USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 5 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX N : A 4 GLY 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= 0.418 USER MOD Single : A 13 THR OG1 : rot -63:sc= 0.398 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.821 -0.799 9.421 1.00 0.00 C HETATM 2 O ACE A 1 -8.367 -1.869 9.144 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.632 -0.378 10.875 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.569 -0.251 11.082 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.151 0.564 11.051 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.040 -1.146 11.532 1.00 0.00 H new ATOM 7 N ILE A 2 -7.370 0.071 8.510 1.00 0.00 N ATOM 8 CA ILE A 2 -7.458 -0.162 7.039 1.00 0.00 C ATOM 9 C ILE A 2 -6.183 0.479 6.426 1.00 0.00 C ATOM 10 O ILE A 2 -6.038 1.704 6.359 1.00 0.00 O ATOM 11 CB ILE A 2 -8.829 0.284 6.428 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.131 -0.278 5.007 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.182 1.789 6.546 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.337 0.288 3.816 1.00 0.00 C ATOM 0 H ILE A 2 -6.932 0.959 8.757 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.463 -1.223 6.789 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.521 -0.212 7.108 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.968 -1.355 5.034 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.191 -0.121 4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.153 1.972 6.087 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.219 2.073 7.598 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.422 2.382 6.037 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.660 -0.202 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.515 1.361 3.737 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.273 0.107 3.969 1.00 0.00 H new ATOM 26 N TRP A 3 -5.254 -0.392 6.005 1.00 0.00 N ATOM 27 CA TRP A 3 -3.959 0.007 5.410 1.00 0.00 C ATOM 28 C TRP A 3 -3.657 -0.916 4.196 1.00 0.00 C ATOM 29 O TRP A 3 -3.328 -2.096 4.368 1.00 0.00 O ATOM 30 CB TRP A 3 -2.813 -0.053 6.464 1.00 0.00 C ATOM 31 CG TRP A 3 -2.857 0.997 7.589 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.638 0.917 8.766 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.144 2.179 7.700 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.430 2.023 9.609 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.496 2.790 8.931 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.201 2.794 6.838 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.899 4.018 9.311 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.626 4.004 7.234 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.969 4.605 8.451 1.00 0.00 C ATOM 0 H TRP A 3 -5.376 -1.403 6.066 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.022 1.040 5.069 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.821 -1.043 6.921 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.862 0.048 5.940 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.313 0.104 8.990 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.866 2.216 10.511 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.933 2.337 5.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.158 4.490 10.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.096 4.484 6.590 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.506 5.540 8.730 1.00 0.00 H new ATOM 50 N GLY A 4 -3.773 -0.370 2.971 1.00 0.00 N ATOM 51 CA GLY A 4 -3.488 -1.121 1.723 1.00 0.00 C ATOM 52 C GLY A 4 -2.051 -0.833 1.251 1.00 0.00 C ATOM 53 O GLY A 4 -1.841 0.034 0.398 1.00 0.00 O ATOM 0 H GLY A 4 -4.064 0.595 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.616 -2.190 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.198 -0.836 0.947 1.00 0.00 H new HETATM 57 N BCX A 5 -1.086 -1.582 1.814 1.00 0.00 N HETATM 58 CC BCX A 5 0.933 -2.612 0.769 1.00 0.00 C HETATM 59 CA BCX A 5 0.353 -1.401 1.515 1.00 0.00 C HETATM 60 C BCX A 5 2.319 -2.357 0.129 1.00 0.00 C HETATM 61 O BCX A 5 2.518 -1.389 -0.608 1.00 0.00 O HETATM 62 CB BCX A 5 1.090 -1.074 2.836 1.00 0.00 C HETATM 63 SG BCX A 5 0.128 -0.018 3.939 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.234 -2.913 -0.012 1.00 0.00 H new HETATM 0 HC1 BCX A 5 1.014 -3.448 1.464 1.00 0.00 H new HETATM 0 HBA BCX A 5 1.330 -2.004 3.351 1.00 0.00 H new HETATM 0 HB BCX A 5 2.036 -0.583 2.606 1.00 0.00 H new HETATM 0 HA BCX A 5 0.494 -0.563 0.832 1.00 0.00 H new ATOM 70 N SER A 6 3.203 -3.341 0.296 1.00 0.00 N ATOM 71 CA SER A 6 4.275 -3.631 -0.704 1.00 0.00 C ATOM 72 C SER A 6 3.637 -4.426 -1.883 1.00 0.00 C ATOM 73 O SER A 6 3.602 -5.660 -1.895 1.00 0.00 O ATOM 74 CB SER A 6 5.450 -4.351 -0.004 1.00 0.00 C ATOM 75 OG SER A 6 6.507 -4.601 -0.926 1.00 0.00 O ATOM 0 H SER A 6 3.212 -3.959 1.107 1.00 0.00 H new ATOM 0 HA SER A 6 4.701 -2.722 -1.129 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.817 -3.741 0.821 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.104 -5.292 0.424 1.00 0.00 H new ATOM 0 HG SER A 6 7.243 -5.056 -0.465 1.00 0.00 H new ATOM 81 N GLY A 7 3.133 -3.663 -2.864 1.00 0.00 N ATOM 82 CA GLY A 7 2.409 -4.211 -4.036 1.00 0.00 C ATOM 83 C GLY A 7 1.288 -3.236 -4.470 1.00 0.00 C ATOM 84 O GLY A 7 1.188 -2.907 -5.654 1.00 0.00 O ATOM 0 H GLY A 7 3.212 -2.646 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.103 -4.370 -4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.981 -5.182 -3.788 1.00 0.00 H new ATOM 88 N LYS A 8 0.438 -2.799 -3.511 1.00 0.00 N ATOM 89 CA LYS A 8 -0.649 -1.821 -3.748 1.00 0.00 C ATOM 90 C LYS A 8 -0.012 -0.401 -3.892 1.00 0.00 C ATOM 91 O LYS A 8 0.035 0.136 -5.002 1.00 0.00 O ATOM 92 CB LYS A 8 -1.679 -1.963 -2.579 1.00 0.00 C ATOM 93 CG LYS A 8 -2.975 -1.130 -2.700 1.00 0.00 C ATOM 94 CD LYS A 8 -3.929 -1.577 -3.828 1.00 0.00 C ATOM 95 CE LYS A 8 -5.228 -0.755 -3.857 1.00 0.00 C ATOM 96 NZ LYS A 8 -6.116 -1.202 -4.946 1.00 0.00 N ATOM 0 H LYS A 8 0.488 -3.118 -2.544 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.197 -2.000 -4.673 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.955 -3.014 -2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.181 -1.687 -1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.510 -1.176 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.706 -0.087 -2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.421 -1.483 -4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.172 -2.631 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.743 -0.850 -2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.991 0.301 -3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.985 -0.630 -4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.631 -1.088 -5.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.360 -2.203 -4.806 1.00 0.00 H new ATOM 109 N LEU A 9 0.500 0.171 -2.781 1.00 0.00 N ATOM 110 CA LEU A 9 1.142 1.504 -2.737 1.00 0.00 C ATOM 111 C LEU A 9 1.803 1.580 -1.333 1.00 0.00 C ATOM 112 O LEU A 9 1.090 1.543 -0.322 1.00 0.00 O ATOM 113 CB LEU A 9 0.065 2.603 -2.943 1.00 0.00 C ATOM 114 CG LEU A 9 0.510 4.090 -2.876 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.543 4.460 -3.958 1.00 0.00 C ATOM 116 CD2 LEU A 9 -0.714 5.019 -2.979 1.00 0.00 C ATOM 0 H LEU A 9 0.479 -0.290 -1.871 1.00 0.00 H new ATOM 0 HA LEU A 9 1.884 1.656 -3.521 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.397 2.438 -3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.711 2.454 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 9 0.998 4.225 -1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.814 5.511 -3.858 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.433 3.843 -3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.114 4.288 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.387 6.058 -2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.226 4.843 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.396 4.814 -2.154 1.00 0.00 H new ATOM 128 N ILE A 10 3.147 1.710 -1.259 1.00 0.00 N ATOM 129 CA ILE A 10 3.901 1.782 0.041 1.00 0.00 C ATOM 130 C ILE A 10 3.320 2.849 1.029 1.00 0.00 C ATOM 131 O ILE A 10 2.945 3.950 0.610 1.00 0.00 O ATOM 132 CB ILE A 10 5.460 1.854 -0.166 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.025 3.052 -0.993 1.00 0.00 C ATOM 134 CG2 ILE A 10 6.002 0.522 -0.748 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.150 4.387 -0.240 1.00 0.00 C ATOM 0 H ILE A 10 3.746 1.769 -2.082 1.00 0.00 H new ATOM 0 HA ILE A 10 3.736 0.833 0.551 1.00 0.00 H new ATOM 0 HB ILE A 10 5.825 2.033 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.010 2.776 -1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.383 3.205 -1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.081 0.596 -0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.777 -0.294 -0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.529 0.326 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.552 5.147 -0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.167 4.699 0.114 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.819 4.263 0.611 1.00 0.00 H new ATOM 147 N CYS A 11 3.192 2.481 2.321 1.00 0.00 N ATOM 148 CA CYS A 11 2.603 3.368 3.350 1.00 0.00 C ATOM 149 C CYS A 11 3.575 3.586 4.533 1.00 0.00 C ATOM 150 O CYS A 11 3.816 2.683 5.342 1.00 0.00 O ATOM 151 CB CYS A 11 1.226 2.840 3.797 1.00 0.00 C ATOM 152 SG CYS A 11 1.339 1.325 4.761 1.00 0.00 S ATOM 0 H CYS A 11 3.489 1.573 2.679 1.00 0.00 H new ATOM 0 HA CYS A 11 2.440 4.351 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.723 3.605 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.608 2.660 2.917 1.00 0.00 H new ATOM 157 N THR A 12 4.121 4.810 4.633 1.00 0.00 N ATOM 158 CA THR A 12 5.063 5.195 5.718 1.00 0.00 C ATOM 159 C THR A 12 4.247 5.566 6.995 1.00 0.00 C ATOM 160 O THR A 12 3.705 6.672 7.107 1.00 0.00 O ATOM 161 CB THR A 12 6.031 6.338 5.291 1.00 0.00 C ATOM 162 OG1 THR A 12 5.303 7.508 4.934 1.00 0.00 O ATOM 163 CG2 THR A 12 6.991 5.986 4.140 1.00 0.00 C ATOM 0 H THR A 12 3.928 5.562 3.972 1.00 0.00 H new ATOM 0 HA THR A 12 5.703 4.341 5.940 1.00 0.00 H new ATOM 0 HB THR A 12 6.650 6.509 6.172 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.584 7.656 5.583 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.623 6.846 3.917 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.616 5.143 4.433 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.415 5.720 3.254 1.00 0.00 H new ATOM 171 N THR A 13 4.162 4.618 7.944 1.00 0.00 N ATOM 172 CA THR A 13 3.404 4.808 9.221 1.00 0.00 C ATOM 173 C THR A 13 4.189 5.642 10.285 1.00 0.00 C ATOM 174 O THR A 13 3.633 6.616 10.802 1.00 0.00 O ATOM 175 CB THR A 13 2.853 3.443 9.746 1.00 0.00 C ATOM 176 OG1 THR A 13 2.135 2.779 8.707 1.00 0.00 O ATOM 177 CG2 THR A 13 1.885 3.561 10.936 1.00 0.00 C ATOM 0 H THR A 13 4.607 3.704 7.862 1.00 0.00 H new ATOM 0 HA THR A 13 2.534 5.427 9.004 1.00 0.00 H new ATOM 0 HB THR A 13 3.736 2.894 10.075 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.359 3.319 8.449 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.553 2.567 11.235 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.394 4.040 11.773 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.022 4.160 10.645 1.00 0.00 H new ATOM 185 N ALA A 14 5.449 5.283 10.617 1.00 0.00 N ATOM 186 CA ALA A 14 6.264 6.018 11.614 1.00 0.00 C ATOM 187 C ALA A 14 7.051 7.161 10.928 1.00 0.00 C ATOM 188 O ALA A 14 8.200 7.053 10.497 1.00 0.00 O ATOM 189 CB ALA A 14 7.173 5.010 12.341 1.00 0.00 C ATOM 190 OXT ALA A 14 6.308 8.312 10.839 1.00 0.00 O ATOM 0 H ALA A 14 5.928 4.482 10.206 1.00 0.00 H new ATOM 0 HA ALA A 14 5.628 6.495 12.359 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.780 5.534 13.079 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.559 4.262 12.842 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.824 4.520 11.617 1.00 0.00 H new TER 197 ALA A 14