USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.619 16.144 1.245 1.00 0.00 C HETATM 2 O ACE A 1 -3.883 15.409 1.907 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.313 17.633 1.116 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.167 17.885 0.066 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.146 18.212 1.516 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.407 17.868 1.674 1.00 0.00 H new ATOM 7 N ILE A 2 -5.715 15.723 0.593 1.00 0.00 N ATOM 8 CA ILE A 2 -6.164 14.288 0.612 1.00 0.00 C ATOM 9 C ILE A 2 -5.320 13.414 -0.375 1.00 0.00 C ATOM 10 O ILE A 2 -5.170 13.766 -1.551 1.00 0.00 O ATOM 11 CB ILE A 2 -7.726 14.099 0.473 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.219 12.794 1.177 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.300 14.157 -0.974 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.703 12.815 1.569 1.00 0.00 C ATOM 0 H ILE A 2 -6.315 16.339 0.044 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.957 13.910 1.613 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.122 14.979 0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.041 11.947 0.514 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.620 12.629 2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.380 14.015 -0.943 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.074 15.127 -1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.848 13.370 -1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.965 11.873 2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.886 13.639 2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.313 12.947 0.676 1.00 0.00 H new ATOM 26 N TRP A 3 -4.777 12.282 0.115 1.00 0.00 N ATOM 27 CA TRP A 3 -3.955 11.355 -0.705 1.00 0.00 C ATOM 28 C TRP A 3 -4.189 9.902 -0.196 1.00 0.00 C ATOM 29 O TRP A 3 -3.825 9.568 0.937 1.00 0.00 O ATOM 30 CB TRP A 3 -2.453 11.764 -0.650 1.00 0.00 C ATOM 31 CG TRP A 3 -1.557 11.027 -1.653 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.342 11.419 -2.991 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.873 9.832 -1.499 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.570 10.475 -3.693 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.294 9.499 -2.749 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.714 8.968 -0.381 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.422 8.289 -2.898 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.001 7.782 -0.553 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.556 7.446 -1.792 1.00 0.00 C ATOM 0 H TRP A 3 -4.892 11.981 1.083 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.254 11.408 -1.752 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.374 12.836 -0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.076 11.582 0.357 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.723 12.332 -3.424 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.281 10.503 -4.671 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.136 9.224 0.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.857 8.021 -3.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.123 7.111 0.284 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.099 6.518 -1.895 1.00 0.00 H new ATOM 50 N GLY A 4 -4.777 9.050 -1.051 1.00 0.00 N ATOM 51 CA GLY A 4 -5.036 7.629 -0.719 1.00 0.00 C ATOM 52 C GLY A 4 -4.758 6.747 -1.947 1.00 0.00 C ATOM 53 O GLY A 4 -5.666 6.519 -2.752 1.00 0.00 O ATOM 0 H GLY A 4 -5.086 9.318 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.403 7.319 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.070 7.504 -0.397 1.00 0.00 H new ATOM 57 N GLU A 5 -3.508 6.261 -2.081 1.00 0.00 N ATOM 58 CA GLU A 5 -3.092 5.396 -3.220 1.00 0.00 C ATOM 59 C GLU A 5 -2.340 4.157 -2.644 1.00 0.00 C ATOM 60 O GLU A 5 -1.269 4.295 -2.044 1.00 0.00 O ATOM 61 CB GLU A 5 -2.220 6.199 -4.238 1.00 0.00 C ATOM 62 CG GLU A 5 -2.283 5.758 -5.722 1.00 0.00 C ATOM 63 CD GLU A 5 -1.885 4.302 -6.029 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.764 3.447 -6.160 1.00 0.00 O ATOM 0 H GLU A 5 -2.760 6.450 -1.414 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.965 5.051 -3.774 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.515 7.247 -4.184 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.181 6.143 -3.912 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.300 5.915 -6.081 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.635 6.417 -6.300 1.00 0.00 H new ATOM 71 N SER A 6 -2.920 2.952 -2.819 1.00 0.00 N ATOM 72 CA SER A 6 -2.317 1.670 -2.344 1.00 0.00 C ATOM 73 C SER A 6 -2.616 0.508 -3.358 1.00 0.00 C ATOM 74 O SER A 6 -3.357 0.689 -4.333 1.00 0.00 O ATOM 75 CB SER A 6 -2.775 1.363 -0.891 1.00 0.00 C ATOM 76 OG SER A 6 -4.183 1.158 -0.806 1.00 0.00 O ATOM 0 H SER A 6 -3.816 2.830 -3.291 1.00 0.00 H new ATOM 0 HA SER A 6 -1.232 1.767 -2.309 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.257 0.475 -0.528 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.489 2.188 -0.239 1.00 0.00 H new ATOM 0 HG SER A 6 -4.430 0.966 0.123 1.00 0.00 H new ATOM 82 N GLY A 7 -2.033 -0.695 -3.153 1.00 0.00 N ATOM 83 CA GLY A 7 -2.274 -1.835 -4.068 1.00 0.00 C ATOM 84 C GLY A 7 -1.479 -3.091 -3.681 1.00 0.00 C ATOM 85 O GLY A 7 -1.900 -3.834 -2.790 1.00 0.00 O ATOM 0 H GLY A 7 -1.404 -0.900 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.338 -2.072 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.008 -1.542 -5.084 1.00 0.00 H new ATOM 89 N LYS A 8 -0.340 -3.325 -4.357 1.00 0.00 N ATOM 90 CA LYS A 8 0.523 -4.513 -4.106 1.00 0.00 C ATOM 91 C LYS A 8 1.488 -4.342 -2.892 1.00 0.00 C ATOM 92 O LYS A 8 1.355 -5.089 -1.918 1.00 0.00 O ATOM 93 CB LYS A 8 1.223 -4.900 -5.445 1.00 0.00 C ATOM 94 CG LYS A 8 2.077 -6.191 -5.448 1.00 0.00 C ATOM 95 CD LYS A 8 1.282 -7.497 -5.235 1.00 0.00 C ATOM 96 CE LYS A 8 2.175 -8.747 -5.315 1.00 0.00 C ATOM 97 NZ LYS A 8 1.390 -9.976 -5.103 1.00 0.00 N ATOM 0 H LYS A 8 0.013 -2.707 -5.088 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.098 -5.351 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.454 -5.001 -6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.864 -4.070 -5.744 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.607 -6.256 -6.398 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.833 -6.111 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.792 -7.466 -4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.496 -7.567 -5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.663 -8.787 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.964 -8.682 -4.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.017 -10.803 -5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.945 -9.946 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.653 -10.047 -5.833 1.00 0.00 H new ATOM 110 N LEU A 9 2.447 -3.394 -2.951 1.00 0.00 N ATOM 111 CA LEU A 9 3.431 -3.161 -1.855 1.00 0.00 C ATOM 112 C LEU A 9 3.706 -1.645 -1.621 1.00 0.00 C ATOM 113 O LEU A 9 3.498 -1.173 -0.499 1.00 0.00 O ATOM 114 CB LEU A 9 4.718 -4.003 -2.126 1.00 0.00 C ATOM 115 CG LEU A 9 5.816 -4.006 -1.023 1.00 0.00 C ATOM 116 CD1 LEU A 9 5.353 -4.675 0.287 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.094 -4.696 -1.536 1.00 0.00 C ATOM 0 H LEU A 9 2.567 -2.770 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 9 3.007 -3.506 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.415 -5.035 -2.302 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.169 -3.641 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 9 6.025 -2.961 -0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.162 -4.646 1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.489 -4.141 0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.080 -5.712 0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.851 -4.689 -0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.866 -5.726 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.471 -4.162 -2.409 1.00 0.00 H new ATOM 129 N ILE A 10 4.187 -0.900 -2.641 1.00 0.00 N ATOM 130 CA ILE A 10 4.497 0.555 -2.511 1.00 0.00 C ATOM 131 C ILE A 10 3.960 1.347 -3.745 1.00 0.00 C ATOM 132 O ILE A 10 4.679 1.526 -4.733 1.00 0.00 O ATOM 133 CB ILE A 10 6.014 0.793 -2.124 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.314 2.228 -1.605 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.084 0.439 -3.194 1.00 0.00 C ATOM 136 CD1 ILE A 10 5.723 2.549 -0.227 1.00 0.00 C ATOM 0 H ILE A 10 4.372 -1.278 -3.570 1.00 0.00 H new ATOM 0 HA ILE A 10 3.954 0.978 -1.666 1.00 0.00 H new ATOM 0 HB ILE A 10 6.117 0.063 -1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.394 2.366 -1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.929 2.948 -2.327 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.078 0.650 -2.799 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.011 -0.619 -3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.915 1.037 -4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.984 3.570 0.052 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.638 2.449 -0.264 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.126 1.857 0.512 1.00 0.00 H new HETATM 148 N DAB A 11 2.693 1.826 -3.695 1.00 0.00 N HETATM 149 CA DAB A 11 2.090 2.629 -4.792 1.00 0.00 C HETATM 150 C DAB A 11 2.156 4.121 -4.350 1.00 0.00 C HETATM 151 O DAB A 11 1.219 4.650 -3.746 1.00 0.00 O HETATM 152 CB DAB A 11 0.660 2.097 -5.102 1.00 0.00 C HETATM 153 CG DAB A 11 -0.038 2.679 -6.355 1.00 0.00 C HETATM 154 ND DAB A 11 -0.574 4.046 -6.145 1.00 0.00 N HETATM 0 HG3 DAB A 11 0.672 2.697 -7.182 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -0.853 2.018 -6.649 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.716 1.014 -5.215 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.028 2.295 -4.237 1.00 0.00 H new HETATM 0 HA DAB A 11 2.630 2.541 -5.735 1.00 0.00 H new ATOM 162 N THR A 12 3.291 4.776 -4.655 1.00 0.00 N ATOM 163 CA THR A 12 3.532 6.205 -4.309 1.00 0.00 C ATOM 164 C THR A 12 3.653 7.059 -5.604 1.00 0.00 C ATOM 165 O THR A 12 4.321 6.677 -6.572 1.00 0.00 O ATOM 166 CB THR A 12 4.769 6.385 -3.379 1.00 0.00 C ATOM 167 OG1 THR A 12 5.936 5.781 -3.930 1.00 0.00 O ATOM 168 CG2 THR A 12 4.564 5.845 -1.953 1.00 0.00 C ATOM 0 H THR A 12 4.070 4.339 -5.147 1.00 0.00 H new ATOM 0 HA THR A 12 2.672 6.562 -3.743 1.00 0.00 H new ATOM 0 HB THR A 12 4.900 7.465 -3.310 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.692 5.915 -3.321 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.470 6.008 -1.369 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.730 6.366 -1.483 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.347 4.778 -1.996 1.00 0.00 H new ATOM 176 N THR A 13 3.016 8.246 -5.589 1.00 0.00 N ATOM 177 CA THR A 13 3.014 9.192 -6.738 1.00 0.00 C ATOM 178 C THR A 13 4.270 10.111 -6.639 1.00 0.00 C ATOM 179 O THR A 13 4.328 11.011 -5.794 1.00 0.00 O ATOM 180 CB THR A 13 1.669 9.986 -6.750 1.00 0.00 C ATOM 181 OG1 THR A 13 0.555 9.096 -6.755 1.00 0.00 O ATOM 182 CG2 THR A 13 1.495 10.912 -7.968 1.00 0.00 C ATOM 0 H THR A 13 2.487 8.582 -4.784 1.00 0.00 H new ATOM 0 HA THR A 13 3.076 8.662 -7.688 1.00 0.00 H new ATOM 0 HB THR A 13 1.707 10.596 -5.847 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.277 9.614 -6.761 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.536 11.426 -7.900 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.300 11.646 -7.985 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.525 10.320 -8.883 1.00 0.00 H new ATOM 190 N ALA A 14 5.260 9.874 -7.519 1.00 0.00 N ATOM 191 CA ALA A 14 6.519 10.660 -7.551 1.00 0.00 C ATOM 192 C ALA A 14 6.389 11.948 -8.397 1.00 0.00 C ATOM 193 O ALA A 14 6.574 13.073 -7.934 1.00 0.00 O ATOM 194 CB ALA A 14 7.658 9.751 -8.047 1.00 0.00 C ATOM 195 OXT ALA A 14 6.049 11.703 -9.707 1.00 0.00 O ATOM 0 H ALA A 14 5.216 9.139 -8.225 1.00 0.00 H new ATOM 0 HA ALA A 14 6.748 11.002 -6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.589 10.317 -8.075 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.769 8.904 -7.370 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.424 9.388 -9.048 1.00 0.00 H new TER 202 ALA A 14