USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=8 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 174:sc= -3.13! USER MOD Set 1.2: A 13 CYS SG : rot -51:sc= -0.731 USER MOD Set 1.3: A 18 HIS : no HE2:sc= -3.44! K(o=-8.4!,f=-10) USER MOD Set 1.4: A 23 CYS SG : rot 68:sc= -1.08 USER MOD Single : A 9 THR OG1 : rot 33:sc= 0.233 USER MOD Single : A 15 LYS NZ :NH3+ 149:sc= -0.318 (180deg=-1.53!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.21! C(o=-2.2!,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 87 N THR A 9 -12.078 -4.807 -1.776 1.00 0.00 N ATOM 88 CA THR A 9 -11.350 -5.574 -2.779 1.00 0.00 C ATOM 89 C THR A 9 -12.103 -6.847 -3.150 1.00 0.00 C ATOM 90 O THR A 9 -12.880 -7.375 -2.355 1.00 0.00 O ATOM 91 CB THR A 9 -9.940 -5.951 -2.285 1.00 0.00 C ATOM 92 OG1 THR A 9 -9.297 -4.803 -1.720 1.00 0.00 O ATOM 93 CG2 THR A 9 -9.097 -6.501 -3.425 1.00 0.00 C ATOM 0 HA THR A 9 -11.260 -4.938 -3.659 1.00 0.00 H new ATOM 0 HB THR A 9 -10.040 -6.724 -1.523 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.968 -4.227 -1.297 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.106 -6.760 -3.052 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.575 -7.391 -3.834 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.005 -5.747 -4.206 1.00 0.00 H new ATOM 101 N CYS A 10 -11.867 -7.336 -4.363 1.00 0.00 N ATOM 102 CA CYS A 10 -12.522 -8.547 -4.841 1.00 0.00 C ATOM 103 C CYS A 10 -12.347 -9.689 -3.844 1.00 0.00 C ATOM 104 O CYS A 10 -11.239 -10.187 -3.642 1.00 0.00 O ATOM 105 CB CYS A 10 -11.959 -8.954 -6.203 1.00 0.00 C ATOM 106 SG CYS A 10 -12.640 -10.513 -6.855 1.00 0.00 S ATOM 0 H CYS A 10 -11.226 -6.911 -5.033 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.587 -8.337 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -12.157 -8.156 -6.919 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.876 -9.049 -6.123 1.00 0.00 H new ATOM 0 HG CYS A 10 -12.193 -10.711 -8.060 1.00 0.00 H new ATOM 111 N PHE A 11 -13.448 -10.100 -3.224 1.00 0.00 N ATOM 112 CA PHE A 11 -13.417 -11.183 -2.247 1.00 0.00 C ATOM 113 C PHE A 11 -13.216 -12.530 -2.936 1.00 0.00 C ATOM 114 O PHE A 11 -13.090 -13.563 -2.277 1.00 0.00 O ATOM 115 CB PHE A 11 -14.712 -11.201 -1.433 1.00 0.00 C ATOM 116 CG PHE A 11 -14.664 -12.129 -0.252 1.00 0.00 C ATOM 117 CD1 PHE A 11 -13.762 -11.915 0.777 1.00 0.00 C ATOM 118 CD2 PHE A 11 -15.522 -13.213 -0.172 1.00 0.00 C ATOM 119 CE1 PHE A 11 -13.716 -12.767 1.864 1.00 0.00 C ATOM 120 CE2 PHE A 11 -15.481 -14.069 0.913 1.00 0.00 C ATOM 121 CZ PHE A 11 -14.577 -13.845 1.933 1.00 0.00 C ATOM 0 H PHE A 11 -14.373 -9.700 -3.380 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.577 -11.010 -1.575 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.926 -10.191 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.536 -11.495 -2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.087 -11.073 0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -16.231 -13.392 -0.966 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.007 -12.590 2.659 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -16.155 -14.912 0.963 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.543 -14.511 2.782 1.00 0.00 H new ATOM 131 N ARG A 12 -13.189 -12.511 -4.264 1.00 0.00 N ATOM 132 CA ARG A 12 -13.006 -13.730 -5.043 1.00 0.00 C ATOM 133 C ARG A 12 -11.532 -14.115 -5.110 1.00 0.00 C ATOM 134 O ARG A 12 -11.115 -15.122 -4.537 1.00 0.00 O ATOM 135 CB ARG A 12 -13.562 -13.546 -6.456 1.00 0.00 C ATOM 136 CG ARG A 12 -13.970 -14.849 -7.124 1.00 0.00 C ATOM 137 CD ARG A 12 -14.723 -14.598 -8.421 1.00 0.00 C ATOM 138 NE ARG A 12 -15.109 -15.843 -9.080 1.00 0.00 N ATOM 139 CZ ARG A 12 -16.145 -16.583 -8.703 1.00 0.00 C ATOM 140 NH1 ARG A 12 -16.896 -16.205 -7.678 1.00 0.00 N ATOM 141 NH2 ARG A 12 -16.433 -17.704 -9.353 1.00 0.00 N ATOM 0 H ARG A 12 -13.292 -11.664 -4.824 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.551 -14.534 -4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.426 -12.883 -6.414 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -12.811 -13.052 -7.072 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.083 -15.448 -7.327 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.596 -15.427 -6.444 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -15.615 -14.006 -8.214 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -14.099 -14.010 -9.094 1.00 0.00 H new ATOM 0 HE ARG A 12 -14.552 -16.161 -9.873 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.679 -15.344 -7.177 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -17.691 -16.775 -7.391 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.858 -17.998 -10.143 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -17.229 -18.272 -9.063 1.00 0.00 H new ATOM 155 N CYS A 13 -10.746 -13.308 -5.815 1.00 0.00 N ATOM 156 CA CYS A 13 -9.318 -13.564 -5.960 1.00 0.00 C ATOM 157 C CYS A 13 -8.513 -12.729 -4.968 1.00 0.00 C ATOM 158 O CYS A 13 -7.420 -13.117 -4.557 1.00 0.00 O ATOM 159 CB CYS A 13 -8.865 -13.256 -7.388 1.00 0.00 C ATOM 160 SG CYS A 13 -8.980 -11.496 -7.842 1.00 0.00 S ATOM 0 H CYS A 13 -11.075 -12.470 -6.295 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.140 -14.619 -5.750 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.833 -13.585 -7.509 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.469 -13.840 -8.083 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.168 -11.051 -7.558 1.00 0.00 H new ATOM 165 N GLY A 14 -9.062 -11.580 -4.587 1.00 0.00 N ATOM 166 CA GLY A 14 -8.382 -10.708 -3.647 1.00 0.00 C ATOM 167 C GLY A 14 -7.581 -9.623 -4.338 1.00 0.00 C ATOM 168 O GLY A 14 -6.499 -9.253 -3.882 1.00 0.00 O ATOM 0 H GLY A 14 -9.966 -11.237 -4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.117 -10.248 -2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.717 -11.302 -3.020 1.00 0.00 H new ATOM 172 N LYS A 15 -8.111 -9.111 -5.444 1.00 0.00 N ATOM 173 CA LYS A 15 -7.439 -8.062 -6.201 1.00 0.00 C ATOM 174 C LYS A 15 -8.338 -6.838 -6.349 1.00 0.00 C ATOM 175 O LYS A 15 -9.522 -6.942 -6.668 1.00 0.00 O ATOM 176 CB LYS A 15 -7.034 -8.581 -7.582 1.00 0.00 C ATOM 177 CG LYS A 15 -5.897 -9.587 -7.544 1.00 0.00 C ATOM 178 CD LYS A 15 -4.542 -8.899 -7.587 1.00 0.00 C ATOM 179 CE LYS A 15 -4.130 -8.569 -9.013 1.00 0.00 C ATOM 180 NZ LYS A 15 -4.571 -7.206 -9.417 1.00 0.00 N ATOM 0 H LYS A 15 -9.005 -9.406 -5.836 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.543 -7.769 -5.653 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.900 -9.042 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.741 -7.737 -8.206 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.972 -10.188 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.986 -10.270 -8.389 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.579 -7.983 -6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.791 -9.543 -7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.046 -8.642 -9.104 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.557 -9.305 -9.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.893 -6.810 -10.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.512 -7.262 -9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.617 -6.593 -8.578 1.00 0.00 H new ATOM 194 N PRO A 16 -7.763 -5.649 -6.115 1.00 0.00 N ATOM 195 CA PRO A 16 -8.493 -4.382 -6.219 1.00 0.00 C ATOM 196 C PRO A 16 -8.850 -4.035 -7.660 1.00 0.00 C ATOM 197 O PRO A 16 -8.487 -4.754 -8.590 1.00 0.00 O ATOM 198 CB PRO A 16 -7.508 -3.357 -5.651 1.00 0.00 C ATOM 199 CG PRO A 16 -6.165 -3.964 -5.865 1.00 0.00 C ATOM 200 CD PRO A 16 -6.355 -5.449 -5.731 1.00 0.00 C ATOM 0 HA PRO A 16 -9.446 -4.417 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.595 -2.398 -6.162 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.695 -3.172 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.774 -3.708 -6.850 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.449 -3.595 -5.131 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.678 -6.001 -6.383 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.164 -5.788 -4.713 1.00 0.00 H new ATOM 208 N GLY A 17 -9.564 -2.928 -7.839 1.00 0.00 N ATOM 209 CA GLY A 17 -9.958 -2.505 -9.170 1.00 0.00 C ATOM 210 C GLY A 17 -11.303 -3.069 -9.583 1.00 0.00 C ATOM 211 O GLY A 17 -12.071 -2.411 -10.286 1.00 0.00 O ATOM 0 H GLY A 17 -9.877 -2.316 -7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.998 -1.416 -9.205 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.200 -2.820 -9.887 1.00 0.00 H new ATOM 215 N HIS A 18 -11.590 -4.291 -9.147 1.00 0.00 N ATOM 216 CA HIS A 18 -12.852 -4.944 -9.477 1.00 0.00 C ATOM 217 C HIS A 18 -13.479 -5.572 -8.236 1.00 0.00 C ATOM 218 O HIS A 18 -12.890 -5.557 -7.155 1.00 0.00 O ATOM 219 CB HIS A 18 -12.633 -6.013 -10.548 1.00 0.00 C ATOM 220 CG HIS A 18 -11.783 -7.157 -10.088 1.00 0.00 C ATOM 221 ND1 HIS A 18 -10.408 -7.163 -10.192 1.00 0.00 N ATOM 222 CD2 HIS A 18 -12.121 -8.337 -9.517 1.00 0.00 C ATOM 223 CE1 HIS A 18 -9.937 -8.297 -9.706 1.00 0.00 C ATOM 224 NE2 HIS A 18 -10.956 -9.027 -9.290 1.00 0.00 N ATOM 0 H HIS A 18 -10.966 -4.849 -8.564 1.00 0.00 H new ATOM 0 HA HIS A 18 -13.534 -4.187 -9.864 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.601 -6.397 -10.870 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.167 -5.552 -11.419 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.843 -6.409 -10.583 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.121 -8.673 -9.284 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.896 -8.579 -9.657 1.00 0.00 H new ATOM 232 N TYR A 19 -14.678 -6.121 -8.399 1.00 0.00 N ATOM 233 CA TYR A 19 -15.387 -6.751 -7.291 1.00 0.00 C ATOM 234 C TYR A 19 -15.635 -8.229 -7.574 1.00 0.00 C ATOM 235 O TYR A 19 -15.556 -8.675 -8.718 1.00 0.00 O ATOM 236 CB TYR A 19 -16.716 -6.038 -7.037 1.00 0.00 C ATOM 237 CG TYR A 19 -17.288 -5.369 -8.266 1.00 0.00 C ATOM 238 CD1 TYR A 19 -16.577 -4.384 -8.940 1.00 0.00 C ATOM 239 CD2 TYR A 19 -18.541 -5.721 -8.753 1.00 0.00 C ATOM 240 CE1 TYR A 19 -17.096 -3.769 -10.064 1.00 0.00 C ATOM 241 CE2 TYR A 19 -19.067 -5.113 -9.877 1.00 0.00 C ATOM 242 CZ TYR A 19 -18.341 -4.138 -10.528 1.00 0.00 C ATOM 243 OH TYR A 19 -18.863 -3.528 -11.646 1.00 0.00 O ATOM 0 H TYR A 19 -15.179 -6.142 -9.287 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.764 -6.670 -6.401 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -17.439 -6.760 -6.657 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -16.574 -5.289 -6.258 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -15.601 -4.094 -8.579 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -19.113 -6.483 -8.244 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.530 -3.004 -10.575 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -20.042 -5.400 -10.244 1.00 0.00 H new ATOM 0 HH TYR A 19 -19.747 -3.903 -11.841 1.00 0.00 H new ATOM 253 N ILE A 20 -15.938 -8.983 -6.522 1.00 0.00 N ATOM 254 CA ILE A 20 -16.200 -10.410 -6.656 1.00 0.00 C ATOM 255 C ILE A 20 -17.257 -10.677 -7.723 1.00 0.00 C ATOM 256 O ILE A 20 -17.335 -11.775 -8.275 1.00 0.00 O ATOM 257 CB ILE A 20 -16.667 -11.025 -5.323 1.00 0.00 C ATOM 258 CG1 ILE A 20 -17.006 -12.505 -5.510 1.00 0.00 C ATOM 259 CG2 ILE A 20 -17.869 -10.265 -4.782 1.00 0.00 C ATOM 260 CD1 ILE A 20 -16.757 -13.342 -4.275 1.00 0.00 C ATOM 0 H ILE A 20 -16.008 -8.629 -5.568 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.261 -10.876 -6.953 1.00 0.00 H new ATOM 0 HB ILE A 20 -15.856 -10.946 -4.599 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -18.054 -12.596 -5.796 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -16.415 -12.904 -6.335 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -18.188 -10.711 -3.840 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -17.596 -9.223 -4.616 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -18.686 -10.316 -5.502 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -17.019 -14.380 -4.480 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.704 -13.281 -4.000 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -17.368 -12.969 -3.453 1.00 0.00 H new ATOM 272 N LYS A 21 -18.067 -9.665 -8.012 1.00 0.00 N ATOM 273 CA LYS A 21 -19.118 -9.787 -9.016 1.00 0.00 C ATOM 274 C LYS A 21 -18.595 -9.411 -10.399 1.00 0.00 C ATOM 275 O LYS A 21 -19.059 -9.934 -11.411 1.00 0.00 O ATOM 276 CB LYS A 21 -20.308 -8.897 -8.649 1.00 0.00 C ATOM 277 CG LYS A 21 -20.485 -8.704 -7.153 1.00 0.00 C ATOM 278 CD LYS A 21 -21.623 -7.745 -6.845 1.00 0.00 C ATOM 279 CE LYS A 21 -22.307 -8.095 -5.533 1.00 0.00 C ATOM 280 NZ LYS A 21 -23.512 -7.253 -5.294 1.00 0.00 N ATOM 0 H LYS A 21 -18.016 -8.750 -7.565 1.00 0.00 H new ATOM 0 HA LYS A 21 -19.444 -10.827 -9.041 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -20.181 -7.922 -9.120 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -21.218 -9.334 -9.061 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -20.682 -9.667 -6.682 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -19.559 -8.322 -6.723 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -21.238 -6.726 -6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -22.352 -7.772 -7.655 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -22.595 -9.146 -5.543 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -21.604 -7.964 -4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -23.950 -7.522 -4.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -23.234 -6.251 -5.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -24.194 -7.397 -6.066 1.00 0.00 H new ATOM 294 N ASN A 22 -17.626 -8.502 -10.433 1.00 0.00 N ATOM 295 CA ASN A 22 -17.040 -8.058 -11.693 1.00 0.00 C ATOM 296 C ASN A 22 -15.651 -8.657 -11.888 1.00 0.00 C ATOM 297 O ASN A 22 -14.879 -8.202 -12.733 1.00 0.00 O ATOM 298 CB ASN A 22 -16.958 -6.530 -11.730 1.00 0.00 C ATOM 299 CG ASN A 22 -16.147 -6.023 -12.906 1.00 0.00 C ATOM 300 OD1 ASN A 22 -15.045 -5.341 -12.614 1.00 0.00 O flip ATOM 301 ND2 ASN A 22 -16.506 -6.242 -14.063 1.00 0.00 N flip ATOM 0 H ASN A 22 -17.230 -8.059 -9.604 1.00 0.00 H new ATOM 0 HA ASN A 22 -17.682 -8.401 -12.505 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -17.965 -6.116 -11.781 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -16.512 -6.170 -10.803 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -17.360 -6.771 -14.241 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -15.949 -5.895 -14.844 1.00 0.00 H new ATOM 308 N CYS A 23 -15.338 -9.681 -11.101 1.00 0.00 N ATOM 309 CA CYS A 23 -14.043 -10.344 -11.186 1.00 0.00 C ATOM 310 C CYS A 23 -13.901 -11.095 -12.507 1.00 0.00 C ATOM 311 O CYS A 23 -14.813 -11.790 -12.956 1.00 0.00 O ATOM 312 CB CYS A 23 -13.864 -11.313 -10.015 1.00 0.00 C ATOM 313 SG CYS A 23 -12.249 -12.156 -9.986 1.00 0.00 S ATOM 0 H CYS A 23 -15.965 -10.070 -10.396 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.268 -9.579 -11.138 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -13.993 -10.765 -9.081 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -14.653 -12.064 -10.055 1.00 0.00 H new ATOM 0 HG CYS A 23 -11.312 -11.291 -9.732 1.00 0.00 H new ATOM 318 N PRO A 24 -12.731 -10.952 -13.146 1.00 0.00 N ATOM 319 CA PRO A 24 -12.441 -11.608 -14.424 1.00 0.00 C ATOM 320 C PRO A 24 -12.289 -13.119 -14.279 1.00 0.00 C ATOM 321 O PRO A 24 -12.819 -13.887 -15.082 1.00 0.00 O ATOM 322 CB PRO A 24 -11.115 -10.976 -14.855 1.00 0.00 C ATOM 323 CG PRO A 24 -10.474 -10.536 -13.585 1.00 0.00 C ATOM 324 CD PRO A 24 -11.599 -10.138 -12.670 1.00 0.00 C ATOM 0 HA PRO A 24 -13.248 -11.471 -15.144 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.489 -11.693 -15.387 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -11.278 -10.134 -15.528 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.881 -11.340 -13.148 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.797 -9.699 -13.759 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.363 -10.349 -11.627 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.814 -9.072 -12.738 1.00 0.00 H new