USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 HD1 : 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 180:sc= 0.181 USER MOD Single : A 13 THR OG1 : rot 37:sc= 0.183 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.393 11.682 -4.326 1.00 0.00 C HETATM 2 O ACE A 1 6.286 12.176 -4.102 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.667 12.456 -4.002 1.00 0.00 C HETATM 0 H1 ACE A 1 9.261 11.894 -3.281 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.246 12.602 -4.914 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.406 13.426 -3.579 1.00 0.00 H new ATOM 7 N ILE A 2 7.577 10.456 -4.838 1.00 0.00 N ATOM 8 CA ILE A 2 6.454 9.554 -5.223 1.00 0.00 C ATOM 9 C ILE A 2 5.914 8.849 -3.942 1.00 0.00 C ATOM 10 O ILE A 2 6.637 8.073 -3.304 1.00 0.00 O ATOM 11 CB ILE A 2 6.842 8.543 -6.369 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.541 9.168 -7.618 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.645 7.671 -6.833 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.765 10.255 -8.385 1.00 0.00 C ATOM 0 H ILE A 2 8.500 10.053 -5.001 1.00 0.00 H new ATOM 0 HA ILE A 2 5.653 10.153 -5.656 1.00 0.00 H new ATOM 0 HB ILE A 2 7.588 7.915 -5.882 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.491 9.594 -7.296 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.773 8.362 -8.315 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.972 6.995 -7.623 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.270 7.090 -5.990 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.851 8.315 -7.212 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.363 10.603 -9.227 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.826 9.841 -8.753 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.556 11.092 -7.718 1.00 0.00 H new ATOM 26 N TRP A 3 4.641 9.120 -3.588 1.00 0.00 N ATOM 27 CA TRP A 3 4.009 8.528 -2.384 1.00 0.00 C ATOM 28 C TRP A 3 2.481 8.331 -2.606 1.00 0.00 C ATOM 29 O TRP A 3 1.703 9.291 -2.585 1.00 0.00 O ATOM 30 CB TRP A 3 4.318 9.391 -1.116 1.00 0.00 C ATOM 31 CG TRP A 3 4.923 8.567 0.020 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.301 8.360 0.219 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.282 7.784 0.960 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.544 7.480 1.291 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.275 7.129 1.732 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.906 7.517 1.182 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.898 6.200 2.731 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.558 6.608 2.182 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.539 5.962 2.945 1.00 0.00 C ATOM 0 H TRP A 3 4.029 9.743 -4.115 1.00 0.00 H new ATOM 0 HA TRP A 3 4.438 7.541 -2.211 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.006 10.193 -1.385 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.399 9.863 -0.769 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.076 8.819 -0.377 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.444 7.172 1.659 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.146 8.006 0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.646 5.686 3.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.515 6.399 2.371 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.238 5.266 3.714 1.00 0.00 H new ATOM 50 N GLY A 4 2.071 7.071 -2.816 1.00 0.00 N ATOM 51 CA GLY A 4 0.651 6.699 -3.014 1.00 0.00 C ATOM 52 C GLY A 4 0.494 5.232 -2.583 1.00 0.00 C ATOM 53 O GLY A 4 0.604 4.334 -3.421 1.00 0.00 O ATOM 0 H GLY A 4 2.710 6.277 -2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.000 7.344 -2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.363 6.825 -4.058 1.00 0.00 H new ATOM 57 N ASP A 5 0.253 5.007 -1.277 1.00 0.00 N ATOM 58 CA ASP A 5 0.123 3.641 -0.700 1.00 0.00 C ATOM 59 C ASP A 5 -1.207 3.515 0.094 1.00 0.00 C ATOM 60 O ASP A 5 -1.479 4.294 1.013 1.00 0.00 O ATOM 61 CB ASP A 5 1.350 3.324 0.209 1.00 0.00 C ATOM 62 CG ASP A 5 2.683 3.121 -0.546 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.963 2.013 -1.009 1.00 0.00 O ATOM 0 H ASP A 5 0.143 5.755 -0.592 1.00 0.00 H new ATOM 0 HA ASP A 5 0.102 2.913 -1.511 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.474 4.138 0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.134 2.424 0.785 1.00 0.00 H new ATOM 68 N SER A 6 -2.019 2.512 -0.282 1.00 0.00 N ATOM 69 CA SER A 6 -3.319 2.206 0.354 1.00 0.00 C ATOM 70 C SER A 6 -3.369 0.661 0.506 1.00 0.00 C ATOM 71 O SER A 6 -3.560 -0.069 -0.474 1.00 0.00 O ATOM 72 CB SER A 6 -4.484 2.789 -0.477 1.00 0.00 C ATOM 73 OG SER A 6 -5.727 2.567 0.182 1.00 0.00 O ATOM 0 H SER A 6 -1.790 1.879 -1.048 1.00 0.00 H new ATOM 0 HA SER A 6 -3.424 2.669 1.335 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.332 3.858 -0.628 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.501 2.327 -1.464 1.00 0.00 H new ATOM 0 HG SER A 6 -6.454 2.944 -0.356 1.00 0.00 H new ATOM 79 N GLY A 7 -3.177 0.174 1.746 1.00 0.00 N ATOM 80 CA GLY A 7 -3.150 -1.278 2.045 1.00 0.00 C ATOM 81 C GLY A 7 -1.689 -1.732 2.223 1.00 0.00 C ATOM 82 O GLY A 7 -1.209 -1.849 3.354 1.00 0.00 O ATOM 0 H GLY A 7 -3.037 0.766 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.721 -1.486 2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.621 -1.837 1.236 1.00 0.00 H new ATOM 86 N LYS A 8 -0.990 -1.969 1.095 1.00 0.00 N ATOM 87 CA LYS A 8 0.435 -2.371 1.086 1.00 0.00 C ATOM 88 C LYS A 8 1.300 -1.076 1.176 1.00 0.00 C ATOM 89 O LYS A 8 1.304 -0.257 0.250 1.00 0.00 O ATOM 90 CB LYS A 8 0.727 -3.213 -0.185 1.00 0.00 C ATOM 91 CG LYS A 8 2.120 -3.888 -0.193 1.00 0.00 C ATOM 92 CD LYS A 8 2.481 -4.622 -1.502 1.00 0.00 C ATOM 93 CE LYS A 8 1.681 -5.915 -1.754 1.00 0.00 C ATOM 94 NZ LYS A 8 2.126 -6.580 -2.996 1.00 0.00 N ATOM 0 H LYS A 8 -1.396 -1.888 0.163 1.00 0.00 H new ATOM 0 HA LYS A 8 0.683 -3.003 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.038 -3.983 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.642 -2.570 -1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.877 -3.128 0.000 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.167 -4.601 0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.322 -3.943 -2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.543 -4.865 -1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.804 -6.593 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.618 -5.682 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.572 -7.448 -3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.985 -5.939 -3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.134 -6.822 -2.918 1.00 0.00 H new ATOM 108 N LEU A 9 2.020 -0.907 2.301 1.00 0.00 N ATOM 109 CA LEU A 9 2.875 0.281 2.548 1.00 0.00 C ATOM 110 C LEU A 9 4.353 -0.076 2.242 1.00 0.00 C ATOM 111 O LEU A 9 5.090 -0.570 3.102 1.00 0.00 O ATOM 112 CB LEU A 9 2.611 0.803 3.993 1.00 0.00 C ATOM 113 CG LEU A 9 3.027 2.273 4.298 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.402 2.743 5.628 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.551 2.504 4.348 1.00 0.00 C ATOM 0 H LEU A 9 2.029 -1.584 3.064 1.00 0.00 H new ATOM 0 HA LEU A 9 2.629 1.106 1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.546 0.702 4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.136 0.150 4.691 1.00 0.00 H new ATOM 0 HG LEU A 9 2.648 2.859 3.461 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.702 3.772 5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.316 2.689 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.746 2.101 6.439 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.753 3.553 4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.988 1.881 5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.991 2.242 3.386 1.00 0.00 H new ATOM 127 N ILE A 10 4.756 0.174 0.985 1.00 0.00 N ATOM 128 CA ILE A 10 6.152 -0.069 0.510 1.00 0.00 C ATOM 129 C ILE A 10 6.611 1.002 -0.540 1.00 0.00 C ATOM 130 O ILE A 10 7.061 0.661 -1.638 1.00 0.00 O ATOM 131 CB ILE A 10 6.409 -1.588 0.157 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.913 -1.984 0.089 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.698 -2.108 -1.120 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.705 -1.779 1.390 1.00 0.00 C ATOM 0 H ILE A 10 4.138 0.548 0.265 1.00 0.00 H new ATOM 0 HA ILE A 10 6.841 0.098 1.338 1.00 0.00 H new ATOM 0 HB ILE A 10 5.950 -2.082 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.983 -3.033 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.389 -1.405 -0.702 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.942 -3.160 -1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.620 -1.998 -1.006 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.033 -1.532 -1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.740 -2.084 1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.675 -0.727 1.672 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.262 -2.381 2.184 1.00 0.00 H new HETATM 146 N DAB A 11 6.539 2.302 -0.177 1.00 0.00 N HETATM 147 CA DAB A 11 6.959 3.425 -1.072 1.00 0.00 C HETATM 148 C DAB A 11 8.426 3.908 -0.832 1.00 0.00 C HETATM 149 O DAB A 11 9.114 4.154 -1.828 1.00 0.00 O HETATM 150 CB DAB A 11 5.936 4.596 -1.072 1.00 0.00 C HETATM 151 CG DAB A 11 4.554 4.272 -1.691 1.00 0.00 C HETATM 152 ND DAB A 11 3.457 4.207 -0.698 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.313 5.030 -2.436 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.615 3.318 -2.215 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.786 4.925 -0.044 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.370 5.435 -1.615 1.00 0.00 H new HETATM 0 HA DAB A 11 6.959 3.008 -2.079 1.00 0.00 H new ATOM 160 N THR A 12 8.924 4.062 0.423 1.00 0.00 N ATOM 161 CA THR A 12 10.317 4.503 0.698 1.00 0.00 C ATOM 162 C THR A 12 11.207 3.227 0.792 1.00 0.00 C ATOM 163 O THR A 12 11.299 2.595 1.851 1.00 0.00 O ATOM 164 CB THR A 12 10.411 5.428 1.954 1.00 0.00 C ATOM 165 OG1 THR A 12 9.493 6.511 1.849 1.00 0.00 O ATOM 166 CG2 THR A 12 11.803 6.056 2.154 1.00 0.00 C ATOM 0 H THR A 12 8.377 3.886 1.265 1.00 0.00 H new ATOM 0 HA THR A 12 10.683 5.130 -0.115 1.00 0.00 H new ATOM 0 HB THR A 12 10.186 4.777 2.799 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.564 7.079 2.645 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.794 6.685 3.044 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.544 5.266 2.275 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.057 6.662 1.284 1.00 0.00 H new ATOM 174 N THR A 13 11.849 2.861 -0.332 1.00 0.00 N ATOM 175 CA THR A 13 12.726 1.659 -0.421 1.00 0.00 C ATOM 176 C THR A 13 14.212 2.118 -0.416 1.00 0.00 C ATOM 177 O THR A 13 14.732 2.606 -1.426 1.00 0.00 O ATOM 178 CB THR A 13 12.363 0.777 -1.657 1.00 0.00 C ATOM 179 OG1 THR A 13 12.405 1.527 -2.870 1.00 0.00 O ATOM 180 CG2 THR A 13 10.988 0.092 -1.565 1.00 0.00 C ATOM 0 H THR A 13 11.781 3.382 -1.206 1.00 0.00 H new ATOM 0 HA THR A 13 12.566 1.020 0.447 1.00 0.00 H new ATOM 0 HB THR A 13 13.125 -0.002 -1.659 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.146 2.168 -2.833 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.816 -0.500 -2.464 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.964 -0.559 -0.691 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.209 0.850 -1.475 1.00 0.00 H new ATOM 188 N ALA A 14 14.890 1.952 0.737 1.00 0.00 N ATOM 189 CA ALA A 14 16.313 2.342 0.904 1.00 0.00 C ATOM 190 C ALA A 14 17.288 1.229 0.451 1.00 0.00 C ATOM 191 O ALA A 14 18.122 1.394 -0.438 1.00 0.00 O ATOM 192 CB ALA A 14 16.545 2.756 2.369 1.00 0.00 C ATOM 193 OXT ALA A 14 17.125 0.053 1.142 1.00 0.00 O ATOM 0 H ALA A 14 14.474 1.547 1.576 1.00 0.00 H new ATOM 0 HA ALA A 14 16.524 3.191 0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.587 3.045 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.900 3.599 2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.313 1.917 3.025 1.00 0.00 H new TER 200 ALA A 14