS A 10 -11.952 -8.906 -6.184 1.00 0.00 C ATOM 106 SG CYS A 10 -12.595 -10.475 -6.851 1.00 0.00 S ATOM 0 H CYS A 10 -11.278 -6.852 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.588 -8.358 -4.902 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -12.178 -8.105 -6.888 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.866 -8.972 -6.113 1.00 0.00 H new ATOM 0 HG CYS A 10 -12.207 -10.614 -8.084 1.00 0.00 H new ATOM 111 N PHE A 11 -13.364 -10.099 -3.165 1.00 0.00 N ATOM 112 CA PHE A 11 -13.286 -11.187 -2.197 1.00 0.00 C ATOM 113 C PHE A 11 -13.139 -12.533 -2.901 1.00 0.00 C ATOM 114 O PHE A 11 -13.014 -13.573 -2.255 1.00 0.00 O ATOM 115 CB PHE A 11 -14.532 -11.198 -1.308 1.00 0.00 C ATOM 116 CG PHE A 11 -14.441 -12.162 -0.160 1.00 0.00 C ATOM 117 CD1 PHE A 11 -13.508 -11.973 0.847 1.00 0.00 C ATOM 118 CD2 PHE A 11 -15.288 -13.255 -0.087 1.00 0.00 C ATOM 119 CE1 PHE A 11 -13.421 -12.859 1.904 1.00 0.00 C ATOM 120 CE2 PHE A 11 -15.207 -14.144 0.968 1.00 0.00 C ATOM 121 CZ PHE A 11 -14.273 -13.945 1.966 1.00 0.00 C ATOM 0 H PHE A 11 -14.297 -9.702 -3.279 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.406 -11.024 -1.576 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.698 -10.194 -0.917 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.400 -11.451 -1.916 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.842 -11.124 0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -16.021 -13.415 -0.864 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.687 -12.703 2.681 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -15.873 -14.993 1.012 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.209 -14.637 2.793 1.00 0.00 H new ATOM 131 N ARG A 12 -13.154 -12.503 -4.230 1.00 0.00 N ATOM 132 CA ARG A 12 -13.024 -13.720 -5.023 1.00 0.00 C ATOM 133 C ARG A 12 -11.562 -14.140 -5.138 1.00 0.00 C ATOM 134 O ARG A 12 -11.153 -15.163 -4.587 1.00 0.00 O ATOM 135 CB ARG A 12 -13.617 -13.511 -6.417 1.00 0.00 C ATOM 136 CG ARG A 12 -14.063 -14.799 -7.089 1.00 0.00 C ATOM 137 CD ARG A 12 -14.904 -14.521 -8.325 1.00 0.00 C ATOM 138 NE ARG A 12 -14.946 -15.668 -9.228 1.00 0.00 N ATOM 139 CZ ARG A 12 -15.572 -16.804 -8.945 1.00 0.00 C ATOM 140 NH1 ARG A 12 -16.207 -16.945 -7.789 1.00 0.00 N ATOM 141 NH2 ARG A 12 -15.565 -17.803 -9.818 1.00 0.00 N ATOM 0 H ARG A 12 -13.255 -11.650 -4.780 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.573 -14.514 -4.517 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.470 -12.836 -6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -12.876 -13.020 -7.048 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.188 -15.387 -7.368 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.638 -15.398 -6.383 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -15.918 -14.261 -8.022 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -14.498 -13.658 -8.853 1.00 0.00 H new ATOM 0 HE ARG A 12 -14.468 -15.592 -10.126 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.215 -16.180 -7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -16.687 -17.819 -7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.078 -17.699 -10.708 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -16.046 -18.675 -9.599 1.00 0.00 H new ATOM 155 N CYS A 13 -10.778 -13.344 -5.857 1.00 0.00 N ATOM 156 CA CYS A 13 -9.361 -13.633 -6.046 1.00 0.00 C ATOM 157 C CYS A 13 -8.507 -12.829 -5.070 1.00 0.00 C ATOM 158 O CYS A 13 -7.418 -13.253 -4.686 1.00 0.00 O ATOM 159 CB CYS A 13 -8.943 -13.320 -7.484 1.00 0.00 C ATOM 160 SG CYS A 13 -8.996 -11.548 -7.905 1.00 0.00 S ATOM 0 H CYS A 13 -11.100 -12.493 -6.319 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.203 -14.694 -5.851 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.931 -13.691 -7.646 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.595 -13.864 -8.167 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.163 -11.064 -7.599 1.00 0.00 H new ATOM 165 N GLY A 14 -9.011 -11.664 -4.672 1.00 0.00 N ATOM 166 CA GLY A 14 -8.282 -10.819 -3.744 1.00 0.00 C ATOM 167 C GLY A 14 -7.505 -9.723 -4.446 1.00 0.00 C ATOM 168 O GLY A 14 -6.388 -9.392 -4.049 1.00 0.00 O ATOM 0 H GLY A 14 -9.910 -11.291 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.982 -10.370 -3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.594 -11.432 -3.162 1.00 0.00 H new ATOM 172 N LYS A 15 -8.097 -9.158 -5.493 1.00 0.00 N ATOM 173 CA LYS A 15 -7.454 -8.093 -6.253 1.00 0.00 C ATOM 174 C LYS A 15 -8.369 -6.877 -6.366 1.00 0.00 C ATOM 175 O LYS A 15 -9.546 -6.986 -6.709 1.00 0.00 O ATOM 176 CB LYS A 15 -7.076 -8.591 -7.650 1.00 0.00 C ATOM 177 CG LYS A 15 -5.925 -9.582 -7.651 1.00 0.00 C ATOM 178 CD LYS A 15 -4.585 -8.880 -7.789 1.00 0.00 C ATOM 179 CE LYS A 15 -4.183 -8.728 -9.249 1.00 0.00 C ATOM 180 NZ LYS A 15 -2.730 -8.441 -9.397 1.00 0.00 N ATOM 0 H LYS A 15 -9.022 -9.420 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.549 -7.798 -5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.948 -9.059 -8.108 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.809 -7.736 -8.272 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.941 -10.160 -6.727 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.053 -10.289 -8.471 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.638 -7.897 -7.321 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.820 -9.446 -7.257 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.430 -9.641 -9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.760 -7.922 -9.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.496 -8.344 -10.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.499 -7.556 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.178 -9.222 -8.987 1.00 0.00 H new ATOM 194 N PRO A 16 -7.816 -5.691 -6.072 1.00 0.00 N ATOM 195 CA PRO A 16 -8.564 -4.432 -6.136 1.00 0.00 C ATOM 196 C PRO A 16 -8.903 -4.030 -7.567 1.00 0.00 C ATOM 197 O PRO A 16 -8.587 -4.748 -8.515 1.00 0.00 O ATOM 198 CB PRO A 16 -7.605 -3.417 -5.508 1.00 0.00 C ATOM 199 CG PRO A 16 -6.248 -3.995 -5.725 1.00 0.00 C ATOM 200 CD PRO A 16 -6.418 -5.487 -5.657 1.00 0.00 C ATOM 0 HA PRO A 16 -9.525 -4.503 -5.626 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.699 -2.439 -5.980 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.812 -3.280 -4.447 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.845 -3.692 -6.691 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.549 -3.647 -4.964 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.723 -6.001 -6.321 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.238 -5.866 -4.651 1.00 0.00 H new ATOM 208 N GLY A 17 -9.548 -2.877 -7.717 1.00 0.00 N ATOM 209 CA GLY A 17 -9.919 -2.400 -9.036 1.00 0.00 C ATOM 210 C GLY A 17 -11.272 -2.919 -9.481 1.00 0.00 C ATOM 211 O GLY A 17 -12.010 -2.227 -10.184 1.00 0.00 O ATOM 0 H GLY A 17 -9.820 -2.265 -6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.934 -1.310 -9.034 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.161 -2.707 -9.756 1.00 0.00 H new ATOM 215 N HIS A 18 -11.599 -4.141 -9.074 1.00 0.00 N ATOM 216 CA HIS A 18 -12.872 -4.753 -9.436 1.00 0.00 C ATOM 217 C HIS A 18 -13.521 -5.415 -8.224 1.00 0.00 C ATOM 218 O HIS A 18 -12.942 -5.449 -7.139 1.00 0.00 O ATOM 219 CB HIS A 18 -12.669 -5.784 -10.547 1.00 0.00 C ATOM 220 CG HIS A 18 -11.875 -6.979 -10.118 1.00 0.00 C ATOM 221 ND1 HIS A 18 -10.498 -7.024 -10.165 1.00 0.00 N ATOM 222 CD2 HIS A 18 -12.272 -8.177 -9.628 1.00 0.00 C ATOM 223 CE1 HIS A 18 -10.082 -8.198 -9.726 1.00 0.00 C ATOM 224 NE2 HIS A 18 -11.140 -8.916 -9.393 1.00 0.00 N ATOM 0 H HIS A 18 -11.000 -4.727 -8.493 1.00 0.00 H new ATOM 0 HA HIS A 18 -13.535 -3.967 -9.797 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.643 -6.115 -10.906 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.165 -5.306 -11.387 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.894 -6.268 -10.489 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.290 -8.492 -9.454 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.053 -8.517 -9.652 1.00 0.00 H new ATOM 232 N TYR A 19 -14.727 -5.938 -8.418 1.00 0.00 N ATOM 233 CA TYR A 19 -15.456 -6.596 -7.340 1.00 0.00 C ATOM 234 C TYR A 19 -15.664 -8.076 -7.647 1.00 0.00 C ATOM 235 O TYR A 19 -15.617 -8.494 -8.805 1.00 0.00 O ATOM 236 CB TYR A 19 -16.807 -5.914 -7.120 1.00 0.00 C ATOM 237 CG TYR A 19 -17.372 -5.273 -8.367 1.00 0.00 C ATOM 238 CD1 TYR A 19 -16.680 -4.267 -9.029 1.00 0.00 C ATOM 239 CD2 TYR A 19 -18.599 -5.673 -8.883 1.00 0.00 C ATOM 240 CE1 TYR A 19 -17.192 -3.678 -10.169 1.00 0.00 C ATOM 241 CE2 TYR A 19 -19.118 -5.090 -10.023 1.00 0.00 C ATOM 242 CZ TYR A 19 -18.412 -4.093 -10.662 1.00 0.00 C ATOM 243 OH TYR A 19 -18.926 -3.510 -11.797 1.00 0.00 O ATOM 0 H TYR A 19 -15.220 -5.919 -9.311 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.862 -6.513 -6.430 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -17.519 -6.649 -6.745 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -16.699 -5.153 -6.347 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -15.725 -3.939 -8.646 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -19.156 -6.453 -8.385 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.640 -2.897 -10.671 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -20.072 -5.414 -10.412 1.00 0.00 H new ATOM 0 HH TYR A 19 -19.791 -3.917 -12.011 1.00 0.00 H new ATOM 253 N ILE A 20 -15.896 -8.863 -6.602 1.00 0.00 N ATOM 254 CA ILE A 20 -16.114 -10.296 -6.759 1.00 0.00 C ATOM 255 C ILE A 20 -17.140 -10.580 -7.851 1.00 0.00 C ATOM 256 O ILE A 20 -17.086 -11.615 -8.516 1.00 0.00 O ATOM 257 CB ILE A 20 -16.589 -10.941 -5.444 1.00 0.00 C ATOM 258 CG1 ILE A 20 -17.017 -12.390 -5.686 1.00 0.00 C ATOM 259 CG2 ILE A 20 -17.734 -10.138 -4.844 1.00 0.00 C ATOM 260 CD1 ILE A 20 -16.796 -13.293 -4.493 1.00 0.00 C ATOM 0 H ILE A 20 -15.938 -8.533 -5.638 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.156 -10.731 -7.042 1.00 0.00 H new ATOM 0 HB ILE A 20 -15.760 -10.941 -4.736 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -18.073 -12.408 -5.954 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -16.465 -12.786 -6.538 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -18.059 -10.606 -3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -17.398 -9.121 -4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -18.567 -10.110 -5.547 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -17.122 -14.304 -4.737 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.737 -13.305 -4.237 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -17.370 -12.922 -3.644 1.00 0.00 H new ATOM 272 N LYS A 21 -18.074 -9.652 -8.033 1.00 0.00 N ATOM 273 CA LYS A 21 -19.112 -9.799 -9.046 1.00 0.00 C ATOM 274 C LYS A 21 -18.571 -9.460 -10.432 1.00 0.00 C ATOM 275 O LYS A 21 -18.960 -10.071 -11.426 1.00 0.00 O ATOM 276 CB LYS A 21 -20.305 -8.899 -8.718 1.00 0.00 C ATOM 277 CG LYS A 21 -20.485 -8.645 -7.232 1.00 0.00 C ATOM 278 CD LYS A 21 -21.845 -8.039 -6.930 1.00 0.00 C ATOM 279 CE LYS A 21 -22.892 -9.115 -6.682 1.00 0.00 C ATOM 280 NZ LYS A 21 -23.546 -9.553 -7.946 1.00 0.00 N ATOM 0 H LYS A 21 -18.133 -8.790 -7.491 1.00 0.00 H new ATOM 0 HA LYS A 21 -19.439 -10.839 -9.047 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -20.180 -7.944 -9.229 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -21.213 -9.355 -9.113 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -20.374 -9.582 -6.686 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -19.701 -7.975 -6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -21.771 -7.394 -6.055 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -22.158 -7.411 -7.764 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -22.424 -9.973 -6.199 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -23.648 -8.735 -5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -24.509 -9.887 -7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -23.591 -8.753 -8.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -22.995 -10.325 -8.372 1.00 0.00 H new ATOM 294 N ASN A 22 -17.672 -8.483 -10.488 1.00 0.00 N ATOM 295 CA ASN A 22 -17.077 -8.064 -11.752 1.00 0.00 C ATOM 296 C ASN A 22 -15.687 -8.667 -11.926 1.00 0.00 C ATOM 297 O ASN A 22 -14.896 -8.205 -12.750 1.00 0.00 O ATOM 298 CB ASN A 22 -16.996 -6.537 -11.820 1.00 0.00 C ATOM 299 CG ASN A 22 -16.234 -6.052 -13.038 1.00 0.00 C ATOM 300 OD1 ASN A 22 -16.562 -6.405 -14.171 1.00 0.00 O ATOM 301 ND2 ASN A 22 -15.209 -5.240 -12.809 1.00 0.00 N ATOM 0 H ASN A 22 -17.340 -7.967 -9.673 1.00 0.00 H new ATOM 0 HA ASN A 22 -17.713 -8.424 -12.561 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -18.004 -6.123 -11.837 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -16.512 -6.161 -10.919 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.657 -4.882 -13.589 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.973 -4.974 -11.853 1.00 0.00 H new ATOM 308 N CYS A 23 -15.394 -9.701 -11.144 1.00 0.00 N ATOM 309 CA CYS A 23 -14.100 -10.368 -11.210 1.00 0.00 C ATOM 310 C CYS A 23 -13.951 -11.137 -12.520 1.00 0.00 C ATOM 311 O CYS A 23 -14.861 -11.838 -12.964 1.00 0.00 O ATOM 312 CB CYS A 23 -13.933 -11.320 -10.025 1.00 0.00 C ATOM 313 SG CYS A 23 -12.319 -12.164 -9.971 1.00 0.00 S ATOM 0 H CYS A 23 -16.036 -10.095 -10.457 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.323 -9.605 -11.167 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -14.069 -10.759 -9.100 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -14.723 -12.071 -10.062 1.00 0.00 H new ATOM 0 HG CYS A 23 -11.383 -11.295 -9.731 1.00 0.00 H new ATOM 318 N PRO A 24 -12.776 -11.005 -13.153 1.00 0.00 N ATOM 319 CA PRO A 24 -12.479 -11.681 -14.419 1.00 0.00 C ATOM 320 C PRO A 24 -12.330 -13.189 -14.251 1.00 0.00 C ATOM 321 O PRO A 24 -12.910 -13.969 -15.007 1.00 0.00 O ATOM 322 CB PRO A 24 -11.149 -11.057 -14.851 1.00 0.00 C ATOM 323 CG PRO A 24 -10.516 -10.600 -13.582 1.00 0.00 C ATOM 324 CD PRO A 24 -11.646 -10.187 -12.681 1.00 0.00 C ATOM 0 HA PRO A 24 -13.281 -11.555 -15.146 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.521 -11.782 -15.368 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -11.306 -10.225 -15.537 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.928 -11.399 -13.130 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.837 -9.767 -13.763 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.417 -10.384 -11.634 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.858 -9.121 -12.766 1.00 0.00 H new