USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 hydrogens (9 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 11 DPN H : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.173 (180deg=-0.105) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -102:sc= 0.0168 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.863 -0.954 3.221 1.00 31.35 N ATOM 2 CA CYS A 1 0.172 -0.075 2.693 1.00 40.23 C ATOM 3 C CYS A 1 1.555 -0.516 3.165 1.00 2.13 C ATOM 4 O CYS A 1 1.835 -0.541 4.364 1.00 54.22 O ATOM 5 CB CYS A 1 -0.089 1.370 3.122 1.00 1.45 C ATOM 6 SG CYS A 1 -1.792 1.940 2.819 1.00 5.01 S ATOM 0 H3 CYS A 1 -1.741 -0.413 3.359 1.00 31.35 H new ATOM 0 HA CYS A 1 0.143 -0.135 1.605 1.00 40.23 H new ATOM 0 HB2 CYS A 1 0.132 1.467 4.185 1.00 1.45 H new ATOM 0 HB3 CYS A 1 0.602 2.025 2.592 1.00 1.45 H new ATOM 10 N THR A 2 2.415 -0.863 2.214 1.00 70.33 N ATOM 11 CA THR A 2 3.769 -1.304 2.531 1.00 40.21 C ATOM 12 C THR A 2 4.743 -0.132 2.525 1.00 24.21 C ATOM 13 O THR A 2 4.355 1.009 2.280 1.00 42.00 O ATOM 14 CB THR A 2 4.260 -2.371 1.536 1.00 14.05 C ATOM 15 OG1 THR A 2 4.266 -1.837 0.207 1.00 54.31 O ATOM 16 CG2 THR A 2 3.372 -3.608 1.585 1.00 64.45 C ATOM 0 H THR A 2 2.199 -0.848 1.217 1.00 70.33 H new ATOM 0 HA THR A 2 3.734 -1.739 3.530 1.00 40.21 H new ATOM 0 HB THR A 2 5.273 -2.658 1.817 1.00 14.05 H new ATOM 0 HG1 THR A 2 4.581 -2.522 -0.419 1.00 54.31 H new ATOM 0 HG21 THR A 2 3.739 -4.348 0.873 1.00 64.45 H new ATOM 0 HG22 THR A 2 3.391 -4.030 2.590 1.00 64.45 H new ATOM 0 HG23 THR A 2 2.349 -3.332 1.327 1.00 64.45 H new ATOM 24 N ALA A 3 6.012 -0.424 2.795 1.00 51.12 N ATOM 25 CA ALA A 3 7.044 0.605 2.818 1.00 72.11 C ATOM 26 C ALA A 3 8.006 0.443 1.646 1.00 42.21 C ATOM 27 O ALA A 3 9.209 0.260 1.840 1.00 55.44 O ATOM 28 CB ALA A 3 7.801 0.564 4.135 1.00 24.44 C ATOM 0 H ALA A 3 6.349 -1.364 3.001 1.00 51.12 H new ATOM 0 HA ALA A 3 6.557 1.576 2.723 1.00 72.11 H new ATOM 0 HB1 ALA A 3 8.568 1.338 4.138 1.00 24.44 H new ATOM 0 HB2 ALA A 3 7.108 0.737 4.958 1.00 24.44 H new ATOM 0 HB3 ALA A 3 8.270 -0.413 4.255 1.00 24.44 H new ATOM 34 N SER A 4 7.471 0.512 0.432 1.00 4.10 N ATOM 35 CA SER A 4 8.283 0.368 -0.770 1.00 54.43 C ATOM 36 C SER A 4 8.775 1.729 -1.260 1.00 32.12 C ATOM 37 O SER A 4 8.493 2.759 -0.648 1.00 33.22 O ATOM 38 CB SER A 4 7.479 -0.321 -1.874 1.00 75.31 C ATOM 39 OG SER A 4 8.304 -0.644 -2.981 1.00 65.31 O ATOM 0 H SER A 4 6.479 0.667 0.255 1.00 4.10 H new ATOM 0 HA SER A 4 9.149 -0.246 -0.522 1.00 54.43 H new ATOM 0 HB2 SER A 4 7.020 -1.228 -1.482 1.00 75.31 H new ATOM 0 HB3 SER A 4 6.668 0.331 -2.199 1.00 75.31 H new ATOM 0 HG SER A 4 8.163 0.011 -3.696 1.00 65.31 H new ATOM 44 N ILE A 5 9.512 1.720 -2.364 1.00 52.51 N ATOM 45 CA ILE A 5 10.043 2.952 -2.937 1.00 14.35 C ATOM 46 C ILE A 5 9.997 2.914 -4.461 1.00 62.31 C ATOM 47 O ILE A 5 10.890 2.380 -5.120 1.00 24.52 O ATOM 48 CB ILE A 5 11.493 3.204 -2.483 1.00 15.43 C ATOM 49 CG1 ILE A 5 11.580 3.202 -0.955 1.00 10.51 C ATOM 50 CG2 ILE A 5 12.003 4.522 -3.048 1.00 3.30 C ATOM 51 CD1 ILE A 5 11.859 1.837 -0.367 1.00 1.32 C ATOM 0 H ILE A 5 9.756 0.875 -2.880 1.00 52.51 H new ATOM 0 HA ILE A 5 9.412 3.765 -2.578 1.00 14.35 H new ATOM 0 HB ILE A 5 12.123 2.400 -2.864 1.00 15.43 H new ATOM 0 HG12 ILE A 5 12.366 3.890 -0.643 1.00 10.51 H new ATOM 0 HG13 ILE A 5 10.643 3.580 -0.545 1.00 10.51 H new ATOM 0 HG21 ILE A 5 13.029 4.686 -2.719 1.00 3.30 H new ATOM 0 HG22 ILE A 5 11.973 4.487 -4.137 1.00 3.30 H new ATOM 0 HG23 ILE A 5 11.373 5.338 -2.694 1.00 3.30 H new ATOM 0 HD11 ILE A 5 11.907 1.912 0.719 1.00 1.32 H new ATOM 0 HD12 ILE A 5 11.061 1.150 -0.648 1.00 1.32 H new ATOM 0 HD13 ILE A 5 12.810 1.464 -0.748 1.00 1.32 H new ATOM 62 N PRO A 6 8.935 3.496 -5.036 1.00 33.15 N ATOM 63 CA PRO A 6 7.867 4.133 -4.262 1.00 3.44 C ATOM 64 C PRO A 6 7.021 3.121 -3.496 1.00 32.04 C ATOM 65 O PRO A 6 7.009 1.928 -3.802 1.00 63.41 O ATOM 66 CB PRO A 6 7.023 4.834 -5.331 1.00 63.03 C ATOM 67 CG PRO A 6 7.274 4.060 -6.578 1.00 32.23 C ATOM 68 CD PRO A 6 8.694 3.575 -6.486 1.00 61.54 C ATOM 0 HA PRO A 6 8.262 4.806 -3.501 1.00 3.44 H new ATOM 0 HB2 PRO A 6 5.965 4.828 -5.067 1.00 63.03 H new ATOM 0 HB3 PRO A 6 7.317 5.877 -5.446 1.00 63.03 H new ATOM 0 HG2 PRO A 6 6.581 3.223 -6.664 1.00 32.23 H new ATOM 0 HG3 PRO A 6 7.131 4.684 -7.460 1.00 32.23 H new ATOM 0 HD2 PRO A 6 8.819 2.605 -6.967 1.00 61.54 H new ATOM 0 HD3 PRO A 6 9.386 4.263 -6.971 1.00 61.54 H new ATOM 73 N PRO A 7 6.295 3.604 -2.478 1.00 44.21 N ATOM 74 CA PRO A 7 5.433 2.756 -1.648 1.00 40.43 C ATOM 75 C PRO A 7 4.210 2.253 -2.408 1.00 55.13 C ATOM 76 O PRO A 7 3.878 2.767 -3.477 1.00 71.44 O ATOM 77 CB PRO A 7 5.009 3.689 -0.510 1.00 54.45 C ATOM 78 CG PRO A 7 5.113 5.060 -1.085 1.00 24.31 C ATOM 79 CD PRO A 7 6.260 5.015 -2.057 1.00 23.55 C ATOM 0 HA PRO A 7 5.948 1.856 -1.311 1.00 40.43 H new ATOM 0 HB2 PRO A 7 3.993 3.474 -0.180 1.00 54.45 H new ATOM 0 HB3 PRO A 7 5.657 3.574 0.359 1.00 54.45 H new ATOM 0 HG2 PRO A 7 4.188 5.344 -1.586 1.00 24.31 H new ATOM 0 HG3 PRO A 7 5.292 5.798 -0.304 1.00 24.31 H new ATOM 0 HD2 PRO A 7 6.096 5.683 -2.903 1.00 23.55 H new ATOM 0 HD3 PRO A 7 7.196 5.318 -1.588 1.00 23.55 H new ATOM 84 N ILE A 8 3.545 1.249 -1.851 1.00 65.31 N ATOM 85 CA ILE A 8 2.360 0.678 -2.476 1.00 14.23 C ATOM 86 C ILE A 8 1.200 0.600 -1.488 1.00 4.34 C ATOM 87 O ILE A 8 1.390 0.282 -0.313 1.00 53.24 O ATOM 88 CB ILE A 8 2.639 -0.731 -3.032 1.00 12.04 C ATOM 89 CG1 ILE A 8 3.570 -0.649 -4.243 1.00 73.24 C ATOM 90 CG2 ILE A 8 1.334 -1.421 -3.406 1.00 64.52 C ATOM 91 CD1 ILE A 8 5.038 -0.732 -3.883 1.00 33.15 C ATOM 0 H ILE A 8 3.807 0.813 -0.967 1.00 65.31 H new ATOM 0 HA ILE A 8 2.090 1.339 -3.300 1.00 14.23 H new ATOM 0 HB ILE A 8 3.130 -1.321 -2.258 1.00 12.04 H new ATOM 0 HG12 ILE A 8 3.327 -1.457 -4.933 1.00 73.24 H new ATOM 0 HG13 ILE A 8 3.386 0.287 -4.770 1.00 73.24 H new ATOM 0 HG21 ILE A 8 1.547 -2.416 -3.797 1.00 64.52 H new ATOM 0 HG22 ILE A 8 0.702 -1.507 -2.522 1.00 64.52 H new ATOM 0 HG23 ILE A 8 0.818 -0.835 -4.166 1.00 64.52 H new ATOM 0 HD11 ILE A 8 5.639 -0.667 -4.790 1.00 33.15 H new ATOM 0 HD12 ILE A 8 5.296 0.091 -3.217 1.00 33.15 H new ATOM 0 HD13 ILE A 8 5.237 -1.680 -3.383 1.00 33.15 H new ATOM 102 N CYS A 9 -0.002 0.894 -1.972 1.00 15.43 N ATOM 103 CA CYS A 9 -1.195 0.857 -1.134 1.00 3.13 C ATOM 104 C CYS A 9 -2.403 0.369 -1.926 1.00 61.42 C ATOM 105 O CYS A 9 -2.648 0.821 -3.046 1.00 14.02 O ATOM 106 CB CYS A 9 -1.478 2.242 -0.552 1.00 43.05 C ATOM 107 SG CYS A 9 -2.593 2.232 0.889 1.00 23.42 S ATOM 0 H CYS A 9 -0.176 1.161 -2.941 1.00 15.43 H new ATOM 0 HA CYS A 9 -1.013 0.158 -0.318 1.00 3.13 H new ATOM 0 HB2 CYS A 9 -0.533 2.703 -0.263 1.00 43.05 H new ATOM 0 HB3 CYS A 9 -1.914 2.869 -1.330 1.00 43.05 H new ATOM 111 N HIS A 10 -3.157 -0.555 -1.339 1.00 64.32 N ATOM 112 CA HIS A 10 -4.341 -1.103 -1.990 1.00 33.44 C ATOM 113 C HIS A 10 -5.608 -0.435 -1.467 1.00 21.05 C ATOM 114 O HIS A 10 -6.577 -1.109 -1.112 1.00 41.34 O ATOM 115 CB HIS A 10 -4.418 -2.614 -1.766 1.00 21.41 C ATOM 116 CG HIS A 10 -3.300 -3.374 -2.413 1.00 50.02 C ATOM 117 ND1 HIS A 10 -3.331 -3.784 -3.729 1.00 51.43 N ATOM 118 CD2 HIS A 10 -2.114 -3.795 -1.917 1.00 42.03 C ATOM 119 CE1 HIS A 10 -2.213 -4.426 -4.014 1.00 71.53 C ATOM 120 NE2 HIS A 10 -1.457 -4.446 -2.932 1.00 31.31 N ATOM 0 H HIS A 10 -2.969 -0.940 -0.413 1.00 64.32 H new ATOM 0 HA HIS A 10 -4.262 -0.904 -3.059 1.00 33.44 H new ATOM 0 HB2 HIS A 10 -4.411 -2.815 -0.695 1.00 21.41 H new ATOM 0 HB3 HIS A 10 -5.368 -2.982 -2.153 1.00 21.41 H new ATOM 0 HD2 HIS A 10 -1.751 -3.647 -0.911 1.00 42.03 H new ATOM 0 HE1 HIS A 10 -1.960 -4.861 -4.970 1.00 71.53 H new ATOM 0 HE2 HIS A 10 -0.534 -4.875 -2.861 1.00 31.31 H new HETATM 127 N DPN A 11 -5.595 0.893 -1.418 1.00 23.33 N HETATM 128 CA DPN A 11 -6.742 1.653 -0.938 1.00 14.24 C HETATM 129 C DPN A 11 -6.806 1.637 0.587 1.00 21.30 C HETATM 130 O DPN A 11 -5.906 2.138 1.262 1.00 31.41 O HETATM 131 CB DPN A 11 -6.673 3.096 -1.441 1.00 43.24 C HETATM 132 CG DPN A 11 -7.330 3.298 -2.776 1.00 44.41 C HETATM 133 CD1 DPN A 11 -8.702 3.158 -2.915 1.00 30.00 C HETATM 134 CD2 DPN A 11 -6.577 3.626 -3.891 1.00 72.43 C HETATM 135 CE1 DPN A 11 -9.310 3.345 -4.143 1.00 64.21 C HETATM 136 CE2 DPN A 11 -7.179 3.812 -5.121 1.00 42.51 C HETATM 137 CZ DPN A 11 -8.547 3.672 -5.248 1.00 4.14 C HETATM 0 HZ DPN A 11 -9.024 3.819 -6.217 1.00 4.14 H new HETATM 0 HE2 DPN A 11 -6.574 4.069 -5.991 1.00 42.51 H new HETATM 0 HE1 DPN A 11 -10.390 3.235 -4.239 1.00 64.21 H new HETATM 0 HD2 DPN A 11 -5.497 3.739 -3.797 1.00 72.43 H new HETATM 0 HD1 DPN A 11 -9.308 2.898 -2.047 1.00 30.00 H new HETATM 0 HB3 DPN A 11 -7.147 3.750 -0.709 1.00 43.24 H new HETATM 0 HB2 DPN A 11 -5.628 3.399 -1.510 1.00 43.24 H new HETATM 0 HA DPN A 11 -7.645 1.183 -1.328 1.00 14.24 H new ATOM 147 N ARG A 12 -7.875 1.057 1.123 1.00 73.30 N ATOM 148 CA ARG A 12 -8.056 0.975 2.567 1.00 3.22 C ATOM 149 C ARG A 12 -7.877 -0.458 3.058 1.00 34.44 C ATOM 150 O ARG A 12 -8.675 -0.958 3.851 1.00 72.34 O ATOM 151 CB ARG A 12 -9.443 1.489 2.957 1.00 31.11 C ATOM 152 CG ARG A 12 -10.579 0.784 2.234 1.00 40.42 C ATOM 153 CD ARG A 12 -11.933 1.183 2.802 1.00 54.13 C ATOM 154 NE ARG A 12 -12.230 0.486 4.051 1.00 15.03 N ATOM 155 CZ ARG A 12 -13.409 0.540 4.660 1.00 44.44 C ATOM 156 NH1 ARG A 12 -13.601 -0.122 5.794 1.00 12.11 N ATOM 157 NH2 ARG A 12 -14.395 1.259 4.141 1.00 61.33 N ATOM 0 H ARG A 12 -8.629 0.637 0.579 1.00 73.30 H new ATOM 0 HA ARG A 12 -7.297 1.599 3.039 1.00 3.22 H new ATOM 0 HB2 ARG A 12 -9.577 1.368 4.032 1.00 31.11 H new ATOM 0 HB3 ARG A 12 -9.498 2.557 2.747 1.00 31.11 H new ATOM 0 HG2 ARG A 12 -10.543 1.027 1.172 1.00 40.42 H new ATOM 0 HG3 ARG A 12 -10.451 -0.295 2.318 1.00 40.42 H new ATOM 0 HD2 ARG A 12 -11.951 2.259 2.974 1.00 54.13 H new ATOM 0 HD3 ARG A 12 -12.711 0.964 2.071 1.00 54.13 H new ATOM 0 HE ARG A 12 -11.492 -0.073 4.479 1.00 15.03 H new ATOM 0 HH11 ARG A 12 -12.843 -0.672 6.198 1.00 12.11 H new ATOM 0 HH12 ARG A 12 -14.506 -0.081 6.262 1.00 12.11 H new ATOM 0 HH21 ARG A 12 -14.249 1.772 3.272 1.00 61.33 H new ATOM 0 HH22 ARG A 12 -15.299 1.299 4.611 1.00 61.33 H new ATOM 168 N TRP A 13 -6.825 -1.115 2.579 1.00 4.43 N ATOM 169 CA TRP A 13 -6.541 -2.491 2.969 1.00 70.13 C ATOM 170 C TRP A 13 -5.138 -2.612 3.553 1.00 35.01 C ATOM 171 O TRP A 13 -4.972 -2.864 4.747 1.00 55.11 O ATOM 172 CB TRP A 13 -6.688 -3.424 1.765 1.00 2.10 C ATOM 173 CG TRP A 13 -6.818 -4.867 2.146 1.00 12.44 C ATOM 174 CD1 TRP A 13 -5.839 -5.672 2.657 1.00 75.14 C ATOM 175 CD2 TRP A 13 -7.994 -5.679 2.044 1.00 71.44 C ATOM 176 NE1 TRP A 13 -6.335 -6.933 2.878 1.00 1.31 N ATOM 177 CE2 TRP A 13 -7.655 -6.964 2.511 1.00 11.32 C ATOM 178 CE3 TRP A 13 -9.299 -5.444 1.604 1.00 2.51 C ATOM 179 CZ2 TRP A 13 -8.576 -8.007 2.550 1.00 71.45 C ATOM 180 CZ3 TRP A 13 -10.212 -6.481 1.642 1.00 63.21 C ATOM 181 CH2 TRP A 13 -9.846 -7.750 2.113 1.00 1.42 C ATOM 0 H TRP A 13 -6.156 -0.717 1.920 1.00 4.43 H new ATOM 0 HA TRP A 13 -7.260 -2.782 3.735 1.00 70.13 H new ATOM 0 HB2 TRP A 13 -7.564 -3.127 1.189 1.00 2.10 H new ATOM 0 HB3 TRP A 13 -5.823 -3.304 1.113 1.00 2.10 H new ATOM 0 HD1 TRP A 13 -4.824 -5.362 2.858 1.00 75.14 H new ATOM 0 HE1 TRP A 13 -5.806 -7.720 3.255 1.00 1.31 H new ATOM 0 HE3 TRP A 13 -9.589 -4.469 1.241 1.00 2.51 H new ATOM 0 HZ2 TRP A 13 -8.297 -8.985 2.913 1.00 71.45 H new ATOM 0 HZ3 TRP A 13 -11.223 -6.311 1.304 1.00 63.21 H new ATOM 0 HH2 TRP A 13 -10.582 -8.540 2.131 1.00 1.42 H new ATOM 191 N ARG A 14 -4.131 -2.433 2.705 1.00 63.02 N ATOM 192 CA ARG A 14 -2.741 -2.524 3.138 1.00 45.45 C ATOM 193 C ARG A 14 -1.906 -1.405 2.522 1.00 23.11 C ATOM 194 O ARG A 14 -2.233 -0.887 1.455 1.00 14.03 O ATOM 195 CB ARG A 14 -2.154 -3.883 2.756 1.00 60.41 C ATOM 196 CG ARG A 14 -0.660 -3.994 3.011 1.00 30.14 C ATOM 197 CD ARG A 14 -0.168 -5.423 2.834 1.00 53.51 C ATOM 198 NE ARG A 14 1.032 -5.692 3.621 1.00 55.54 N ATOM 199 CZ ARG A 14 1.554 -6.904 3.773 1.00 43.23 C ATOM 200 NH1 ARG A 14 2.649 -7.067 4.505 1.00 62.33 N ATOM 201 NH2 ARG A 14 0.986 -7.952 3.195 1.00 14.52 N ATOM 0 H ARG A 14 -4.251 -2.224 1.714 1.00 63.02 H new ATOM 0 HA ARG A 14 -2.716 -2.418 4.223 1.00 45.45 H new ATOM 0 HB2 ARG A 14 -2.669 -4.663 3.318 1.00 60.41 H new ATOM 0 HB3 ARG A 14 -2.349 -4.070 1.700 1.00 60.41 H new ATOM 0 HG2 ARG A 14 -0.123 -3.336 2.327 1.00 30.14 H new ATOM 0 HG3 ARG A 14 -0.436 -3.654 4.022 1.00 30.14 H new ATOM 0 HD2 ARG A 14 -0.956 -6.116 3.127 1.00 53.51 H new ATOM 0 HD3 ARG A 14 0.042 -5.606 1.780 1.00 53.51 H new ATOM 0 HE ARG A 14 1.495 -4.907 4.079 1.00 55.54 H new ATOM 0 HH11 ARG A 14 3.089 -6.262 4.950 1.00 62.33 H new ATOM 0 HH12 ARG A 14 3.050 -7.997 4.622 1.00 62.33 H new ATOM 0 HH21 ARG A 14 0.145 -7.830 2.631 1.00 14.52 H new ATOM 0 HH22 ARG A 14 1.390 -8.881 3.314 1.00 14.52 H new TER 212 ARG A 14