USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.097 (180deg=-0.097) USER MOD Single : A 4 THR OG1 : rot 150:sc= 2.09 USER MOD Single : A 5 LYS NZ :NH3+ -147:sc= -1.23 (180deg=-2.98!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.768 0.187 3.078 1.00 0.00 N ATOM 2 CA GLY A 1 -7.917 -0.349 4.087 1.00 0.00 C ATOM 3 C GLY A 1 -6.659 -0.927 3.511 1.00 0.00 C ATOM 4 O GLY A 1 -5.714 -1.223 4.257 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.626 0.576 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.662 0.435 4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.452 -1.122 4.639 1.00 0.00 H new ATOM 8 N ARG A 2 -6.631 -1.096 2.188 1.00 0.00 N ATOM 9 CA ARG A 2 -5.455 -1.629 1.525 1.00 0.00 C ATOM 10 C ARG A 2 -4.266 -0.727 1.672 1.00 0.00 C ATOM 11 O ARG A 2 -4.339 0.464 1.410 1.00 0.00 O ATOM 12 CB ARG A 2 -5.701 -1.954 0.044 1.00 0.00 C ATOM 13 CG ARG A 2 -6.447 -3.260 -0.221 1.00 0.00 C ATOM 14 CD ARG A 2 -5.586 -4.502 0.083 1.00 0.00 C ATOM 15 NE ARG A 2 -5.193 -4.618 1.504 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.950 -4.885 1.957 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.934 -5.023 1.104 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.736 -4.987 3.263 1.00 0.00 N ATOM 0 H ARG A 2 -7.406 -0.871 1.564 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.235 -2.568 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.265 -1.135 -0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.739 -1.994 -0.467 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.350 -3.289 0.389 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.765 -3.288 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.138 -5.396 -0.206 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.687 -4.470 -0.532 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.925 -4.485 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.093 -4.927 0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.998 -5.225 1.455 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.509 -4.864 3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.799 -5.189 3.612 1.00 0.00 H new ATOM 32 N ALA A 3 -3.211 -1.302 2.141 1.00 0.00 N ATOM 33 CA ALA A 3 -1.943 -0.671 2.308 1.00 0.00 C ATOM 34 C ALA A 3 -0.877 -1.675 2.057 1.00 0.00 C ATOM 35 O ALA A 3 -0.983 -2.821 2.512 1.00 0.00 O ATOM 36 CB ALA A 3 -1.801 -0.052 3.717 1.00 0.00 C ATOM 0 H ALA A 3 -3.209 -2.279 2.435 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.852 0.148 1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.823 0.420 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.581 0.695 3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.899 -0.834 4.470 1.00 0.00 H new ATOM 41 N THR A 4 0.096 -1.294 1.292 1.00 0.00 N ATOM 42 CA THR A 4 1.211 -2.137 1.038 1.00 0.00 C ATOM 43 C THR A 4 2.260 -1.891 2.092 1.00 0.00 C ATOM 44 O THR A 4 2.478 -0.746 2.514 1.00 0.00 O ATOM 45 CB THR A 4 1.801 -1.879 -0.361 1.00 0.00 C ATOM 46 OG1 THR A 4 2.036 -0.478 -0.532 1.00 0.00 O ATOM 47 CG2 THR A 4 0.864 -2.364 -1.447 1.00 0.00 C ATOM 0 H THR A 4 0.136 -0.387 0.827 1.00 0.00 H new ATOM 0 HA THR A 4 0.880 -3.175 1.072 1.00 0.00 H new ATOM 0 HB THR A 4 2.739 -2.429 -0.441 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.800 -0.345 -1.131 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.307 -2.169 -2.424 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.697 -3.435 -1.332 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.087 -1.838 -1.368 1.00 0.00 H new ATOM 55 N LYS A 5 2.872 -2.940 2.551 1.00 0.00 N ATOM 56 CA LYS A 5 3.922 -2.824 3.538 1.00 0.00 C ATOM 57 C LYS A 5 5.277 -2.964 2.859 1.00 0.00 C ATOM 58 O LYS A 5 6.324 -3.078 3.499 1.00 0.00 O ATOM 59 CB LYS A 5 3.720 -3.865 4.631 1.00 0.00 C ATOM 60 CG LYS A 5 2.385 -3.703 5.363 1.00 0.00 C ATOM 61 CD LYS A 5 2.126 -4.791 6.409 1.00 0.00 C ATOM 62 CE LYS A 5 2.923 -4.614 7.707 1.00 0.00 C ATOM 63 NZ LYS A 5 4.398 -4.686 7.538 1.00 0.00 N ATOM 0 H LYS A 5 2.666 -3.896 2.260 1.00 0.00 H new ATOM 0 HA LYS A 5 3.886 -1.842 4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.770 -4.861 4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.535 -3.793 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.363 -2.729 5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.576 -3.712 4.633 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.062 -4.805 6.647 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.368 -5.761 5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.667 -3.650 8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.613 -5.381 8.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.825 -5.108 8.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.624 -5.272 6.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.779 -3.728 7.399 1.00 0.00 H new ATOM 77 N SER A 6 5.232 -2.932 1.558 1.00 0.00 N ATOM 78 CA SER A 6 6.387 -3.003 0.727 1.00 0.00 C ATOM 79 C SER A 6 6.490 -1.709 -0.077 1.00 0.00 C ATOM 80 O SER A 6 5.610 -0.843 0.035 1.00 0.00 O ATOM 81 CB SER A 6 6.251 -4.217 -0.178 1.00 0.00 C ATOM 82 OG SER A 6 4.966 -4.235 -0.794 1.00 0.00 O ATOM 0 H SER A 6 4.360 -2.853 1.035 1.00 0.00 H new ATOM 0 HA SER A 6 7.298 -3.111 1.316 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.028 -4.198 -0.942 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.397 -5.129 0.401 1.00 0.00 H new ATOM 0 HG SER A 6 4.893 -5.021 -1.375 1.00 0.00 H new ATOM 88 N ILE A 7 7.541 -1.555 -0.843 1.00 0.00 N ATOM 89 CA ILE A 7 7.704 -0.369 -1.655 1.00 0.00 C ATOM 90 C ILE A 7 6.975 -0.524 -2.999 1.00 0.00 C ATOM 91 O ILE A 7 7.044 -1.589 -3.631 1.00 0.00 O ATOM 92 CB ILE A 7 9.202 -0.014 -1.890 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.958 -1.183 -2.564 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.856 0.369 -0.571 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.419 -0.898 -2.856 1.00 0.00 C ATOM 0 H ILE A 7 8.298 -2.234 -0.923 1.00 0.00 H new ATOM 0 HA ILE A 7 7.257 0.457 -1.102 1.00 0.00 H new ATOM 0 HB ILE A 7 9.252 0.838 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.893 -2.061 -1.921 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.456 -1.434 -3.498 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.904 0.616 -0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.344 1.233 -0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.790 -0.468 0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.872 -1.770 -3.328 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.496 -0.042 -3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.940 -0.678 -1.924 1.00 0.00 H new ATOM 107 N PRO A 8 6.228 0.497 -3.439 1.00 0.00 N ATOM 108 CA PRO A 8 6.035 1.741 -2.708 1.00 0.00 C ATOM 109 C PRO A 8 4.807 1.651 -1.779 1.00 0.00 C ATOM 110 O PRO A 8 3.943 0.779 -1.976 1.00 0.00 O ATOM 111 CB PRO A 8 5.765 2.768 -3.834 1.00 0.00 C ATOM 112 CG PRO A 8 5.575 1.970 -5.097 1.00 0.00 C ATOM 113 CD PRO A 8 5.498 0.524 -4.698 1.00 0.00 C ATOM 0 HA PRO A 8 6.884 1.994 -2.073 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.879 3.363 -3.613 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.599 3.463 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.665 2.276 -5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.403 2.136 -5.786 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.467 0.193 -4.575 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.955 -0.126 -5.444 1.00 0.00 H new ATOM 121 N PRO A 9 4.729 2.500 -0.732 1.00 0.00 N ATOM 122 CA PRO A 9 3.563 2.548 0.151 1.00 0.00 C ATOM 123 C PRO A 9 2.341 3.061 -0.605 1.00 0.00 C ATOM 124 O PRO A 9 2.210 4.254 -0.877 1.00 0.00 O ATOM 125 CB PRO A 9 3.964 3.539 1.259 1.00 0.00 C ATOM 126 CG PRO A 9 5.442 3.676 1.141 1.00 0.00 C ATOM 127 CD PRO A 9 5.764 3.457 -0.307 1.00 0.00 C ATOM 0 HA PRO A 9 3.297 1.567 0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.467 4.500 1.127 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.680 3.166 2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.770 4.663 1.468 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.953 2.946 1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.715 4.385 -0.877 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.767 3.053 -0.441 1.00 0.00 H new ATOM 135 N ARG A 10 1.505 2.156 -0.993 1.00 0.00 N ATOM 136 CA ARG A 10 0.328 2.441 -1.756 1.00 0.00 C ATOM 137 C ARG A 10 -0.870 2.090 -0.914 1.00 0.00 C ATOM 138 O ARG A 10 -1.036 0.927 -0.522 1.00 0.00 O ATOM 139 CB ARG A 10 0.356 1.600 -3.033 1.00 0.00 C ATOM 140 CG ARG A 10 -0.849 1.762 -3.934 1.00 0.00 C ATOM 141 CD ARG A 10 -0.735 0.866 -5.155 1.00 0.00 C ATOM 142 NE ARG A 10 -0.629 -0.562 -4.805 1.00 0.00 N ATOM 143 CZ ARG A 10 -0.211 -1.529 -5.640 1.00 0.00 C ATOM 144 NH1 ARG A 10 0.043 -1.248 -6.911 1.00 0.00 N ATOM 145 NH2 ARG A 10 -0.093 -2.781 -5.208 1.00 0.00 N ATOM 0 H ARG A 10 1.623 1.165 -0.783 1.00 0.00 H new ATOM 0 HA ARG A 10 0.280 3.494 -2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.251 1.857 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.445 0.550 -2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.757 1.518 -3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.937 2.802 -4.248 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.606 1.016 -5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.140 1.159 -5.736 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.892 -0.837 -3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.079 -0.296 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.360 -1.984 -7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.320 -3.010 -4.240 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.224 -3.512 -5.844 1.00 0.00 H new ATOM 159 N ALA A 11 -1.669 3.077 -0.582 1.00 0.00 N ATOM 160 CA ALA A 11 -2.803 2.840 0.262 1.00 0.00 C ATOM 161 C ALA A 11 -4.084 3.274 -0.397 1.00 0.00 C ATOM 162 O ALA A 11 -4.092 4.185 -1.242 1.00 0.00 O ATOM 163 CB ALA A 11 -2.659 3.500 1.645 1.00 0.00 C ATOM 0 H ALA A 11 -1.551 4.044 -0.884 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.844 1.762 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.545 3.289 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.778 3.101 2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.551 4.578 1.524 1.00 0.00 H new ATOM 168 N PHE A 12 -5.141 2.613 -0.029 1.00 0.00 N ATOM 169 CA PHE A 12 -6.464 2.849 -0.541 1.00 0.00 C ATOM 170 C PHE A 12 -7.419 2.974 0.644 1.00 0.00 C ATOM 171 O PHE A 12 -7.170 2.367 1.706 1.00 0.00 O ATOM 172 CB PHE A 12 -6.897 1.687 -1.447 1.00 0.00 C ATOM 173 CG PHE A 12 -6.029 1.472 -2.661 1.00 0.00 C ATOM 174 CD1 PHE A 12 -6.312 2.115 -3.851 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.939 0.619 -2.609 1.00 0.00 C ATOM 176 CE1 PHE A 12 -5.526 1.911 -4.967 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.152 0.417 -3.719 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.446 1.063 -4.901 1.00 0.00 C ATOM 0 H PHE A 12 -5.107 1.865 0.663 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.478 3.764 -1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.906 0.770 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.921 1.864 -1.777 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.158 2.785 -3.908 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.705 0.107 -1.687 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.759 2.417 -5.892 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.303 -0.248 -3.665 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.829 0.903 -5.773 1.00 0.00 H new ATOM 188 N PRO A 13 -8.528 3.737 0.495 1.00 0.00 N ATOM 189 CA PRO A 13 -9.484 4.019 1.594 1.00 0.00 C ATOM 190 C PRO A 13 -10.257 2.790 2.100 1.00 0.00 C ATOM 191 O PRO A 13 -10.972 2.871 3.096 1.00 0.00 O ATOM 192 CB PRO A 13 -10.453 5.032 0.972 1.00 0.00 C ATOM 193 CG PRO A 13 -10.374 4.770 -0.489 1.00 0.00 C ATOM 194 CD PRO A 13 -8.945 4.403 -0.757 1.00 0.00 C ATOM 0 HA PRO A 13 -8.954 4.375 2.478 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.467 4.893 1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.163 6.056 1.208 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.047 3.963 -0.779 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.666 5.650 -1.061 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.854 3.739 -1.616 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.336 5.282 -0.968 1.00 0.00 H new ATOM 202 N ASP A 14 -10.115 1.661 1.424 1.00 0.00 N ATOM 203 CA ASP A 14 -10.806 0.439 1.839 1.00 0.00 C ATOM 204 C ASP A 14 -10.004 -0.238 2.939 1.00 0.00 C ATOM 205 O ASP A 14 -10.495 -1.125 3.647 1.00 0.00 O ATOM 206 CB ASP A 14 -11.001 -0.533 0.657 1.00 0.00 C ATOM 207 CG ASP A 14 -9.738 -1.282 0.269 1.00 0.00 C ATOM 208 OD1 ASP A 14 -8.708 -0.636 -0.004 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.776 -2.538 0.206 1.00 0.00 O ATOM 0 H ASP A 14 -9.534 1.560 0.592 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.795 0.711 2.208 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.776 -1.255 0.915 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.361 0.026 -0.206 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.251 2.246 3.304 1.00 0.00 N HETATM 216 C WMH A 101 -2.237 1.397 3.798 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.386 3.164 2.371 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.156 3.710 2.150 1.00 0.00 C HETATM 219 N1 WMH A 101 0.712 3.115 2.962 1.00 0.00 N HETATM 220 N2 WMH A 101 0.094 2.236 3.673 1.00 0.00 N