USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 hydrogens (24 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 5 MMO H2 : A 5 MMO N : A 4 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.563 USER MOD Single : A 3 HIS : no HD1:sc= -0.843 K(o=-0.84,f=-0.23) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.297 4.861 -0.937 1.00 43.31 N ATOM 2 CA CYS A 1 1.111 4.346 -0.262 1.00 13.24 C ATOM 3 C CYS A 1 0.113 3.783 -1.269 1.00 51.15 C ATOM 4 O CYS A 1 -0.130 4.379 -2.318 1.00 5.24 O ATOM 5 CB CYS A 1 0.450 5.452 0.564 1.00 11.12 C ATOM 6 SG CYS A 1 1.296 5.812 2.138 1.00 4.41 S ATOM 0 H3 CYS A 1 2.961 5.239 -0.232 1.00 43.31 H new ATOM 0 HA CYS A 1 1.422 3.540 0.403 1.00 13.24 H new ATOM 0 HB2 CYS A 1 0.413 6.363 -0.033 1.00 11.12 H new ATOM 0 HB3 CYS A 1 -0.581 5.167 0.775 1.00 11.12 H new ATOM 10 N THR A 2 -0.462 2.629 -0.943 1.00 12.52 N ATOM 11 CA THR A 2 -1.432 1.984 -1.818 1.00 55.11 C ATOM 12 C THR A 2 -2.855 2.204 -1.317 1.00 20.51 C ATOM 13 O THR A 2 -3.067 2.624 -0.178 1.00 33.13 O ATOM 14 CB THR A 2 -1.167 0.471 -1.931 1.00 23.13 C ATOM 15 OG1 THR A 2 0.055 0.137 -1.262 1.00 34.51 O ATOM 16 CG2 THR A 2 -1.090 0.043 -3.388 1.00 65.42 C ATOM 0 H THR A 2 -0.272 2.122 -0.078 1.00 12.52 H new ATOM 0 HA THR A 2 -1.322 2.439 -2.802 1.00 55.11 H new ATOM 0 HB THR A 2 -1.995 -0.058 -1.458 1.00 23.13 H new ATOM 0 HG1 THR A 2 0.216 -0.827 -1.337 1.00 34.51 H new ATOM 0 HG21 THR A 2 -0.902 -1.029 -3.443 1.00 65.42 H new ATOM 0 HG22 THR A 2 -2.033 0.272 -3.885 1.00 65.42 H new ATOM 0 HG23 THR A 2 -0.280 0.579 -3.882 1.00 65.42 H new ATOM 24 N HIS A 3 -3.829 1.919 -2.174 1.00 24.54 N ATOM 25 CA HIS A 3 -5.233 2.084 -1.819 1.00 2.11 C ATOM 26 C HIS A 3 -5.866 0.744 -1.458 1.00 32.43 C ATOM 27 O HIS A 3 -5.182 -0.279 -1.394 1.00 11.30 O ATOM 28 CB HIS A 3 -6.002 2.728 -2.973 1.00 43.42 C ATOM 29 CG HIS A 3 -5.774 2.055 -4.293 1.00 2.51 C ATOM 30 ND1 HIS A 3 -5.637 2.749 -5.477 1.00 65.21 N ATOM 31 CD2 HIS A 3 -5.657 0.745 -4.610 1.00 5.43 C ATOM 32 CE1 HIS A 3 -5.449 1.894 -6.466 1.00 51.22 C ATOM 33 NE2 HIS A 3 -5.457 0.671 -5.967 1.00 11.31 N ATOM 0 H HIS A 3 -3.672 1.572 -3.120 1.00 24.54 H new ATOM 0 HA HIS A 3 -5.285 2.737 -0.948 1.00 2.11 H new ATOM 0 HB2 HIS A 3 -7.068 2.710 -2.744 1.00 43.42 H new ATOM 0 HB3 HIS A 3 -5.711 3.775 -3.053 1.00 43.42 H new ATOM 0 HD2 HIS A 3 -5.711 -0.087 -3.924 1.00 5.43 H new ATOM 0 HE1 HIS A 3 -5.312 2.151 -7.506 1.00 51.22 H new ATOM 0 HE2 HIS A 3 -5.335 -0.189 -6.502 1.00 11.31 H new HETATM 40 N DPN A 4 -7.173 0.754 -1.222 1.00 12.31 N HETATM 41 CA DPN A 4 -7.895 -0.463 -0.866 1.00 44.53 C HETATM 42 C DPN A 4 -8.044 -0.584 0.648 1.00 22.11 C HETATM 43 O DPN A 4 -8.039 0.416 1.365 1.00 4.34 O HETATM 44 CB DPN A 4 -9.275 -0.472 -1.528 1.00 14.25 C HETATM 45 CG DPN A 4 -9.376 -1.422 -2.687 1.00 20.31 C HETATM 46 CD1 DPN A 4 -10.342 -2.416 -2.704 1.00 1.41 C HETATM 47 CD2 DPN A 4 -8.507 -1.321 -3.760 1.00 22.14 C HETATM 48 CE1 DPN A 4 -10.438 -3.292 -3.768 1.00 13.24 C HETATM 49 CE2 DPN A 4 -8.597 -2.194 -4.829 1.00 50.32 C HETATM 50 CZ DPN A 4 -9.565 -3.179 -4.834 1.00 62.33 C HETATM 0 HZ DPN A 4 -9.641 -3.866 -5.677 1.00 62.33 H new HETATM 0 HE2 DPN A 4 -7.905 -2.105 -5.666 1.00 50.32 H new HETATM 0 HE1 DPN A 4 -11.201 -4.071 -3.767 1.00 13.24 H new HETATM 0 HD2 DPN A 4 -7.743 -0.544 -3.762 1.00 22.14 H new HETATM 0 HD1 DPN A 4 -11.035 -2.508 -1.867 1.00 1.41 H new HETATM 0 HB3 DPN A 4 -10.025 -0.739 -0.783 1.00 14.25 H new HETATM 0 HB2 DPN A 4 -9.511 0.535 -1.872 1.00 14.25 H new HETATM 0 HA DPN A 4 -7.320 -1.316 -1.226 1.00 44.53 H new HETATM 60 N MMO A 5 -8.178 -1.817 1.126 1.00 11.24 N HETATM 61 CA MMO A 5 -8.326 -2.071 2.553 1.00 5.10 C HETATM 62 C MMO A 5 -7.007 -2.523 3.167 1.00 32.34 C HETATM 63 O MMO A 5 -6.987 -3.299 4.124 1.00 32.34 O HETATM 64 CB MMO A 5 -9.403 -3.131 2.793 1.00 44.24 C HETATM 65 CG MMO A 5 -9.981 -3.104 4.201 1.00 3.31 C HETATM 66 CD MMO A 5 -11.106 -2.087 4.319 1.00 60.32 C HETATM 67 NE MMO A 5 -10.631 -0.802 4.826 1.00 1.13 N HETATM 68 CZ MMO A 5 -11.414 0.258 4.991 1.00 42.44 C HETATM 69 NH2 MMO A 5 -12.704 0.187 4.693 1.00 23.02 N HETATM 70 NH1 MMO A 5 -10.908 1.392 5.458 1.00 50.20 N HETATM 71 CN MMO A 5 -8.172 -2.953 0.192 1.00 65.33 C HETATM 0 HH22 MMO A 5 -13.303 1.003 4.821 1.00 23.02 H new HETATM 0 HH21 MMO A 5 -13.098 -0.684 4.336 1.00 23.02 H new HETATM 0 HH11 MMO A 5 -11.645 2.094 5.520 1.00 50.20 H new HETATM 0 HCG2 MMO A 5 -10.355 -4.094 4.462 1.00 3.31 H new HETATM 0 HCG1 MMO A 5 -9.193 -2.862 4.915 1.00 3.31 H new HETATM 0 HCD2 MMO A 5 -11.568 -1.943 3.343 1.00 60.32 H new HETATM 0 HCD1 MMO A 5 -11.878 -2.476 4.983 1.00 60.32 H new HETATM 0 HCB2 MMO A 5 -10.210 -2.986 2.075 1.00 44.24 H new HETATM 0 HCB1 MMO A 5 -8.980 -4.117 2.602 1.00 44.24 H new HETATM 0 HE MMO A 5 -9.644 -0.714 5.067 1.00 1.13 H new HETATM 0 HC3 MMO A 5 -7.345 -3.620 0.436 1.00 65.33 H new HETATM 0 HC2 MMO A 5 -9.113 -3.497 0.274 1.00 65.33 H new HETATM 0 HC1 MMO A 5 -8.053 -2.585 -0.827 1.00 65.33 H new HETATM 0 HA MMO A 5 -8.627 -1.140 3.032 1.00 5.10 H new ATOM 87 N TRP A 6 -5.903 -2.035 2.609 1.00 64.04 N ATOM 88 CA TRP A 6 -4.576 -2.391 3.102 1.00 64.12 C ATOM 89 C TRP A 6 -3.590 -1.249 2.881 1.00 30.22 C ATOM 90 O TRP A 6 -2.787 -1.265 1.948 1.00 1.22 O ATOM 91 CB TRP A 6 -4.075 -3.658 2.407 1.00 40.12 C ATOM 92 CG TRP A 6 -4.489 -4.921 3.102 1.00 32.24 C ATOM 93 CD1 TRP A 6 -4.002 -5.404 4.281 1.00 21.32 C ATOM 94 CD2 TRP A 6 -5.474 -5.860 2.655 1.00 34.34 C ATOM 95 NE1 TRP A 6 -4.623 -6.589 4.595 1.00 61.05 N ATOM 96 CE2 TRP A 6 -5.530 -6.890 3.616 1.00 3.54 C ATOM 97 CE3 TRP A 6 -6.312 -5.932 1.540 1.00 13.42 C ATOM 98 CZ2 TRP A 6 -6.393 -7.975 3.490 1.00 3.20 C ATOM 99 CZ3 TRP A 6 -7.167 -7.010 1.417 1.00 51.14 C ATOM 100 CH2 TRP A 6 -7.204 -8.019 2.389 1.00 20.44 C ATOM 0 H TRP A 6 -5.901 -1.393 1.816 1.00 64.04 H new ATOM 0 HA TRP A 6 -4.650 -2.579 4.173 1.00 64.12 H new ATOM 0 HB2 TRP A 6 -4.450 -3.675 1.384 1.00 40.12 H new ATOM 0 HB3 TRP A 6 -2.987 -3.625 2.347 1.00 40.12 H new ATOM 0 HD1 TRP A 6 -3.241 -4.926 4.879 1.00 21.32 H new ATOM 0 HE1 TRP A 6 -4.438 -7.153 5.424 1.00 61.05 H new ATOM 0 HE3 TRP A 6 -6.292 -5.158 0.787 1.00 13.42 H new ATOM 0 HZ2 TRP A 6 -6.421 -8.755 4.236 1.00 3.20 H new ATOM 0 HZ3 TRP A 6 -7.818 -7.076 0.558 1.00 51.14 H new ATOM 0 HH2 TRP A 6 -7.886 -8.847 2.267 1.00 20.44 H new ATOM 110 N PRO A 7 -3.651 -0.237 3.759 1.00 31.34 N ATOM 111 CA PRO A 7 -2.766 0.932 3.679 1.00 63.54 C ATOM 112 C PRO A 7 -1.321 0.588 4.024 1.00 14.45 C ATOM 113 O PRO A 7 -0.981 0.390 5.190 1.00 13.43 O ATOM 114 CB PRO A 7 -3.351 1.889 4.721 1.00 41.32 C ATOM 115 CG PRO A 7 -4.055 1.005 5.694 1.00 42.42 C ATOM 116 CD PRO A 7 -4.581 -0.154 4.896 1.00 32.45 C ATOM 0 HA PRO A 7 -2.727 1.347 2.672 1.00 63.54 H new ATOM 0 HB2 PRO A 7 -2.568 2.470 5.208 1.00 41.32 H new ATOM 0 HB3 PRO A 7 -4.038 2.601 4.263 1.00 41.32 H new ATOM 0 HG2 PRO A 7 -3.375 0.664 6.475 1.00 42.42 H new ATOM 0 HG3 PRO A 7 -4.867 1.538 6.189 1.00 42.42 H new ATOM 0 HD2 PRO A 7 -4.585 -1.075 5.480 1.00 32.45 H new ATOM 0 HD3 PRO A 7 -5.605 0.018 4.565 1.00 32.45 H new ATOM 121 N ILE A 8 -0.474 0.523 3.000 1.00 1.43 N ATOM 122 CA ILE A 8 0.935 0.206 3.196 1.00 53.31 C ATOM 123 C ILE A 8 1.825 1.143 2.385 1.00 72.31 C ATOM 124 O ILE A 8 1.553 1.421 1.217 1.00 70.24 O ATOM 125 CB ILE A 8 1.245 -1.248 2.800 1.00 14.25 C ATOM 126 CG1 ILE A 8 0.719 -1.541 1.393 1.00 51.00 C ATOM 127 CG2 ILE A 8 0.640 -2.212 3.809 1.00 41.04 C ATOM 128 CD1 ILE A 8 1.676 -2.350 0.546 1.00 55.51 C ATOM 0 H ILE A 8 -0.739 0.685 2.029 1.00 1.43 H new ATOM 0 HA ILE A 8 1.144 0.336 4.258 1.00 53.31 H new ATOM 0 HB ILE A 8 2.326 -1.385 2.798 1.00 14.25 H new ATOM 0 HG12 ILE A 8 -0.226 -2.078 1.472 1.00 51.00 H new ATOM 0 HG13 ILE A 8 0.509 -0.598 0.889 1.00 51.00 H new ATOM 0 HG21 ILE A 8 0.868 -3.237 3.515 1.00 41.04 H new ATOM 0 HG22 ILE A 8 1.059 -2.016 4.796 1.00 41.04 H new ATOM 0 HG23 ILE A 8 -0.441 -2.075 3.840 1.00 41.04 H new ATOM 0 HD11 ILE A 8 1.237 -2.520 -0.437 1.00 55.51 H new ATOM 0 HD12 ILE A 8 2.614 -1.806 0.436 1.00 55.51 H new ATOM 0 HD13 ILE A 8 1.867 -3.309 1.028 1.00 55.51 H new ATOM 139 N CYS A 9 2.891 1.628 3.013 1.00 71.31 N ATOM 140 CA CYS A 9 3.825 2.531 2.351 1.00 72.21 C ATOM 141 C CYS A 9 5.184 1.862 2.155 1.00 62.22 C ATOM 142 O CYS A 9 5.671 1.156 3.036 1.00 21.03 O ATOM 143 CB CYS A 9 3.989 3.815 3.167 1.00 53.31 C ATOM 144 SG CYS A 9 2.452 4.774 3.358 1.00 44.35 S ATOM 0 H CYS A 9 3.130 1.410 3.981 1.00 71.31 H new ATOM 0 HA CYS A 9 3.418 2.780 1.371 1.00 72.21 H new ATOM 0 HB2 CYS A 9 4.370 3.559 4.155 1.00 53.31 H new ATOM 0 HB3 CYS A 9 4.740 4.444 2.689 1.00 53.31 H new ATOM 148 N PHE A 10 5.788 2.096 0.996 1.00 31.13 N ATOM 149 CA PHE A 10 7.090 1.517 0.684 1.00 4.11 C ATOM 150 C PHE A 10 8.216 2.481 1.046 1.00 10.23 C ATOM 151 O PHE A 10 8.008 3.683 1.209 1.00 42.53 O ATOM 152 CB PHE A 10 7.168 1.160 -0.802 1.00 1.41 C ATOM 153 CG PHE A 10 6.696 -0.232 -1.109 1.00 41.22 C ATOM 154 CD1 PHE A 10 7.603 -1.237 -1.404 1.00 3.41 C ATOM 155 CD2 PHE A 10 5.345 -0.535 -1.105 1.00 62.24 C ATOM 156 CE1 PHE A 10 7.169 -2.519 -1.688 1.00 15.00 C ATOM 157 CE2 PHE A 10 4.905 -1.815 -1.388 1.00 41.25 C ATOM 158 CZ PHE A 10 5.818 -2.809 -1.680 1.00 42.31 C ATOM 0 H PHE A 10 5.398 2.682 0.257 1.00 31.13 H new ATOM 0 HA PHE A 10 7.208 0.610 1.277 1.00 4.11 H new ATOM 0 HB2 PHE A 10 6.569 1.872 -1.370 1.00 1.41 H new ATOM 0 HB3 PHE A 10 8.199 1.269 -1.140 1.00 1.41 H new ATOM 0 HD1 PHE A 10 8.660 -1.017 -1.412 1.00 3.41 H new ATOM 0 HD2 PHE A 10 4.626 0.238 -0.878 1.00 62.24 H new ATOM 0 HE1 PHE A 10 7.886 -3.294 -1.916 1.00 15.00 H new ATOM 0 HE2 PHE A 10 3.848 -2.037 -1.381 1.00 41.25 H new ATOM 0 HZ PHE A 10 5.477 -3.810 -1.901 1.00 42.31 H new ATOM 167 N PRO A 11 9.438 1.942 1.178 1.00 43.23 N ATOM 168 CA PRO A 11 10.620 2.736 1.524 1.00 22.51 C ATOM 169 C PRO A 11 11.044 3.666 0.392 1.00 62.44 C ATOM 170 O PRO A 11 11.921 4.512 0.569 1.00 32.20 O ATOM 171 CB PRO A 11 11.696 1.677 1.777 1.00 42.13 C ATOM 172 CG PRO A 11 11.261 0.496 0.981 1.00 14.22 C ATOM 173 CD PRO A 11 9.757 0.516 0.998 1.00 42.34 C ATOM 0 HA PRO A 11 10.437 3.390 2.377 1.00 22.51 H new ATOM 0 HB2 PRO A 11 12.678 2.028 1.460 1.00 42.13 H new ATOM 0 HB3 PRO A 11 11.771 1.434 2.837 1.00 42.13 H new ATOM 0 HG2 PRO A 11 11.640 0.552 -0.039 1.00 14.22 H new ATOM 0 HG3 PRO A 11 11.644 -0.428 1.413 1.00 14.22 H new ATOM 0 HD2 PRO A 11 9.339 0.125 0.070 1.00 42.34 H new ATOM 0 HD3 PRO A 11 9.356 -0.091 1.810 1.00 42.34 H new ATOM 178 N ASP A 12 10.418 3.503 -0.768 1.00 43.15 N ATOM 179 CA ASP A 12 10.729 4.331 -1.927 1.00 22.12 C ATOM 180 C ASP A 12 9.818 5.553 -1.986 1.00 30.34 C ATOM 181 O ASP A 12 10.261 6.656 -2.298 1.00 43.41 O ATOM 182 CB ASP A 12 10.593 3.514 -3.214 1.00 55.13 C ATOM 183 CG ASP A 12 11.362 4.122 -4.370 1.00 50.21 C ATOM 184 OD1 ASP A 12 11.469 3.461 -5.423 1.00 52.11 O ATOM 185 OD2 ASP A 12 11.858 5.258 -4.220 1.00 73.24 O ATOM 0 H ASP A 12 9.692 2.805 -0.931 1.00 43.15 H new ATOM 0 HA ASP A 12 11.759 4.675 -1.830 1.00 22.12 H new ATOM 0 HB2 ASP A 12 10.951 2.500 -3.037 1.00 55.13 H new ATOM 0 HB3 ASP A 12 9.539 3.437 -3.483 1.00 55.13 H new ATOM 189 N GLY A 13 8.540 5.346 -1.683 1.00 22.51 N ATOM 190 CA GLY A 13 7.585 6.437 -1.709 1.00 70.41 C ATOM 191 C GLY A 13 6.292 6.064 -2.407 1.00 31.42 C ATOM 192 O GLY A 13 5.982 6.589 -3.475 1.00 23.44 O ATOM 0 H GLY A 13 8.149 4.441 -1.420 1.00 22.51 H new ATOM 0 HA2 GLY A 13 7.366 6.747 -0.687 1.00 70.41 H new ATOM 0 HA3 GLY A 13 8.032 7.294 -2.213 1.00 70.41 H new ATOM 196 N ARG A 14 5.538 5.149 -1.803 1.00 22.13 N ATOM 197 CA ARG A 14 4.275 4.703 -2.375 1.00 12.14 C ATOM 198 C ARG A 14 3.359 4.133 -1.297 1.00 42.51 C ATOM 199 O ARG A 14 3.495 2.976 -0.901 1.00 4.21 O ATOM 200 CB ARG A 14 4.524 3.649 -3.456 1.00 35.53 C ATOM 201 CG ARG A 14 3.577 3.753 -4.640 1.00 43.44 C ATOM 202 CD ARG A 14 2.377 2.830 -4.477 1.00 35.45 C ATOM 203 NE ARG A 14 1.835 2.409 -5.766 1.00 33.41 N ATOM 204 CZ ARG A 14 1.114 3.199 -6.554 1.00 20.54 C ATOM 205 NH1 ARG A 14 0.853 4.444 -6.187 1.00 23.12 N ATOM 206 NH2 ARG A 14 0.653 2.742 -7.711 1.00 53.32 N ATOM 0 H ARG A 14 5.781 4.703 -0.918 1.00 22.13 H new ATOM 0 HA ARG A 14 3.785 5.567 -2.824 1.00 12.14 H new ATOM 0 HB2 ARG A 14 5.550 3.743 -3.813 1.00 35.53 H new ATOM 0 HB3 ARG A 14 4.430 2.658 -3.013 1.00 35.53 H new ATOM 0 HG2 ARG A 14 3.234 4.782 -4.744 1.00 43.44 H new ATOM 0 HG3 ARG A 14 4.110 3.501 -5.557 1.00 43.44 H new ATOM 0 HD2 ARG A 14 2.670 1.952 -3.902 1.00 35.45 H new ATOM 0 HD3 ARG A 14 1.601 3.340 -3.906 1.00 35.45 H new ATOM 0 HE ARG A 14 2.020 1.456 -6.079 1.00 33.41 H new ATOM 0 HH11 ARG A 14 1.206 4.798 -5.298 1.00 23.12 H new ATOM 0 HH12 ARG A 14 0.299 5.049 -6.793 1.00 23.12 H new ATOM 0 HH21 ARG A 14 0.852 1.783 -7.996 1.00 53.32 H new ATOM 0 HH22 ARG A 14 0.100 3.349 -8.315 1.00 53.32 H new TER 217 ARG A 14