USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 GLU CD :(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 65:sc= 0.474 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00496 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.815 5.666 8.253 1.00 0.00 C HETATM 2 O ACE A 1 -5.486 6.696 8.349 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.863 4.605 9.349 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.216 3.663 8.929 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.865 4.466 9.764 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.543 4.927 10.138 1.00 0.00 H new ATOM 7 N ILE A 2 -4.002 5.391 7.223 1.00 0.00 N ATOM 8 CA ILE A 2 -3.829 6.310 6.058 1.00 0.00 C ATOM 9 C ILE A 2 -3.622 5.450 4.766 1.00 0.00 C ATOM 10 O ILE A 2 -2.485 5.150 4.391 1.00 0.00 O ATOM 11 CB ILE A 2 -2.762 7.436 6.363 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.878 8.664 5.416 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.279 6.991 6.452 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.054 9.594 5.750 1.00 0.00 C ATOM 0 H ILE A 2 -3.446 4.538 7.161 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.727 6.897 5.866 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.043 7.721 7.377 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.951 9.235 5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.985 8.311 4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.652 7.856 6.665 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.167 6.256 7.249 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.975 6.547 5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.070 10.427 5.047 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.989 9.039 5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.938 9.977 6.764 1.00 0.00 H new ATOM 26 N TRP A 3 -4.725 5.043 4.093 1.00 0.00 N ATOM 27 CA TRP A 3 -4.659 4.217 2.847 1.00 0.00 C ATOM 28 C TRP A 3 -5.202 5.109 1.697 1.00 0.00 C ATOM 29 O TRP A 3 -6.417 5.284 1.552 1.00 0.00 O ATOM 30 CB TRP A 3 -5.428 2.870 3.009 1.00 0.00 C ATOM 31 CG TRP A 3 -5.150 1.797 1.944 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.206 0.755 2.077 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.780 1.568 0.728 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.211 -0.109 0.967 1.00 0.00 N ATOM 35 CE2 TRP A 3 -5.191 0.417 0.140 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.856 2.230 0.075 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.649 -0.058 -1.108 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.279 1.750 -1.164 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.683 0.626 -1.749 1.00 0.00 C ATOM 0 H TRP A 3 -5.675 5.270 4.387 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.637 3.914 2.621 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.186 2.453 3.987 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.497 3.084 3.009 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.556 0.635 2.931 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.629 -0.931 0.808 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.335 3.085 0.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.207 -0.935 -1.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.081 2.255 -1.682 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.029 0.283 -2.713 1.00 0.00 H new ATOM 50 N GLY A 4 -4.284 5.684 0.904 1.00 0.00 N ATOM 51 CA GLY A 4 -4.648 6.567 -0.233 1.00 0.00 C ATOM 52 C GLY A 4 -4.507 5.851 -1.586 1.00 0.00 C ATOM 53 O GLY A 4 -5.469 5.253 -2.075 1.00 0.00 O ATOM 0 H GLY A 4 -3.279 5.557 1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.675 6.911 -0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.012 7.452 -0.223 1.00 0.00 H new ATOM 57 N GLU A 5 -3.305 5.942 -2.176 1.00 0.00 N ATOM 58 CA GLU A 5 -2.989 5.299 -3.484 1.00 0.00 C ATOM 59 C GLU A 5 -2.008 4.140 -3.161 1.00 0.00 C ATOM 60 O GLU A 5 -0.808 4.363 -2.994 1.00 0.00 O ATOM 61 CB GLU A 5 -2.445 6.374 -4.476 1.00 0.00 C ATOM 62 CG GLU A 5 -2.213 5.978 -5.953 1.00 0.00 C ATOM 63 CD GLU A 5 -1.185 4.883 -6.301 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.591 3.876 -6.888 1.00 0.00 O ATOM 0 H GLU A 5 -2.522 6.457 -1.772 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.857 4.877 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.139 7.214 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.497 6.739 -4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.174 5.663 -6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.921 6.881 -6.489 1.00 0.00 H new ATOM 71 N SER A 6 -2.531 2.909 -3.035 1.00 0.00 N ATOM 72 CA SER A 6 -1.716 1.697 -2.724 1.00 0.00 C ATOM 73 C SER A 6 -2.488 0.383 -3.093 1.00 0.00 C ATOM 74 O SER A 6 -3.626 0.423 -3.581 1.00 0.00 O ATOM 75 CB SER A 6 -1.195 1.736 -1.258 1.00 0.00 C ATOM 76 OG SER A 6 -2.252 1.867 -0.315 1.00 0.00 O ATOM 0 H SER A 6 -3.526 2.714 -3.143 1.00 0.00 H new ATOM 0 HA SER A 6 -0.827 1.699 -3.354 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.635 0.825 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.502 2.569 -1.143 1.00 0.00 H new ATOM 0 HG SER A 6 -2.822 1.070 -0.349 1.00 0.00 H new ATOM 82 N GLY A 7 -1.864 -0.797 -2.891 1.00 0.00 N ATOM 83 CA GLY A 7 -2.505 -2.093 -3.216 1.00 0.00 C ATOM 84 C GLY A 7 -1.514 -3.268 -3.189 1.00 0.00 C ATOM 85 O GLY A 7 -1.506 -4.044 -2.230 1.00 0.00 O ATOM 0 H GLY A 7 -0.923 -0.881 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.309 -2.285 -2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.961 -2.030 -4.204 1.00 0.00 H new ATOM 89 N LYS A 8 -0.688 -3.390 -4.244 1.00 0.00 N ATOM 90 CA LYS A 8 0.318 -4.481 -4.372 1.00 0.00 C ATOM 91 C LYS A 8 1.530 -4.359 -3.393 1.00 0.00 C ATOM 92 O LYS A 8 1.736 -5.276 -2.593 1.00 0.00 O ATOM 93 CB LYS A 8 0.721 -4.601 -5.870 1.00 0.00 C ATOM 94 CG LYS A 8 1.572 -5.843 -6.221 1.00 0.00 C ATOM 95 CD LYS A 8 1.937 -5.919 -7.719 1.00 0.00 C ATOM 96 CE LYS A 8 2.765 -7.155 -8.121 1.00 0.00 C ATOM 97 NZ LYS A 8 4.153 -7.108 -7.620 1.00 0.00 N ATOM 0 H LYS A 8 -0.692 -2.743 -5.032 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.140 -5.417 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.186 -4.618 -6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.276 -3.707 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.488 -5.828 -5.630 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.025 -6.743 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.017 -5.910 -8.304 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.495 -5.022 -7.988 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.277 -8.052 -7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.780 -7.238 -9.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.660 -7.965 -7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.632 -6.269 -8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.146 -7.058 -6.581 1.00 0.00 H new ATOM 110 N LEU A 9 2.323 -3.266 -3.460 1.00 0.00 N ATOM 111 CA LEU A 9 3.507 -3.066 -2.577 1.00 0.00 C ATOM 112 C LEU A 9 3.352 -1.678 -1.887 1.00 0.00 C ATOM 113 O LEU A 9 2.627 -1.588 -0.890 1.00 0.00 O ATOM 114 CB LEU A 9 4.802 -3.380 -3.401 1.00 0.00 C ATOM 115 CG LEU A 9 6.091 -3.693 -2.590 1.00 0.00 C ATOM 116 CD1 LEU A 9 7.107 -4.467 -3.455 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.784 -2.460 -1.986 1.00 0.00 C ATOM 0 H LEU A 9 2.168 -2.502 -4.118 1.00 0.00 H new ATOM 0 HA LEU A 9 3.591 -3.757 -1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.594 -4.231 -4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.007 -2.528 -4.049 1.00 0.00 H new ATOM 0 HG LEU A 9 5.751 -4.302 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.001 -4.675 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.663 -5.406 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.376 -3.867 -4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.673 -2.774 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.072 -1.777 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.099 -1.954 -1.306 1.00 0.00 H new ATOM 129 N ILE A 10 4.004 -0.613 -2.395 1.00 0.00 N ATOM 130 CA ILE A 10 3.910 0.756 -1.807 1.00 0.00 C ATOM 131 C ILE A 10 3.986 1.828 -2.943 1.00 0.00 C ATOM 132 O ILE A 10 5.074 2.223 -3.372 1.00 0.00 O ATOM 133 CB ILE A 10 4.885 0.972 -0.579 1.00 0.00 C ATOM 134 CG1 ILE A 10 4.434 2.117 0.375 1.00 0.00 C ATOM 135 CG2 ILE A 10 6.389 1.172 -0.905 1.00 0.00 C ATOM 136 CD1 ILE A 10 3.224 1.774 1.255 1.00 0.00 C ATOM 0 H ILE A 10 4.607 -0.667 -3.216 1.00 0.00 H new ATOM 0 HA ILE A 10 2.932 0.884 -1.344 1.00 0.00 H new ATOM 0 HB ILE A 10 4.801 0.005 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.271 2.387 1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.195 2.997 -0.222 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.947 1.309 0.021 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.767 0.295 -1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.511 2.053 -1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.980 2.628 1.887 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.370 1.535 0.622 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.462 0.915 1.882 1.00 0.00 H new HETATM 148 N DAB A 11 2.820 2.286 -3.443 1.00 0.00 N HETATM 149 CA DAB A 11 2.744 3.336 -4.500 1.00 0.00 C HETATM 150 C DAB A 11 2.856 4.770 -3.888 1.00 0.00 C HETATM 151 O DAB A 11 3.741 5.523 -4.305 1.00 0.00 O HETATM 152 CB DAB A 11 1.493 3.064 -5.384 1.00 0.00 C HETATM 153 CG DAB A 11 1.163 4.119 -6.470 1.00 0.00 C HETATM 154 ND DAB A 11 0.123 5.085 -6.028 1.00 0.00 N HETATM 0 HG3 DAB A 11 2.071 4.662 -6.732 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.823 3.612 -7.373 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.627 2.101 -5.876 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.628 2.969 -4.728 1.00 0.00 H new HETATM 0 HA DAB A 11 3.602 3.287 -5.170 1.00 0.00 H new ATOM 162 N THR A 12 1.974 5.149 -2.940 1.00 0.00 N ATOM 163 CA THR A 12 1.990 6.478 -2.274 1.00 0.00 C ATOM 164 C THR A 12 2.024 6.219 -0.734 1.00 0.00 C ATOM 165 O THR A 12 3.069 6.438 -0.115 1.00 0.00 O ATOM 166 CB THR A 12 0.851 7.419 -2.763 1.00 0.00 C ATOM 167 OG1 THR A 12 0.911 7.566 -4.179 1.00 0.00 O ATOM 168 CG2 THR A 12 0.898 8.838 -2.169 1.00 0.00 C ATOM 0 H THR A 12 1.224 4.541 -2.610 1.00 0.00 H new ATOM 0 HA THR A 12 2.881 7.041 -2.551 1.00 0.00 H new ATOM 0 HB THR A 12 -0.068 6.939 -2.428 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.189 8.158 -4.477 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.069 9.425 -2.564 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.818 8.781 -1.083 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.841 9.314 -2.439 1.00 0.00 H new ATOM 176 N THR A 13 0.903 5.762 -0.124 1.00 0.00 N ATOM 177 CA THR A 13 0.818 5.479 1.336 1.00 0.00 C ATOM 178 C THR A 13 -0.258 4.379 1.608 1.00 0.00 C ATOM 179 O THR A 13 -1.380 4.452 1.095 1.00 0.00 O ATOM 180 CB THR A 13 0.611 6.779 2.176 1.00 0.00 C ATOM 181 OG1 THR A 13 0.795 6.477 3.553 1.00 0.00 O ATOM 182 CG2 THR A 13 -0.740 7.508 2.023 1.00 0.00 C ATOM 0 H THR A 13 0.034 5.579 -0.625 1.00 0.00 H new ATOM 0 HA THR A 13 1.775 5.080 1.672 1.00 0.00 H new ATOM 0 HB THR A 13 1.352 7.470 1.776 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.668 7.290 4.086 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.751 8.392 2.660 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.876 7.808 0.984 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.549 6.840 2.317 1.00 0.00 H new ATOM 190 N ALA A 14 0.098 3.380 2.440 1.00 0.00 N ATOM 191 CA ALA A 14 -0.804 2.256 2.809 1.00 0.00 C ATOM 192 C ALA A 14 -1.175 2.267 4.309 1.00 0.00 C ATOM 193 O ALA A 14 -2.337 2.212 4.709 1.00 0.00 O ATOM 194 CB ALA A 14 -0.155 0.917 2.411 1.00 0.00 C ATOM 195 OXT ALA A 14 -0.081 2.316 5.140 1.00 0.00 O ATOM 0 H ALA A 14 1.017 3.324 2.878 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.737 2.382 2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.819 0.096 2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.018 0.902 1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.795 0.804 2.933 1.00 0.00 H new TER 202 ALA A 14