USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 51:sc= 0.161 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 38:sc= 0.604 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.602 -8.039 -3.304 1.00 0.00 C HETATM 2 O ACE A 1 -2.083 -7.348 -2.405 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.938 -9.523 -3.401 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.415 -9.726 -4.360 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.023 -10.109 -3.320 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.617 -9.796 -2.593 1.00 0.00 H new ATOM 7 N ILE A 2 -0.782 -7.570 -4.255 1.00 0.00 N ATOM 8 CA ILE A 2 -0.343 -6.141 -4.318 1.00 0.00 C ATOM 9 C ILE A 2 -1.347 -5.367 -5.227 1.00 0.00 C ATOM 10 O ILE A 2 -1.420 -5.604 -6.437 1.00 0.00 O ATOM 11 CB ILE A 2 1.161 -5.978 -4.756 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.187 -6.770 -3.887 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.605 -4.495 -4.855 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.242 -6.434 -2.385 1.00 0.00 C ATOM 0 H ILE A 2 -0.400 -8.151 -5.001 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.365 -5.707 -3.318 1.00 0.00 H new ATOM 0 HB ILE A 2 1.175 -6.423 -5.751 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.966 -7.833 -3.988 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.180 -6.609 -4.306 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.650 -4.448 -5.161 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.988 -3.979 -5.591 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.489 -4.015 -3.883 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.995 -7.055 -1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.501 -5.383 -2.257 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.269 -6.625 -1.933 1.00 0.00 H new ATOM 26 N TRP A 3 -2.101 -4.436 -4.618 1.00 0.00 N ATOM 27 CA TRP A 3 -3.102 -3.599 -5.331 1.00 0.00 C ATOM 28 C TRP A 3 -3.094 -2.186 -4.680 1.00 0.00 C ATOM 29 O TRP A 3 -3.677 -1.967 -3.612 1.00 0.00 O ATOM 30 CB TRP A 3 -4.504 -4.270 -5.448 1.00 0.00 C ATOM 31 CG TRP A 3 -5.182 -4.822 -4.181 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.965 -6.106 -3.633 1.00 0.00 C ATOM 33 CD2 TRP A 3 -6.170 -4.252 -3.398 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.779 -6.344 -2.511 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.526 -5.184 -2.390 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.835 -3.003 -3.484 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.545 -4.871 -1.460 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.829 -2.712 -2.549 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.177 -3.630 -1.552 1.00 0.00 C ATOM 0 H TRP A 3 -2.040 -4.237 -3.620 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.821 -3.491 -6.378 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.181 -3.539 -5.890 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.415 -5.093 -6.157 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.258 -6.820 -4.029 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.812 -7.177 -1.923 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.578 -2.293 -4.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.828 -5.578 -0.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.339 -1.761 -2.596 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.948 -3.374 -0.841 1.00 0.00 H new ATOM 50 N GLY A 4 -2.398 -1.238 -5.339 1.00 0.00 N ATOM 51 CA GLY A 4 -2.276 0.159 -4.862 1.00 0.00 C ATOM 52 C GLY A 4 -1.011 0.379 -4.010 1.00 0.00 C ATOM 53 O GLY A 4 -1.016 0.036 -2.826 1.00 0.00 O ATOM 0 H GLY A 4 -1.905 -1.416 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.256 0.832 -5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.157 0.418 -4.274 1.00 0.00 H new HETATM 57 N DAB A 5 0.057 0.945 -4.606 1.00 0.00 N HETATM 58 CA DAB A 5 1.330 1.219 -3.884 1.00 0.00 C HETATM 59 C DAB A 5 1.614 2.746 -3.887 1.00 0.00 C HETATM 60 O DAB A 5 1.686 3.375 -4.949 1.00 0.00 O HETATM 61 CB DAB A 5 2.502 0.393 -4.489 1.00 0.00 C HETATM 62 CG DAB A 5 3.766 0.283 -3.587 1.00 0.00 C HETATM 63 ND DAB A 5 3.527 -0.405 -2.295 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.544 -0.251 -4.133 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.146 1.285 -3.388 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.142 -0.612 -4.708 1.00 0.00 H new HETATM 0 HB2 DAB A 5 2.791 0.843 -5.439 1.00 0.00 H new HETATM 0 HA DAB A 5 1.234 0.901 -2.846 1.00 0.00 H new ATOM 71 N SER A 6 1.788 3.322 -2.685 1.00 0.00 N ATOM 72 CA SER A 6 2.064 4.775 -2.513 1.00 0.00 C ATOM 73 C SER A 6 3.055 5.001 -1.332 1.00 0.00 C ATOM 74 O SER A 6 2.650 5.345 -0.217 1.00 0.00 O ATOM 75 CB SER A 6 0.737 5.571 -2.391 1.00 0.00 C ATOM 76 OG SER A 6 -0.058 5.152 -1.283 1.00 0.00 O ATOM 0 H SER A 6 1.743 2.806 -1.806 1.00 0.00 H new ATOM 0 HA SER A 6 2.562 5.166 -3.400 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.963 6.632 -2.290 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.162 5.454 -3.310 1.00 0.00 H new ATOM 0 HG SER A 6 0.492 5.139 -0.472 1.00 0.00 H new ATOM 82 N GLY A 7 4.365 4.806 -1.589 1.00 0.00 N ATOM 83 CA GLY A 7 5.423 4.993 -0.572 1.00 0.00 C ATOM 84 C GLY A 7 6.239 3.712 -0.341 1.00 0.00 C ATOM 85 O GLY A 7 7.198 3.449 -1.073 1.00 0.00 O ATOM 0 H GLY A 7 4.719 4.516 -2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.090 5.795 -0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.969 5.307 0.368 1.00 0.00 H new ATOM 89 N LYS A 8 5.862 2.938 0.692 1.00 0.00 N ATOM 90 CA LYS A 8 6.563 1.671 1.049 1.00 0.00 C ATOM 91 C LYS A 8 5.622 0.684 1.806 1.00 0.00 C ATOM 92 O LYS A 8 5.272 -0.354 1.236 1.00 0.00 O ATOM 93 CB LYS A 8 7.912 1.958 1.784 1.00 0.00 C ATOM 94 CG LYS A 8 8.838 0.745 2.057 1.00 0.00 C ATOM 95 CD LYS A 8 9.322 -0.061 0.830 1.00 0.00 C ATOM 96 CE LYS A 8 10.185 0.738 -0.168 1.00 0.00 C ATOM 97 NZ LYS A 8 10.642 -0.121 -1.280 1.00 0.00 N ATOM 0 H LYS A 8 5.075 3.160 1.302 1.00 0.00 H new ATOM 0 HA LYS A 8 6.833 1.156 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.471 2.685 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.683 2.431 2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.716 1.104 2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.313 0.062 2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.896 -0.919 1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.452 -0.453 0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.609 1.575 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.047 1.160 0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.220 0.440 -1.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.211 -0.905 -0.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.817 -0.503 -1.785 1.00 0.00 H new ATOM 111 N LEU A 9 5.218 0.981 3.063 1.00 0.00 N ATOM 112 CA LEU A 9 4.335 0.086 3.869 1.00 0.00 C ATOM 113 C LEU A 9 2.858 -0.050 3.367 1.00 0.00 C ATOM 114 O LEU A 9 2.253 -1.093 3.632 1.00 0.00 O ATOM 115 CB LEU A 9 4.398 0.427 5.396 1.00 0.00 C ATOM 116 CG LEU A 9 5.729 0.251 6.190 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.331 -1.163 6.079 1.00 0.00 C ATOM 118 CD2 LEU A 9 6.794 1.325 5.899 1.00 0.00 C ATOM 0 H LEU A 9 5.488 1.836 3.549 1.00 0.00 H new ATOM 0 HA LEU A 9 4.759 -0.906 3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.092 1.467 5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.643 -0.182 5.893 1.00 0.00 H new ATOM 0 HG LEU A 9 5.421 0.396 7.226 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.255 -1.212 6.656 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.621 -1.892 6.469 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.544 -1.387 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.685 1.124 6.494 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.052 1.304 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.399 2.308 6.157 1.00 0.00 H new ATOM 130 N ILE A 10 2.275 0.950 2.660 1.00 0.00 N ATOM 131 CA ILE A 10 0.881 0.866 2.126 1.00 0.00 C ATOM 132 C ILE A 10 0.962 0.298 0.671 1.00 0.00 C ATOM 133 O ILE A 10 0.957 1.044 -0.312 1.00 0.00 O ATOM 134 CB ILE A 10 0.106 2.221 2.332 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.392 2.171 1.915 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.762 3.466 1.681 1.00 0.00 C ATOM 137 CD1 ILE A 10 -2.262 1.143 2.658 1.00 0.00 C ATOM 0 H ILE A 10 2.745 1.829 2.443 1.00 0.00 H new ATOM 0 HA ILE A 10 0.259 0.166 2.685 1.00 0.00 H new ATOM 0 HB ILE A 10 0.169 2.340 3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.824 3.160 2.065 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.445 1.959 0.847 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.151 4.346 1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.758 3.613 2.099 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.839 3.315 0.604 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.285 1.196 2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.866 0.142 2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.252 1.362 3.726 1.00 0.00 H new ATOM 149 N ASP A 11 1.044 -1.045 0.572 1.00 0.00 N ATOM 150 CA ASP A 11 1.173 -1.770 -0.727 1.00 0.00 C ATOM 151 C ASP A 11 0.160 -2.924 -1.000 1.00 0.00 C ATOM 152 O ASP A 11 -0.308 -3.041 -2.138 1.00 0.00 O ATOM 153 CB ASP A 11 2.667 -2.216 -0.907 1.00 0.00 C ATOM 154 CG ASP A 11 3.311 -1.726 -2.215 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.549 -2.516 -3.131 1.00 0.00 O ATOM 0 H ASP A 11 1.024 -1.664 1.383 1.00 0.00 H new ATOM 0 HA ASP A 11 0.886 -1.055 -1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.251 -1.844 -0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.717 -3.304 -0.874 1.00 0.00 H new ATOM 160 N THR A 12 -0.169 -3.778 -0.009 1.00 0.00 N ATOM 161 CA THR A 12 -1.120 -4.915 -0.190 1.00 0.00 C ATOM 162 C THR A 12 -2.610 -4.457 -0.294 1.00 0.00 C ATOM 163 O THR A 12 -3.170 -4.488 -1.393 1.00 0.00 O ATOM 164 CB THR A 12 -0.803 -6.098 0.784 1.00 0.00 C ATOM 165 OG1 THR A 12 -1.677 -7.188 0.517 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.859 -5.818 2.299 1.00 0.00 C ATOM 0 H THR A 12 0.209 -3.708 0.936 1.00 0.00 H new ATOM 0 HA THR A 12 -0.954 -5.350 -1.176 1.00 0.00 H new ATOM 0 HB THR A 12 0.245 -6.308 0.572 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.827 -7.258 -0.449 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.617 -6.729 2.847 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.138 -5.040 2.552 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.861 -5.487 2.571 1.00 0.00 H new ATOM 174 N THR A 13 -3.231 -4.021 0.817 1.00 0.00 N ATOM 175 CA THR A 13 -4.650 -3.570 0.842 1.00 0.00 C ATOM 176 C THR A 13 -4.670 -2.016 0.790 1.00 0.00 C ATOM 177 O THR A 13 -4.395 -1.352 1.796 1.00 0.00 O ATOM 178 CB THR A 13 -5.358 -4.174 2.095 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.307 -5.599 2.046 1.00 0.00 O ATOM 180 CG2 THR A 13 -6.841 -3.795 2.248 1.00 0.00 C ATOM 0 H THR A 13 -2.771 -3.968 1.726 1.00 0.00 H new ATOM 0 HA THR A 13 -5.209 -3.926 -0.023 1.00 0.00 H new ATOM 0 HB THR A 13 -4.814 -3.755 2.941 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.752 -5.970 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.245 -4.262 3.146 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.933 -2.712 2.329 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.397 -4.142 1.377 1.00 0.00 H new ATOM 188 N ALA A 14 -4.993 -1.451 -0.389 1.00 0.00 N ATOM 189 CA ALA A 14 -5.053 0.020 -0.585 1.00 0.00 C ATOM 190 C ALA A 14 -6.097 0.369 -1.666 1.00 0.00 C ATOM 191 O ALA A 14 -7.160 0.933 -1.408 1.00 0.00 O ATOM 192 CB ALA A 14 -3.659 0.582 -0.919 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.720 -0.014 -2.931 1.00 0.00 O ATOM 0 H ALA A 14 -5.218 -1.989 -1.226 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.371 0.492 0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.726 1.661 -1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.973 0.364 -0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.290 0.120 -1.835 1.00 0.00 H new TER 200 ALA A 14