USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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+ 156:sc= -0.537 (180deg=-0.761) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.585 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 41:sc= 0.0429 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.870 14.797 4.762 1.00 0.00 N ATOM 2 CA GLY A 1 5.201 13.345 4.811 1.00 0.00 C ATOM 3 C GLY A 1 3.907 12.530 4.863 1.00 0.00 C ATOM 4 O GLY A 1 3.881 11.420 5.357 1.00 0.00 O ATOM 0 H2 GLY A 1 5.673 15.349 5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.786 13.064 3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.815 13.130 5.686 1.00 0.00 H new ATOM 8 N ARG A 2 2.833 13.071 4.357 1.00 0.00 N ATOM 9 CA ARG A 2 1.541 12.324 4.378 1.00 0.00 C ATOM 10 C ARG A 2 1.067 12.048 2.949 1.00 0.00 C ATOM 11 O ARG A 2 1.087 12.915 2.098 1.00 0.00 O ATOM 12 CB ARG A 2 0.561 13.251 5.098 1.00 0.00 C ATOM 13 CG ARG A 2 -0.726 12.485 5.412 1.00 0.00 C ATOM 14 CD ARG A 2 -1.728 13.427 6.085 1.00 0.00 C ATOM 15 NE ARG A 2 -2.912 12.573 6.384 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.052 13.125 6.697 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.073 14.271 7.323 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.172 12.532 6.385 1.00 0.00 N ATOM 0 H ARG A 2 2.793 13.997 3.930 1.00 0.00 H new ATOM 0 HA ARG A 2 1.630 11.358 4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.008 13.626 6.019 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.339 14.118 4.475 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.152 12.078 4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.509 11.640 6.066 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.313 13.861 6.995 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.994 14.256 5.429 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.831 11.557 6.344 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.198 14.735 7.567 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.964 14.702 7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.156 11.637 5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.063 12.964 6.630 1.00 0.00 H new ATOM 32 N CYS A 3 0.641 10.844 2.677 1.00 0.00 N ATOM 33 CA CYS A 3 0.166 10.513 1.304 1.00 0.00 C ATOM 34 C CYS A 3 -1.229 9.885 1.363 1.00 0.00 C ATOM 35 O CYS A 3 -1.638 9.353 2.375 1.00 0.00 O ATOM 36 CB CYS A 3 1.184 9.508 0.764 1.00 0.00 C ATOM 37 SG CYS A 3 2.747 10.356 0.425 1.00 0.00 S ATOM 0 H CYS A 3 0.602 10.076 3.347 1.00 0.00 H new ATOM 0 HA CYS A 3 0.089 11.396 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.341 8.709 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.805 9.044 -0.146 1.00 0.00 H new ATOM 42 N THR A 4 -1.962 9.942 0.284 1.00 0.00 N ATOM 43 CA THR A 4 -3.330 9.349 0.281 1.00 0.00 C ATOM 44 C THR A 4 -3.357 8.089 -0.591 1.00 0.00 C ATOM 45 O THR A 4 -2.486 7.869 -1.408 1.00 0.00 O ATOM 46 CB THR A 4 -4.230 10.432 -0.315 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.015 10.507 -1.717 1.00 0.00 O ATOM 48 CG2 THR A 4 -3.901 11.781 0.327 1.00 0.00 C ATOM 0 H THR A 4 -1.673 10.373 -0.594 1.00 0.00 H new ATOM 0 HA THR A 4 -3.655 9.053 1.279 1.00 0.00 H new ATOM 0 HB THR A 4 -5.274 10.185 -0.121 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.593 11.200 -2.100 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.543 12.553 -0.098 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.068 11.722 1.403 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.858 12.031 0.135 1.00 0.00 H new ATOM 56 N LYS A 5 -4.352 7.261 -0.422 1.00 0.00 N ATOM 57 CA LYS A 5 -4.433 6.018 -1.240 1.00 0.00 C ATOM 58 C LYS A 5 -5.055 6.323 -2.606 1.00 0.00 C ATOM 59 O LYS A 5 -4.483 7.120 -3.330 1.00 0.00 O ATOM 60 CB LYS A 5 -5.333 5.075 -0.440 1.00 0.00 C ATOM 61 CG LYS A 5 -4.670 4.754 0.901 1.00 0.00 C ATOM 62 CD LYS A 5 -5.531 3.749 1.668 1.00 0.00 C ATOM 63 CE LYS A 5 -4.925 3.510 3.052 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.371 2.140 3.432 1.00 0.00 N ATOM 65 OXT LYS A 5 -6.093 5.755 -2.903 1.00 0.00 O ATOM 0 H LYS A 5 -5.111 7.392 0.246 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.451 5.583 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.307 5.537 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.506 4.157 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.673 4.345 0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.548 5.666 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.549 4.126 1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.590 2.810 1.118 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.837 3.579 3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.273 4.253 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.996 1.901 4.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.410 2.107 3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.019 1.454 2.734 1.00 0.00 H new ATOM 79 N SER A 6 -11.385 6.227 -9.176 1.00 0.00 N ATOM 80 CA SER A 6 -10.781 7.078 -8.111 1.00 0.00 C ATOM 81 C SER A 6 -9.723 8.008 -8.713 1.00 0.00 C ATOM 82 O SER A 6 -9.580 8.105 -9.915 1.00 0.00 O ATOM 83 CB SER A 6 -10.136 6.094 -7.135 1.00 0.00 C ATOM 84 OG SER A 6 -11.149 5.372 -6.451 1.00 0.00 O ATOM 0 HA SER A 6 -11.520 7.712 -7.621 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.485 5.406 -7.673 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.512 6.631 -6.421 1.00 0.00 H new ATOM 0 HG SER A 6 -11.860 5.130 -7.081 1.00 0.00 H new ATOM 92 N ILE A 7 -8.981 8.692 -7.885 1.00 0.00 N ATOM 93 CA ILE A 7 -7.933 9.614 -8.410 1.00 0.00 C ATOM 94 C ILE A 7 -6.541 9.135 -7.980 1.00 0.00 C ATOM 95 O ILE A 7 -6.418 8.326 -7.083 1.00 0.00 O ATOM 96 CB ILE A 7 -8.251 10.972 -7.784 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.537 10.790 -6.293 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.479 11.575 -8.469 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.491 12.152 -5.595 1.00 0.00 C ATOM 0 H ILE A 7 -9.055 8.652 -6.868 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.930 9.658 -9.499 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.399 11.640 -7.912 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.515 10.330 -6.153 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.802 10.117 -5.850 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.706 12.543 -8.023 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.276 11.704 -9.532 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.331 10.908 -8.341 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.695 12.023 -4.532 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.503 12.594 -5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.242 12.810 -6.031 1.00 0.00 H new ATOM 111 N PRO A 8 -5.531 9.652 -8.637 1.00 0.00 N ATOM 112 CA PRO A 8 -4.135 9.270 -8.315 1.00 0.00 C ATOM 113 C PRO A 8 -3.794 9.649 -6.868 1.00 0.00 C ATOM 114 O PRO A 8 -4.379 10.558 -6.314 1.00 0.00 O ATOM 115 CB PRO A 8 -3.321 10.102 -9.310 1.00 0.00 C ATOM 116 CG PRO A 8 -4.290 10.936 -10.170 1.00 0.00 C ATOM 117 CD PRO A 8 -5.728 10.638 -9.727 1.00 0.00 C ATOM 0 HA PRO A 8 -3.943 8.200 -8.393 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.630 10.756 -8.778 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.720 9.450 -9.944 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.074 11.999 -10.059 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.162 10.693 -11.225 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.238 11.535 -9.375 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.327 10.229 -10.541 1.00 0.00 H new ATOM 125 N PRO A 9 -2.852 8.936 -6.299 1.00 0.00 N ATOM 126 CA PRO A 9 -2.431 9.203 -4.904 1.00 0.00 C ATOM 127 C PRO A 9 -1.868 10.622 -4.775 1.00 0.00 C ATOM 128 O PRO A 9 -1.346 11.182 -5.717 1.00 0.00 O ATOM 129 CB PRO A 9 -1.338 8.155 -4.675 1.00 0.00 C ATOM 130 CG PRO A 9 -1.174 7.319 -5.960 1.00 0.00 C ATOM 131 CD PRO A 9 -2.164 7.834 -7.014 1.00 0.00 C ATOM 0 HA PRO A 9 -3.245 9.140 -4.181 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.397 8.641 -4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.603 7.511 -3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.152 7.395 -6.332 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.359 6.265 -5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.654 8.188 -7.910 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.861 7.058 -7.329 1.00 0.00 H new ATOM 139 N ILE A 10 -1.973 11.208 -3.612 1.00 0.00 N ATOM 140 CA ILE A 10 -1.444 12.589 -3.424 1.00 0.00 C ATOM 141 C ILE A 10 -0.569 12.654 -2.169 1.00 0.00 C ATOM 142 O ILE A 10 -0.952 12.200 -1.110 1.00 0.00 O ATOM 143 CB ILE A 10 -2.683 13.468 -3.258 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.554 13.365 -4.514 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.255 14.922 -3.054 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.874 14.103 -4.281 1.00 0.00 C ATOM 0 H ILE A 10 -2.401 10.790 -2.786 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.824 12.911 -4.261 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.252 13.132 -2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.031 13.794 -5.369 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.747 12.319 -4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.139 15.548 -2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.635 14.997 -2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.685 15.259 -3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.494 14.030 -5.174 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.398 13.654 -3.438 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.671 15.152 -4.065 1.00 0.00 H new ATOM 158 N CYS A 11 0.604 13.215 -2.281 1.00 0.00 N ATOM 159 CA CYS A 11 1.502 13.308 -1.094 1.00 0.00 C ATOM 160 C CYS A 11 1.730 14.773 -0.717 1.00 0.00 C ATOM 161 O CYS A 11 1.682 15.654 -1.552 1.00 0.00 O ATOM 162 CB CYS A 11 2.813 12.657 -1.537 1.00 0.00 C ATOM 163 SG CYS A 11 2.626 10.857 -1.528 1.00 0.00 S ATOM 0 H CYS A 11 0.979 13.613 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 11 1.080 12.817 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.083 13.000 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.622 12.953 -0.869 1.00 0.00 H new ATOM 168 N PHE A 12 1.981 15.042 0.536 1.00 0.00 N ATOM 169 CA PHE A 12 2.212 16.451 0.965 1.00 0.00 C ATOM 170 C PHE A 12 3.597 16.588 1.609 1.00 0.00 C ATOM 171 O PHE A 12 4.188 15.607 2.015 1.00 0.00 O ATOM 172 CB PHE A 12 1.114 16.738 1.989 1.00 0.00 C ATOM 173 CG PHE A 12 -0.221 16.820 1.287 1.00 0.00 C ATOM 174 CD1 PHE A 12 -0.964 15.656 1.058 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.714 18.060 0.865 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.201 15.732 0.407 1.00 0.00 C ATOM 177 CE2 PHE A 12 -1.952 18.135 0.213 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.695 16.972 -0.016 1.00 0.00 C ATOM 0 H PHE A 12 2.036 14.347 1.281 1.00 0.00 H new ATOM 0 HA PHE A 12 2.181 17.148 0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.092 15.952 2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.322 17.674 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.583 14.699 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.141 18.958 1.042 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.774 14.834 0.231 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.333 19.092 -0.113 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.649 17.031 -0.519 1.00 0.00 H new ATOM 188 N PRO A 13 4.075 17.806 1.682 1.00 0.00 N ATOM 189 CA PRO A 13 5.404 18.071 2.284 1.00 0.00 C ATOM 190 C PRO A 13 5.425 17.638 3.753 1.00 0.00 C ATOM 191 O PRO A 13 6.466 17.565 4.374 1.00 0.00 O ATOM 192 CB PRO A 13 5.536 19.591 2.155 1.00 0.00 C ATOM 193 CG PRO A 13 4.266 20.144 1.479 1.00 0.00 C ATOM 194 CD PRO A 13 3.319 18.976 1.174 1.00 0.00 C ATOM 0 HA PRO A 13 6.218 17.528 1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.668 20.043 3.138 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.418 19.845 1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.776 20.867 2.131 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.526 20.669 0.560 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.360 19.089 1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.110 18.892 0.108 1.00 0.00 H new ATOM 202 N ASP A 14 4.281 17.353 4.313 1.00 0.00 N ATOM 203 CA ASP A 14 4.237 16.926 5.742 1.00 0.00 C ATOM 204 C ASP A 14 4.566 15.435 5.859 1.00 0.00 C ATOM 205 O ASP A 14 4.546 14.867 6.933 1.00 0.00 O ATOM 206 CB ASP A 14 2.800 17.194 6.191 1.00 0.00 C ATOM 207 CG ASP A 14 1.834 16.396 5.314 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.306 15.604 4.515 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.638 16.589 5.456 1.00 0.00 O ATOM 0 H ASP A 14 3.376 17.397 3.844 1.00 0.00 H new ATOM 0 HA ASP A 14 4.963 17.460 6.355 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.676 16.912 7.237 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.578 18.259 6.119 1.00 0.00 H new