USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 140:sc= -0.245 (180deg=-1.15!) USER MOD Single : A 9 LYS NZ :NH3+ 141:sc= -0.281 (180deg=-1.76!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0424 X(o=-0.042,f=0) USER MOD Single : A 13 SER OG : rot -160:sc= 0.0637 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.474 -1.152 -2.708 1.00 0.00 N ATOM 72 CA LEU A 4 6.025 -0.812 -2.847 1.00 0.00 C ATOM 73 C LEU A 4 5.215 -1.481 -1.735 1.00 0.00 C ATOM 74 O LEU A 4 4.007 -1.364 -1.677 1.00 0.00 O ATOM 75 CB LEU A 4 5.617 -1.359 -4.214 1.00 0.00 C ATOM 76 CG LEU A 4 5.712 -2.877 -4.181 1.00 0.00 C ATOM 77 CD1 LEU A 4 4.322 -3.479 -4.393 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.654 -3.357 -5.289 1.00 0.00 C ATOM 0 HA LEU A 4 5.844 0.260 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.600 -1.049 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.267 -0.957 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 4 6.102 -3.195 -3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.389 -4.567 -4.370 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.654 -3.139 -3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.931 -3.160 -5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.721 -4.445 -5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.268 -3.039 -6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.645 -2.929 -5.135 1.00 0.00 H new ATOM 90 N PHE A 5 5.871 -2.181 -0.851 1.00 0.00 N ATOM 91 CA PHE A 5 5.142 -2.857 0.259 1.00 0.00 C ATOM 92 C PHE A 5 4.220 -1.867 0.964 1.00 0.00 C ATOM 93 O PHE A 5 3.051 -2.121 1.172 1.00 0.00 O ATOM 94 CB PHE A 5 6.237 -3.350 1.206 1.00 0.00 C ATOM 95 CG PHE A 5 5.617 -4.099 2.359 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.949 -3.399 3.368 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.714 -5.495 2.422 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.376 -4.091 4.440 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.141 -6.188 3.495 1.00 0.00 C ATOM 100 CZ PHE A 5 4.472 -5.486 4.504 1.00 0.00 C ATOM 0 H PHE A 5 6.882 -2.314 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 5 4.513 -3.674 -0.093 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.929 -3.999 0.669 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.816 -2.505 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.875 -2.323 3.320 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.231 -6.036 1.643 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.859 -3.549 5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.215 -7.264 3.544 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.030 -6.020 5.332 1.00 0.00 H new ATOM 110 N LYS A 6 4.746 -0.739 1.321 1.00 0.00 N ATOM 111 CA LYS A 6 3.919 0.293 2.010 1.00 0.00 C ATOM 112 C LYS A 6 2.750 0.705 1.117 1.00 0.00 C ATOM 113 O LYS A 6 1.799 1.319 1.557 1.00 0.00 O ATOM 114 CB LYS A 6 4.865 1.472 2.239 1.00 0.00 C ATOM 115 CG LYS A 6 5.287 2.053 0.889 1.00 0.00 C ATOM 116 CD LYS A 6 5.863 3.456 1.089 1.00 0.00 C ATOM 117 CE LYS A 6 5.682 4.267 -0.195 1.00 0.00 C ATOM 118 NZ LYS A 6 7.057 4.703 -0.567 1.00 0.00 N ATOM 0 H LYS A 6 5.720 -0.479 1.167 1.00 0.00 H new ATOM 0 HA LYS A 6 3.493 -0.071 2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.372 2.237 2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.742 1.146 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.030 1.408 0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.431 2.094 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.361 3.952 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.920 3.394 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.231 3.664 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.026 5.122 -0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.018 5.266 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.458 5.280 0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.657 3.867 -0.721 1.00 0.00 H new ATOM 132 N LYS A 7 2.818 0.364 -0.136 1.00 0.00 N ATOM 133 CA LYS A 7 1.717 0.728 -1.073 1.00 0.00 C ATOM 134 C LYS A 7 0.716 -0.421 -1.174 1.00 0.00 C ATOM 135 O LYS A 7 -0.402 -0.250 -1.620 1.00 0.00 O ATOM 136 CB LYS A 7 2.401 0.967 -2.417 1.00 0.00 C ATOM 137 CG LYS A 7 1.757 2.166 -3.109 1.00 0.00 C ATOM 138 CD LYS A 7 2.261 3.457 -2.459 1.00 0.00 C ATOM 139 CE LYS A 7 3.422 4.020 -3.281 1.00 0.00 C ATOM 140 NZ LYS A 7 2.817 4.454 -4.576 1.00 0.00 N ATOM 0 H LYS A 7 3.590 -0.153 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 7 1.162 1.606 -0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.466 1.148 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.313 0.080 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.001 2.161 -4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.671 2.106 -3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.454 4.187 -2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.586 3.260 -1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.896 4.857 -2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.193 3.266 -3.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.245 5.354 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.992 3.730 -5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.792 4.581 -4.455 1.00 0.00 H new ATOM 154 N ILE A 8 1.107 -1.586 -0.750 1.00 0.00 N ATOM 155 CA ILE A 8 0.173 -2.744 -0.805 1.00 0.00 C ATOM 156 C ILE A 8 -0.914 -2.549 0.235 1.00 0.00 C ATOM 157 O ILE A 8 -2.051 -2.936 0.055 1.00 0.00 O ATOM 158 CB ILE A 8 1.022 -3.974 -0.479 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.979 -4.262 -1.638 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.108 -5.180 -0.265 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.787 -5.523 -1.327 1.00 0.00 C ATOM 0 H ILE A 8 2.031 -1.789 -0.368 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.310 -2.850 -1.776 1.00 0.00 H new ATOM 0 HB ILE A 8 1.598 -3.785 0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.418 -4.395 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.649 -3.416 -1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.712 -6.057 -0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.573 -4.978 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.468 -5.366 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.470 -5.730 -2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.359 -5.372 -0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.109 -6.367 -1.196 1.00 0.00 H new ATOM 173 N LYS A 9 -0.568 -1.930 1.317 1.00 0.00 N ATOM 174 CA LYS A 9 -1.567 -1.671 2.377 1.00 0.00 C ATOM 175 C LYS A 9 -2.561 -0.642 1.861 1.00 0.00 C ATOM 176 O LYS A 9 -3.761 -0.806 1.952 1.00 0.00 O ATOM 177 CB LYS A 9 -0.755 -1.122 3.551 1.00 0.00 C ATOM 178 CG LYS A 9 -1.699 -0.580 4.619 1.00 0.00 C ATOM 179 CD LYS A 9 -2.209 0.800 4.193 1.00 0.00 C ATOM 180 CE LYS A 9 -2.317 1.712 5.419 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.925 1.844 5.936 1.00 0.00 N ATOM 0 H LYS A 9 0.372 -1.589 1.516 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.134 -2.554 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.128 -1.908 3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.088 -0.332 3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.537 -1.262 4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.182 -0.509 5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.531 1.238 3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.182 0.706 3.711 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.731 2.684 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.977 1.282 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.765 2.820 6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.787 1.191 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.250 1.613 5.179 1.00 0.00 H new ATOM 195 N PHE A 10 -2.053 0.408 1.296 1.00 0.00 N ATOM 196 CA PHE A 10 -2.942 1.461 0.737 1.00 0.00 C ATOM 197 C PHE A 10 -3.726 0.889 -0.442 1.00 0.00 C ATOM 198 O PHE A 10 -4.654 1.495 -0.940 1.00 0.00 O ATOM 199 CB PHE A 10 -2.001 2.572 0.268 1.00 0.00 C ATOM 200 CG PHE A 10 -2.264 3.831 1.060 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.569 4.164 1.442 1.00 0.00 C ATOM 202 CD2 PHE A 10 -1.197 4.668 1.412 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.807 5.333 2.176 1.00 0.00 C ATOM 204 CE2 PHE A 10 -1.435 5.835 2.146 1.00 0.00 C ATOM 205 CZ PHE A 10 -2.740 6.168 2.529 1.00 0.00 C ATOM 0 H PHE A 10 -1.054 0.587 1.195 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.666 1.830 1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.964 2.261 0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.149 2.762 -0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.392 3.520 1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.190 4.412 1.117 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.814 5.590 2.470 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.612 6.479 2.417 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.923 7.068 3.096 1.00 0.00 H new ATOM 215 N LEU A 11 -3.356 -0.278 -0.893 1.00 0.00 N ATOM 216 CA LEU A 11 -4.080 -0.894 -2.045 1.00 0.00 C ATOM 217 C LEU A 11 -5.343 -1.604 -1.562 1.00 0.00 C ATOM 218 O LEU A 11 -6.170 -2.023 -2.347 1.00 0.00 O ATOM 219 CB LEU A 11 -3.096 -1.891 -2.663 1.00 0.00 C ATOM 220 CG LEU A 11 -2.329 -1.206 -3.794 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.269 -2.162 -4.345 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.302 -0.826 -4.914 1.00 0.00 C ATOM 0 H LEU A 11 -2.586 -0.832 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.399 -0.147 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.402 -2.253 -1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.632 -2.760 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.845 -0.308 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.722 -1.673 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.576 -2.434 -3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.753 -3.061 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.755 -0.337 -5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.786 -1.725 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.058 -0.145 -4.524 1.00 0.00 H new ATOM 234 N HIS A 12 -5.507 -1.723 -0.277 1.00 0.00 N ATOM 235 CA HIS A 12 -6.726 -2.385 0.260 1.00 0.00 C ATOM 236 C HIS A 12 -7.636 -1.331 0.875 1.00 0.00 C ATOM 237 O HIS A 12 -8.844 -1.460 0.897 1.00 0.00 O ATOM 238 CB HIS A 12 -6.229 -3.366 1.319 1.00 0.00 C ATOM 239 CG HIS A 12 -6.341 -4.769 0.784 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.845 -5.815 1.543 1.00 0.00 N ATOM 241 CD2 HIS A 12 -6.025 -5.310 -0.438 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.818 -6.921 0.775 1.00 0.00 C ATOM 243 NE2 HIS A 12 -6.327 -6.669 -0.442 1.00 0.00 N ATOM 0 H HIS A 12 -4.848 -1.390 0.427 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.298 -2.902 -0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.194 -3.145 1.580 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.817 -3.264 2.231 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.606 -4.764 -1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.153 -7.894 1.103 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.201 -7.330 -1.209 1.00 0.00 H new ATOM 251 N SER A 13 -7.052 -0.278 1.357 1.00 0.00 N ATOM 252 CA SER A 13 -7.857 0.818 1.958 1.00 0.00 C ATOM 253 C SER A 13 -8.321 1.771 0.855 1.00 0.00 C ATOM 254 O SER A 13 -9.190 2.596 1.050 1.00 0.00 O ATOM 255 CB SER A 13 -6.907 1.523 2.929 1.00 0.00 C ATOM 256 OG SER A 13 -5.803 0.670 3.207 1.00 0.00 O ATOM 0 H SER A 13 -6.043 -0.126 1.362 1.00 0.00 H new ATOM 0 HA SER A 13 -8.750 0.458 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.557 2.461 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.431 1.772 3.852 1.00 0.00 H new ATOM 0 HG SER A 13 -5.370 0.956 4.038 1.00 0.00 H new ATOM 262 N ALA A 14 -7.744 1.651 -0.309 1.00 0.00 N ATOM 263 CA ALA A 14 -8.140 2.538 -1.440 1.00 0.00 C ATOM 264 C ALA A 14 -9.354 1.959 -2.165 1.00 0.00 C ATOM 265 O ALA A 14 -10.062 2.652 -2.869 1.00 0.00 O ATOM 266 CB ALA A 14 -6.925 2.568 -2.369 1.00 0.00 C ATOM 0 H ALA A 14 -7.012 0.974 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.418 3.536 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.140 3.203 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.065 2.965 -1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.704 1.557 -2.711 1.00 0.00 H new