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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.157 -7.066 -1.209 1.00 0.00 C HETATM 2 O ACE A 1 2.732 -6.146 -0.623 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.453 -8.164 -0.421 1.00 0.00 C HETATM 0 H1 ACE A 1 0.395 -8.177 -0.682 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.899 -9.129 -0.664 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.561 -7.972 0.647 1.00 0.00 H new ATOM 7 N ILE A 2 2.104 -7.194 -2.541 1.00 0.00 N ATOM 8 CA ILE A 2 2.724 -6.220 -3.487 1.00 0.00 C ATOM 9 C ILE A 2 1.681 -5.886 -4.604 1.00 0.00 C ATOM 10 O ILE A 2 1.779 -6.354 -5.742 1.00 0.00 O ATOM 11 CB ILE A 2 4.145 -6.667 -4.012 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.407 -8.184 -4.281 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.272 -6.132 -3.091 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.522 -8.847 -5.345 1.00 0.00 C ATOM 0 H ILE A 2 1.634 -7.970 -3.006 1.00 0.00 H new ATOM 0 HA ILE A 2 2.958 -5.296 -2.959 1.00 0.00 H new ATOM 0 HB ILE A 2 4.152 -6.216 -5.004 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.449 -8.304 -4.579 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.279 -8.725 -3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.240 -6.454 -3.475 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.236 -5.043 -3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.134 -6.522 -2.083 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.796 -9.897 -5.443 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.476 -8.771 -5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.664 -8.344 -6.301 1.00 0.00 H new ATOM 26 N TRP A 3 0.679 -5.051 -4.263 1.00 0.00 N ATOM 27 CA TRP A 3 -0.403 -4.640 -5.202 1.00 0.00 C ATOM 28 C TRP A 3 -0.952 -3.262 -4.735 1.00 0.00 C ATOM 29 O TRP A 3 -1.534 -3.162 -3.652 1.00 0.00 O ATOM 30 CB TRP A 3 -1.501 -5.739 -5.365 1.00 0.00 C ATOM 31 CG TRP A 3 -2.367 -6.108 -4.143 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.933 -6.798 -2.989 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.709 -5.842 -3.930 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.970 -6.958 -2.052 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.063 -6.358 -2.657 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.676 -5.174 -4.727 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.385 -6.210 -2.173 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -5.973 -5.040 -4.227 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.322 -5.548 -2.970 1.00 0.00 C ATOM 0 H TRP A 3 0.590 -4.640 -3.334 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.001 -4.526 -6.209 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.173 -5.419 -6.162 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.009 -6.649 -5.709 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.926 -7.159 -2.844 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.927 -7.411 -1.139 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.414 -4.779 -5.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.664 -6.601 -1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.721 -4.535 -4.821 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.333 -5.426 -2.610 1.00 0.00 H new ATOM 50 N GLY A 4 -0.755 -2.200 -5.540 1.00 0.00 N ATOM 51 CA GLY A 4 -1.219 -0.831 -5.188 1.00 0.00 C ATOM 52 C GLY A 4 -0.392 -0.199 -4.050 1.00 0.00 C ATOM 53 O GLY A 4 -0.852 -0.180 -2.904 1.00 0.00 O ATOM 0 H GLY A 4 -0.278 -2.257 -6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.162 -0.194 -6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.267 -0.872 -4.891 1.00 0.00 H new HETATM 57 N DAB A 5 0.806 0.321 -4.380 1.00 0.00 N HETATM 58 CA DAB A 5 1.726 0.919 -3.373 1.00 0.00 C HETATM 59 C DAB A 5 1.598 2.462 -3.274 1.00 0.00 C HETATM 60 O DAB A 5 1.721 3.177 -4.274 1.00 0.00 O HETATM 61 CB DAB A 5 3.201 0.470 -3.645 1.00 0.00 C HETATM 62 CG DAB A 5 4.079 0.218 -2.387 1.00 0.00 C HETATM 63 ND DAB A 5 3.547 -0.797 -1.444 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.071 -0.095 -2.712 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.201 1.160 -1.853 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.178 -0.445 -4.237 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.685 1.232 -4.255 1.00 0.00 H new HETATM 0 HA DAB A 5 1.426 0.539 -2.397 1.00 0.00 H new ATOM 71 N SER A 6 1.359 2.950 -2.044 1.00 0.00 N ATOM 72 CA SER A 6 1.232 4.400 -1.747 1.00 0.00 C ATOM 73 C SER A 6 2.399 4.776 -0.788 1.00 0.00 C ATOM 74 O SER A 6 2.240 4.762 0.437 1.00 0.00 O ATOM 75 CB SER A 6 -0.178 4.679 -1.177 1.00 0.00 C ATOM 76 OG SER A 6 -0.347 6.065 -0.898 1.00 0.00 O ATOM 0 H SER A 6 1.247 2.355 -1.223 1.00 0.00 H new ATOM 0 HA SER A 6 1.319 5.027 -2.635 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.934 4.353 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.328 4.099 -0.266 1.00 0.00 H new ATOM 0 HG SER A 6 -1.246 6.219 -0.540 1.00 0.00 H new ATOM 82 N GLY A 7 3.578 5.096 -1.358 1.00 0.00 N ATOM 83 CA GLY A 7 4.778 5.456 -0.569 1.00 0.00 C ATOM 84 C GLY A 7 5.826 4.330 -0.593 1.00 0.00 C ATOM 85 O GLY A 7 6.719 4.344 -1.445 1.00 0.00 O ATOM 0 H GLY A 7 3.727 5.113 -2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.216 6.371 -0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.489 5.664 0.461 1.00 0.00 H new ATOM 89 N LYS A 8 5.716 3.375 0.349 1.00 0.00 N ATOM 90 CA LYS A 8 6.663 2.223 0.452 1.00 0.00 C ATOM 91 C LYS A 8 6.081 1.002 1.232 1.00 0.00 C ATOM 92 O LYS A 8 5.936 -0.071 0.640 1.00 0.00 O ATOM 93 CB LYS A 8 8.122 2.606 0.872 1.00 0.00 C ATOM 94 CG LYS A 8 8.442 3.097 2.308 1.00 0.00 C ATOM 95 CD LYS A 8 7.810 4.445 2.715 1.00 0.00 C ATOM 96 CE LYS A 8 8.306 4.940 4.086 1.00 0.00 C ATOM 97 NZ LYS A 8 7.663 6.219 4.451 1.00 0.00 N ATOM 0 H LYS A 8 4.982 3.369 1.057 1.00 0.00 H new ATOM 0 HA LYS A 8 6.773 1.880 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.746 1.731 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.456 3.386 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.112 2.335 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.524 3.179 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.040 5.194 1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.725 4.341 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.090 4.190 4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.388 5.067 4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.014 6.532 5.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.890 6.938 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.632 6.089 4.497 1.00 0.00 H new ATOM 111 N LEU A 9 5.751 1.142 2.534 1.00 0.00 N ATOM 112 CA LEU A 9 5.212 0.033 3.373 1.00 0.00 C ATOM 113 C LEU A 9 3.748 -0.430 3.099 1.00 0.00 C ATOM 114 O LEU A 9 3.491 -1.637 3.136 1.00 0.00 O ATOM 115 CB LEU A 9 5.495 0.316 4.881 1.00 0.00 C ATOM 116 CG LEU A 9 4.636 1.354 5.668 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.968 1.287 7.172 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.789 2.809 5.178 1.00 0.00 C ATOM 0 H LEU A 9 5.848 2.023 3.039 1.00 0.00 H new ATOM 0 HA LEU A 9 5.767 -0.848 3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.412 -0.635 5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.535 0.634 4.959 1.00 0.00 H new ATOM 0 HG LEU A 9 3.599 1.073 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.363 2.016 7.711 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.752 0.287 7.548 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.024 1.511 7.322 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.158 3.464 5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.830 3.118 5.276 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.488 2.874 4.133 1.00 0.00 H new ATOM 130 N ILE A 10 2.805 0.498 2.837 1.00 0.00 N ATOM 131 CA ILE A 10 1.375 0.162 2.574 1.00 0.00 C ATOM 132 C ILE A 10 1.179 -0.255 1.081 1.00 0.00 C ATOM 133 O ILE A 10 1.074 0.588 0.185 1.00 0.00 O ATOM 134 CB ILE A 10 0.421 1.288 3.117 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.093 0.918 3.077 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.617 2.684 2.471 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.514 -0.247 3.989 1.00 0.00 C ATOM 0 H ILE A 10 3.003 1.498 2.800 1.00 0.00 H new ATOM 0 HA ILE A 10 1.079 -0.720 3.142 1.00 0.00 H new ATOM 0 HB ILE A 10 0.736 1.358 4.158 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.672 1.800 3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.361 0.668 2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.086 3.391 2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.636 3.027 2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.439 2.616 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.585 -0.422 3.885 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.970 -1.147 3.704 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.286 0.002 5.025 1.00 0.00 H new ATOM 149 N ASP A 11 1.158 -1.579 0.845 1.00 0.00 N ATOM 150 CA ASP A 11 0.984 -2.180 -0.508 1.00 0.00 C ATOM 151 C ASP A 11 -0.281 -3.094 -0.501 1.00 0.00 C ATOM 152 O ASP A 11 -0.186 -4.326 -0.497 1.00 0.00 O ATOM 153 CB ASP A 11 2.318 -2.884 -0.925 1.00 0.00 C ATOM 154 CG ASP A 11 3.297 -2.069 -1.802 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.766 -2.582 -2.822 1.00 0.00 O ATOM 0 H ASP A 11 1.261 -2.273 1.585 1.00 0.00 H new ATOM 0 HA ASP A 11 0.796 -1.429 -1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.843 -3.180 -0.017 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.065 -3.799 -1.460 1.00 0.00 H new ATOM 160 N THR A 12 -1.475 -2.463 -0.497 1.00 0.00 N ATOM 161 CA THR A 12 -2.787 -3.169 -0.495 1.00 0.00 C ATOM 162 C THR A 12 -3.760 -2.393 -1.435 1.00 0.00 C ATOM 163 O THR A 12 -4.166 -2.944 -2.460 1.00 0.00 O ATOM 164 CB THR A 12 -3.326 -3.407 0.953 1.00 0.00 C ATOM 165 OG1 THR A 12 -2.353 -4.087 1.744 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.608 -4.254 1.011 1.00 0.00 C ATOM 0 H THR A 12 -1.563 -1.447 -0.495 1.00 0.00 H new ATOM 0 HA THR A 12 -2.679 -4.178 -0.892 1.00 0.00 H new ATOM 0 HB THR A 12 -3.546 -2.410 1.334 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.706 -4.227 2.648 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.918 -4.374 2.049 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.399 -3.755 0.451 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.417 -5.234 0.574 1.00 0.00 H new ATOM 174 N THR A 13 -4.150 -1.142 -1.103 1.00 0.00 N ATOM 175 CA THR A 13 -5.071 -0.329 -1.944 1.00 0.00 C ATOM 176 C THR A 13 -4.560 1.141 -1.888 1.00 0.00 C ATOM 177 O THR A 13 -4.649 1.801 -0.846 1.00 0.00 O ATOM 178 CB THR A 13 -6.554 -0.488 -1.483 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.934 -1.864 -1.492 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.571 0.251 -2.372 1.00 0.00 C ATOM 0 H THR A 13 -3.842 -0.667 -0.255 1.00 0.00 H new ATOM 0 HA THR A 13 -5.067 -0.671 -2.979 1.00 0.00 H new ATOM 0 HB THR A 13 -6.580 -0.054 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.865 -1.948 -1.199 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.577 0.091 -1.985 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.348 1.318 -2.371 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.509 -0.132 -3.391 1.00 0.00 H new ATOM 188 N ALA A 14 -4.041 1.650 -3.023 1.00 0.00 N ATOM 189 CA ALA A 14 -3.522 3.036 -3.122 1.00 0.00 C ATOM 190 C ALA A 14 -4.659 4.014 -3.497 1.00 0.00 C ATOM 191 O ALA A 14 -4.950 4.331 -4.651 1.00 0.00 O ATOM 192 CB ALA A 14 -2.354 3.062 -4.126 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.323 4.477 -2.388 1.00 0.00 O ATOM 0 H ALA A 14 -3.968 1.120 -3.892 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.140 3.368 -2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.965 4.077 -4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.563 2.397 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.706 2.731 -5.103 1.00 0.00 H new TER 200 ALA A 14