USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 hydrogens (36 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 11 DPN H2 : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD NoAdj-H: A 12 MMO H2 : A 12 MMO N : A 11 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.554 (180deg=0.174) USER MOD Single : A 2 THR OG1 : rot -44:sc= 0.697 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0495 USER MOD Single : A 10 HIS : no HE2:sc= -0.551 K(o=-0.55,f=-2.6) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.189 -2.790 0.591 1.00 74.31 N ATOM 2 CA CYS A 1 2.221 -1.954 -0.009 1.00 22.44 C ATOM 3 C CYS A 1 3.412 -2.799 -0.458 1.00 53.24 C ATOM 4 O CYS A 1 3.547 -3.959 -0.071 1.00 11.54 O ATOM 5 CB CYS A 1 2.686 -0.890 0.987 1.00 72.51 C ATOM 6 SG CYS A 1 1.329 -0.035 1.849 1.00 14.42 S ATOM 0 H3 CYS A 1 0.705 -2.259 1.343 1.00 74.31 H new ATOM 0 HA CYS A 1 1.794 -1.463 -0.884 1.00 22.44 H new ATOM 0 HB2 CYS A 1 3.334 -1.359 1.727 1.00 72.51 H new ATOM 0 HB3 CYS A 1 3.289 -0.151 0.458 1.00 72.51 H new ATOM 10 N THR A 2 4.273 -2.208 -1.282 1.00 13.33 N ATOM 11 CA THR A 2 5.449 -2.903 -1.786 1.00 14.13 C ATOM 12 C THR A 2 6.683 -2.569 -0.955 1.00 31.43 C ATOM 13 O THR A 2 7.812 -2.809 -1.381 1.00 1.14 O ATOM 14 CB THR A 2 5.724 -2.548 -3.259 1.00 41.30 C ATOM 15 OG1 THR A 2 6.731 -3.414 -3.792 1.00 74.14 O ATOM 16 CG2 THR A 2 6.170 -1.099 -3.393 1.00 4.45 C ATOM 0 H THR A 2 4.176 -1.248 -1.614 1.00 13.33 H new ATOM 0 HA THR A 2 5.241 -3.970 -1.711 1.00 14.13 H new ATOM 0 HB THR A 2 4.799 -2.680 -3.820 1.00 41.30 H new ATOM 0 HG1 THR A 2 7.460 -3.507 -3.143 1.00 74.14 H new ATOM 0 HG21 THR A 2 6.358 -0.872 -4.442 1.00 4.45 H new ATOM 0 HG22 THR A 2 5.388 -0.441 -3.014 1.00 4.45 H new ATOM 0 HG23 THR A 2 7.084 -0.945 -2.819 1.00 4.45 H new ATOM 24 N ALA A 3 6.460 -2.016 0.232 1.00 13.34 N ATOM 25 CA ALA A 3 7.553 -1.652 1.123 1.00 21.41 C ATOM 26 C ALA A 3 8.637 -0.880 0.376 1.00 22.34 C ATOM 27 O ALA A 3 9.776 -1.337 0.270 1.00 54.45 O ATOM 28 CB ALA A 3 8.142 -2.896 1.772 1.00 71.41 C ATOM 0 H ALA A 3 5.531 -1.810 0.599 1.00 13.34 H new ATOM 0 HA ALA A 3 7.152 -1.004 1.902 1.00 21.41 H new ATOM 0 HB1 ALA A 3 8.958 -2.609 2.435 1.00 71.41 H new ATOM 0 HB2 ALA A 3 7.370 -3.407 2.347 1.00 71.41 H new ATOM 0 HB3 ALA A 3 8.521 -3.565 0.999 1.00 71.41 H new ATOM 34 N SER A 4 8.274 0.290 -0.140 1.00 13.02 N ATOM 35 CA SER A 4 9.214 1.122 -0.881 1.00 41.32 C ATOM 36 C SER A 4 9.457 2.443 -0.157 1.00 61.23 C ATOM 37 O SER A 4 8.914 2.681 0.922 1.00 75.10 O ATOM 38 CB SER A 4 8.687 1.390 -2.292 1.00 41.43 C ATOM 39 OG SER A 4 9.685 1.982 -3.106 1.00 43.20 O ATOM 0 H SER A 4 7.336 0.683 -0.058 1.00 13.02 H new ATOM 0 HA SER A 4 10.161 0.586 -0.950 1.00 41.32 H new ATOM 0 HB2 SER A 4 8.353 0.455 -2.742 1.00 41.43 H new ATOM 0 HB3 SER A 4 7.819 2.047 -2.240 1.00 41.43 H new ATOM 0 HG SER A 4 9.324 2.141 -4.003 1.00 43.20 H new ATOM 44 N ILE A 5 10.279 3.297 -0.758 1.00 11.42 N ATOM 45 CA ILE A 5 10.595 4.594 -0.173 1.00 15.42 C ATOM 46 C ILE A 5 10.635 5.684 -1.238 1.00 11.35 C ATOM 47 O ILE A 5 11.597 5.809 -1.996 1.00 70.44 O ATOM 48 CB ILE A 5 11.945 4.564 0.566 1.00 23.12 C ATOM 49 CG1 ILE A 5 11.914 3.522 1.688 1.00 10.04 C ATOM 50 CG2 ILE A 5 12.274 5.940 1.124 1.00 41.33 C ATOM 51 CD1 ILE A 5 10.897 3.825 2.766 1.00 62.31 C ATOM 0 H ILE A 5 10.738 3.114 -1.650 1.00 11.42 H new ATOM 0 HA ILE A 5 9.803 4.818 0.542 1.00 15.42 H new ATOM 0 HB ILE A 5 12.724 4.285 -0.143 1.00 23.12 H new ATOM 0 HG12 ILE A 5 11.696 2.544 1.259 1.00 10.04 H new ATOM 0 HG13 ILE A 5 12.903 3.458 2.141 1.00 10.04 H new ATOM 0 HG21 ILE A 5 13.231 5.902 1.644 1.00 41.33 H new ATOM 0 HG22 ILE A 5 12.332 6.659 0.307 1.00 41.33 H new ATOM 0 HG23 ILE A 5 11.494 6.246 1.822 1.00 41.33 H new ATOM 0 HD11 ILE A 5 10.931 3.046 3.527 1.00 62.31 H new ATOM 0 HD12 ILE A 5 11.126 4.788 3.222 1.00 62.31 H new ATOM 0 HD13 ILE A 5 9.900 3.860 2.326 1.00 62.31 H new ATOM 62 N PRO A 6 9.566 6.492 -1.299 1.00 23.31 N ATOM 63 CA PRO A 6 8.415 6.352 -0.401 1.00 31.32 C ATOM 64 C PRO A 6 7.604 5.095 -0.695 1.00 10.13 C ATOM 65 O PRO A 6 7.507 4.639 -1.835 1.00 64.42 O ATOM 66 CB PRO A 6 7.586 7.605 -0.690 1.00 12.00 C ATOM 67 CG PRO A 6 7.956 7.992 -2.080 1.00 63.04 C ATOM 68 CD PRO A 6 9.400 7.607 -2.247 1.00 34.33 C ATOM 0 HA PRO A 6 8.718 6.258 0.642 1.00 31.32 H new ATOM 0 HB2 PRO A 6 6.518 7.401 -0.607 1.00 12.00 H new ATOM 0 HB3 PRO A 6 7.814 8.403 0.017 1.00 12.00 H new ATOM 0 HG2 PRO A 6 7.328 7.478 -2.808 1.00 63.04 H new ATOM 0 HG3 PRO A 6 7.817 9.062 -2.237 1.00 63.04 H new ATOM 0 HD2 PRO A 6 9.619 7.301 -3.270 1.00 34.33 H new ATOM 0 HD3 PRO A 6 10.067 8.437 -2.013 1.00 34.33 H new ATOM 73 N PRO A 7 7.002 4.520 0.357 1.00 72.23 N ATOM 74 CA PRO A 7 6.185 3.307 0.237 1.00 25.31 C ATOM 75 C PRO A 7 4.874 3.563 -0.497 1.00 54.10 C ATOM 76 O PRO A 7 4.211 4.575 -0.268 1.00 14.12 O ATOM 77 CB PRO A 7 5.916 2.916 1.692 1.00 11.00 C ATOM 78 CG PRO A 7 6.028 4.190 2.455 1.00 40.33 C ATOM 79 CD PRO A 7 7.072 5.007 1.744 1.00 5.15 C ATOM 0 HA PRO A 7 6.688 2.532 -0.341 1.00 25.31 H new ATOM 0 HB2 PRO A 7 4.927 2.472 1.806 1.00 11.00 H new ATOM 0 HB3 PRO A 7 6.638 2.179 2.044 1.00 11.00 H new ATOM 0 HG2 PRO A 7 5.073 4.715 2.481 1.00 40.33 H new ATOM 0 HG3 PRO A 7 6.317 4.002 3.489 1.00 40.33 H new ATOM 0 HD2 PRO A 7 6.858 6.074 1.806 1.00 5.15 H new ATOM 0 HD3 PRO A 7 8.062 4.855 2.174 1.00 5.15 H new ATOM 84 N ILE A 8 4.505 2.639 -1.380 1.00 62.21 N ATOM 85 CA ILE A 8 3.272 2.764 -2.146 1.00 43.14 C ATOM 86 C ILE A 8 2.278 1.672 -1.769 1.00 14.45 C ATOM 87 O ILE A 8 2.639 0.501 -1.654 1.00 23.32 O ATOM 88 CB ILE A 8 3.542 2.698 -3.661 1.00 13.13 C ATOM 89 CG1 ILE A 8 2.229 2.516 -4.427 1.00 5.02 C ATOM 90 CG2 ILE A 8 4.507 1.566 -3.977 1.00 34.14 C ATOM 91 CD1 ILE A 8 1.905 1.072 -4.738 1.00 24.21 C ATOM 0 H ILE A 8 5.043 1.796 -1.582 1.00 62.21 H new ATOM 0 HA ILE A 8 2.846 3.738 -1.904 1.00 43.14 H new ATOM 0 HB ILE A 8 3.998 3.637 -3.976 1.00 13.13 H new ATOM 0 HG12 ILE A 8 1.415 2.945 -3.843 1.00 5.02 H new ATOM 0 HG13 ILE A 8 2.282 3.077 -5.360 1.00 5.02 H new ATOM 0 HG21 ILE A 8 4.688 1.532 -5.051 1.00 34.14 H new ATOM 0 HG22 ILE A 8 5.449 1.735 -3.455 1.00 34.14 H new ATOM 0 HG23 ILE A 8 4.076 0.619 -3.651 1.00 34.14 H new ATOM 0 HD11 ILE A 8 0.962 1.020 -5.281 1.00 24.21 H new ATOM 0 HD12 ILE A 8 2.700 0.644 -5.349 1.00 24.21 H new ATOM 0 HD13 ILE A 8 1.820 0.510 -3.808 1.00 24.21 H new ATOM 102 N CYS A 9 1.022 2.062 -1.580 1.00 45.10 N ATOM 103 CA CYS A 9 -0.028 1.117 -1.218 1.00 2.24 C ATOM 104 C CYS A 9 -1.031 0.956 -2.354 1.00 53.34 C ATOM 105 O CYS A 9 -1.590 1.937 -2.847 1.00 15.02 O ATOM 106 CB CYS A 9 -0.747 1.584 0.050 1.00 32.45 C ATOM 107 SG CYS A 9 0.313 1.631 1.532 1.00 75.41 S ATOM 0 H CYS A 9 0.706 3.027 -1.672 1.00 45.10 H new ATOM 0 HA CYS A 9 0.438 0.150 -1.029 1.00 2.24 H new ATOM 0 HB2 CYS A 9 -1.156 2.580 -0.123 1.00 32.45 H new ATOM 0 HB3 CYS A 9 -1.591 0.921 0.241 1.00 32.45 H new ATOM 111 N HIS A 10 -1.255 -0.287 -2.769 1.00 21.32 N ATOM 112 CA HIS A 10 -2.193 -0.577 -3.848 1.00 63.20 C ATOM 113 C HIS A 10 -3.443 -1.269 -3.312 1.00 3.01 C ATOM 114 O HIS A 10 -4.082 -2.050 -4.015 1.00 14.04 O ATOM 115 CB HIS A 10 -1.526 -1.454 -4.909 1.00 45.04 C ATOM 116 CG HIS A 10 -0.992 -2.745 -4.370 1.00 41.11 C ATOM 117 ND1 HIS A 10 -1.802 -3.786 -3.969 1.00 15.12 N ATOM 118 CD2 HIS A 10 0.280 -3.161 -4.167 1.00 51.51 C ATOM 119 CE1 HIS A 10 -1.053 -4.786 -3.542 1.00 61.44 C ATOM 120 NE2 HIS A 10 0.216 -4.432 -3.652 1.00 51.24 N ATOM 0 H HIS A 10 -0.800 -1.110 -2.374 1.00 21.32 H new ATOM 0 HA HIS A 10 -2.490 0.369 -4.302 1.00 63.20 H new ATOM 0 HB2 HIS A 10 -2.248 -1.670 -5.697 1.00 45.04 H new ATOM 0 HB3 HIS A 10 -0.710 -0.897 -5.369 1.00 45.04 H new ATOM 0 HD1 HIS A 10 -2.822 -3.784 -3.998 1.00 15.12 H new ATOM 0 HD2 HIS A 10 1.178 -2.598 -4.372 1.00 51.51 H new ATOM 0 HE1 HIS A 10 -1.415 -5.732 -3.167 1.00 61.44 H new HETATM 127 N DPN A 11 -3.783 -0.977 -2.060 1.00 62.24 N HETATM 128 CA DPN A 11 -4.955 -1.571 -1.429 1.00 0.41 C HETATM 129 C DPN A 11 -5.108 -1.077 0.008 1.00 34.04 C HETATM 130 O DPN A 11 -4.635 0.004 0.357 1.00 25.43 O HETATM 131 CB DPN A 11 -6.215 -1.239 -2.231 1.00 31.51 C HETATM 132 CG DPN A 11 -6.207 0.143 -2.818 1.00 73.45 C HETATM 133 CD1 DPN A 11 -6.218 0.327 -4.191 1.00 14.31 C HETATM 134 CD2 DPN A 11 -6.184 1.260 -1.997 1.00 20.51 C HETATM 135 CE1 DPN A 11 -6.211 1.597 -4.736 1.00 65.20 C HETATM 136 CE2 DPN A 11 -6.175 2.533 -2.535 1.00 25.42 C HETATM 137 CZ DPN A 11 -6.188 2.702 -3.906 1.00 1.35 C HETATM 0 HZ DPN A 11 -6.180 3.705 -4.333 1.00 1.35 H new HETATM 0 HE2 DPN A 11 -6.158 3.403 -1.878 1.00 25.42 H new HETATM 0 HE1 DPN A 11 -6.224 1.727 -5.818 1.00 65.20 H new HETATM 0 HD2 DPN A 11 -6.173 1.133 -0.915 1.00 20.51 H new HETATM 0 HD1 DPN A 11 -6.232 -0.541 -4.850 1.00 14.31 H new HETATM 0 HB3 DPN A 11 -6.325 -1.966 -3.036 1.00 31.51 H new HETATM 0 HB2 DPN A 11 -7.086 -1.345 -1.584 1.00 31.51 H new HETATM 0 HA DPN A 11 -4.819 -2.652 -1.411 1.00 0.41 H new HETATM 0 H DPN A 11 -3.197 -0.326 -1.537 1.00 62.24 H new HETATM 147 N MMO A 12 -5.773 -1.878 0.834 1.00 14.24 N HETATM 148 CA MMO A 12 -5.989 -1.524 2.231 1.00 2.03 C HETATM 149 C MMO A 12 -5.744 -2.725 3.140 1.00 22.11 C HETATM 150 O MMO A 12 -6.685 -3.386 3.580 1.00 72.44 O HETATM 151 CB MMO A 12 -7.413 -1.000 2.434 1.00 74.34 C HETATM 152 CG MMO A 12 -7.623 0.409 1.907 1.00 43.22 C HETATM 153 CD MMO A 12 -9.091 0.806 1.948 1.00 52.20 C HETATM 154 NE MMO A 12 -9.882 0.073 0.962 1.00 43.54 N HETATM 155 CZ MMO A 12 -11.087 0.457 0.557 1.00 44.30 C HETATM 156 NH2 MMO A 12 -11.638 1.557 1.049 1.00 63.14 N HETATM 157 NH1 MMO A 12 -11.746 -0.263 -0.343 1.00 24.34 N HETATM 158 CN MMO A 12 -6.305 -3.151 0.327 1.00 70.34 C HETATM 0 HH22 MMO A 12 -12.564 1.848 0.735 1.00 63.14 H new HETATM 0 HH21 MMO A 12 -11.136 2.113 1.742 1.00 63.14 H new HETATM 0 HH11 MMO A 12 -12.647 0.175 -0.536 1.00 24.34 H new HETATM 0 HCG2 MMO A 12 -7.038 1.112 2.501 1.00 43.22 H new HETATM 0 HCG1 MMO A 12 -7.256 0.474 0.883 1.00 43.22 H new HETATM 0 HCD2 MMO A 12 -9.490 0.619 2.945 1.00 52.20 H new HETATM 0 HCD1 MMO A 12 -9.183 1.876 1.764 1.00 52.20 H new HETATM 0 HCB2 MMO A 12 -8.113 -1.673 1.938 1.00 74.34 H new HETATM 0 HCB1 MMO A 12 -7.651 -1.020 3.498 1.00 74.34 H new HETATM 0 HE MMO A 12 -9.488 -0.779 0.564 1.00 43.54 H new HETATM 0 HC3 MMO A 12 -5.867 -3.977 0.887 1.00 70.34 H new HETATM 0 HC2 MMO A 12 -7.388 -3.166 0.446 1.00 70.34 H new HETATM 0 HC1 MMO A 12 -6.055 -3.255 -0.729 1.00 70.34 H new HETATM 0 HA MMO A 12 -5.280 -0.739 2.494 1.00 2.03 H new HETATM 174 N E9M A 13 -4.474 -3.000 3.417 1.00 23.10 N HETATM 175 CA E9M A 13 -3.383 -2.195 2.880 1.00 35.30 C HETATM 176 CG E9M A 13 -4.090 -0.632 4.741 1.00 21.54 C HETATM 177 CD1 E9M A 13 -4.658 -1.267 5.808 1.00 1.22 C HETATM 178 CD2 E9M A 13 -4.790 0.607 4.587 1.00 31.44 C HETATM 179 CE2 E9M A 13 -5.771 0.657 5.598 1.00 54.23 C HETATM 180 C E9M A 13 -2.191 -3.071 2.514 1.00 72.43 C HETATM 181 O E9M A 13 -1.471 -3.556 3.388 1.00 15.31 O HETATM 182 CB E9M A 13 -2.958 -1.133 3.896 1.00 33.30 C HETATM 183 CE3 E9M A 13 -4.684 1.677 3.697 1.00 72.04 C HETATM 184 NE1 E9M A 13 -5.671 -0.497 6.328 1.00 13.10 N HETATM 185 CZ3 E9M A 13 -5.546 2.749 3.838 1.00 54.24 C HETATM 186 CZ2 E9M A 13 -6.639 1.737 5.738 1.00 51.44 C HETATM 187 CH2 E9M A 13 -6.512 2.773 4.852 1.00 34.25 C HETATM 188 CN2 E9M A 13 -4.162 -4.144 4.287 1.00 53.43 C ATOM 201 N ARG A 14 -1.985 -3.272 1.215 1.00 42.42 N ATOM 202 CA ARG A 14 -0.880 -4.091 0.733 1.00 3.23 C ATOM 203 C ARG A 14 0.113 -3.249 -0.062 1.00 64.42 C ATOM 204 O ARG A 14 -0.090 -2.983 -1.247 1.00 22.13 O ATOM 205 CB ARG A 14 -1.406 -5.234 -0.137 1.00 64.13 C ATOM 206 CG ARG A 14 -1.774 -6.479 0.653 1.00 35.33 C ATOM 207 CD ARG A 14 -2.438 -7.523 -0.232 1.00 63.50 C ATOM 208 NE ARG A 14 -2.638 -8.788 0.470 1.00 14.45 N ATOM 209 CZ ARG A 14 -3.151 -9.873 -0.101 1.00 63.31 C ATOM 210 NH1 ARG A 14 -3.512 -9.847 -1.376 1.00 43.32 N ATOM 211 NH2 ARG A 14 -3.301 -10.986 0.605 1.00 33.41 N ATOM 0 H ARG A 14 -2.570 -2.878 0.478 1.00 42.42 H new ATOM 0 HA ARG A 14 -0.366 -4.509 1.598 1.00 3.23 H new ATOM 0 HB2 ARG A 14 -2.283 -4.889 -0.685 1.00 64.13 H new ATOM 0 HB3 ARG A 14 -0.650 -5.494 -0.877 1.00 64.13 H new ATOM 0 HG2 ARG A 14 -0.878 -6.902 1.107 1.00 35.33 H new ATOM 0 HG3 ARG A 14 -2.447 -6.209 1.467 1.00 35.33 H new ATOM 0 HD2 ARG A 14 -3.400 -7.145 -0.579 1.00 63.50 H new ATOM 0 HD3 ARG A 14 -1.824 -7.692 -1.116 1.00 63.50 H new ATOM 0 HE ARG A 14 -2.369 -8.842 1.452 1.00 14.45 H new ATOM 0 HH11 ARG A 14 -3.396 -8.993 -1.921 1.00 43.32 H new ATOM 0 HH12 ARG A 14 -3.905 -10.681 -1.812 1.00 43.32 H new ATOM 0 HH21 ARG A 14 -3.023 -11.009 1.586 1.00 33.41 H new ATOM 0 HH22 ARG A 14 -3.695 -11.819 0.167 1.00 33.41 H new TER 222 ARG A 14