USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 13:sc= 0.915 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 39:sc= 0.125 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.368 1.625 -2.600 1.00 0.00 C HETATM 2 O ACE A 1 -9.228 0.899 -3.105 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.732 2.595 -1.481 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.153 2.355 -0.589 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.508 3.614 -1.796 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.795 2.510 -1.257 1.00 0.00 H new ATOM 7 N ILE A 2 -7.079 1.625 -2.968 1.00 0.00 N ATOM 8 CA ILE A 2 -6.542 0.738 -4.044 1.00 0.00 C ATOM 9 C ILE A 2 -6.227 -0.682 -3.477 1.00 0.00 C ATOM 10 O ILE A 2 -5.676 -0.804 -2.377 1.00 0.00 O ATOM 11 CB ILE A 2 -5.320 1.365 -4.815 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.994 1.561 -4.009 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.708 2.679 -5.539 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.031 0.361 -4.050 1.00 0.00 C ATOM 0 H ILE A 2 -6.375 2.228 -2.542 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.325 0.634 -4.796 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.079 0.588 -5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.476 2.438 -4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.245 1.772 -2.970 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.837 3.079 -6.058 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.500 2.477 -6.260 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.060 3.407 -4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.141 0.589 -3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.525 -0.517 -3.633 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.744 0.160 -5.082 1.00 0.00 H new ATOM 26 N TRP A 3 -6.566 -1.744 -4.233 1.00 0.00 N ATOM 27 CA TRP A 3 -6.286 -3.148 -3.817 1.00 0.00 C ATOM 28 C TRP A 3 -5.038 -3.635 -4.599 1.00 0.00 C ATOM 29 O TRP A 3 -5.074 -3.851 -5.816 1.00 0.00 O ATOM 30 CB TRP A 3 -7.483 -4.105 -4.041 1.00 0.00 C ATOM 31 CG TRP A 3 -8.597 -4.003 -2.992 1.00 0.00 C ATOM 32 CD1 TRP A 3 -9.542 -2.967 -2.910 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.895 -4.859 -1.945 1.00 0.00 C ATOM 34 NE1 TRP A 3 -10.443 -3.154 -1.846 1.00 0.00 N ATOM 35 CE2 TRP A 3 -10.021 -4.335 -1.259 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.281 -6.060 -1.505 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.546 -5.014 -0.134 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.817 -6.711 -0.392 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.933 -6.198 0.281 1.00 0.00 C ATOM 0 H TRP A 3 -7.034 -1.665 -5.136 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.105 -3.159 -2.742 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.910 -3.905 -5.024 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.112 -5.130 -4.057 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.573 -2.125 -3.585 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.224 -2.559 -1.571 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.420 -6.461 -2.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -11.404 -4.624 0.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.363 -7.627 -0.044 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.326 -6.728 1.136 1.00 0.00 H new ATOM 50 N GLY A 4 -3.942 -3.792 -3.854 1.00 0.00 N ATOM 51 CA GLY A 4 -2.649 -4.252 -4.411 1.00 0.00 C ATOM 52 C GLY A 4 -1.447 -3.860 -3.531 1.00 0.00 C ATOM 53 O GLY A 4 -1.457 -4.078 -2.315 1.00 0.00 O ATOM 0 H GLY A 4 -3.916 -3.607 -2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.672 -5.336 -4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.517 -3.830 -5.407 1.00 0.00 H new HETATM 57 N SET A 5 -0.395 -3.316 -4.171 1.00 0.00 N HETATM 58 CA SET A 5 0.842 -2.881 -3.467 1.00 0.00 C HETATM 59 CB SET A 5 1.346 -1.567 -4.130 1.00 0.00 C HETATM 60 OG SET A 5 2.111 -1.603 -5.099 1.00 0.00 O HETATM 61 NT SET A 5 2.904 -3.832 -2.377 1.00 0.00 N HETATM 62 C SET A 5 1.897 -4.032 -3.449 1.00 0.00 C HETATM 0 HA SET A 5 0.643 -2.663 -2.418 1.00 0.00 H new HETATM 0 H SET A 5 3.793 -3.338 -2.450 1.00 0.00 H new HETATM 0 H SET A 5 -0.761 -2.765 -4.947 1.00 0.00 H new ATOM 68 N SER A 6 0.890 -0.407 -3.614 1.00 0.00 N ATOM 69 CA SER A 6 1.274 0.933 -4.135 1.00 0.00 C ATOM 70 C SER A 6 0.919 1.971 -3.037 1.00 0.00 C ATOM 71 O SER A 6 -0.259 2.213 -2.749 1.00 0.00 O ATOM 72 CB SER A 6 0.570 1.301 -5.468 1.00 0.00 C ATOM 73 OG SER A 6 1.076 0.532 -6.553 1.00 0.00 O ATOM 0 HA SER A 6 2.340 0.927 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.503 1.135 -5.372 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.711 2.362 -5.675 1.00 0.00 H new ATOM 0 HG SER A 6 1.615 -0.209 -6.205 1.00 0.00 H new ATOM 79 N GLY A 7 1.946 2.586 -2.432 1.00 0.00 N ATOM 80 CA GLY A 7 1.744 3.594 -1.369 1.00 0.00 C ATOM 81 C GLY A 7 3.022 4.407 -1.134 1.00 0.00 C ATOM 82 O GLY A 7 3.203 5.459 -1.755 1.00 0.00 O ATOM 0 H GLY A 7 2.925 2.407 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.929 4.263 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.449 3.098 -0.444 1.00 0.00 H new ATOM 86 N LYS A 8 3.886 3.926 -0.224 1.00 0.00 N ATOM 87 CA LYS A 8 5.171 4.607 0.101 1.00 0.00 C ATOM 88 C LYS A 8 6.201 3.527 0.552 1.00 0.00 C ATOM 89 O LYS A 8 6.883 2.962 -0.308 1.00 0.00 O ATOM 90 CB LYS A 8 4.941 5.825 1.052 1.00 0.00 C ATOM 91 CG LYS A 8 6.178 6.729 1.251 1.00 0.00 C ATOM 92 CD LYS A 8 5.898 7.928 2.183 1.00 0.00 C ATOM 93 CE LYS A 8 7.108 8.851 2.438 1.00 0.00 C ATOM 94 NZ LYS A 8 7.473 9.659 1.253 1.00 0.00 N ATOM 0 H LYS A 8 3.726 3.069 0.305 1.00 0.00 H new ATOM 0 HA LYS A 8 5.619 5.082 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.126 6.430 0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.619 5.454 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.993 6.136 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.512 7.098 0.282 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.091 8.522 1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.541 7.549 3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.882 9.517 3.271 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.964 8.246 2.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.291 10.260 1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.717 9.027 0.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.668 10.259 0.981 1.00 0.00 H new ATOM 108 N LEU A 9 6.315 3.239 1.865 1.00 0.00 N ATOM 109 CA LEU A 9 7.266 2.223 2.404 1.00 0.00 C ATOM 110 C LEU A 9 6.630 0.806 2.611 1.00 0.00 C ATOM 111 O LEU A 9 7.323 -0.178 2.335 1.00 0.00 O ATOM 112 CB LEU A 9 7.971 2.819 3.665 1.00 0.00 C ATOM 113 CG LEU A 9 9.066 1.955 4.355 1.00 0.00 C ATOM 114 CD1 LEU A 9 10.294 1.702 3.456 1.00 0.00 C ATOM 115 CD2 LEU A 9 9.516 2.605 5.677 1.00 0.00 C ATOM 0 H LEU A 9 5.757 3.697 2.585 1.00 0.00 H new ATOM 0 HA LEU A 9 8.032 2.019 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.423 3.769 3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.203 3.042 4.406 1.00 0.00 H new ATOM 0 HG LEU A 9 8.608 0.986 4.555 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.021 1.094 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.982 1.178 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.749 2.655 3.184 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.282 1.986 6.145 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.923 3.596 5.475 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.662 2.694 6.348 1.00 0.00 H new ATOM 127 N ILE A 10 5.370 0.674 3.089 1.00 0.00 N ATOM 128 CA ILE A 10 4.711 -0.648 3.307 1.00 0.00 C ATOM 129 C ILE A 10 3.795 -1.010 2.095 1.00 0.00 C ATOM 130 O ILE A 10 3.121 -0.151 1.513 1.00 0.00 O ATOM 131 CB ILE A 10 3.941 -0.725 4.673 1.00 0.00 C ATOM 132 CG1 ILE A 10 2.814 0.336 4.863 1.00 0.00 C ATOM 133 CG2 ILE A 10 4.916 -0.735 5.878 1.00 0.00 C ATOM 134 CD1 ILE A 10 1.744 -0.047 5.895 1.00 0.00 C ATOM 0 H ILE A 10 4.781 1.470 3.334 1.00 0.00 H new ATOM 0 HA ILE A 10 5.499 -1.398 3.371 1.00 0.00 H new ATOM 0 HB ILE A 10 3.417 -1.680 4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.269 1.280 5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.329 0.508 3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.347 -0.789 6.806 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.575 -1.600 5.806 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.513 0.177 5.871 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.001 0.748 5.961 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.258 -0.973 5.588 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.212 -0.188 6.869 1.00 0.00 H new ATOM 146 N ASP A 11 3.765 -2.308 1.746 1.00 0.00 N ATOM 147 CA ASP A 11 2.939 -2.820 0.617 1.00 0.00 C ATOM 148 C ASP A 11 1.429 -3.087 0.940 1.00 0.00 C ATOM 149 O ASP A 11 0.625 -2.919 0.020 1.00 0.00 O ATOM 150 CB ASP A 11 3.657 -4.039 -0.039 1.00 0.00 C ATOM 151 CG ASP A 11 2.960 -4.621 -1.291 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.421 -5.729 -1.224 1.00 0.00 O ATOM 0 H ASP A 11 4.302 -3.031 2.226 1.00 0.00 H new ATOM 0 HA ASP A 11 2.871 -2.009 -0.108 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.669 -3.740 -0.313 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.749 -4.829 0.706 1.00 0.00 H new ATOM 157 N THR A 12 1.019 -3.487 2.168 1.00 0.00 N ATOM 158 CA THR A 12 -0.412 -3.762 2.507 1.00 0.00 C ATOM 159 C THR A 12 -1.329 -2.511 2.293 1.00 0.00 C ATOM 160 O THR A 12 -1.287 -1.539 3.052 1.00 0.00 O ATOM 161 CB THR A 12 -0.532 -4.438 3.907 1.00 0.00 C ATOM 162 OG1 THR A 12 -1.883 -4.827 4.131 1.00 0.00 O ATOM 163 CG2 THR A 12 -0.068 -3.629 5.133 1.00 0.00 C ATOM 0 H THR A 12 1.659 -3.629 2.950 1.00 0.00 H new ATOM 0 HA THR A 12 -0.802 -4.491 1.797 1.00 0.00 H new ATOM 0 HB THR A 12 0.164 -5.274 3.839 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.959 -5.254 5.010 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.210 -4.223 6.036 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.987 -3.378 5.025 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.653 -2.712 5.207 1.00 0.00 H new ATOM 171 N THR A 13 -2.123 -2.564 1.208 1.00 0.00 N ATOM 172 CA THR A 13 -3.040 -1.474 0.792 1.00 0.00 C ATOM 173 C THR A 13 -4.316 -2.160 0.228 1.00 0.00 C ATOM 174 O THR A 13 -4.277 -2.831 -0.809 1.00 0.00 O ATOM 175 CB THR A 13 -2.392 -0.509 -0.256 1.00 0.00 C ATOM 176 OG1 THR A 13 -1.828 -1.226 -1.352 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.298 0.410 0.314 1.00 0.00 C ATOM 0 H THR A 13 -2.150 -3.371 0.585 1.00 0.00 H new ATOM 0 HA THR A 13 -3.280 -0.840 1.645 1.00 0.00 H new ATOM 0 HB THR A 13 -3.223 0.117 -0.582 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.408 -1.982 -1.582 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.905 1.044 -0.481 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.721 1.035 1.101 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.492 -0.197 0.727 1.00 0.00 H new ATOM 185 N ALA A 14 -5.437 -1.986 0.946 1.00 0.00 N ATOM 186 CA ALA A 14 -6.753 -2.557 0.567 1.00 0.00 C ATOM 187 C ALA A 14 -7.790 -1.420 0.447 1.00 0.00 C ATOM 188 O ALA A 14 -8.249 -1.042 -0.629 1.00 0.00 O ATOM 189 CB ALA A 14 -7.149 -3.647 1.581 1.00 0.00 C ATOM 190 OXT ALA A 14 -8.136 -0.869 1.657 1.00 0.00 O ATOM 0 H ALA A 14 -5.463 -1.444 1.810 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.704 -3.040 -0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.116 -4.068 1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.396 -4.436 1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.215 -3.210 2.577 1.00 0.00 H new TER 197 ALA A 14