USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 Single : A 6 SER OG : rot -100:sc= 1.26 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 -4.506 -2.698 0.447 1.00 0.00 C HETATM 2 O ACE A 1 -5.099 -2.300 -0.558 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.538 -4.177 0.821 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.522 -4.571 0.835 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.985 -4.293 1.808 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.130 -4.725 0.088 1.00 0.00 H new ATOM 7 N ILE A 2 -3.823 -1.898 1.278 1.00 0.00 N ATOM 8 CA ILE A 2 -3.691 -0.430 1.065 1.00 0.00 C ATOM 9 C ILE A 2 -2.302 0.029 1.617 1.00 0.00 C ATOM 10 O ILE A 2 -2.120 0.123 2.835 1.00 0.00 O ATOM 11 CB ILE A 2 -4.951 0.358 1.604 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.112 1.762 0.956 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.089 0.477 3.145 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.708 1.716 -0.459 1.00 0.00 C ATOM 0 H ILE A 2 -3.346 -2.236 2.114 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.694 -0.184 0.003 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.767 -0.291 1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.750 2.376 1.591 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.138 2.250 0.916 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.991 1.038 3.387 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.153 -0.519 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.220 0.996 3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.793 2.729 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.059 1.129 -1.108 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.696 1.257 -0.423 1.00 0.00 H new ATOM 26 N TRP A 3 -1.316 0.289 0.731 1.00 0.00 N ATOM 27 CA TRP A 3 0.043 0.746 1.150 1.00 0.00 C ATOM 28 C TRP A 3 0.360 2.045 0.361 1.00 0.00 C ATOM 29 O TRP A 3 0.930 2.013 -0.737 1.00 0.00 O ATOM 30 CB TRP A 3 1.156 -0.316 0.947 1.00 0.00 C ATOM 31 CG TRP A 3 0.965 -1.669 1.638 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.551 -2.096 2.844 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.288 -2.764 1.142 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.262 -3.450 3.110 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.484 -3.846 2.032 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.474 -2.927 -0.038 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.062 -5.117 1.728 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.002 -4.187 -0.320 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.797 -5.268 0.549 1.00 0.00 C ATOM 0 H TRP A 3 -1.427 0.193 -0.278 1.00 0.00 H new ATOM 0 HA TRP A 3 0.029 0.926 2.225 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.261 -0.495 -0.123 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.097 0.111 1.293 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.148 -1.465 3.486 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.557 -4.009 3.910 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.643 -2.095 -0.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.087 -5.954 2.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.578 -4.332 -1.222 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.214 -6.233 0.303 1.00 0.00 H new ATOM 50 N GLY A 4 -0.048 3.186 0.936 1.00 0.00 N ATOM 51 CA GLY A 4 0.179 4.519 0.316 1.00 0.00 C ATOM 52 C GLY A 4 -0.963 5.051 -0.578 1.00 0.00 C ATOM 53 O GLY A 4 -1.545 6.087 -0.250 1.00 0.00 O ATOM 0 H GLY A 4 -0.538 3.222 1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.359 5.242 1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.089 4.470 -0.282 1.00 0.00 H new ATOM 57 N GLU A 5 -1.256 4.369 -1.707 1.00 0.00 N ATOM 58 CA GLU A 5 -2.331 4.795 -2.663 1.00 0.00 C ATOM 59 C GLU A 5 -3.307 3.682 -3.164 1.00 0.00 C ATOM 60 O GLU A 5 -4.479 3.986 -3.406 1.00 0.00 O ATOM 61 CB GLU A 5 -1.769 5.788 -3.744 1.00 0.00 C ATOM 62 CG GLU A 5 -1.717 5.427 -5.254 1.00 0.00 C ATOM 63 CD GLU A 5 -0.807 4.265 -5.695 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.321 3.249 -6.165 1.00 0.00 O ATOM 0 H GLU A 5 -0.769 3.518 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.044 5.373 -2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.353 6.704 -3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.750 6.032 -3.445 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.732 5.195 -5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.406 6.318 -5.799 1.00 0.00 H new ATOM 71 N SER A 6 -2.850 2.429 -3.343 1.00 0.00 N ATOM 72 CA SER A 6 -3.706 1.293 -3.804 1.00 0.00 C ATOM 73 C SER A 6 -3.173 -0.069 -3.237 1.00 0.00 C ATOM 74 O SER A 6 -2.393 -0.098 -2.276 1.00 0.00 O ATOM 75 CB SER A 6 -3.890 1.348 -5.352 1.00 0.00 C ATOM 76 OG SER A 6 -2.709 0.956 -6.046 1.00 0.00 O ATOM 0 H SER A 6 -1.879 2.164 -3.175 1.00 0.00 H new ATOM 0 HA SER A 6 -4.712 1.386 -3.395 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.714 0.696 -5.642 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.165 2.360 -5.648 1.00 0.00 H new ATOM 0 HG SER A 6 -2.225 1.754 -6.346 1.00 0.00 H new ATOM 82 N GLY A 7 -3.616 -1.211 -3.809 1.00 0.00 N ATOM 83 CA GLY A 7 -3.160 -2.558 -3.375 1.00 0.00 C ATOM 84 C GLY A 7 -1.829 -3.006 -4.023 1.00 0.00 C ATOM 85 O GLY A 7 -1.797 -3.935 -4.832 1.00 0.00 O ATOM 0 H GLY A 7 -4.290 -1.230 -4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.044 -2.560 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.933 -3.288 -3.615 1.00 0.00 H new ATOM 89 N LYS A 8 -0.742 -2.326 -3.630 1.00 0.00 N ATOM 90 CA LYS A 8 0.635 -2.577 -4.117 1.00 0.00 C ATOM 91 C LYS A 8 1.566 -2.139 -2.953 1.00 0.00 C ATOM 92 O LYS A 8 1.507 -0.986 -2.510 1.00 0.00 O ATOM 93 CB LYS A 8 0.901 -1.779 -5.425 1.00 0.00 C ATOM 94 CG LYS A 8 2.268 -2.062 -6.093 1.00 0.00 C ATOM 95 CD LYS A 8 2.558 -1.227 -7.357 1.00 0.00 C ATOM 96 CE LYS A 8 1.700 -1.597 -8.582 1.00 0.00 C ATOM 97 NZ LYS A 8 2.081 -0.791 -9.757 1.00 0.00 N ATOM 0 H LYS A 8 -0.790 -1.568 -2.949 1.00 0.00 H new ATOM 0 HA LYS A 8 0.807 -3.622 -4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.110 -2.006 -6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.835 -0.714 -5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.057 -1.877 -5.364 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.316 -3.119 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.401 -0.174 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.610 -1.342 -7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.821 -2.656 -8.809 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.646 -1.438 -8.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.489 -1.059 -10.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.943 0.218 -9.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.081 -0.963 -9.986 1.00 0.00 H new ATOM 110 N LEU A 9 2.448 -3.048 -2.493 1.00 0.00 N ATOM 111 CA LEU A 9 3.395 -2.782 -1.364 1.00 0.00 C ATOM 112 C LEU A 9 4.299 -1.503 -1.387 1.00 0.00 C ATOM 113 O LEU A 9 4.668 -1.029 -0.309 1.00 0.00 O ATOM 114 CB LEU A 9 4.138 -4.092 -0.968 1.00 0.00 C ATOM 115 CG LEU A 9 5.093 -4.778 -1.992 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.480 -4.112 -2.079 1.00 0.00 C ATOM 117 CD2 LEU A 9 5.276 -6.269 -1.645 1.00 0.00 C ATOM 0 H LEU A 9 2.533 -3.986 -2.884 1.00 0.00 H new ATOM 0 HA LEU A 9 2.734 -2.465 -0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.721 -3.878 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.381 -4.824 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 9 4.614 -4.666 -2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.092 -4.640 -2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.366 -3.072 -2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.965 -4.152 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.945 -6.732 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.703 -6.360 -0.646 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.309 -6.770 -1.673 1.00 0.00 H new ATOM 129 N ILE A 10 4.645 -0.957 -2.571 1.00 0.00 N ATOM 130 CA ILE A 10 5.473 0.283 -2.688 1.00 0.00 C ATOM 131 C ILE A 10 4.831 1.269 -3.719 1.00 0.00 C ATOM 132 O ILE A 10 5.196 1.268 -4.899 1.00 0.00 O ATOM 133 CB ILE A 10 7.016 -0.020 -2.856 1.00 0.00 C ATOM 134 CG1 ILE A 10 7.929 1.215 -2.602 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.464 -0.679 -4.189 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.944 1.731 -1.155 1.00 0.00 C ATOM 0 H ILE A 10 4.367 -1.351 -3.470 1.00 0.00 H new ATOM 0 HA ILE A 10 5.457 0.821 -1.740 1.00 0.00 H new ATOM 0 HB ILE A 10 7.150 -0.766 -2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.948 0.958 -2.890 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.607 2.025 -3.256 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.543 -0.832 -4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.963 -1.640 -4.306 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.201 -0.028 -5.023 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.609 2.592 -1.083 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.936 2.026 -0.863 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.298 0.942 -0.491 1.00 0.00 H new HETATM 148 N DAB A 11 3.859 2.107 -3.282 1.00 0.00 N HETATM 149 CA DAB A 11 3.203 3.113 -4.155 1.00 0.00 C HETATM 150 C DAB A 11 2.684 4.230 -3.216 1.00 0.00 C HETATM 151 O DAB A 11 1.574 4.122 -2.690 1.00 0.00 O HETATM 152 CB DAB A 11 2.085 2.493 -5.047 1.00 0.00 C HETATM 153 CG DAB A 11 1.488 3.428 -6.131 1.00 0.00 C HETATM 154 ND DAB A 11 0.522 4.435 -5.617 1.00 0.00 N HETATM 0 HG3 DAB A 11 2.304 3.949 -6.632 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.990 2.818 -6.884 1.00 0.00 H new HETATM 0 HB3 DAB A 11 2.489 1.609 -5.540 1.00 0.00 H new HETATM 0 HB2 DAB A 11 1.276 2.156 -4.400 1.00 0.00 H new HETATM 0 HA DAB A 11 3.910 3.523 -4.876 1.00 0.00 H new HETATM 0 H DAB A 11 3.890 2.250 -2.273 1.00 0.00 H new ATOM 162 N THR A 12 3.480 5.294 -3.010 1.00 0.00 N ATOM 163 CA THR A 12 3.078 6.439 -2.142 1.00 0.00 C ATOM 164 C THR A 12 2.890 7.676 -3.065 1.00 0.00 C ATOM 165 O THR A 12 3.863 8.306 -3.490 1.00 0.00 O ATOM 166 CB THR A 12 4.089 6.650 -0.973 1.00 0.00 C ATOM 167 OG1 THR A 12 4.225 5.444 -0.225 1.00 0.00 O ATOM 168 CG2 THR A 12 3.667 7.742 0.027 1.00 0.00 C ATOM 0 H THR A 12 4.405 5.394 -3.427 1.00 0.00 H new ATOM 0 HA THR A 12 2.132 6.245 -1.636 1.00 0.00 H new ATOM 0 HB THR A 12 5.020 6.956 -1.451 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.862 5.583 0.506 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.420 7.829 0.810 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.572 8.695 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.709 7.476 0.474 1.00 0.00 H new ATOM 176 N THR A 13 1.619 7.996 -3.371 1.00 0.00 N ATOM 177 CA THR A 13 1.250 9.146 -4.242 1.00 0.00 C ATOM 178 C THR A 13 0.001 9.808 -3.590 1.00 0.00 C ATOM 179 O THR A 13 -1.094 9.233 -3.595 1.00 0.00 O ATOM 180 CB THR A 13 1.005 8.685 -5.713 1.00 0.00 C ATOM 181 OG1 THR A 13 2.140 7.988 -6.219 1.00 0.00 O ATOM 182 CG2 THR A 13 0.718 9.837 -6.692 1.00 0.00 C ATOM 0 H THR A 13 0.815 7.471 -3.026 1.00 0.00 H new ATOM 0 HA THR A 13 2.057 9.875 -4.312 1.00 0.00 H new ATOM 0 HB THR A 13 0.123 8.047 -5.657 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.966 7.706 -7.141 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.559 9.434 -7.692 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.175 10.373 -6.371 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.566 10.521 -6.707 1.00 0.00 H new ATOM 190 N ALA A 14 0.173 11.028 -3.046 1.00 0.00 N ATOM 191 CA ALA A 14 -0.922 11.781 -2.388 1.00 0.00 C ATOM 192 C ALA A 14 -1.725 12.600 -3.427 1.00 0.00 C ATOM 193 O ALA A 14 -1.476 13.768 -3.734 1.00 0.00 O ATOM 194 CB ALA A 14 -0.314 12.652 -1.273 1.00 0.00 C ATOM 195 OXT ALA A 14 -2.741 11.866 -3.983 1.00 0.00 O ATOM 0 H ALA A 14 1.067 11.520 -3.048 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.638 11.097 -1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.106 13.214 -0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.188 12.014 -0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.407 13.346 -1.706 1.00 0.00 H new TER 202 ALA A 14