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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 43:sc= 0.143 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.547 5.796 7.732 1.00 0.00 C HETATM 2 O ACE A 1 -0.325 5.743 7.891 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.470 6.085 8.911 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.038 6.994 8.714 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.157 5.250 9.048 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.875 6.218 9.815 1.00 0.00 H new ATOM 7 N ILE A 2 -2.156 5.627 6.550 1.00 0.00 N ATOM 8 CA ILE A 2 -1.422 5.332 5.288 1.00 0.00 C ATOM 9 C ILE A 2 -0.772 6.620 4.675 1.00 0.00 C ATOM 10 O ILE A 2 -1.456 7.495 4.143 1.00 0.00 O ATOM 11 CB ILE A 2 -2.273 4.480 4.262 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.778 4.835 4.049 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.193 2.969 4.600 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.077 6.231 3.495 1.00 0.00 C ATOM 0 H ILE A 2 -3.167 5.688 6.430 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.588 4.680 5.548 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.791 4.749 3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.210 4.099 3.371 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.292 4.729 5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.786 2.403 3.881 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.155 2.640 4.553 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.582 2.800 5.604 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.155 6.358 3.391 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.687 6.985 4.178 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.603 6.345 2.520 1.00 0.00 H new ATOM 26 N TRP A 3 0.569 6.737 4.763 1.00 0.00 N ATOM 27 CA TRP A 3 1.333 7.901 4.205 1.00 0.00 C ATOM 28 C TRP A 3 1.538 7.968 2.652 1.00 0.00 C ATOM 29 O TRP A 3 2.071 8.969 2.162 1.00 0.00 O ATOM 30 CB TRP A 3 2.668 8.101 4.990 1.00 0.00 C ATOM 31 CG TRP A 3 3.644 6.913 5.129 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.817 6.168 6.316 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.497 6.329 4.202 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.746 5.124 6.154 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.146 5.235 4.833 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.762 6.625 2.840 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.040 4.419 4.103 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.651 5.808 2.141 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.279 4.720 2.762 1.00 0.00 C ATOM 0 H TRP A 3 1.160 6.040 5.216 1.00 0.00 H new ATOM 0 HA TRP A 3 0.666 8.748 4.367 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.210 8.917 4.513 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.411 8.434 5.996 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.297 6.375 7.240 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.054 4.443 6.849 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.286 7.464 2.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.528 3.579 4.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.859 6.018 1.102 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.960 4.104 2.193 1.00 0.00 H new ATOM 50 N GLY A 4 1.119 6.948 1.886 1.00 0.00 N ATOM 51 CA GLY A 4 1.272 6.924 0.415 1.00 0.00 C ATOM 52 C GLY A 4 0.404 5.832 -0.232 1.00 0.00 C ATOM 53 O GLY A 4 -0.647 6.135 -0.802 1.00 0.00 O ATOM 0 H GLY A 4 0.665 6.116 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.998 7.896 0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.318 6.754 0.161 1.00 0.00 H new ATOM 57 N ASP A 5 0.849 4.568 -0.133 1.00 0.00 N ATOM 58 CA ASP A 5 0.127 3.404 -0.717 1.00 0.00 C ATOM 59 C ASP A 5 -1.006 2.922 0.239 1.00 0.00 C ATOM 60 O ASP A 5 -0.748 2.550 1.389 1.00 0.00 O ATOM 61 CB ASP A 5 1.113 2.238 -1.008 1.00 0.00 C ATOM 62 CG ASP A 5 2.218 2.519 -2.046 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.967 2.429 -3.250 1.00 0.00 O ATOM 0 H ASP A 5 1.712 4.316 0.349 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.324 3.723 -1.657 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.590 1.951 -0.071 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.535 1.378 -1.348 1.00 0.00 H new ATOM 68 N SER A 6 -2.257 2.916 -0.263 1.00 0.00 N ATOM 69 CA SER A 6 -3.449 2.488 0.506 1.00 0.00 C ATOM 70 C SER A 6 -3.659 0.949 0.384 1.00 0.00 C ATOM 71 O SER A 6 -4.429 0.455 -0.447 1.00 0.00 O ATOM 72 CB SER A 6 -4.679 3.309 0.055 1.00 0.00 C ATOM 73 OG SER A 6 -4.521 4.692 0.366 1.00 0.00 O ATOM 0 H SER A 6 -2.473 3.208 -1.216 1.00 0.00 H new ATOM 0 HA SER A 6 -3.299 2.688 1.567 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.825 3.190 -1.019 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.575 2.924 0.543 1.00 0.00 H new ATOM 0 HG SER A 6 -5.313 5.187 0.068 1.00 0.00 H new ATOM 79 N GLY A 7 -2.941 0.213 1.243 1.00 0.00 N ATOM 80 CA GLY A 7 -2.972 -1.266 1.285 1.00 0.00 C ATOM 81 C GLY A 7 -1.587 -1.755 1.734 1.00 0.00 C ATOM 82 O GLY A 7 -1.332 -1.863 2.938 1.00 0.00 O ATOM 0 H GLY A 7 -2.316 0.625 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.741 -1.612 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.220 -1.670 0.304 1.00 0.00 H new ATOM 86 N LYS A 8 -0.694 -2.030 0.764 1.00 0.00 N ATOM 87 CA LYS A 8 0.696 -2.471 1.037 1.00 0.00 C ATOM 88 C LYS A 8 1.558 -1.180 1.157 1.00 0.00 C ATOM 89 O LYS A 8 2.008 -0.626 0.147 1.00 0.00 O ATOM 90 CB LYS A 8 1.215 -3.433 -0.066 1.00 0.00 C ATOM 91 CG LYS A 8 0.536 -4.824 -0.099 1.00 0.00 C ATOM 92 CD LYS A 8 1.122 -5.807 -1.136 1.00 0.00 C ATOM 93 CE LYS A 8 0.813 -5.450 -2.603 1.00 0.00 C ATOM 94 NZ LYS A 8 1.361 -6.469 -3.523 1.00 0.00 N ATOM 0 H LYS A 8 -0.911 -1.954 -0.230 1.00 0.00 H new ATOM 0 HA LYS A 8 0.752 -3.045 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.077 -2.956 -1.036 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.287 -3.573 0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.613 -5.274 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.526 -4.690 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.203 -5.850 -1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.736 -6.805 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.265 -5.371 -2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.237 -4.475 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.140 -6.206 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.393 -6.525 -3.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.937 -7.394 -3.309 1.00 0.00 H new ATOM 108 N LEU A 9 1.778 -0.714 2.402 1.00 0.00 N ATOM 109 CA LEU A 9 2.538 0.534 2.690 1.00 0.00 C ATOM 110 C LEU A 9 4.084 0.327 2.683 1.00 0.00 C ATOM 111 O LEU A 9 4.735 0.271 3.731 1.00 0.00 O ATOM 112 CB LEU A 9 1.951 1.106 4.014 1.00 0.00 C ATOM 113 CG LEU A 9 2.373 2.545 4.418 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.874 3.618 3.429 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.868 2.857 5.841 1.00 0.00 C ATOM 0 H LEU A 9 1.438 -1.186 3.240 1.00 0.00 H new ATOM 0 HA LEU A 9 2.411 1.269 1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.864 1.082 3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.229 0.433 4.825 1.00 0.00 H new ATOM 0 HG LEU A 9 3.462 2.579 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.200 4.602 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.283 3.418 2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.785 3.593 3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.167 3.868 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.781 2.780 5.866 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.299 2.144 6.544 1.00 0.00 H new ATOM 127 N ILE A 10 4.648 0.233 1.466 1.00 0.00 N ATOM 128 CA ILE A 10 6.110 0.023 1.237 1.00 0.00 C ATOM 129 C ILE A 10 6.703 0.939 0.104 1.00 0.00 C ATOM 130 O ILE A 10 7.602 0.509 -0.627 1.00 0.00 O ATOM 131 CB ILE A 10 6.431 -1.514 1.058 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.614 -2.321 -0.001 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.394 -2.274 2.407 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.837 -1.935 -1.472 1.00 0.00 C ATOM 0 H ILE A 10 4.110 0.299 0.602 1.00 0.00 H new ATOM 0 HA ILE A 10 6.635 0.352 2.134 1.00 0.00 H new ATOM 0 HB ILE A 10 7.439 -1.467 0.646 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.853 -3.378 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.554 -2.207 0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.620 -3.327 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.134 -1.848 3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.402 -2.183 2.849 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.217 -2.563 -2.111 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.567 -0.889 -1.619 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.886 -2.078 -1.731 1.00 0.00 H new HETATM 146 N DAB A 11 6.275 2.217 -0.019 1.00 0.00 N HETATM 147 CA DAB A 11 6.796 3.150 -1.066 1.00 0.00 C HETATM 148 C DAB A 11 7.991 4.003 -0.508 1.00 0.00 C HETATM 149 O DAB A 11 7.917 5.238 -0.470 1.00 0.00 O HETATM 150 CB DAB A 11 5.645 4.027 -1.647 1.00 0.00 C HETATM 151 CG DAB A 11 4.525 3.308 -2.437 1.00 0.00 C HETATM 152 ND DAB A 11 3.418 2.875 -1.561 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.138 3.976 -3.206 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.942 2.441 -2.949 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.457 3.063 -0.559 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.181 4.564 -0.819 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.091 4.775 -2.302 1.00 0.00 H new HETATM 0 HA DAB A 11 7.192 2.564 -1.896 1.00 0.00 H new ATOM 160 N THR A 12 9.104 3.357 -0.086 1.00 0.00 N ATOM 161 CA THR A 12 10.296 4.049 0.470 1.00 0.00 C ATOM 162 C THR A 12 11.341 4.247 -0.664 1.00 0.00 C ATOM 163 O THR A 12 12.076 3.317 -1.016 1.00 0.00 O ATOM 164 CB THR A 12 10.899 3.326 1.716 1.00 0.00 C ATOM 165 OG1 THR A 12 11.166 1.953 1.440 1.00 0.00 O ATOM 166 CG2 THR A 12 10.049 3.414 2.998 1.00 0.00 C ATOM 0 H THR A 12 9.203 2.342 -0.121 1.00 0.00 H new ATOM 0 HA THR A 12 9.984 5.025 0.842 1.00 0.00 H new ATOM 0 HB THR A 12 11.822 3.871 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.573 1.871 0.552 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.552 2.882 3.805 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.920 4.460 3.278 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.073 2.963 2.819 1.00 0.00 H new ATOM 174 N THR A 13 11.389 5.469 -1.226 1.00 0.00 N ATOM 175 CA THR A 13 12.328 5.829 -2.329 1.00 0.00 C ATOM 176 C THR A 13 13.661 6.413 -1.765 1.00 0.00 C ATOM 177 O THR A 13 14.691 5.738 -1.849 1.00 0.00 O ATOM 178 CB THR A 13 11.646 6.717 -3.419 1.00 0.00 C ATOM 179 OG1 THR A 13 11.074 7.896 -2.856 1.00 0.00 O ATOM 180 CG2 THR A 13 10.553 6.000 -4.230 1.00 0.00 C ATOM 0 H THR A 13 10.785 6.238 -0.937 1.00 0.00 H new ATOM 0 HA THR A 13 12.604 4.915 -2.854 1.00 0.00 H new ATOM 0 HB THR A 13 12.460 6.967 -4.100 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.658 8.429 -3.566 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.133 6.689 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.986 5.142 -4.744 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.765 5.661 -3.558 1.00 0.00 H new ATOM 188 N ALA A 14 13.647 7.633 -1.185 1.00 0.00 N ATOM 189 CA ALA A 14 14.858 8.276 -0.617 1.00 0.00 C ATOM 190 C ALA A 14 15.135 7.827 0.838 1.00 0.00 C ATOM 191 O ALA A 14 16.187 7.289 1.182 1.00 0.00 O ATOM 192 CB ALA A 14 14.711 9.804 -0.733 1.00 0.00 C ATOM 193 OXT ALA A 14 14.094 8.096 1.695 1.00 0.00 O ATOM 0 H ALA A 14 12.803 8.199 -1.096 1.00 0.00 H new ATOM 0 HA ALA A 14 15.728 7.956 -1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.596 10.287 -0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.604 10.081 -1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.829 10.128 -0.181 1.00 0.00 H new TER 200 ALA A 14