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 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 -3.610 16.516 1.020 1.00 0.00 C HETATM 2 O ACE A 1 -4.580 16.815 0.320 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.282 17.320 2.274 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.315 16.665 3.145 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.285 17.750 2.180 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.012 18.121 2.394 1.00 0.00 H new ATOM 7 N ILE A 2 -2.775 15.501 0.752 1.00 0.00 N ATOM 8 CA ILE A 2 -2.938 14.605 -0.427 1.00 0.00 C ATOM 9 C ILE A 2 -2.439 13.177 -0.032 1.00 0.00 C ATOM 10 O ILE A 2 -1.234 12.915 -0.041 1.00 0.00 O ATOM 11 CB ILE A 2 -2.316 15.237 -1.736 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.886 14.621 -3.045 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.768 15.284 -1.821 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.302 15.108 -3.396 1.00 0.00 C ATOM 0 H ILE A 2 -1.970 15.270 1.335 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.987 14.493 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.638 16.274 -1.643 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.215 14.860 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.899 13.535 -2.949 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.469 15.739 -2.765 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.376 15.875 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.370 14.271 -1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.631 14.634 -4.321 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.987 14.845 -2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.293 16.190 -3.526 1.00 0.00 H new ATOM 26 N TRP A 3 -3.359 12.261 0.350 1.00 0.00 N ATOM 27 CA TRP A 3 -2.997 10.871 0.737 1.00 0.00 C ATOM 28 C TRP A 3 -4.178 9.933 0.358 1.00 0.00 C ATOM 29 O TRP A 3 -5.240 9.967 0.991 1.00 0.00 O ATOM 30 CB TRP A 3 -2.613 10.770 2.242 1.00 0.00 C ATOM 31 CG TRP A 3 -1.884 9.474 2.623 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.492 9.272 2.530 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.406 8.264 3.057 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.128 7.957 2.865 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.331 7.347 3.182 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.734 7.858 3.356 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.578 6.013 3.582 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.951 6.537 3.749 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.891 5.627 3.858 1.00 0.00 C ATOM 0 H TRP A 3 -4.359 12.457 0.400 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.107 10.557 0.192 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.980 11.619 2.501 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.519 10.853 2.842 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.211 10.037 2.236 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.806 7.546 2.873 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.556 8.555 3.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.766 5.306 3.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.955 6.209 3.974 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.093 4.610 4.161 1.00 0.00 H new ATOM 50 N GLY A 4 -3.977 9.097 -0.671 1.00 0.00 N ATOM 51 CA GLY A 4 -5.012 8.142 -1.126 1.00 0.00 C ATOM 52 C GLY A 4 -4.536 7.311 -2.327 1.00 0.00 C ATOM 53 O GLY A 4 -4.938 7.583 -3.461 1.00 0.00 O ATOM 0 H GLY A 4 -3.110 9.059 -1.207 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.277 7.475 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.916 8.688 -1.397 1.00 0.00 H new ATOM 57 N GLU A 5 -3.683 6.302 -2.070 1.00 0.00 N ATOM 58 CA GLU A 5 -3.130 5.416 -3.130 1.00 0.00 C ATOM 59 C GLU A 5 -2.619 4.112 -2.450 1.00 0.00 C ATOM 60 O GLU A 5 -1.788 4.174 -1.538 1.00 0.00 O ATOM 61 CB GLU A 5 -1.982 6.130 -3.919 1.00 0.00 C ATOM 62 CG GLU A 5 -1.755 5.716 -5.395 1.00 0.00 C ATOM 63 CD GLU A 5 -1.412 4.240 -5.669 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.287 3.469 -6.072 1.00 0.00 O ATOM 0 H GLU A 5 -3.355 6.073 -1.132 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.907 5.175 -3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.177 7.202 -3.898 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.050 5.965 -3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.656 5.963 -5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.949 6.330 -5.798 1.00 0.00 H new ATOM 71 N SER A 6 -3.130 2.942 -2.877 1.00 0.00 N ATOM 72 CA SER A 6 -2.703 1.613 -2.342 1.00 0.00 C ATOM 73 C SER A 6 -2.800 0.515 -3.459 1.00 0.00 C ATOM 74 O SER A 6 -3.392 0.743 -4.523 1.00 0.00 O ATOM 75 CB SER A 6 -3.488 1.246 -1.053 1.00 0.00 C ATOM 76 OG SER A 6 -4.885 1.108 -1.299 1.00 0.00 O ATOM 0 H SER A 6 -3.848 2.879 -3.599 1.00 0.00 H new ATOM 0 HA SER A 6 -1.655 1.671 -2.047 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.098 0.314 -0.644 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.327 2.016 -0.299 1.00 0.00 H new ATOM 0 HG SER A 6 -5.343 0.875 -0.464 1.00 0.00 H new ATOM 82 N GLY A 7 -2.218 -0.688 -3.245 1.00 0.00 N ATOM 83 CA GLY A 7 -2.275 -1.764 -4.260 1.00 0.00 C ATOM 84 C GLY A 7 -1.535 -3.038 -3.820 1.00 0.00 C ATOM 85 O GLY A 7 -2.090 -3.835 -3.059 1.00 0.00 O ATOM 0 H GLY A 7 -1.712 -0.935 -2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.317 -2.008 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.842 -1.401 -5.192 1.00 0.00 H new ATOM 89 N LYS A 8 -0.294 -3.222 -4.306 1.00 0.00 N ATOM 90 CA LYS A 8 0.533 -4.420 -3.980 1.00 0.00 C ATOM 91 C LYS A 8 1.435 -4.194 -2.730 1.00 0.00 C ATOM 92 O LYS A 8 1.186 -4.824 -1.697 1.00 0.00 O ATOM 93 CB LYS A 8 1.325 -4.904 -5.233 1.00 0.00 C ATOM 94 CG LYS A 8 0.505 -5.400 -6.450 1.00 0.00 C ATOM 95 CD LYS A 8 -0.289 -6.701 -6.211 1.00 0.00 C ATOM 96 CE LYS A 8 -1.022 -7.183 -7.475 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.774 -8.423 -7.215 1.00 0.00 N ATOM 0 H LYS A 8 0.168 -2.559 -4.929 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.142 -5.229 -3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.960 -4.083 -5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.986 -5.712 -4.921 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.192 -4.615 -6.745 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.184 -5.555 -7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.392 -7.481 -5.870 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.014 -6.539 -5.413 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.704 -6.407 -7.821 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.301 -7.353 -8.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.258 -8.724 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.118 -9.169 -6.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.478 -8.252 -6.469 1.00 0.00 H new ATOM 110 N LEU A 9 2.466 -3.326 -2.811 1.00 0.00 N ATOM 111 CA LEU A 9 3.391 -3.051 -1.675 1.00 0.00 C ATOM 112 C LEU A 9 3.861 -1.566 -1.686 1.00 0.00 C ATOM 113 O LEU A 9 3.518 -0.829 -0.756 1.00 0.00 O ATOM 114 CB LEU A 9 4.548 -4.100 -1.651 1.00 0.00 C ATOM 115 CG LEU A 9 5.535 -4.043 -0.451 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.866 -4.377 0.898 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.729 -4.988 -0.688 1.00 0.00 C ATOM 0 H LEU A 9 2.685 -2.797 -3.655 1.00 0.00 H new ATOM 0 HA LEU A 9 2.862 -3.173 -0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.103 -5.095 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.125 -3.987 -2.569 1.00 0.00 H new ATOM 0 HG LEU A 9 5.884 -3.012 -0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.607 -4.320 1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.066 -3.663 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.452 -5.384 0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.409 -4.935 0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.367 -6.010 -0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.256 -4.688 -1.594 1.00 0.00 H new ATOM 129 N ILE A 10 4.639 -1.134 -2.706 1.00 0.00 N ATOM 130 CA ILE A 10 5.150 0.274 -2.802 1.00 0.00 C ATOM 131 C ILE A 10 4.236 1.172 -3.698 1.00 0.00 C ATOM 132 O ILE A 10 4.531 1.422 -4.870 1.00 0.00 O ATOM 133 CB ILE A 10 6.709 0.381 -3.055 1.00 0.00 C ATOM 134 CG1 ILE A 10 7.314 1.773 -2.689 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.231 0.025 -4.478 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.273 2.171 -1.205 1.00 0.00 C ATOM 0 H ILE A 10 4.932 -1.732 -3.479 1.00 0.00 H new ATOM 0 HA ILE A 10 5.061 0.714 -1.809 1.00 0.00 H new ATOM 0 HB ILE A 10 7.052 -0.398 -2.375 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.353 1.790 -3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.786 2.536 -3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.314 0.142 -4.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.971 -1.007 -4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.774 0.690 -5.210 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.722 3.156 -1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.238 2.198 -0.864 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.830 1.441 -0.617 1.00 0.00 H new HETATM 148 N DAB A 11 3.113 1.651 -3.125 1.00 0.00 N HETATM 149 CA DAB A 11 2.166 2.556 -3.821 1.00 0.00 C HETATM 150 C DAB A 11 1.621 3.495 -2.710 1.00 0.00 C HETATM 151 O DAB A 11 0.751 3.095 -1.929 1.00 0.00 O HETATM 152 CB DAB A 11 1.041 1.789 -4.581 1.00 0.00 C HETATM 153 CG DAB A 11 0.389 2.527 -5.776 1.00 0.00 C HETATM 154 ND DAB A 11 -0.138 3.879 -5.464 1.00 0.00 N HETATM 0 HG3 DAB A 11 1.125 2.616 -6.575 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -0.427 1.915 -6.161 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.455 0.849 -4.945 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.257 1.537 -3.867 1.00 0.00 H new HETATM 0 HA DAB A 11 2.659 3.121 -4.612 1.00 0.00 H new HETATM 0 H DAB A 11 3.268 1.749 -2.122 1.00 0.00 H new ATOM 162 N THR A 12 2.156 4.728 -2.625 1.00 0.00 N ATOM 163 CA THR A 12 1.729 5.726 -1.603 1.00 0.00 C ATOM 164 C THR A 12 1.949 7.173 -2.141 1.00 0.00 C ATOM 165 O THR A 12 3.028 7.511 -2.642 1.00 0.00 O ATOM 166 CB THR A 12 2.394 5.468 -0.213 1.00 0.00 C ATOM 167 OG1 THR A 12 1.828 6.342 0.757 1.00 0.00 O ATOM 168 CG2 THR A 12 3.927 5.602 -0.129 1.00 0.00 C ATOM 0 H THR A 12 2.888 5.066 -3.250 1.00 0.00 H new ATOM 0 HA THR A 12 0.660 5.609 -1.427 1.00 0.00 H new ATOM 0 HB THR A 12 2.186 4.415 -0.026 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.245 6.178 1.628 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.255 5.397 0.890 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.392 4.890 -0.810 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.220 6.614 -0.407 1.00 0.00 H new ATOM 176 N THR A 13 0.912 8.024 -2.017 1.00 0.00 N ATOM 177 CA THR A 13 0.961 9.448 -2.459 1.00 0.00 C ATOM 178 C THR A 13 1.204 10.314 -1.190 1.00 0.00 C ATOM 179 O THR A 13 0.331 10.409 -0.323 1.00 0.00 O ATOM 180 CB THR A 13 -0.347 9.806 -3.227 1.00 0.00 C ATOM 181 OG1 THR A 13 -0.417 9.033 -4.421 1.00 0.00 O ATOM 182 CG2 THR A 13 -0.471 11.281 -3.655 1.00 0.00 C ATOM 0 H THR A 13 0.016 7.754 -1.610 1.00 0.00 H new ATOM 0 HA THR A 13 1.773 9.639 -3.161 1.00 0.00 H new ATOM 0 HB THR A 13 -1.151 9.597 -2.521 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.239 9.254 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.414 11.429 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.444 11.920 -2.772 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.357 11.539 -4.315 1.00 0.00 H new ATOM 190 N ALA A 14 2.385 10.952 -1.099 1.00 0.00 N ATOM 191 CA ALA A 14 2.749 11.810 0.058 1.00 0.00 C ATOM 192 C ALA A 14 2.190 13.244 -0.086 1.00 0.00 C ATOM 193 O ALA A 14 2.377 13.965 -1.068 1.00 0.00 O ATOM 194 CB ALA A 14 4.282 11.824 0.192 1.00 0.00 C ATOM 195 OXT ALA A 14 1.460 13.626 1.009 1.00 0.00 O ATOM 0 H ALA A 14 3.111 10.893 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 14 2.301 11.396 0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.568 12.450 1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.642 10.808 0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.723 12.224 -0.721 1.00 0.00 H new TER 202 ALA A 14