USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 47:sc= 0.17 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.421 4.035 -1.935 1.00 0.00 C HETATM 2 O ACE A 1 -5.775 4.674 -2.770 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.815 4.494 -1.522 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.539 3.712 -1.753 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.829 4.696 -0.451 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.075 5.402 -2.066 1.00 0.00 H new ATOM 7 N ILE A 2 -5.979 2.913 -1.349 1.00 0.00 N ATOM 8 CA ILE A 2 -4.640 2.319 -1.638 1.00 0.00 C ATOM 9 C ILE A 2 -4.820 1.338 -2.838 1.00 0.00 C ATOM 10 O ILE A 2 -5.601 0.385 -2.754 1.00 0.00 O ATOM 11 CB ILE A 2 -3.999 1.595 -0.394 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.084 2.342 0.973 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.533 1.156 -0.664 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.393 3.714 1.069 1.00 0.00 C ATOM 0 H ILE A 2 -6.524 2.386 -0.666 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.940 3.117 -1.885 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.641 0.722 -0.278 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.137 2.476 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.657 1.694 1.739 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.132 0.662 0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.509 0.466 -1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.928 2.032 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.530 4.121 2.071 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.328 3.600 0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.831 4.394 0.338 1.00 0.00 H new ATOM 26 N TRP A 3 -4.100 1.580 -3.945 1.00 0.00 N ATOM 27 CA TRP A 3 -4.177 0.715 -5.158 1.00 0.00 C ATOM 28 C TRP A 3 -2.726 0.514 -5.662 1.00 0.00 C ATOM 29 O TRP A 3 -2.136 1.408 -6.278 1.00 0.00 O ATOM 30 CB TRP A 3 -5.127 1.309 -6.236 1.00 0.00 C ATOM 31 CG TRP A 3 -6.613 1.324 -5.839 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.345 2.458 -5.430 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.485 0.254 -5.713 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.662 2.127 -5.059 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.726 0.754 -5.242 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.309 -1.136 -5.933 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.801 -0.133 -4.997 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.383 -1.991 -5.682 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.609 -1.498 -5.220 1.00 0.00 C ATOM 0 H TRP A 3 -3.455 2.365 -4.036 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.616 -0.254 -4.919 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.813 2.329 -6.457 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.016 0.735 -7.156 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.943 3.460 -5.404 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.398 2.752 -4.732 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.365 -1.524 -6.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.752 0.239 -4.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.266 -3.052 -5.847 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.421 -2.185 -5.033 1.00 0.00 H new ATOM 50 N GLY A 4 -2.157 -0.672 -5.377 1.00 0.00 N ATOM 51 CA GLY A 4 -0.769 -1.013 -5.764 1.00 0.00 C ATOM 52 C GLY A 4 0.186 -0.743 -4.589 1.00 0.00 C ATOM 53 O GLY A 4 0.378 -1.617 -3.740 1.00 0.00 O ATOM 0 H GLY A 4 -2.639 -1.418 -4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.711 -2.061 -6.057 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.469 -0.423 -6.630 1.00 0.00 H new HETATM 57 N DAB A 5 0.777 0.465 -4.558 1.00 0.00 N HETATM 58 CA DAB A 5 1.703 0.877 -3.473 1.00 0.00 C HETATM 59 C DAB A 5 1.645 2.418 -3.311 1.00 0.00 C HETATM 60 O DAB A 5 1.924 3.164 -4.258 1.00 0.00 O HETATM 61 CB DAB A 5 3.159 0.372 -3.712 1.00 0.00 C HETATM 62 CG DAB A 5 4.038 0.249 -2.436 1.00 0.00 C HETATM 63 ND DAB A 5 3.501 -0.685 -1.416 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.035 -0.081 -2.726 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.147 1.236 -1.987 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.113 -0.603 -4.196 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.652 1.051 -4.408 1.00 0.00 H new HETATM 0 HA DAB A 5 1.378 0.409 -2.544 1.00 0.00 H new HETATM 0 H DAB A 5 0.232 1.168 -5.058 1.00 0.00 H new ATOM 71 N SER A 6 1.292 2.879 -2.100 1.00 0.00 N ATOM 72 CA SER A 6 1.199 4.330 -1.781 1.00 0.00 C ATOM 73 C SER A 6 2.376 4.700 -0.832 1.00 0.00 C ATOM 74 O SER A 6 2.227 4.715 0.394 1.00 0.00 O ATOM 75 CB SER A 6 -0.195 4.644 -1.191 1.00 0.00 C ATOM 76 OG SER A 6 -1.227 4.404 -2.144 1.00 0.00 O ATOM 0 H SER A 6 1.063 2.270 -1.315 1.00 0.00 H new ATOM 0 HA SER A 6 1.295 4.945 -2.676 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.364 4.030 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.230 5.685 -0.869 1.00 0.00 H new ATOM 0 HG SER A 6 -2.097 4.609 -1.743 1.00 0.00 H new ATOM 82 N GLY A 7 3.556 4.986 -1.416 1.00 0.00 N ATOM 83 CA GLY A 7 4.770 5.343 -0.647 1.00 0.00 C ATOM 84 C GLY A 7 5.795 4.199 -0.648 1.00 0.00 C ATOM 85 O GLY A 7 6.656 4.146 -1.531 1.00 0.00 O ATOM 0 H GLY A 7 3.697 4.977 -2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.222 6.238 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.494 5.584 0.379 1.00 0.00 H new ATOM 89 N LYS A 8 5.704 3.303 0.353 1.00 0.00 N ATOM 90 CA LYS A 8 6.636 2.143 0.485 1.00 0.00 C ATOM 91 C LYS A 8 6.017 0.982 1.323 1.00 0.00 C ATOM 92 O LYS A 8 5.768 -0.089 0.763 1.00 0.00 O ATOM 93 CB LYS A 8 8.046 2.595 0.987 1.00 0.00 C ATOM 94 CG LYS A 8 9.162 1.522 1.015 1.00 0.00 C ATOM 95 CD LYS A 8 9.577 0.985 -0.371 1.00 0.00 C ATOM 96 CE LYS A 8 10.730 -0.030 -0.291 1.00 0.00 C ATOM 97 NZ LYS A 8 11.090 -0.530 -1.635 1.00 0.00 N ATOM 0 H LYS A 8 4.998 3.351 1.087 1.00 0.00 H new ATOM 0 HA LYS A 8 6.790 1.727 -0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.383 3.417 0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.934 2.993 1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.040 1.944 1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.827 0.685 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.716 0.515 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.876 1.820 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.599 0.437 0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.440 -0.866 0.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.870 -1.213 -1.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.265 -0.996 -2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.388 0.267 -2.233 1.00 0.00 H new ATOM 111 N LEU A 9 5.790 1.167 2.643 1.00 0.00 N ATOM 112 CA LEU A 9 5.228 0.109 3.535 1.00 0.00 C ATOM 113 C LEU A 9 3.743 -0.315 3.318 1.00 0.00 C ATOM 114 O LEU A 9 3.432 -1.494 3.508 1.00 0.00 O ATOM 115 CB LEU A 9 5.606 0.396 5.024 1.00 0.00 C ATOM 116 CG LEU A 9 4.927 1.511 5.881 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.897 2.907 5.230 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.537 1.124 6.422 1.00 0.00 C ATOM 0 H LEU A 9 5.987 2.045 3.124 1.00 0.00 H new ATOM 0 HA LEU A 9 5.722 -0.808 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.460 -0.539 5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.675 0.607 5.035 1.00 0.00 H new ATOM 0 HG LEU A 9 5.598 1.592 6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.406 3.611 5.902 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.917 3.240 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.347 2.858 4.290 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.131 1.950 7.007 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.869 0.907 5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.626 0.241 7.055 1.00 0.00 H new ATOM 130 N ILE A 10 2.840 0.610 2.927 1.00 0.00 N ATOM 131 CA ILE A 10 1.399 0.298 2.694 1.00 0.00 C ATOM 132 C ILE A 10 1.207 -0.157 1.210 1.00 0.00 C ATOM 133 O ILE A 10 1.110 0.659 0.288 1.00 0.00 O ATOM 134 CB ILE A 10 0.476 1.457 3.220 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.043 1.114 3.222 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.681 2.828 2.530 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.470 -0.042 4.139 1.00 0.00 C ATOM 0 H ILE A 10 3.079 1.588 2.763 1.00 0.00 H new ATOM 0 HA ILE A 10 1.067 -0.553 3.289 1.00 0.00 H new ATOM 0 HB ILE A 10 0.815 1.552 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.597 2.007 3.514 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.342 0.872 2.202 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.002 3.559 2.963 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.709 3.159 2.677 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.480 2.732 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.547 -0.191 4.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.954 -0.954 3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.212 0.198 5.171 1.00 0.00 H new ATOM 149 N ASP A 11 1.187 -1.488 1.011 1.00 0.00 N ATOM 150 CA ASP A 11 1.038 -2.132 -0.321 1.00 0.00 C ATOM 151 C ASP A 11 -0.169 -3.117 -0.262 1.00 0.00 C ATOM 152 O ASP A 11 0.003 -4.320 -0.044 1.00 0.00 O ATOM 153 CB ASP A 11 2.402 -2.799 -0.716 1.00 0.00 C ATOM 154 CG ASP A 11 3.346 -2.001 -1.644 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.890 -2.578 -2.590 1.00 0.00 O ATOM 0 H ASP A 11 1.274 -2.159 1.774 1.00 0.00 H new ATOM 0 HA ASP A 11 0.813 -1.412 -1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.945 -3.024 0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.183 -3.752 -1.198 1.00 0.00 H new ATOM 160 N THR A 12 -1.397 -2.589 -0.453 1.00 0.00 N ATOM 161 CA THR A 12 -2.651 -3.394 -0.433 1.00 0.00 C ATOM 162 C THR A 12 -3.641 -2.839 -1.502 1.00 0.00 C ATOM 163 O THR A 12 -3.819 -1.624 -1.628 1.00 0.00 O ATOM 164 CB THR A 12 -3.261 -3.458 1.004 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.362 -4.361 1.012 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.742 -2.130 1.625 1.00 0.00 C ATOM 0 H THR A 12 -1.554 -1.596 -0.625 1.00 0.00 H new ATOM 0 HA THR A 12 -2.429 -4.427 -0.700 1.00 0.00 H new ATOM 0 HB THR A 12 -2.423 -3.781 1.621 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.744 -4.403 1.913 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.142 -2.318 2.621 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.904 -1.437 1.695 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.520 -1.696 0.998 1.00 0.00 H new ATOM 174 N THR A 13 -4.315 -3.736 -2.247 1.00 0.00 N ATOM 175 CA THR A 13 -5.307 -3.337 -3.293 1.00 0.00 C ATOM 176 C THR A 13 -6.733 -3.252 -2.661 1.00 0.00 C ATOM 177 O THR A 13 -7.541 -4.181 -2.763 1.00 0.00 O ATOM 178 CB THR A 13 -5.243 -4.274 -4.539 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.442 -5.638 -4.173 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.941 -4.169 -5.353 1.00 0.00 C ATOM 0 H THR A 13 -4.198 -4.745 -2.152 1.00 0.00 H new ATOM 0 HA THR A 13 -5.052 -2.345 -3.666 1.00 0.00 H new ATOM 0 HB THR A 13 -6.053 -3.924 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.217 -5.707 -3.577 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.985 -4.855 -6.199 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.822 -3.149 -5.718 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.093 -4.429 -4.719 1.00 0.00 H new ATOM 188 N ALA A 14 -7.015 -2.118 -1.991 1.00 0.00 N ATOM 189 CA ALA A 14 -8.308 -1.854 -1.320 1.00 0.00 C ATOM 190 C ALA A 14 -8.444 -0.327 -1.132 1.00 0.00 C ATOM 191 O ALA A 14 -7.700 0.334 -0.395 1.00 0.00 O ATOM 192 CB ALA A 14 -8.401 -2.587 0.035 1.00 0.00 C ATOM 193 OXT ALA A 14 -9.487 0.188 -1.880 1.00 0.00 O ATOM 0 H ALA A 14 -6.348 -1.352 -1.898 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.125 -2.232 -1.935 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.363 -2.371 0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.308 -3.661 -0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.597 -2.247 0.688 1.00 0.00 H new TER 200 ALA A 14