USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.267 X(o=-0.27,f=-0.26) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.126 X(o=-0.13,f=0.13) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.813 4.722 -8.186 1.00 0.00 N ATOM 55 CA TYR A 4 1.564 5.937 -8.960 1.00 0.00 C ATOM 56 C TYR A 4 1.707 5.664 -10.462 1.00 0.00 C ATOM 57 O TYR A 4 2.092 4.567 -10.878 1.00 0.00 O ATOM 58 CB TYR A 4 2.505 7.059 -8.503 1.00 0.00 C ATOM 59 CG TYR A 4 1.843 8.421 -8.373 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.789 8.610 -7.458 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.277 9.500 -9.168 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.161 9.864 -7.346 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.656 10.756 -9.063 1.00 0.00 C ATOM 64 CZ TYR A 4 0.591 10.945 -8.152 1.00 0.00 C ATOM 65 OH TYR A 4 -0.008 12.166 -8.053 1.00 0.00 O ATOM 0 HA TYR A 4 0.539 6.262 -8.782 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.936 6.785 -7.540 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.330 7.136 -9.211 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.461 7.788 -6.839 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.092 9.361 -9.863 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.649 10.002 -6.645 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.992 11.577 -9.678 1.00 0.00 H new ATOM 0 HH TYR A 4 0.415 12.790 -8.679 1.00 0.00 H new ATOM 75 N HIS A 5 1.427 6.697 -11.256 1.00 0.00 N ATOM 76 CA HIS A 5 1.542 6.683 -12.709 1.00 0.00 C ATOM 77 C HIS A 5 2.811 7.459 -13.085 1.00 0.00 C ATOM 78 O HIS A 5 3.790 6.887 -13.568 1.00 0.00 O ATOM 79 CB HIS A 5 0.272 7.286 -13.351 1.00 0.00 C ATOM 80 CG HIS A 5 -0.303 6.423 -14.448 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.149 6.611 -15.812 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.085 5.313 -14.267 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.823 5.631 -16.444 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.399 4.830 -15.525 1.00 0.00 N ATOM 0 H HIS A 5 1.104 7.593 -10.892 1.00 0.00 H new ATOM 0 HA HIS A 5 1.625 5.664 -13.087 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.483 7.433 -12.579 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.509 8.269 -13.757 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.397 4.894 -13.322 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.891 5.507 -17.515 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.969 4.008 -15.723 1.00 0.00 H new ATOM 93 N ALA A 6 2.820 8.768 -12.806 1.00 0.00 N ATOM 94 CA ALA A 6 3.917 9.683 -13.123 1.00 0.00 C ATOM 95 C ALA A 6 4.897 9.748 -11.950 1.00 0.00 C ATOM 96 O ALA A 6 5.138 10.809 -11.370 1.00 0.00 O ATOM 97 CB ALA A 6 3.345 11.059 -13.493 1.00 0.00 C ATOM 0 H ALA A 6 2.040 9.231 -12.340 1.00 0.00 H new ATOM 0 HA ALA A 6 4.476 9.319 -13.985 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.162 11.741 -13.729 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.692 10.960 -14.360 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.774 11.454 -12.652 1.00 0.00 H new ATOM 103 N HIS A 7 5.403 8.579 -11.570 1.00 0.00 N ATOM 104 CA HIS A 7 6.369 8.398 -10.509 1.00 0.00 C ATOM 105 C HIS A 7 7.639 9.251 -10.723 1.00 0.00 C ATOM 106 O HIS A 7 8.004 9.542 -11.873 1.00 0.00 O ATOM 107 CB HIS A 7 6.719 6.909 -10.354 1.00 0.00 C ATOM 108 CG HIS A 7 6.767 6.110 -11.638 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.496 6.423 -12.775 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.981 5.029 -11.933 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.133 5.566 -13.747 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.229 4.696 -13.253 1.00 0.00 N ATOM 0 H HIS A 7 5.136 7.701 -12.015 1.00 0.00 H new ATOM 0 HA HIS A 7 5.911 8.747 -9.584 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.689 6.832 -9.863 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.988 6.450 -9.689 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.297 4.530 -11.262 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.506 5.574 -14.761 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.801 3.924 -13.765 1.00 0.00 H new ATOM 121 N PRO A 8 8.331 9.606 -9.622 1.00 0.00 N ATOM 122 CA PRO A 8 9.474 10.505 -9.614 1.00 0.00 C ATOM 123 C PRO A 8 10.717 9.866 -10.239 1.00 0.00 C ATOM 124 O PRO A 8 10.837 8.644 -10.341 1.00 0.00 O ATOM 125 CB PRO A 8 9.695 10.857 -8.140 1.00 0.00 C ATOM 126 CG PRO A 8 9.175 9.643 -7.383 1.00 0.00 C ATOM 127 CD PRO A 8 8.023 9.179 -8.262 1.00 0.00 C ATOM 0 HA PRO A 8 9.287 11.392 -10.218 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.749 11.037 -7.927 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.154 11.762 -7.861 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.939 8.873 -7.275 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.841 9.903 -6.379 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.912 8.096 -8.213 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.081 9.612 -7.925 1.00 0.00 H new ATOM 135 N LYS A 9 11.645 10.728 -10.657 1.00 0.00 N ATOM 136 CA LYS A 9 12.899 10.376 -11.305 1.00 0.00 C ATOM 137 C LYS A 9 14.044 10.405 -10.272 1.00 0.00 C ATOM 138 O LYS A 9 13.905 11.055 -9.231 1.00 0.00 O ATOM 139 CB LYS A 9 13.131 11.390 -12.439 1.00 0.00 C ATOM 140 CG LYS A 9 12.427 11.047 -13.766 1.00 0.00 C ATOM 141 CD LYS A 9 10.893 11.057 -13.673 1.00 0.00 C ATOM 142 CE LYS A 9 10.251 10.866 -15.052 1.00 0.00 C ATOM 143 NZ LYS A 9 8.770 10.905 -14.974 1.00 0.00 N ATOM 0 H LYS A 9 11.533 11.736 -10.546 1.00 0.00 H new ATOM 0 HA LYS A 9 12.865 9.368 -11.719 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.790 12.370 -12.106 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.202 11.470 -12.622 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.740 11.760 -14.528 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.756 10.062 -14.097 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.562 10.264 -13.002 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.559 12.000 -13.241 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.601 11.646 -15.728 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.569 9.912 -15.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.369 10.773 -15.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.435 10.145 -14.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.466 11.825 -14.595 1.00 0.00 H new ATOM 172 N ASN A 11 18.128 11.007 -10.357 1.00 0.00 N ATOM 173 CA ASN A 11 19.074 12.128 -10.400 1.00 0.00 C ATOM 174 C ASN A 11 18.510 13.341 -11.153 1.00 0.00 C ATOM 175 O ASN A 11 19.198 14.007 -11.927 1.00 0.00 O ATOM 176 CB ASN A 11 20.425 11.656 -10.962 1.00 0.00 C ATOM 177 CG ASN A 11 20.428 11.403 -12.476 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.525 10.766 -13.016 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.446 11.881 -13.185 1.00 0.00 N ATOM 0 HA ASN A 11 19.239 12.474 -9.380 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.183 12.404 -10.729 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.716 10.738 -10.452 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.486 11.721 -14.192 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.187 12.407 -12.722 1.00 0.00 H new ATOM 186 N SER A 12 17.236 13.643 -10.917 1.00 0.00 N ATOM 187 CA SER A 12 16.495 14.690 -11.608 1.00 0.00 C ATOM 188 C SER A 12 17.166 16.062 -11.429 1.00 0.00 C ATOM 189 O SER A 12 17.191 16.879 -12.352 1.00 0.00 O ATOM 190 CB SER A 12 15.045 14.660 -11.094 1.00 0.00 C ATOM 191 OG SER A 12 14.158 15.388 -11.928 1.00 0.00 O ATOM 0 H SER A 12 16.677 13.151 -10.220 1.00 0.00 H new ATOM 0 HA SER A 12 16.492 14.511 -12.683 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.708 13.626 -11.026 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.012 15.073 -10.086 1.00 0.00 H new ATOM 0 HG SER A 12 13.250 15.338 -11.562 1.00 0.00 H new ATOM 217 N TRP A 14 20.090 17.074 -11.548 1.00 0.00 N ATOM 218 CA TRP A 14 21.250 17.246 -12.404 1.00 0.00 C ATOM 219 C TRP A 14 20.866 17.764 -13.800 1.00 0.00 C ATOM 220 O TRP A 14 21.742 17.907 -14.657 1.00 0.00 O ATOM 221 CB TRP A 14 21.966 15.892 -12.475 1.00 0.00 C ATOM 222 CG TRP A 14 22.568 15.409 -11.184 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.901 14.978 -10.089 1.00 0.00 C ATOM 224 CD2 TRP A 14 23.980 15.322 -10.831 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.794 14.617 -9.102 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.099 14.808 -9.506 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.174 15.638 -11.508 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.344 14.608 -8.890 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.431 15.442 -10.903 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.517 14.925 -9.596 1.00 0.00 C ATOM 0 HA TRP A 14 21.914 18.004 -11.988 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.256 15.143 -12.827 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.757 15.958 -13.222 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.826 14.924 -10.001 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.523 14.254 -8.188 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.125 16.038 -12.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.400 14.215 -7.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.333 15.689 -11.444 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.483 14.772 -9.137 1.00 0.00 H new ATOM 241 N THR A 15 19.582 18.039 -14.051 1.00 0.00 N ATOM 242 CA THR A 15 19.060 18.482 -15.340 1.00 0.00 C ATOM 243 C THR A 15 17.805 19.349 -15.088 1.00 0.00 C ATOM 244 O THR A 15 17.624 19.833 -13.945 1.00 0.00 O ATOM 245 CB THR A 15 18.898 17.229 -16.241 1.00 0.00 C ATOM 246 OG1 THR A 15 18.786 17.545 -17.621 1.00 0.00 O ATOM 247 CG2 THR A 15 17.746 16.300 -15.828 1.00 0.00 C ATOM 248 OXT THR A 15 17.036 19.632 -16.035 1.00 0.00 O ATOM 0 H THR A 15 18.858 17.956 -13.338 1.00 0.00 H new ATOM 0 HA THR A 15 19.728 19.140 -15.897 1.00 0.00 H new ATOM 0 HB THR A 15 19.828 16.683 -16.084 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.688 16.719 -18.139 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.702 15.450 -16.509 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.913 15.943 -14.812 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.804 16.847 -15.870 1.00 0.00 H new