USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 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= -0.0956 X(o=-0.096,f=-0.57) USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= 0.581 (180deg=0.227) USER MOD Single : A 11 ASN : amide:sc= -0.122 X(o=-0.12,f=0.15) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 82:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 2.473 4.256 -7.513 1.00 0.00 N ATOM 55 CA TYR A 4 2.204 5.484 -8.258 1.00 0.00 C ATOM 56 C TYR A 4 2.242 5.249 -9.774 1.00 0.00 C ATOM 57 O TYR A 4 2.628 4.179 -10.256 1.00 0.00 O ATOM 58 CB TYR A 4 3.178 6.595 -7.842 1.00 0.00 C ATOM 59 CG TYR A 4 2.534 7.955 -7.636 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.659 8.162 -6.554 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.813 9.014 -8.521 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.044 9.413 -6.366 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.205 10.269 -8.342 1.00 0.00 C ATOM 64 CZ TYR A 4 1.313 10.474 -7.264 1.00 0.00 C ATOM 65 OH TYR A 4 0.726 11.694 -7.094 1.00 0.00 O ATOM 0 HA TYR A 4 1.193 5.807 -8.010 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.674 6.298 -6.918 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.952 6.686 -8.604 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.458 7.356 -5.864 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.498 8.861 -9.342 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.368 9.564 -5.538 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.419 11.076 -9.027 1.00 0.00 H new ATOM 0 HH TYR A 4 1.025 12.302 -7.802 1.00 0.00 H new ATOM 75 N HIS A 5 1.880 6.297 -10.512 1.00 0.00 N ATOM 76 CA HIS A 5 1.854 6.319 -11.968 1.00 0.00 C ATOM 77 C HIS A 5 3.052 7.152 -12.446 1.00 0.00 C ATOM 78 O HIS A 5 4.024 6.620 -12.985 1.00 0.00 O ATOM 79 CB HIS A 5 0.500 6.876 -12.466 1.00 0.00 C ATOM 80 CG HIS A 5 -0.141 6.010 -13.523 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.138 6.237 -14.890 1.00 0.00 N ATOM 82 CD2 HIS A 5 -0.843 4.857 -13.294 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.824 5.237 -15.477 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.261 4.386 -14.527 1.00 0.00 N ATOM 0 H HIS A 5 1.588 7.181 -10.096 1.00 0.00 H new ATOM 0 HA HIS A 5 1.942 5.315 -12.383 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.181 6.971 -11.620 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.651 7.878 -12.868 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.034 4.401 -12.334 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.996 5.134 -16.538 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.807 3.540 -14.689 1.00 0.00 H new ATOM 93 N ALA A 6 3.015 8.464 -12.183 1.00 0.00 N ATOM 94 CA ALA A 6 4.022 9.443 -12.593 1.00 0.00 C ATOM 95 C ALA A 6 5.111 9.521 -11.521 1.00 0.00 C ATOM 96 O ALA A 6 5.302 10.546 -10.864 1.00 0.00 O ATOM 97 CB ALA A 6 3.346 10.796 -12.856 1.00 0.00 C ATOM 0 H ALA A 6 2.250 8.887 -11.657 1.00 0.00 H new ATOM 0 HA ALA A 6 4.501 9.140 -13.524 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.097 11.525 -13.161 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.605 10.685 -13.648 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.855 11.141 -11.946 1.00 0.00 H new ATOM 103 N HIS A 7 5.761 8.380 -11.313 1.00 0.00 N ATOM 104 CA HIS A 7 6.817 8.158 -10.349 1.00 0.00 C ATOM 105 C HIS A 7 7.956 9.196 -10.437 1.00 0.00 C ATOM 106 O HIS A 7 8.198 9.772 -11.510 1.00 0.00 O ATOM 107 CB HIS A 7 7.380 6.739 -10.528 1.00 0.00 C ATOM 108 CG HIS A 7 7.653 6.331 -11.960 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.805 5.614 -12.790 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.740 6.706 -12.704 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.354 5.584 -14.018 1.00 0.00 C ATOM 112 NE2 HIS A 7 8.541 6.223 -13.986 1.00 0.00 N ATOM 0 H HIS A 7 5.546 7.539 -11.849 1.00 0.00 H new ATOM 0 HA HIS A 7 6.376 8.273 -9.359 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.307 6.659 -9.961 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.677 6.029 -10.092 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.592 7.272 -12.356 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.914 5.122 -14.890 1.00 0.00 H new ATOM 0 HE2 HIS A 7 9.182 6.332 -14.772 1.00 0.00 H new ATOM 121 N PRO A 8 8.699 9.373 -9.325 1.00 0.00 N ATOM 122 CA PRO A 8 9.843 10.265 -9.227 1.00 0.00 C ATOM 123 C PRO A 8 11.029 9.753 -10.049 1.00 0.00 C ATOM 124 O PRO A 8 11.112 8.573 -10.397 1.00 0.00 O ATOM 125 CB PRO A 8 10.174 10.333 -7.735 1.00 0.00 C ATOM 126 CG PRO A 8 9.699 8.996 -7.183 1.00 0.00 C ATOM 127 CD PRO A 8 8.490 8.689 -8.054 1.00 0.00 C ATOM 0 HA PRO A 8 9.620 11.252 -9.632 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.242 10.474 -7.571 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.664 11.167 -7.252 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.466 8.226 -7.268 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.432 9.064 -6.128 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.386 7.615 -8.206 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.573 9.033 -7.576 1.00 0.00 H new ATOM 135 N LYS A 9 11.945 10.669 -10.368 1.00 0.00 N ATOM 136 CA LYS A 9 13.106 10.446 -11.216 1.00 0.00 C ATOM 137 C LYS A 9 14.379 10.373 -10.347 1.00 0.00 C ATOM 138 O LYS A 9 14.373 10.878 -9.220 1.00 0.00 O ATOM 139 CB LYS A 9 13.174 11.607 -12.224 1.00 0.00 C ATOM 140 CG LYS A 9 12.294 11.436 -13.479 1.00 0.00 C ATOM 141 CD LYS A 9 10.792 11.373 -13.167 1.00 0.00 C ATOM 142 CE LYS A 9 9.933 11.346 -14.434 1.00 0.00 C ATOM 143 NZ LYS A 9 8.489 11.304 -14.096 1.00 0.00 N ATOM 0 H LYS A 9 11.891 11.628 -10.024 1.00 0.00 H new ATOM 0 HA LYS A 9 13.028 9.502 -11.755 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.881 12.526 -11.716 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.210 11.733 -12.540 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.481 12.266 -14.161 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.588 10.524 -13.998 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.584 10.484 -12.572 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.513 12.235 -12.561 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.143 12.228 -15.039 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.195 10.476 -15.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.968 10.827 -14.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.356 10.782 -13.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.130 12.274 -13.985 1.00 0.00 H new ATOM 172 N ASN A 11 18.494 11.009 -10.926 1.00 0.00 N ATOM 173 CA ASN A 11 19.434 12.135 -10.983 1.00 0.00 C ATOM 174 C ASN A 11 18.813 13.389 -11.617 1.00 0.00 C ATOM 175 O ASN A 11 19.444 14.102 -12.396 1.00 0.00 O ATOM 176 CB ASN A 11 20.729 11.704 -11.691 1.00 0.00 C ATOM 177 CG ASN A 11 20.584 11.526 -13.208 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.666 10.858 -13.682 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.483 12.106 -13.996 1.00 0.00 N ATOM 0 HA ASN A 11 19.682 12.418 -9.960 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.502 12.447 -11.495 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.073 10.765 -11.257 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.418 12.000 -15.008 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.239 12.657 -13.588 1.00 0.00 H new ATOM 186 N SER A 12 17.562 13.673 -11.267 1.00 0.00 N ATOM 187 CA SER A 12 16.780 14.773 -11.817 1.00 0.00 C ATOM 188 C SER A 12 17.493 16.118 -11.604 1.00 0.00 C ATOM 189 O SER A 12 17.487 16.985 -12.483 1.00 0.00 O ATOM 190 CB SER A 12 15.384 14.731 -11.174 1.00 0.00 C ATOM 191 OG SER A 12 14.440 15.527 -11.871 1.00 0.00 O ATOM 0 H SER A 12 17.051 13.128 -10.573 1.00 0.00 H new ATOM 0 HA SER A 12 16.673 14.666 -12.896 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.033 13.700 -11.144 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.453 15.075 -10.142 1.00 0.00 H new ATOM 0 HG SER A 12 13.569 15.467 -11.426 1.00 0.00 H new ATOM 217 N TRP A 14 20.428 17.097 -11.813 1.00 0.00 N ATOM 218 CA TRP A 14 21.566 17.275 -12.695 1.00 0.00 C ATOM 219 C TRP A 14 21.142 17.705 -14.109 1.00 0.00 C ATOM 220 O TRP A 14 22.005 17.905 -14.969 1.00 0.00 O ATOM 221 CB TRP A 14 22.319 15.941 -12.723 1.00 0.00 C ATOM 222 CG TRP A 14 22.905 15.500 -11.411 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.230 14.953 -10.375 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.292 15.587 -10.968 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.099 14.678 -9.338 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.390 15.050 -9.649 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.478 16.076 -11.553 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.608 14.991 -8.953 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.706 16.023 -10.866 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.774 15.480 -9.569 1.00 0.00 C ATOM 0 HA TRP A 14 22.205 18.077 -12.324 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.637 15.167 -13.075 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.124 16.014 -13.454 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.168 14.760 -10.361 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.821 14.253 -8.453 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.444 16.499 -12.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.649 14.575 -7.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.601 16.401 -11.337 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.719 15.439 -9.048 1.00 0.00 H new ATOM 241 N THR A 15 19.837 17.826 -14.365 1.00 0.00 N ATOM 242 CA THR A 15 19.298 18.267 -15.648 1.00 0.00 C ATOM 243 C THR A 15 19.682 19.741 -15.859 1.00 0.00 C ATOM 244 O THR A 15 19.503 20.555 -14.922 1.00 0.00 O ATOM 245 CB THR A 15 17.775 18.032 -15.699 1.00 0.00 C ATOM 246 OG1 THR A 15 17.446 16.730 -15.239 1.00 0.00 O ATOM 247 CG2 THR A 15 17.228 18.174 -17.125 1.00 0.00 C ATOM 248 OXT THR A 15 20.194 20.080 -16.950 1.00 0.00 O ATOM 0 H THR A 15 19.116 17.616 -13.674 1.00 0.00 H new ATOM 0 HA THR A 15 19.724 17.685 -16.466 1.00 0.00 H new ATOM 0 HB THR A 15 17.326 18.788 -15.055 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.422 16.726 -14.259 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.152 18.001 -17.121 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.433 19.179 -17.495 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.710 17.443 -17.774 1.00 0.00 H new