USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET 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 147:sc= 0.239 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.642 4.106 1.912 1.00 0.00 C HETATM 2 O ACE A 1 1.495 3.839 2.271 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.587 2.999 1.460 1.00 0.00 C HETATM 0 H1 ACE A 1 3.896 3.182 0.431 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.465 2.985 2.105 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.077 2.038 1.521 1.00 0.00 H new ATOM 7 N ILE A 2 3.154 5.345 1.887 1.00 0.00 N ATOM 8 CA ILE A 2 2.381 6.562 2.289 1.00 0.00 C ATOM 9 C ILE A 2 1.809 7.291 1.032 1.00 0.00 C ATOM 10 O ILE A 2 0.587 7.304 0.853 1.00 0.00 O ATOM 11 CB ILE A 2 3.130 7.474 3.332 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.586 7.896 2.956 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.094 6.835 4.745 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.153 9.088 3.745 1.00 0.00 C ATOM 0 H ILE A 2 4.109 5.547 1.591 1.00 0.00 H new ATOM 0 HA ILE A 2 1.511 6.238 2.861 1.00 0.00 H new ATOM 0 HB ILE A 2 2.568 8.408 3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.244 7.039 3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.612 8.140 1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.617 7.481 5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.059 6.714 5.063 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.581 5.860 4.716 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.168 9.299 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.526 9.965 3.580 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.167 8.847 4.808 1.00 0.00 H new ATOM 26 N TRP A 3 2.660 7.874 0.162 1.00 0.00 N ATOM 27 CA TRP A 3 2.212 8.578 -1.074 1.00 0.00 C ATOM 28 C TRP A 3 1.770 7.591 -2.204 1.00 0.00 C ATOM 29 O TRP A 3 0.643 7.709 -2.692 1.00 0.00 O ATOM 30 CB TRP A 3 3.312 9.594 -1.499 1.00 0.00 C ATOM 31 CG TRP A 3 2.914 10.555 -2.633 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.842 11.473 -2.591 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.486 10.712 -3.886 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.721 12.196 -3.791 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.750 11.708 -4.580 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.596 10.080 -4.506 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.114 12.071 -5.899 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.934 10.455 -5.807 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.205 11.434 -6.493 1.00 0.00 C ATOM 0 H TRP A 3 3.672 7.874 0.288 1.00 0.00 H new ATOM 0 HA TRP A 3 1.303 9.143 -0.865 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.595 10.184 -0.627 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.197 9.038 -1.809 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.192 11.604 -1.738 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.035 12.913 -4.026 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.166 9.326 -3.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.558 12.826 -6.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.774 9.981 -6.294 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.492 11.701 -7.499 1.00 0.00 H new ATOM 50 N GLY A 4 2.642 6.647 -2.617 1.00 0.00 N ATOM 51 CA GLY A 4 2.312 5.652 -3.663 1.00 0.00 C ATOM 52 C GLY A 4 1.877 4.318 -3.031 1.00 0.00 C ATOM 53 O GLY A 4 2.715 3.438 -2.818 1.00 0.00 O ATOM 0 H GLY A 4 3.585 6.552 -2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.514 6.036 -4.298 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.179 5.490 -4.304 1.00 0.00 H new ATOM 57 N ASP A 5 0.570 4.195 -2.735 1.00 0.00 N ATOM 58 CA ASP A 5 -0.021 2.980 -2.107 1.00 0.00 C ATOM 59 C ASP A 5 -1.028 2.254 -3.078 1.00 0.00 C ATOM 60 O ASP A 5 -1.506 2.850 -4.051 1.00 0.00 O ATOM 61 CB ASP A 5 -0.689 3.452 -0.776 1.00 0.00 C ATOM 62 CG ASP A 5 -1.180 2.326 0.154 1.00 0.00 C ATOM 63 OD1 ASP A 5 -2.382 2.058 0.231 1.00 0.00 O ATOM 0 H ASP A 5 -0.113 4.930 -2.921 1.00 0.00 H new ATOM 0 HA ASP A 5 0.742 2.231 -1.895 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.026 4.066 -0.229 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.536 4.092 -1.022 1.00 0.00 H new ATOM 68 N SER A 6 -1.377 0.969 -2.814 1.00 0.00 N ATOM 69 CA SER A 6 -2.335 0.197 -3.656 1.00 0.00 C ATOM 70 C SER A 6 -3.829 0.576 -3.388 1.00 0.00 C ATOM 71 O SER A 6 -4.498 1.040 -4.316 1.00 0.00 O ATOM 72 CB SER A 6 -2.032 -1.311 -3.483 1.00 0.00 C ATOM 73 OG SER A 6 -2.835 -2.098 -4.357 1.00 0.00 O ATOM 0 H SER A 6 -1.009 0.442 -2.022 1.00 0.00 H new ATOM 0 HA SER A 6 -2.191 0.462 -4.704 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.977 -1.499 -3.685 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.216 -1.606 -2.450 1.00 0.00 H new ATOM 0 HG SER A 6 -2.624 -3.047 -4.230 1.00 0.00 H new ATOM 79 N GLY A 7 -4.345 0.379 -2.156 1.00 0.00 N ATOM 80 CA GLY A 7 -5.747 0.710 -1.798 1.00 0.00 C ATOM 81 C GLY A 7 -6.710 -0.495 -1.777 1.00 0.00 C ATOM 82 O GLY A 7 -7.644 -0.551 -2.581 1.00 0.00 O ATOM 0 H GLY A 7 -3.807 -0.012 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.755 1.181 -0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.124 1.447 -2.507 1.00 0.00 H new ATOM 86 N LYS A 8 -6.481 -1.441 -0.848 1.00 0.00 N ATOM 87 CA LYS A 8 -7.317 -2.664 -0.682 1.00 0.00 C ATOM 88 C LYS A 8 -7.047 -3.234 0.746 1.00 0.00 C ATOM 89 O LYS A 8 -7.911 -3.127 1.620 1.00 0.00 O ATOM 90 CB LYS A 8 -7.120 -3.681 -1.853 1.00 0.00 C ATOM 91 CG LYS A 8 -8.081 -4.890 -1.826 1.00 0.00 C ATOM 92 CD LYS A 8 -7.866 -5.849 -3.014 1.00 0.00 C ATOM 93 CE LYS A 8 -8.827 -7.051 -2.981 1.00 0.00 C ATOM 94 NZ LYS A 8 -8.594 -7.947 -4.134 1.00 0.00 N ATOM 0 H LYS A 8 -5.709 -1.387 -0.184 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.378 -2.423 -0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.247 -3.154 -2.799 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.094 -4.049 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.943 -5.437 -0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.110 -4.531 -1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.004 -5.303 -3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.837 -6.210 -3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.691 -7.605 -2.052 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.858 -6.697 -2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.254 -8.749 -4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.747 -7.422 -5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.616 -8.301 -4.107 1.00 0.00 H new ATOM 108 N LEU A 9 -5.864 -3.844 0.968 1.00 0.00 N ATOM 109 CA LEU A 9 -5.449 -4.419 2.276 1.00 0.00 C ATOM 110 C LEU A 9 -3.948 -4.047 2.469 1.00 0.00 C ATOM 111 O LEU A 9 -3.644 -3.170 3.283 1.00 0.00 O ATOM 112 CB LEU A 9 -5.811 -5.934 2.350 1.00 0.00 C ATOM 113 CG LEU A 9 -5.491 -6.666 3.684 1.00 0.00 C ATOM 114 CD1 LEU A 9 -6.330 -6.152 4.871 1.00 0.00 C ATOM 115 CD2 LEU A 9 -5.690 -8.186 3.527 1.00 0.00 C ATOM 0 H LEU A 9 -5.159 -3.955 0.240 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.991 -4.003 3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.878 -6.039 2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.286 -6.449 1.545 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.447 -6.450 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.060 -6.702 5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.135 -5.090 5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.389 -6.300 4.659 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.462 -8.682 4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.724 -8.391 3.250 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.025 -8.562 2.749 1.00 0.00 H new ATOM 127 N ILE A 10 -3.022 -4.691 1.724 1.00 0.00 N ATOM 128 CA ILE A 10 -1.562 -4.397 1.785 1.00 0.00 C ATOM 129 C ILE A 10 -1.264 -3.221 0.801 1.00 0.00 C ATOM 130 O ILE A 10 -1.457 -3.347 -0.413 1.00 0.00 O ATOM 131 CB ILE A 10 -0.687 -5.686 1.555 1.00 0.00 C ATOM 132 CG1 ILE A 10 0.852 -5.458 1.659 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.970 -6.450 0.233 1.00 0.00 C ATOM 134 CD1 ILE A 10 1.376 -4.931 3.004 1.00 0.00 C ATOM 0 H ILE A 10 -3.260 -5.430 1.062 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.276 -4.075 2.786 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.013 -6.305 2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.352 -6.402 1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.147 -4.756 0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.317 -7.321 0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.010 -6.775 0.216 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.781 -5.792 -0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.458 -4.814 2.952 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.916 -3.967 3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.125 -5.638 3.795 1.00 0.00 H new HETATM 146 N SET A 11 -0.791 -2.082 1.344 1.00 0.00 N HETATM 147 CA SET A 11 -0.454 -0.877 0.541 1.00 0.00 C HETATM 148 CB SET A 11 0.861 -1.109 -0.272 1.00 0.00 C HETATM 149 OG SET A 11 0.784 -1.578 -1.412 1.00 0.00 O HETATM 150 NT SET A 11 -0.224 1.646 0.797 1.00 0.00 N HETATM 151 C SET A 11 -0.497 0.357 1.496 1.00 0.00 C HETATM 0 HA SET A 11 -1.182 -0.668 -0.243 1.00 0.00 H new ATOM 157 N THR A 12 2.037 -0.780 0.294 1.00 0.00 N ATOM 158 CA THR A 12 3.353 -0.975 -0.376 1.00 0.00 C ATOM 159 C THR A 12 4.393 -1.176 0.769 1.00 0.00 C ATOM 160 O THR A 12 5.124 -0.248 1.133 1.00 0.00 O ATOM 161 CB THR A 12 3.703 0.182 -1.372 1.00 0.00 C ATOM 162 OG1 THR A 12 2.664 0.370 -2.329 1.00 0.00 O ATOM 163 CG2 THR A 12 4.994 -0.052 -2.175 1.00 0.00 C ATOM 0 HA THR A 12 3.345 -1.851 -1.024 1.00 0.00 H new ATOM 0 HB THR A 12 3.833 1.054 -0.731 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.605 1.319 -2.566 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.166 0.793 -2.841 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.836 -0.151 -1.490 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.896 -0.964 -2.764 1.00 0.00 H new ATOM 171 N THR A 13 4.437 -2.396 1.343 1.00 0.00 N ATOM 172 CA THR A 13 5.374 -2.746 2.447 1.00 0.00 C ATOM 173 C THR A 13 5.828 -4.212 2.185 1.00 0.00 C ATOM 174 O THR A 13 5.109 -5.165 2.505 1.00 0.00 O ATOM 175 CB THR A 13 4.718 -2.530 3.849 1.00 0.00 C ATOM 176 OG1 THR A 13 4.285 -1.180 3.993 1.00 0.00 O ATOM 177 CG2 THR A 13 5.657 -2.815 5.035 1.00 0.00 C ATOM 0 H THR A 13 3.831 -3.166 1.061 1.00 0.00 H new ATOM 0 HA THR A 13 6.246 -2.092 2.461 1.00 0.00 H new ATOM 0 HB THR A 13 3.892 -3.240 3.878 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.875 -1.060 4.875 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.125 -2.641 5.970 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.990 -3.852 4.994 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.522 -2.154 4.981 1.00 0.00 H new ATOM 185 N ALA A 14 7.024 -4.373 1.587 1.00 0.00 N ATOM 186 CA ALA A 14 7.598 -5.705 1.269 1.00 0.00 C ATOM 187 C ALA A 14 9.132 -5.666 1.439 1.00 0.00 C ATOM 188 O ALA A 14 9.721 -6.282 2.326 1.00 0.00 O ATOM 189 CB ALA A 14 7.164 -6.167 -0.138 1.00 0.00 C ATOM 190 OXT ALA A 14 9.762 -4.877 0.505 1.00 0.00 O ATOM 0 H ALA A 14 7.620 -3.593 1.310 1.00 0.00 H new ATOM 0 HA ALA A 14 7.210 -6.446 1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.596 -7.145 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.077 -6.234 -0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.512 -5.449 -0.880 1.00 0.00 H new TER 197 ALA A 14