USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 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= -0.151 (180deg=-0.151) USER MOD Single : A 4 THR OG1 : rot -50:sc= 1.42 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.857 0.412 0.605 1.00 3.23 N ATOM 2 CA GLY A 1 1.519 0.115 -0.652 1.00 33.43 C ATOM 3 C GLY A 1 2.954 0.601 -0.681 1.00 51.52 C ATOM 4 O GLY A 1 3.886 -0.199 -0.756 1.00 44.32 O ATOM 0 H2 GLY A 1 -0.121 0.060 0.574 1.00 3.23 H new ATOM 0 HA2 GLY A 1 1.500 -0.961 -0.824 1.00 33.43 H new ATOM 0 HA3 GLY A 1 0.965 0.578 -1.469 1.00 33.43 H new ATOM 8 N ARG A 2 3.132 1.917 -0.624 1.00 10.22 N ATOM 9 CA ARG A 2 4.464 2.510 -0.647 1.00 71.33 C ATOM 10 C ARG A 2 5.363 1.869 0.406 1.00 72.41 C ATOM 11 O ARG A 2 4.890 1.151 1.288 1.00 53.20 O ATOM 12 CB ARG A 2 4.378 4.019 -0.410 1.00 64.42 C ATOM 13 CG ARG A 2 4.057 4.815 -1.664 1.00 64.03 C ATOM 14 CD ARG A 2 5.268 4.928 -2.577 1.00 42.33 C ATOM 15 NE ARG A 2 6.049 6.132 -2.305 1.00 13.25 N ATOM 16 CZ ARG A 2 7.228 6.386 -2.862 1.00 35.23 C ATOM 17 NH1 ARG A 2 7.759 5.524 -3.718 1.00 11.11 N ATOM 18 NH2 ARG A 2 7.877 7.504 -2.563 1.00 62.41 N ATOM 0 H ARG A 2 2.371 2.593 -0.562 1.00 10.22 H new ATOM 0 HA ARG A 2 4.898 2.328 -1.630 1.00 71.33 H new ATOM 0 HB2 ARG A 2 3.614 4.217 0.341 1.00 64.42 H new ATOM 0 HB3 ARG A 2 5.326 4.369 -0.001 1.00 64.42 H new ATOM 0 HG2 ARG A 2 3.239 4.336 -2.201 1.00 64.03 H new ATOM 0 HG3 ARG A 2 3.715 5.812 -1.386 1.00 64.03 H new ATOM 0 HD2 ARG A 2 5.901 4.049 -2.450 1.00 42.33 H new ATOM 0 HD3 ARG A 2 4.939 4.937 -3.616 1.00 42.33 H new ATOM 0 HE ARG A 2 5.668 6.816 -1.651 1.00 13.25 H new ATOM 0 HH11 ARG A 2 7.262 4.664 -3.950 1.00 11.11 H new ATOM 0 HH12 ARG A 2 8.664 5.721 -4.145 1.00 11.11 H new ATOM 0 HH21 ARG A 2 7.471 8.169 -1.905 1.00 62.41 H new ATOM 0 HH22 ARG A 2 8.782 7.698 -2.991 1.00 62.41 H new ATOM 32 N CYS A 3 6.662 2.132 0.307 1.00 35.52 N ATOM 33 CA CYS A 3 7.628 1.580 1.250 1.00 54.34 C ATOM 34 C CYS A 3 8.809 2.529 1.435 1.00 72.52 C ATOM 35 O CYS A 3 9.001 3.460 0.653 1.00 51.24 O ATOM 36 CB CYS A 3 8.125 0.217 0.764 1.00 51.41 C ATOM 37 SG CYS A 3 6.953 -1.147 1.052 1.00 60.44 S ATOM 0 H CYS A 3 7.070 2.724 -0.417 1.00 35.52 H new ATOM 0 HA CYS A 3 7.130 1.455 2.212 1.00 54.34 H new ATOM 0 HB2 CYS A 3 8.338 0.279 -0.303 1.00 51.41 H new ATOM 0 HB3 CYS A 3 9.065 -0.014 1.264 1.00 51.41 H new ATOM 42 N THR A 4 9.599 2.285 2.476 1.00 60.42 N ATOM 43 CA THR A 4 10.761 3.116 2.765 1.00 34.11 C ATOM 44 C THR A 4 11.965 2.685 1.936 1.00 23.15 C ATOM 45 O THR A 4 12.414 1.543 2.026 1.00 22.51 O ATOM 46 CB THR A 4 11.133 3.061 4.259 1.00 71.33 C ATOM 47 OG1 THR A 4 11.692 1.782 4.577 1.00 23.33 O ATOM 48 CG2 THR A 4 9.913 3.318 5.130 1.00 30.34 C ATOM 0 H THR A 4 9.455 1.518 3.133 1.00 60.42 H new ATOM 0 HA THR A 4 10.491 4.139 2.503 1.00 34.11 H new ATOM 0 HB THR A 4 11.871 3.839 4.457 1.00 71.33 H new ATOM 0 HG1 THR A 4 11.103 1.075 4.241 1.00 23.33 H new ATOM 0 HG21 THR A 4 10.200 3.274 6.181 1.00 30.34 H new ATOM 0 HG22 THR A 4 9.507 4.304 4.906 1.00 30.34 H new ATOM 0 HG23 THR A 4 9.156 2.560 4.929 1.00 30.34 H new ATOM 56 N GLN A 5 12.484 3.606 1.131 1.00 1.33 N ATOM 57 CA GLN A 5 13.638 3.320 0.287 1.00 74.13 C ATOM 58 C GLN A 5 14.873 3.031 1.133 1.00 45.54 C ATOM 59 O GLN A 5 15.534 2.008 0.955 1.00 11.43 O ATOM 60 CB GLN A 5 13.912 4.494 -0.654 1.00 53.51 C ATOM 61 CG GLN A 5 12.915 4.604 -1.797 1.00 1.23 C ATOM 62 CD GLN A 5 13.163 5.816 -2.673 1.00 50.10 C ATOM 63 OE1 GLN A 5 12.883 6.949 -2.279 1.00 64.14 O ATOM 64 NE2 GLN A 5 13.691 5.584 -3.869 1.00 52.12 N ATOM 0 H GLN A 5 12.124 4.556 1.045 1.00 1.33 H new ATOM 0 HA GLN A 5 13.412 2.434 -0.306 1.00 74.13 H new ATOM 0 HB2 GLN A 5 13.897 5.420 -0.080 1.00 53.51 H new ATOM 0 HB3 GLN A 5 14.915 4.391 -1.067 1.00 53.51 H new ATOM 0 HG2 GLN A 5 12.967 3.702 -2.407 1.00 1.23 H new ATOM 0 HG3 GLN A 5 11.905 4.655 -1.390 1.00 1.23 H new ATOM 0 HE21 GLN A 5 13.907 4.629 -4.154 1.00 52.12 H new ATOM 0 HE22 GLN A 5 13.880 6.361 -4.502 1.00 52.12 H new ATOM 73 N ALA A 6 15.180 3.941 2.052 1.00 23.42 N ATOM 74 CA ALA A 6 16.336 3.783 2.927 1.00 72.25 C ATOM 75 C ALA A 6 15.961 3.038 4.203 1.00 34.11 C ATOM 76 O ALA A 6 14.781 2.882 4.518 1.00 52.21 O ATOM 77 CB ALA A 6 16.933 5.141 3.262 1.00 1.41 C ATOM 0 H ALA A 6 14.645 4.795 2.210 1.00 23.42 H new ATOM 0 HA ALA A 6 17.083 3.191 2.398 1.00 72.25 H new ATOM 0 HB1 ALA A 6 17.795 5.008 3.916 1.00 1.41 H new ATOM 0 HB2 ALA A 6 17.247 5.637 2.344 1.00 1.41 H new ATOM 0 HB3 ALA A 6 16.185 5.753 3.767 1.00 1.41 H new ATOM 83 N TRP A 7 16.971 2.579 4.933 1.00 13.42 N ATOM 84 CA TRP A 7 16.746 1.850 6.176 1.00 72.41 C ATOM 85 C TRP A 7 16.226 2.779 7.267 1.00 52.23 C ATOM 86 O TRP A 7 16.359 4.001 7.190 1.00 75.24 O ATOM 87 CB TRP A 7 18.039 1.176 6.637 1.00 62.42 C ATOM 88 CG TRP A 7 18.172 -0.241 6.164 1.00 2.52 C ATOM 89 CD1 TRP A 7 17.792 -0.739 4.951 1.00 50.32 C ATOM 90 CD2 TRP A 7 18.722 -1.341 6.897 1.00 11.54 C ATOM 91 NE1 TRP A 7 18.072 -2.082 4.886 1.00 62.34 N ATOM 92 CE2 TRP A 7 18.644 -2.475 6.067 1.00 72.54 C ATOM 93 CE3 TRP A 7 19.274 -1.477 8.174 1.00 42.03 C ATOM 94 CZ2 TRP A 7 19.096 -3.728 6.473 1.00 4.23 C ATOM 95 CZ3 TRP A 7 19.723 -2.721 8.576 1.00 53.40 C ATOM 96 CH2 TRP A 7 19.633 -3.833 7.728 1.00 15.50 C ATOM 0 H TRP A 7 17.953 2.699 4.686 1.00 13.42 H new ATOM 0 HA TRP A 7 15.993 1.085 5.987 1.00 72.41 H new ATOM 0 HB2 TRP A 7 18.890 1.753 6.276 1.00 62.42 H new ATOM 0 HB3 TRP A 7 18.081 1.193 7.726 1.00 62.42 H new ATOM 0 HD1 TRP A 7 17.338 -0.162 4.159 1.00 50.32 H new ATOM 0 HE1 TRP A 7 17.884 -2.689 4.088 1.00 62.34 H new ATOM 0 HE3 TRP A 7 19.348 -0.626 8.834 1.00 42.03 H new ATOM 0 HZ2 TRP A 7 19.025 -4.586 5.821 1.00 4.23 H new ATOM 0 HZ3 TRP A 7 20.151 -2.838 9.561 1.00 53.40 H new ATOM 0 HH2 TRP A 7 19.994 -4.791 8.071 1.00 15.50 H new ATOM 107 N PRO A 8 15.619 2.190 8.308 1.00 5.52 N ATOM 108 CA PRO A 8 15.455 0.737 8.411 1.00 41.44 C ATOM 109 C PRO A 8 14.455 0.194 7.396 1.00 42.24 C ATOM 110 O PRO A 8 13.715 0.942 6.756 1.00 61.21 O ATOM 111 CB PRO A 8 14.932 0.539 9.835 1.00 1.14 C ATOM 112 CG PRO A 8 14.267 1.827 10.178 1.00 50.54 C ATOM 113 CD PRO A 8 15.047 2.898 9.466 1.00 41.01 C ATOM 0 HA PRO A 8 16.385 0.206 8.206 1.00 41.44 H new ATOM 0 HB2 PRO A 8 14.231 -0.294 9.887 1.00 1.14 H new ATOM 0 HB3 PRO A 8 15.744 0.316 10.527 1.00 1.14 H new ATOM 0 HG2 PRO A 8 13.225 1.825 9.858 1.00 50.54 H new ATOM 0 HG3 PRO A 8 14.270 1.993 11.255 1.00 50.54 H new ATOM 0 HD2 PRO A 8 14.406 3.723 9.156 1.00 41.01 H new ATOM 0 HD3 PRO A 8 15.824 3.320 10.103 1.00 41.01 H new ATOM 121 N PRO A 9 14.430 -1.138 7.243 1.00 21.21 N ATOM 122 CA PRO A 9 13.524 -1.811 6.308 1.00 61.04 C ATOM 123 C PRO A 9 12.068 -1.737 6.756 1.00 44.34 C ATOM 124 O PRO A 9 11.544 -2.678 7.352 1.00 3.34 O ATOM 125 CB PRO A 9 14.014 -3.261 6.320 1.00 21.11 C ATOM 126 CG PRO A 9 14.676 -3.426 7.645 1.00 53.03 C ATOM 127 CD PRO A 9 15.284 -2.091 7.973 1.00 41.53 C ATOM 0 HA PRO A 9 13.541 -1.349 5.321 1.00 61.04 H new ATOM 0 HB2 PRO A 9 13.186 -3.960 6.201 1.00 21.11 H new ATOM 0 HB3 PRO A 9 14.710 -3.450 5.503 1.00 21.11 H new ATOM 0 HG2 PRO A 9 13.956 -3.724 8.407 1.00 53.03 H new ATOM 0 HG3 PRO A 9 15.439 -4.203 7.606 1.00 53.03 H new ATOM 0 HD2 PRO A 9 15.275 -1.898 9.046 1.00 41.53 H new ATOM 0 HD3 PRO A 9 16.322 -2.031 7.647 1.00 41.53 H new ATOM 135 N ILE A 10 11.421 -0.614 6.464 1.00 40.31 N ATOM 136 CA ILE A 10 10.025 -0.418 6.836 1.00 63.52 C ATOM 137 C ILE A 10 9.146 -0.247 5.602 1.00 43.15 C ATOM 138 O ILE A 10 9.599 0.245 4.567 1.00 14.12 O ATOM 139 CB ILE A 10 9.853 0.809 7.750 1.00 75.02 C ATOM 140 CG1 ILE A 10 10.872 0.771 8.890 1.00 65.23 C ATOM 141 CG2 ILE A 10 8.436 0.864 8.301 1.00 34.42 C ATOM 142 CD1 ILE A 10 10.728 -0.436 9.790 1.00 71.32 C ATOM 0 H ILE A 10 11.841 0.174 5.971 1.00 40.31 H new ATOM 0 HA ILE A 10 9.715 -1.311 7.379 1.00 63.52 H new ATOM 0 HB ILE A 10 10.029 1.709 7.161 1.00 75.02 H new ATOM 0 HG12 ILE A 10 11.877 0.782 8.468 1.00 65.23 H new ATOM 0 HG13 ILE A 10 10.768 1.675 9.489 1.00 65.23 H new ATOM 0 HG21 ILE A 10 8.330 1.737 8.945 1.00 34.42 H new ATOM 0 HG22 ILE A 10 7.727 0.934 7.476 1.00 34.42 H new ATOM 0 HG23 ILE A 10 8.234 -0.039 8.877 1.00 34.42 H new ATOM 0 HD11 ILE A 10 11.483 -0.396 10.575 1.00 71.32 H new ATOM 0 HD12 ILE A 10 9.735 -0.438 10.241 1.00 71.32 H new ATOM 0 HD13 ILE A 10 10.862 -1.345 9.204 1.00 71.32 H new ATOM 154 N CYS A 11 7.887 -0.654 5.718 1.00 72.24 N ATOM 155 CA CYS A 11 6.942 -0.545 4.612 1.00 3.25 C ATOM 156 C CYS A 11 5.599 -0.006 5.096 1.00 1.12 C ATOM 157 O CYS A 11 5.131 -0.357 6.179 1.00 34.32 O ATOM 158 CB CYS A 11 6.747 -1.907 3.944 1.00 31.34 C ATOM 159 SG CYS A 11 7.901 -2.236 2.574 1.00 40.43 S ATOM 0 H CYS A 11 7.497 -1.063 6.567 1.00 72.24 H new ATOM 0 HA CYS A 11 7.353 0.154 3.883 1.00 3.25 H new ATOM 0 HB2 CYS A 11 6.861 -2.688 4.696 1.00 31.34 H new ATOM 0 HB3 CYS A 11 5.726 -1.972 3.568 1.00 31.34 H new ATOM 164 N PHE A 12 4.984 0.849 4.286 1.00 44.23 N ATOM 165 CA PHE A 12 3.695 1.438 4.631 1.00 65.45 C ATOM 166 C PHE A 12 2.567 0.430 4.433 1.00 61.35 C ATOM 167 O PHE A 12 2.706 -0.564 3.719 1.00 42.11 O ATOM 168 CB PHE A 12 3.436 2.684 3.781 1.00 23.33 C ATOM 169 CG PHE A 12 4.009 3.941 4.371 1.00 63.31 C ATOM 170 CD1 PHE A 12 4.859 4.745 3.629 1.00 51.13 C ATOM 171 CD2 PHE A 12 3.699 4.318 5.668 1.00 71.54 C ATOM 172 CE1 PHE A 12 5.388 5.903 4.168 1.00 73.30 C ATOM 173 CE2 PHE A 12 4.224 5.474 6.212 1.00 2.11 C ATOM 174 CZ PHE A 12 5.071 6.267 5.462 1.00 54.01 C ATOM 0 H PHE A 12 5.357 1.150 3.386 1.00 44.23 H new ATOM 0 HA PHE A 12 3.723 1.724 5.683 1.00 65.45 H new ATOM 0 HB2 PHE A 12 3.860 2.532 2.788 1.00 23.33 H new ATOM 0 HB3 PHE A 12 2.361 2.810 3.652 1.00 23.33 H new ATOM 0 HD1 PHE A 12 5.111 4.464 2.617 1.00 51.13 H new ATOM 0 HD2 PHE A 12 3.039 3.701 6.260 1.00 71.54 H new ATOM 0 HE1 PHE A 12 6.048 6.522 3.578 1.00 73.30 H new ATOM 0 HE2 PHE A 12 3.972 5.758 7.223 1.00 2.11 H new ATOM 0 HZ PHE A 12 5.484 7.170 5.887 1.00 54.01 H new ATOM 184 N PRO A 13 1.422 0.690 5.080 1.00 54.11 N ATOM 185 CA PRO A 13 0.246 -0.182 4.991 1.00 4.22 C ATOM 186 C PRO A 13 -0.407 -0.136 3.614 1.00 0.22 C ATOM 187 O PRO A 13 -0.796 -1.167 3.067 1.00 73.53 O ATOM 188 CB PRO A 13 -0.699 0.389 6.051 1.00 32.32 C ATOM 189 CG PRO A 13 -0.299 1.817 6.186 1.00 10.33 C ATOM 190 CD PRO A 13 1.185 1.856 5.948 1.00 61.03 C ATOM 0 HA PRO A 13 0.502 -1.230 5.148 1.00 4.22 H new ATOM 0 HB2 PRO A 13 -1.741 0.297 5.743 1.00 32.32 H new ATOM 0 HB3 PRO A 13 -0.598 -0.141 6.998 1.00 32.32 H new ATOM 0 HG2 PRO A 13 -0.826 2.440 5.464 1.00 10.33 H new ATOM 0 HG3 PRO A 13 -0.545 2.199 7.177 1.00 10.33 H new ATOM 0 HD2 PRO A 13 1.490 2.785 5.466 1.00 61.03 H new ATOM 0 HD3 PRO A 13 1.744 1.783 6.881 1.00 61.03 H new ATOM 198 N ASP A 14 -0.524 1.066 3.060 1.00 63.32 N ATOM 199 CA ASP A 14 -1.129 1.246 1.745 1.00 22.33 C ATOM 200 C ASP A 14 -0.479 0.325 0.717 1.00 3.21 C ATOM 201 O ASP A 14 -1.096 -0.633 0.249 1.00 4.04 O ATOM 202 CB ASP A 14 -1.001 2.702 1.297 1.00 54.43 C ATOM 203 CG ASP A 14 0.338 3.308 1.669 1.00 34.13 C ATOM 204 OD1 ASP A 14 1.250 3.301 0.816 1.00 22.15 O ATOM 205 OD2 ASP A 14 0.473 3.790 2.813 1.00 33.43 O ATOM 0 H ASP A 14 -0.208 1.930 3.501 1.00 63.32 H new ATOM 0 HA ASP A 14 -2.186 0.989 1.820 1.00 22.33 H new ATOM 0 HB2 ASP A 14 -1.135 2.760 0.217 1.00 54.43 H new ATOM 0 HB3 ASP A 14 -1.800 3.289 1.749 1.00 54.43 H new TER 210 ASP A 14