USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 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+ 163:sc= -0.48 (180deg=-0.731) USER MOD Single : A 4 THR OG1 : rot -139:sc= 0.197 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -0.0333 (180deg=-0.32) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.541 -1.938 1.062 1.00 0.00 N ATOM 2 CA GLY A 1 -7.817 -3.088 1.513 1.00 0.00 C ATOM 3 C GLY A 1 -6.609 -3.327 0.658 1.00 0.00 C ATOM 4 O GLY A 1 -6.384 -4.433 0.178 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.500 -1.952 1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.512 -2.947 2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.465 -3.964 1.487 1.00 0.00 H new ATOM 8 N ARG A 2 -5.836 -2.289 0.458 1.00 0.00 N ATOM 9 CA ARG A 2 -4.661 -2.362 -0.375 1.00 0.00 C ATOM 10 C ARG A 2 -3.517 -1.646 0.298 1.00 0.00 C ATOM 11 O ARG A 2 -3.542 -0.433 0.430 1.00 0.00 O ATOM 12 CB ARG A 2 -4.912 -1.739 -1.757 1.00 0.00 C ATOM 13 CG ARG A 2 -5.958 -2.445 -2.595 1.00 0.00 C ATOM 14 CD ARG A 2 -6.159 -1.742 -3.921 1.00 0.00 C ATOM 15 NE ARG A 2 -7.106 -2.459 -4.781 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.656 -1.978 -5.900 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.447 -0.719 -6.264 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.430 -2.759 -6.639 1.00 0.00 N ATOM 0 H ARG A 2 -6.003 -1.370 0.868 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.413 -3.414 -0.516 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.216 -0.701 -1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.973 -1.726 -2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.653 -3.477 -2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.902 -2.479 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.523 -0.730 -3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.201 -1.651 -4.433 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.367 -3.405 -4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.863 -0.112 -5.688 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.870 -0.359 -7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.604 -3.723 -6.353 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.852 -2.397 -7.494 1.00 0.00 H new ATOM 32 N ALA A 3 -2.560 -2.396 0.750 1.00 0.00 N ATOM 33 CA ALA A 3 -1.360 -1.873 1.363 1.00 0.00 C ATOM 34 C ALA A 3 -0.164 -2.552 0.790 1.00 0.00 C ATOM 35 O ALA A 3 -0.146 -3.767 0.658 1.00 0.00 O ATOM 36 CB ALA A 3 -1.409 -2.026 2.894 1.00 0.00 C ATOM 0 H ALA A 3 -2.584 -3.415 0.706 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.291 -0.807 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.494 -1.624 3.329 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.267 -1.481 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.501 -3.081 3.151 1.00 0.00 H new ATOM 41 N THR A 4 0.817 -1.789 0.436 1.00 0.00 N ATOM 42 CA THR A 4 2.003 -2.324 -0.138 1.00 0.00 C ATOM 43 C THR A 4 3.120 -2.380 0.889 1.00 0.00 C ATOM 44 O THR A 4 3.220 -1.514 1.764 1.00 0.00 O ATOM 45 CB THR A 4 2.417 -1.506 -1.383 1.00 0.00 C ATOM 46 OG1 THR A 4 2.408 -0.098 -1.082 1.00 0.00 O ATOM 47 CG2 THR A 4 1.472 -1.780 -2.538 1.00 0.00 C ATOM 0 H THR A 4 0.817 -0.774 0.538 1.00 0.00 H new ATOM 0 HA THR A 4 1.804 -3.346 -0.461 1.00 0.00 H new ATOM 0 HB THR A 4 3.425 -1.808 -1.667 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.028 0.396 -1.838 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.779 -1.196 -3.406 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.499 -2.841 -2.787 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.458 -1.500 -2.253 1.00 0.00 H new ATOM 55 N LYS A 5 3.927 -3.415 0.816 1.00 0.00 N ATOM 56 CA LYS A 5 5.043 -3.591 1.728 1.00 0.00 C ATOM 57 C LYS A 5 6.318 -3.094 1.090 1.00 0.00 C ATOM 58 O LYS A 5 7.395 -3.152 1.684 1.00 0.00 O ATOM 59 CB LYS A 5 5.188 -5.054 2.141 1.00 0.00 C ATOM 60 CG LYS A 5 4.040 -5.589 2.976 1.00 0.00 C ATOM 61 CD LYS A 5 3.918 -4.842 4.299 1.00 0.00 C ATOM 62 CE LYS A 5 2.844 -5.448 5.182 1.00 0.00 C ATOM 63 NZ LYS A 5 3.170 -6.834 5.575 1.00 0.00 N ATOM 0 H LYS A 5 3.831 -4.159 0.125 1.00 0.00 H new ATOM 0 HA LYS A 5 4.846 -3.006 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.282 -5.664 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.114 -5.169 2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.108 -5.497 2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.193 -6.651 3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.875 -4.865 4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.684 -3.795 4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.722 -4.837 6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.890 -5.435 4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.560 -7.123 6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.014 -7.470 4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.166 -6.886 5.869 1.00 0.00 H new ATOM 77 N SER A 6 6.190 -2.614 -0.113 1.00 0.00 N ATOM 78 CA SER A 6 7.286 -2.037 -0.822 1.00 0.00 C ATOM 79 C SER A 6 7.396 -0.560 -0.424 1.00 0.00 C ATOM 80 O SER A 6 6.569 -0.060 0.354 1.00 0.00 O ATOM 81 CB SER A 6 7.026 -2.183 -2.318 1.00 0.00 C ATOM 82 OG SER A 6 6.724 -3.543 -2.633 1.00 0.00 O ATOM 0 H SER A 6 5.311 -2.614 -0.631 1.00 0.00 H new ATOM 0 HA SER A 6 8.223 -2.538 -0.579 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.198 -1.540 -2.616 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.901 -1.857 -2.881 1.00 0.00 H new ATOM 0 HG SER A 6 6.557 -3.627 -3.595 1.00 0.00 H new ATOM 88 N ILE A 7 8.401 0.116 -0.898 1.00 0.00 N ATOM 89 CA ILE A 7 8.562 1.512 -0.604 1.00 0.00 C ATOM 90 C ILE A 7 8.316 2.321 -1.881 1.00 0.00 C ATOM 91 O ILE A 7 8.871 1.997 -2.937 1.00 0.00 O ATOM 92 CB ILE A 7 9.982 1.813 -0.038 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.240 0.947 1.203 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.120 3.296 0.318 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.629 1.088 1.781 1.00 0.00 C ATOM 0 H ILE A 7 9.128 -0.280 -1.495 1.00 0.00 H new ATOM 0 HA ILE A 7 7.839 1.796 0.161 1.00 0.00 H new ATOM 0 HB ILE A 7 10.720 1.574 -0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.511 1.207 1.971 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.071 -0.098 0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.119 3.484 0.711 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.962 3.901 -0.575 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.378 3.560 1.071 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.727 0.443 2.654 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.366 0.799 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.797 2.124 2.075 1.00 0.00 H new ATOM 107 N PRO A 8 7.465 3.347 -1.830 1.00 0.00 N ATOM 108 CA PRO A 8 6.733 3.750 -0.629 1.00 0.00 C ATOM 109 C PRO A 8 5.420 2.973 -0.466 1.00 0.00 C ATOM 110 O PRO A 8 4.777 2.598 -1.464 1.00 0.00 O ATOM 111 CB PRO A 8 6.426 5.242 -0.888 1.00 0.00 C ATOM 112 CG PRO A 8 7.002 5.548 -2.236 1.00 0.00 C ATOM 113 CD PRO A 8 7.155 4.231 -2.934 1.00 0.00 C ATOM 0 HA PRO A 8 7.304 3.561 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.352 5.429 -0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.873 5.873 -0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.346 6.212 -2.798 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.963 6.053 -2.143 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.243 3.934 -3.452 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.952 4.252 -3.678 1.00 0.00 H new ATOM 121 N PRO A 9 5.025 2.685 0.777 1.00 0.00 N ATOM 122 CA PRO A 9 3.763 2.024 1.056 1.00 0.00 C ATOM 123 C PRO A 9 2.591 2.944 0.720 1.00 0.00 C ATOM 124 O PRO A 9 2.589 4.140 1.073 1.00 0.00 O ATOM 125 CB PRO A 9 3.816 1.757 2.565 1.00 0.00 C ATOM 126 CG PRO A 9 4.781 2.755 3.094 1.00 0.00 C ATOM 127 CD PRO A 9 5.789 2.958 2.007 1.00 0.00 C ATOM 0 HA PRO A 9 3.623 1.117 0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.834 1.876 3.022 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.145 0.739 2.775 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.280 3.690 3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.256 2.395 4.007 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.189 3.972 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.636 2.280 2.113 1.00 0.00 H new ATOM 135 N ILE A 10 1.646 2.429 -0.002 1.00 0.00 N ATOM 136 CA ILE A 10 0.466 3.175 -0.368 1.00 0.00 C ATOM 137 C ILE A 10 -0.724 2.387 0.125 1.00 0.00 C ATOM 138 O ILE A 10 -0.896 1.228 -0.270 1.00 0.00 O ATOM 139 CB ILE A 10 0.360 3.342 -1.908 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.666 3.897 -2.481 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.788 4.283 -2.251 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.689 3.968 -3.989 1.00 0.00 C ATOM 0 H ILE A 10 1.664 1.474 -0.360 1.00 0.00 H new ATOM 0 HA ILE A 10 0.507 4.171 0.072 1.00 0.00 H new ATOM 0 HB ILE A 10 0.171 2.363 -2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.834 4.895 -2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.494 3.273 -2.143 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.856 4.395 -3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.722 3.871 -1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.608 5.257 -1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.646 4.371 -4.320 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.554 2.969 -4.402 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.884 4.616 -4.335 1.00 0.00 H new ATOM 154 N ALA A 11 -1.508 2.964 1.007 1.00 0.00 N ATOM 155 CA ALA A 11 -2.616 2.241 1.568 1.00 0.00 C ATOM 156 C ALA A 11 -3.932 2.828 1.187 1.00 0.00 C ATOM 157 O ALA A 11 -4.118 4.052 1.190 1.00 0.00 O ATOM 158 CB ALA A 11 -2.526 2.090 3.086 1.00 0.00 C ATOM 0 H ALA A 11 -1.398 3.920 1.345 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.550 1.243 1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.392 1.535 3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.615 1.550 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.507 3.076 3.549 1.00 0.00 H new ATOM 163 N PHE A 12 -4.832 1.962 0.859 1.00 0.00 N ATOM 164 CA PHE A 12 -6.171 2.317 0.491 1.00 0.00 C ATOM 165 C PHE A 12 -7.121 1.560 1.388 1.00 0.00 C ATOM 166 O PHE A 12 -6.987 0.330 1.520 1.00 0.00 O ATOM 167 CB PHE A 12 -6.471 1.931 -0.968 1.00 0.00 C ATOM 168 CG PHE A 12 -5.596 2.584 -2.000 1.00 0.00 C ATOM 169 CD1 PHE A 12 -5.979 3.773 -2.597 1.00 0.00 C ATOM 170 CD2 PHE A 12 -4.398 2.002 -2.385 1.00 0.00 C ATOM 171 CE1 PHE A 12 -5.186 4.367 -3.554 1.00 0.00 C ATOM 172 CE2 PHE A 12 -3.603 2.593 -3.338 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.997 3.776 -3.924 1.00 0.00 C ATOM 0 H PHE A 12 -4.656 0.958 0.838 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.290 3.395 0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.376 0.850 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.509 2.181 -1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.909 4.240 -2.309 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.086 1.073 -1.931 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.495 5.294 -4.014 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.671 2.131 -3.627 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.374 4.241 -4.674 1.00 0.00 H new ATOM 183 N PRO A 13 -8.079 2.265 2.029 1.00 0.00 N ATOM 184 CA PRO A 13 -9.127 1.659 2.887 1.00 0.00 C ATOM 185 C PRO A 13 -9.911 0.510 2.211 1.00 0.00 C ATOM 186 O PRO A 13 -10.617 -0.252 2.892 1.00 0.00 O ATOM 187 CB PRO A 13 -10.056 2.831 3.181 1.00 0.00 C ATOM 188 CG PRO A 13 -9.182 4.024 3.113 1.00 0.00 C ATOM 189 CD PRO A 13 -8.168 3.742 2.046 1.00 0.00 C ATOM 0 HA PRO A 13 -8.687 1.193 3.769 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.864 2.889 2.452 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.519 2.734 4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.760 4.917 2.874 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.697 4.206 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.483 4.135 1.080 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.206 4.199 2.277 1.00 0.00 H new ATOM 197 N ASP A 14 -9.812 0.404 0.878 1.00 0.00 N ATOM 198 CA ASP A 14 -10.399 -0.728 0.127 1.00 0.00 C ATOM 199 C ASP A 14 -9.760 -2.036 0.573 1.00 0.00 C ATOM 200 O ASP A 14 -10.358 -3.103 0.466 1.00 0.00 O ATOM 201 CB ASP A 14 -10.193 -0.599 -1.402 1.00 0.00 C ATOM 202 CG ASP A 14 -10.992 0.495 -2.068 1.00 0.00 C ATOM 203 OD1 ASP A 14 -10.422 1.547 -2.389 1.00 0.00 O ATOM 204 OD2 ASP A 14 -12.208 0.310 -2.307 1.00 0.00 O ATOM 0 H ASP A 14 -9.331 1.087 0.292 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.468 -0.716 0.338 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.135 -0.424 -1.596 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.450 -1.550 -1.869 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -1.057 0.197 3.757 1.00 0.00 N HETATM 211 C WMH A 101 -1.995 -0.823 3.601 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.253 1.479 3.552 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.076 2.121 3.762 1.00 0.00 C HETATM 214 N1 WMH A 101 0.826 1.209 4.102 1.00 0.00 N HETATM 215 N2 WMH A 101 0.280 0.043 4.113 1.00 0.00 N