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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 43:sc= 0.219 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 88:sc= 0.255 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.113 10.016 0.193 1.00 0.00 C HETATM 2 O ACE A 1 8.374 10.352 1.120 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.628 10.071 0.358 1.00 0.00 C HETATM 0 H1 ACE A 1 11.046 9.074 0.219 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.050 10.748 -0.384 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.872 10.430 1.358 1.00 0.00 H new ATOM 7 N ILE A 2 8.669 9.559 -0.988 1.00 0.00 N ATOM 8 CA ILE A 2 7.222 9.441 -1.331 1.00 0.00 C ATOM 9 C ILE A 2 6.561 8.245 -0.564 1.00 0.00 C ATOM 10 O ILE A 2 6.906 7.083 -0.785 1.00 0.00 O ATOM 11 CB ILE A 2 6.967 9.481 -2.892 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.801 8.543 -3.824 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.109 10.933 -3.422 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.417 7.058 -3.817 1.00 0.00 C ATOM 0 H ILE A 2 9.292 9.259 -1.738 1.00 0.00 H new ATOM 0 HA ILE A 2 6.701 10.328 -0.971 1.00 0.00 H new ATOM 0 HB ILE A 2 5.955 9.082 -2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.716 8.913 -4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.850 8.626 -3.541 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.931 10.947 -4.497 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.381 11.574 -2.926 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.115 11.299 -3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.066 6.511 -4.502 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.532 6.657 -2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.380 6.949 -4.135 1.00 0.00 H new ATOM 26 N TRP A 3 5.649 8.544 0.384 1.00 0.00 N ATOM 27 CA TRP A 3 4.937 7.518 1.194 1.00 0.00 C ATOM 28 C TRP A 3 3.412 7.794 1.090 1.00 0.00 C ATOM 29 O TRP A 3 2.854 8.620 1.822 1.00 0.00 O ATOM 30 CB TRP A 3 5.446 7.497 2.666 1.00 0.00 C ATOM 31 CG TRP A 3 6.560 6.475 2.924 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.912 6.616 2.556 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.468 5.230 3.526 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.676 5.497 2.934 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.761 4.649 3.528 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.367 4.533 4.087 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.965 3.373 4.101 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.594 3.277 4.650 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.874 2.706 4.659 1.00 0.00 C ATOM 0 H TRP A 3 5.381 9.501 0.614 1.00 0.00 H new ATOM 0 HA TRP A 3 5.143 6.521 0.804 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.810 8.490 2.928 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.607 7.280 3.327 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.314 7.479 2.045 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.676 5.346 2.800 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.377 4.964 4.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.947 2.923 4.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.768 2.735 5.087 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.018 1.733 5.105 1.00 0.00 H new ATOM 50 N GLY A 4 2.759 7.082 0.162 1.00 0.00 N ATOM 51 CA GLY A 4 1.301 7.202 -0.067 1.00 0.00 C ATOM 52 C GLY A 4 0.789 5.941 -0.778 1.00 0.00 C ATOM 53 O GLY A 4 0.721 5.916 -2.010 1.00 0.00 O ATOM 0 H GLY A 4 3.218 6.408 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.782 7.333 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.088 8.084 -0.670 1.00 0.00 H new ATOM 57 N ASP A 5 0.442 4.903 0.007 1.00 0.00 N ATOM 58 CA ASP A 5 -0.049 3.606 -0.537 1.00 0.00 C ATOM 59 C ASP A 5 -1.198 3.069 0.361 1.00 0.00 C ATOM 60 O ASP A 5 -0.998 2.803 1.553 1.00 0.00 O ATOM 61 CB ASP A 5 1.100 2.559 -0.604 1.00 0.00 C ATOM 62 CG ASP A 5 2.190 2.819 -1.662 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.947 2.578 -2.847 1.00 0.00 O ATOM 0 H ASP A 5 0.490 4.930 1.025 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.419 3.772 -1.549 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.577 2.509 0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.662 1.580 -0.796 1.00 0.00 H new ATOM 68 N SER A 6 -2.394 2.884 -0.233 1.00 0.00 N ATOM 69 CA SER A 6 -3.591 2.360 0.469 1.00 0.00 C ATOM 70 C SER A 6 -3.665 0.808 0.338 1.00 0.00 C ATOM 71 O SER A 6 -4.364 0.259 -0.520 1.00 0.00 O ATOM 72 CB SER A 6 -4.860 3.108 -0.010 1.00 0.00 C ATOM 73 OG SER A 6 -5.125 2.921 -1.400 1.00 0.00 O ATOM 0 H SER A 6 -2.561 3.094 -1.217 1.00 0.00 H new ATOM 0 HA SER A 6 -3.517 2.556 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.718 2.764 0.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.746 4.173 0.193 1.00 0.00 H new ATOM 0 HG SER A 6 -4.991 1.979 -1.635 1.00 0.00 H new ATOM 79 N GLY A 7 -2.913 0.119 1.212 1.00 0.00 N ATOM 80 CA GLY A 7 -2.833 -1.360 1.230 1.00 0.00 C ATOM 81 C GLY A 7 -1.392 -1.790 1.552 1.00 0.00 C ATOM 82 O GLY A 7 -1.070 -2.050 2.715 1.00 0.00 O ATOM 0 H GLY A 7 -2.341 0.567 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.519 -1.763 1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.137 -1.763 0.264 1.00 0.00 H new ATOM 86 N LYS A 8 -0.531 -1.846 0.516 1.00 0.00 N ATOM 87 CA LYS A 8 0.897 -2.215 0.660 1.00 0.00 C ATOM 88 C LYS A 8 1.702 -0.950 1.094 1.00 0.00 C ATOM 89 O LYS A 8 2.171 -0.183 0.248 1.00 0.00 O ATOM 90 CB LYS A 8 1.380 -2.823 -0.689 1.00 0.00 C ATOM 91 CG LYS A 8 2.819 -3.405 -0.669 1.00 0.00 C ATOM 92 CD LYS A 8 3.693 -3.070 -1.898 1.00 0.00 C ATOM 93 CE LYS A 8 4.115 -1.588 -1.986 1.00 0.00 C ATOM 94 NZ LYS A 8 5.070 -1.360 -3.089 1.00 0.00 N ATOM 0 H LYS A 8 -0.803 -1.637 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 8 1.052 -2.968 1.432 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.689 -3.613 -0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.327 -2.052 -1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.326 -3.041 0.225 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.752 -4.489 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.589 -3.691 -1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.146 -3.335 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.232 -0.966 -2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.567 -1.281 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.332 -0.354 -3.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.922 -1.935 -2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.629 -1.630 -3.991 1.00 0.00 H new ATOM 108 N LEU A 9 1.878 -0.756 2.415 1.00 0.00 N ATOM 109 CA LEU A 9 2.591 0.421 2.983 1.00 0.00 C ATOM 110 C LEU A 9 4.147 0.295 3.005 1.00 0.00 C ATOM 111 O LEU A 9 4.776 0.135 4.054 1.00 0.00 O ATOM 112 CB LEU A 9 1.935 0.868 4.326 1.00 0.00 C ATOM 113 CG LEU A 9 1.998 -0.040 5.595 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.673 0.787 6.855 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.058 -1.262 5.541 1.00 0.00 C ATOM 0 H LEU A 9 1.534 -1.405 3.123 1.00 0.00 H new ATOM 0 HA LEU A 9 2.454 1.247 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.382 1.825 4.596 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.881 1.055 4.120 1.00 0.00 H new ATOM 0 HG LEU A 9 3.017 -0.426 5.631 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.720 0.144 7.734 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.398 1.595 6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.671 1.208 6.766 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.161 -1.841 6.459 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.027 -0.924 5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.321 -1.886 4.687 1.00 0.00 H new ATOM 127 N ILE A 10 4.753 0.384 1.808 1.00 0.00 N ATOM 128 CA ILE A 10 6.228 0.327 1.607 1.00 0.00 C ATOM 129 C ILE A 10 6.564 0.921 0.199 1.00 0.00 C ATOM 130 O ILE A 10 6.961 0.196 -0.719 1.00 0.00 O ATOM 131 CB ILE A 10 6.891 -1.061 1.967 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.447 -1.064 1.950 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.375 -2.275 1.156 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.104 -0.054 2.901 1.00 0.00 C ATOM 0 H ILE A 10 4.234 0.499 0.937 1.00 0.00 H new ATOM 0 HA ILE A 10 6.718 0.961 2.346 1.00 0.00 H new ATOM 0 HB ILE A 10 6.557 -1.186 2.997 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.797 -2.064 2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.785 -0.859 0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.894 -3.177 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.304 -2.394 1.320 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.563 -2.110 0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.188 -0.130 2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.790 0.955 2.634 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.801 -0.269 3.926 1.00 0.00 H new HETATM 146 N DAB A 11 6.399 2.252 0.030 1.00 0.00 N HETATM 147 CA DAB A 11 6.712 2.951 -1.258 1.00 0.00 C HETATM 148 C DAB A 11 8.218 3.348 -1.416 1.00 0.00 C HETATM 149 O DAB A 11 8.722 3.238 -2.538 1.00 0.00 O HETATM 150 CB DAB A 11 5.751 4.142 -1.556 1.00 0.00 C HETATM 151 CG DAB A 11 4.388 3.791 -2.193 1.00 0.00 C HETATM 152 ND DAB A 11 3.364 3.318 -1.238 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.005 4.672 -2.708 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.543 3.022 -2.949 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.587 3.246 -0.245 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.564 4.670 -0.621 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.267 4.838 -2.218 1.00 0.00 H new HETATM 0 HA DAB A 11 6.526 2.203 -2.029 1.00 0.00 H new ATOM 160 N THR A 12 8.929 3.816 -0.362 1.00 0.00 N ATOM 161 CA THR A 12 10.363 4.186 -0.434 1.00 0.00 C ATOM 162 C THR A 12 11.073 3.390 0.698 1.00 0.00 C ATOM 163 O THR A 12 10.998 3.757 1.876 1.00 0.00 O ATOM 164 CB THR A 12 10.578 5.729 -0.357 1.00 0.00 C ATOM 165 OG1 THR A 12 9.859 6.376 -1.400 1.00 0.00 O ATOM 166 CG2 THR A 12 12.048 6.164 -0.499 1.00 0.00 C ATOM 0 H THR A 12 8.523 3.948 0.564 1.00 0.00 H new ATOM 0 HA THR A 12 10.798 3.920 -1.397 1.00 0.00 H new ATOM 0 HB THR A 12 10.225 6.014 0.634 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.946 6.566 -1.099 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.114 7.250 -0.435 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.639 5.717 0.301 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.434 5.833 -1.463 1.00 0.00 H new ATOM 174 N THR A 13 11.768 2.296 0.328 1.00 0.00 N ATOM 175 CA THR A 13 12.499 1.431 1.296 1.00 0.00 C ATOM 176 C THR A 13 13.911 2.021 1.603 1.00 0.00 C ATOM 177 O THR A 13 14.778 2.081 0.725 1.00 0.00 O ATOM 178 CB THR A 13 12.490 -0.055 0.823 1.00 0.00 C ATOM 179 OG1 THR A 13 13.034 -0.878 1.849 1.00 0.00 O ATOM 180 CG2 THR A 13 13.224 -0.396 -0.490 1.00 0.00 C ATOM 0 H THR A 13 11.843 1.983 -0.640 1.00 0.00 H new ATOM 0 HA THR A 13 11.981 1.424 2.255 1.00 0.00 H new ATOM 0 HB THR A 13 11.437 -0.242 0.612 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.028 -1.813 1.556 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.133 -1.463 -0.691 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.781 0.167 -1.311 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.278 -0.133 -0.397 1.00 0.00 H new ATOM 188 N ALA A 14 14.116 2.466 2.858 1.00 0.00 N ATOM 189 CA ALA A 14 15.399 3.059 3.309 1.00 0.00 C ATOM 190 C ALA A 14 15.657 2.636 4.770 1.00 0.00 C ATOM 191 O ALA A 14 14.982 3.016 5.729 1.00 0.00 O ATOM 192 CB ALA A 14 15.356 4.592 3.155 1.00 0.00 C ATOM 193 OXT ALA A 14 16.723 1.783 4.882 1.00 0.00 O ATOM 0 H ALA A 14 13.404 2.427 3.587 1.00 0.00 H new ATOM 0 HA ALA A 14 16.222 2.695 2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.302 5.018 3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.192 4.848 2.108 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.543 4.996 3.759 1.00 0.00 H new TER 200 ALA A 14