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 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 -52:sc= 0.194 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 -0.722 6.414 -10.844 1.00 0.00 C HETATM 2 O ACE A 1 -1.559 7.121 -11.412 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.297 5.615 -11.650 1.00 0.00 C HETATM 0 H1 ACE A 1 1.304 5.931 -11.378 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.179 4.553 -11.435 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.137 5.790 -12.714 1.00 0.00 H new ATOM 7 N ILE A 2 -0.637 6.271 -9.515 1.00 0.00 N ATOM 8 CA ILE A 2 -1.537 6.971 -8.557 1.00 0.00 C ATOM 9 C ILE A 2 -0.684 7.333 -7.295 1.00 0.00 C ATOM 10 O ILE A 2 -0.331 6.453 -6.502 1.00 0.00 O ATOM 11 CB ILE A 2 -2.869 6.163 -8.303 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.041 7.056 -7.808 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.753 4.911 -7.396 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.722 7.860 -8.928 1.00 0.00 C ATOM 0 H ILE A 2 0.053 5.670 -9.063 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.918 7.909 -8.961 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.091 5.788 -9.302 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.785 6.426 -7.321 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.666 7.747 -7.053 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.732 4.442 -7.297 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.054 4.203 -7.841 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.391 5.207 -6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.529 8.459 -8.507 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.991 8.517 -9.400 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.129 7.175 -9.672 1.00 0.00 H new ATOM 26 N TRP A 3 -0.327 8.624 -7.121 1.00 0.00 N ATOM 27 CA TRP A 3 0.481 9.093 -5.955 1.00 0.00 C ATOM 28 C TRP A 3 -0.500 9.565 -4.841 1.00 0.00 C ATOM 29 O TRP A 3 -0.835 10.747 -4.712 1.00 0.00 O ATOM 30 CB TRP A 3 1.522 10.171 -6.374 1.00 0.00 C ATOM 31 CG TRP A 3 2.748 9.614 -7.118 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.002 9.346 -6.532 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.871 9.225 -8.442 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.907 8.789 -7.454 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.183 8.722 -8.633 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.937 9.213 -9.509 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.568 8.200 -9.892 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.340 8.698 -10.741 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.635 8.199 -10.930 1.00 0.00 C ATOM 0 H TRP A 3 -0.582 9.368 -7.771 1.00 0.00 H new ATOM 0 HA TRP A 3 1.082 8.276 -5.554 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.029 10.907 -7.010 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.862 10.697 -5.482 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.240 9.545 -5.497 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.872 8.501 -7.292 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.936 9.594 -9.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.564 7.811 -10.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.641 8.684 -11.564 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.917 7.807 -11.896 1.00 0.00 H new ATOM 50 N GLY A 4 -0.953 8.582 -4.054 1.00 0.00 N ATOM 51 CA GLY A 4 -1.906 8.791 -2.945 1.00 0.00 C ATOM 52 C GLY A 4 -2.064 7.492 -2.136 1.00 0.00 C ATOM 53 O GLY A 4 -1.593 7.420 -0.999 1.00 0.00 O ATOM 0 H GLY A 4 -0.669 7.609 -4.166 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.552 9.592 -2.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.873 9.104 -3.339 1.00 0.00 H new ATOM 57 N GLU A 5 -2.751 6.485 -2.714 1.00 0.00 N ATOM 58 CA GLU A 5 -2.953 5.165 -2.060 1.00 0.00 C ATOM 59 C GLU A 5 -3.275 4.091 -3.149 1.00 0.00 C ATOM 60 O GLU A 5 -4.173 4.289 -3.975 1.00 0.00 O ATOM 61 CB GLU A 5 -4.035 5.194 -0.926 1.00 0.00 C ATOM 62 CG GLU A 5 -3.568 4.689 0.465 1.00 0.00 C ATOM 63 CD GLU A 5 -3.082 3.225 0.489 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.904 2.307 0.536 1.00 0.00 O ATOM 0 H GLU A 5 -3.179 6.557 -3.637 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.025 4.897 -1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.394 6.217 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.885 4.590 -1.245 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.761 5.331 0.818 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.392 4.796 1.171 1.00 0.00 H new ATOM 71 N SER A 6 -2.545 2.955 -3.138 1.00 0.00 N ATOM 72 CA SER A 6 -2.748 1.833 -4.104 1.00 0.00 C ATOM 73 C SER A 6 -2.937 0.508 -3.291 1.00 0.00 C ATOM 74 O SER A 6 -3.791 0.471 -2.397 1.00 0.00 O ATOM 75 CB SER A 6 -1.657 1.870 -5.217 1.00 0.00 C ATOM 76 OG SER A 6 -0.343 1.728 -4.682 1.00 0.00 O ATOM 0 H SER A 6 -1.799 2.782 -2.465 1.00 0.00 H new ATOM 0 HA SER A 6 -3.666 1.925 -4.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.844 1.072 -5.935 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.727 2.811 -5.762 1.00 0.00 H new ATOM 0 HG SER A 6 -0.207 2.387 -3.969 1.00 0.00 H new ATOM 82 N GLY A 7 -2.199 -0.578 -3.593 1.00 0.00 N ATOM 83 CA GLY A 7 -2.331 -1.858 -2.853 1.00 0.00 C ATOM 84 C GLY A 7 -1.642 -3.059 -3.529 1.00 0.00 C ATOM 85 O GLY A 7 -2.325 -3.958 -4.025 1.00 0.00 O ATOM 0 H GLY A 7 -1.506 -0.599 -4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.914 -1.731 -1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.390 -2.085 -2.730 1.00 0.00 H new ATOM 89 N LYS A 8 -0.299 -3.067 -3.530 1.00 0.00 N ATOM 90 CA LYS A 8 0.526 -4.162 -4.122 1.00 0.00 C ATOM 91 C LYS A 8 1.775 -4.318 -3.200 1.00 0.00 C ATOM 92 O LYS A 8 1.834 -5.261 -2.407 1.00 0.00 O ATOM 93 CB LYS A 8 0.865 -3.940 -5.630 1.00 0.00 C ATOM 94 CG LYS A 8 -0.315 -4.077 -6.616 1.00 0.00 C ATOM 95 CD LYS A 8 0.113 -3.923 -8.088 1.00 0.00 C ATOM 96 CE LYS A 8 -1.071 -4.051 -9.062 1.00 0.00 C ATOM 97 NZ LYS A 8 -0.627 -3.900 -10.460 1.00 0.00 N ATOM 0 H LYS A 8 0.258 -2.317 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.035 -5.096 -4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.293 -2.944 -5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.637 -4.653 -5.917 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.785 -5.051 -6.479 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.068 -3.324 -6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.589 -2.952 -8.225 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.860 -4.680 -8.327 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.550 -5.022 -8.932 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.820 -3.293 -8.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.445 -3.991 -11.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.192 -2.964 -10.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.070 -4.639 -10.685 1.00 0.00 H new ATOM 110 N LEU A 9 2.757 -3.399 -3.310 1.00 0.00 N ATOM 111 CA LEU A 9 3.988 -3.377 -2.475 1.00 0.00 C ATOM 112 C LEU A 9 4.009 -1.940 -1.871 1.00 0.00 C ATOM 113 O LEU A 9 3.586 -1.768 -0.723 1.00 0.00 O ATOM 114 CB LEU A 9 5.221 -3.841 -3.305 1.00 0.00 C ATOM 115 CG LEU A 9 6.581 -3.900 -2.556 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.617 -4.979 -1.454 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.736 -4.134 -3.549 1.00 0.00 C ATOM 0 H LEU A 9 2.722 -2.639 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 9 4.014 -4.088 -1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.009 -4.833 -3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.330 -3.170 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 9 6.703 -2.934 -2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.593 -4.970 -0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.842 -4.771 -0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.442 -5.959 -1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.680 -4.172 -3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.580 -5.077 -4.073 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.766 -3.318 -4.271 1.00 0.00 H new ATOM 129 N ILE A 10 4.461 -0.919 -2.638 1.00 0.00 N ATOM 130 CA ILE A 10 4.468 0.504 -2.171 1.00 0.00 C ATOM 131 C ILE A 10 3.017 1.080 -2.301 1.00 0.00 C ATOM 132 O ILE A 10 2.463 1.162 -3.403 1.00 0.00 O ATOM 133 CB ILE A 10 5.583 1.416 -2.807 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.827 2.669 -1.912 1.00 0.00 C ATOM 135 CG2 ILE A 10 5.363 1.861 -4.284 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.172 3.366 -2.139 1.00 0.00 C ATOM 0 H ILE A 10 4.826 -1.046 -3.582 1.00 0.00 H new ATOM 0 HA ILE A 10 4.761 0.508 -1.121 1.00 0.00 H new ATOM 0 HB ILE A 10 6.460 0.770 -2.845 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.027 3.387 -2.090 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.760 2.370 -0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.198 2.484 -4.605 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.300 0.981 -4.924 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.437 2.431 -4.358 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.253 4.225 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.983 2.668 -1.931 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.238 3.701 -3.174 1.00 0.00 H new HETATM 148 N DAB A 11 2.420 1.470 -1.162 1.00 0.00 N HETATM 149 CA DAB A 11 1.035 2.019 -1.125 1.00 0.00 C HETATM 150 C DAB A 11 0.946 3.533 -1.501 1.00 0.00 C HETATM 151 O DAB A 11 0.231 3.857 -2.453 1.00 0.00 O HETATM 152 CB DAB A 11 0.376 1.639 0.240 1.00 0.00 C HETATM 153 CG DAB A 11 -1.170 1.670 0.323 1.00 0.00 C HETATM 154 ND DAB A 11 -1.753 3.026 0.426 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.578 1.179 -0.560 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.486 1.086 1.187 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -1.143 3.844 0.438 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.707 0.635 0.505 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.767 2.314 1.001 1.00 0.00 H new HETATM 0 HA DAB A 11 0.448 1.554 -1.917 1.00 0.00 H new ATOM 162 N THR A 12 1.662 4.446 -0.810 1.00 0.00 N ATOM 163 CA THR A 12 1.586 5.913 -1.085 1.00 0.00 C ATOM 164 C THR A 12 2.332 6.428 -2.355 1.00 0.00 C ATOM 165 O THR A 12 1.678 7.003 -3.231 1.00 0.00 O ATOM 166 CB THR A 12 1.840 6.727 0.222 1.00 0.00 C ATOM 167 OG1 THR A 12 1.528 8.098 -0.005 1.00 0.00 O ATOM 168 CG2 THR A 12 3.251 6.662 0.836 1.00 0.00 C ATOM 0 H THR A 12 2.303 4.201 -0.055 1.00 0.00 H new ATOM 0 HA THR A 12 0.559 6.106 -1.393 1.00 0.00 H new ATOM 0 HB THR A 12 1.190 6.242 0.950 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.686 8.610 0.816 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.284 7.273 1.738 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.491 5.629 1.089 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.979 7.038 0.117 1.00 0.00 H new ATOM 176 N THR A 13 3.661 6.233 -2.472 1.00 0.00 N ATOM 177 CA THR A 13 4.451 6.720 -3.645 1.00 0.00 C ATOM 178 C THR A 13 4.492 5.628 -4.760 1.00 0.00 C ATOM 179 O THR A 13 5.505 4.946 -4.940 1.00 0.00 O ATOM 180 CB THR A 13 5.846 7.208 -3.135 1.00 0.00 C ATOM 181 OG1 THR A 13 5.681 8.214 -2.139 1.00 0.00 O ATOM 182 CG2 THR A 13 6.761 7.819 -4.210 1.00 0.00 C ATOM 0 H THR A 13 4.219 5.743 -1.773 1.00 0.00 H new ATOM 0 HA THR A 13 3.980 7.579 -4.123 1.00 0.00 H new ATOM 0 HB THR A 13 6.320 6.301 -2.761 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.561 8.511 -1.825 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.703 8.126 -3.755 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.957 7.078 -4.985 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.273 8.687 -4.653 1.00 0.00 H new ATOM 190 N ALA A 14 3.382 5.491 -5.514 1.00 0.00 N ATOM 191 CA ALA A 14 3.252 4.493 -6.605 1.00 0.00 C ATOM 192 C ALA A 14 3.210 5.182 -7.985 1.00 0.00 C ATOM 193 O ALA A 14 4.059 4.991 -8.854 1.00 0.00 O ATOM 194 CB ALA A 14 2.010 3.620 -6.337 1.00 0.00 C ATOM 195 OXT ALA A 14 2.133 6.019 -8.138 1.00 0.00 O ATOM 0 H ALA A 14 2.549 6.066 -5.387 1.00 0.00 H new ATOM 0 HA ALA A 14 4.127 3.844 -6.622 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.905 2.883 -7.133 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.124 3.108 -5.381 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.122 4.251 -6.307 1.00 0.00 H new TER 202 ALA A 14