USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 47:sc= 0.0528 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.371 4.096 -1.916 1.00 0.00 C HETATM 2 O ACE A 1 -5.715 4.729 -2.744 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.760 4.576 -1.507 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.495 3.807 -1.745 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.776 4.774 -0.435 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.003 5.490 -2.049 1.00 0.00 H new ATOM 7 N ILE A 2 -5.950 2.963 -1.335 1.00 0.00 N ATOM 8 CA ILE A 2 -4.617 2.350 -1.623 1.00 0.00 C ATOM 9 C ILE A 2 -4.810 1.374 -2.823 1.00 0.00 C ATOM 10 O ILE A 2 -5.600 0.428 -2.739 1.00 0.00 O ATOM 11 CB ILE A 2 -3.988 1.616 -0.380 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.071 2.358 0.991 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.526 1.166 -0.647 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.368 3.723 1.096 1.00 0.00 C ATOM 0 H ILE A 2 -6.506 2.440 -0.658 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.905 3.138 -1.868 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.639 0.749 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.124 2.501 1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.653 1.703 1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.132 0.664 0.237 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.505 0.479 -1.493 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.912 2.038 -0.873 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.505 4.126 2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.304 3.600 0.896 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.797 4.410 0.367 1.00 0.00 H new ATOM 26 N TRP A 3 -4.088 1.608 -3.932 1.00 0.00 N ATOM 27 CA TRP A 3 -4.178 0.745 -5.144 1.00 0.00 C ATOM 28 C TRP A 3 -2.730 0.524 -5.650 1.00 0.00 C ATOM 29 O TRP A 3 -2.131 1.411 -6.271 1.00 0.00 O ATOM 30 CB TRP A 3 -5.121 1.351 -6.222 1.00 0.00 C ATOM 31 CG TRP A 3 -6.605 1.394 -5.820 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.317 2.547 -5.421 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.494 0.342 -5.676 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.637 2.240 -5.040 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.723 0.867 -5.204 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.341 -1.055 -5.877 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.811 0.002 -4.938 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.427 -1.888 -5.606 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.642 -1.370 -5.141 1.00 0.00 C ATOM 0 H TRP A 3 -3.433 2.385 -4.024 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.630 -0.217 -4.903 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.789 2.364 -6.448 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.023 0.771 -7.140 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.899 3.543 -5.410 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.362 2.880 -4.718 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.406 -1.463 -6.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.753 0.395 -4.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.329 -2.953 -5.758 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.462 -2.042 -4.936 1.00 0.00 H new ATOM 50 N GLY A 4 -2.173 -0.667 -5.360 1.00 0.00 N ATOM 51 CA GLY A 4 -0.789 -1.023 -5.748 1.00 0.00 C ATOM 52 C GLY A 4 0.173 -0.752 -4.579 1.00 0.00 C ATOM 53 O GLY A 4 0.365 -1.624 -3.726 1.00 0.00 O ATOM 0 H GLY A 4 -2.662 -1.406 -4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.742 -2.074 -6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.487 -0.443 -6.620 1.00 0.00 H new HETATM 57 N DAB A 5 0.768 0.454 -4.555 1.00 0.00 N HETATM 58 CA DAB A 5 1.700 0.867 -3.476 1.00 0.00 C HETATM 59 C DAB A 5 1.643 2.408 -3.318 1.00 0.00 C HETATM 60 O DAB A 5 1.914 3.153 -4.267 1.00 0.00 O HETATM 61 CB DAB A 5 3.154 0.362 -3.721 1.00 0.00 C HETATM 62 CG DAB A 5 4.040 0.242 -2.450 1.00 0.00 C HETATM 63 ND DAB A 5 3.509 -0.689 -1.424 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.036 -0.090 -2.745 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.152 1.230 -2.004 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.105 -0.614 -4.203 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.643 1.039 -4.422 1.00 0.00 H new HETATM 0 HA DAB A 5 1.380 0.400 -2.544 1.00 0.00 H new HETATM 0 H DAB A 5 0.221 1.156 -5.053 1.00 0.00 H new ATOM 71 N SER A 6 1.295 2.872 -2.104 1.00 0.00 N ATOM 72 CA SER A 6 1.202 4.323 -1.788 1.00 0.00 C ATOM 73 C SER A 6 2.375 4.695 -0.836 1.00 0.00 C ATOM 74 O SER A 6 2.223 4.706 0.390 1.00 0.00 O ATOM 75 CB SER A 6 -0.194 4.637 -1.201 1.00 0.00 C ATOM 76 OG SER A 6 -1.225 4.393 -2.155 1.00 0.00 O ATOM 0 H SER A 6 1.071 2.264 -1.316 1.00 0.00 H new ATOM 0 HA SER A 6 1.301 4.936 -2.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.364 4.026 -0.315 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.230 5.679 -0.882 1.00 0.00 H new ATOM 0 HG SER A 6 -2.096 4.599 -1.755 1.00 0.00 H new ATOM 82 N GLY A 7 3.556 4.984 -1.417 1.00 0.00 N ATOM 83 CA GLY A 7 4.765 5.343 -0.644 1.00 0.00 C ATOM 84 C GLY A 7 5.796 4.203 -0.642 1.00 0.00 C ATOM 85 O GLY A 7 6.660 4.152 -1.522 1.00 0.00 O ATOM 0 H GLY A 7 3.700 4.976 -2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.215 6.240 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.484 5.582 0.382 1.00 0.00 H new ATOM 89 N LYS A 8 5.705 3.307 0.359 1.00 0.00 N ATOM 90 CA LYS A 8 6.640 2.151 0.495 1.00 0.00 C ATOM 91 C LYS A 8 6.022 0.988 1.330 1.00 0.00 C ATOM 92 O LYS A 8 5.775 -0.082 0.768 1.00 0.00 O ATOM 93 CB LYS A 8 8.046 2.610 1.003 1.00 0.00 C ATOM 94 CG LYS A 8 9.167 1.541 1.039 1.00 0.00 C ATOM 95 CD LYS A 8 9.591 1.004 -0.344 1.00 0.00 C ATOM 96 CE LYS A 8 10.750 -0.006 -0.254 1.00 0.00 C ATOM 97 NZ LYS A 8 11.123 -0.505 -1.594 1.00 0.00 N ATOM 0 H LYS A 8 4.996 3.353 1.091 1.00 0.00 H new ATOM 0 HA LYS A 8 6.800 1.735 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.382 3.432 0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.928 3.010 2.010 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.041 1.967 1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.832 0.704 1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.735 0.529 -0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.889 1.839 -0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.613 0.466 0.215 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.460 -0.843 0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.906 -1.184 -1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.304 -0.975 -2.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.422 0.293 -2.191 1.00 0.00 H new ATOM 111 N LEU A 9 5.792 1.171 2.650 1.00 0.00 N ATOM 112 CA LEU A 9 5.231 0.111 3.540 1.00 0.00 C ATOM 113 C LEU A 9 3.746 -0.314 3.321 1.00 0.00 C ATOM 114 O LEU A 9 3.438 -1.495 3.510 1.00 0.00 O ATOM 115 CB LEU A 9 5.607 0.400 5.029 1.00 0.00 C ATOM 116 CG LEU A 9 4.925 1.513 5.887 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.891 2.909 5.237 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.536 1.121 6.427 1.00 0.00 C ATOM 0 H LEU A 9 5.986 2.049 3.132 1.00 0.00 H new ATOM 0 HA LEU A 9 5.726 -0.806 3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.464 -0.536 5.569 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.676 0.615 5.040 1.00 0.00 H new ATOM 0 HG LEU A 9 5.596 1.596 6.742 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.398 3.611 5.909 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.910 3.245 5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.341 2.860 4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.127 1.945 7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.869 0.903 5.593 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.627 0.237 7.059 1.00 0.00 H new ATOM 130 N ILE A 10 2.843 0.609 2.931 1.00 0.00 N ATOM 131 CA ILE A 10 1.402 0.295 2.697 1.00 0.00 C ATOM 132 C ILE A 10 1.212 -0.159 1.211 1.00 0.00 C ATOM 133 O ILE A 10 1.119 0.659 0.290 1.00 0.00 O ATOM 134 CB ILE A 10 0.476 1.450 3.224 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.041 1.102 3.228 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.676 2.822 2.533 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.465 -0.057 4.144 1.00 0.00 C ATOM 0 H ILE A 10 3.081 1.588 2.768 1.00 0.00 H new ATOM 0 HA ILE A 10 1.071 -0.557 3.291 1.00 0.00 H new ATOM 0 HB ILE A 10 0.815 1.547 4.255 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.597 1.993 3.521 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.341 0.861 2.208 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.008 3.551 2.967 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.703 3.157 2.679 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.474 2.725 1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.542 -0.208 4.065 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.947 -0.967 3.842 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.207 0.182 5.176 1.00 0.00 H new ATOM 149 N ASP A 11 1.192 -1.490 1.011 1.00 0.00 N ATOM 150 CA ASP A 11 1.045 -2.132 -0.323 1.00 0.00 C ATOM 151 C ASP A 11 -0.165 -3.113 -0.273 1.00 0.00 C ATOM 152 O ASP A 11 0.002 -4.318 -0.057 1.00 0.00 O ATOM 153 CB ASP A 11 2.411 -2.800 -0.714 1.00 0.00 C ATOM 154 CG ASP A 11 3.352 -2.005 -1.649 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.890 -2.586 -2.596 1.00 0.00 O ATOM 0 H ASP A 11 1.278 -2.162 1.773 1.00 0.00 H new ATOM 0 HA ASP A 11 0.822 -1.411 -1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.955 -3.017 0.205 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.194 -3.757 -1.189 1.00 0.00 H new ATOM 160 N THR A 12 -1.390 -2.580 -0.468 1.00 0.00 N ATOM 161 CA THR A 12 -2.647 -3.381 -0.458 1.00 0.00 C ATOM 162 C THR A 12 -3.636 -2.819 -1.523 1.00 0.00 C ATOM 163 O THR A 12 -3.789 -1.602 -1.666 1.00 0.00 O ATOM 164 CB THR A 12 -3.261 -3.454 0.978 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.359 -4.359 0.981 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.744 -2.130 1.605 1.00 0.00 C ATOM 0 H THR A 12 -1.542 -1.586 -0.637 1.00 0.00 H new ATOM 0 HA THR A 12 -2.424 -4.412 -0.734 1.00 0.00 H new ATOM 0 HB THR A 12 -2.424 -3.780 1.595 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.742 -4.405 1.882 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.146 -2.324 2.599 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.906 -1.437 1.681 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.521 -1.693 0.978 1.00 0.00 H new ATOM 174 N THR A 13 -4.337 -3.713 -2.248 1.00 0.00 N ATOM 175 CA THR A 13 -5.333 -3.308 -3.289 1.00 0.00 C ATOM 176 C THR A 13 -6.754 -3.199 -2.647 1.00 0.00 C ATOM 177 O THR A 13 -7.595 -4.095 -2.773 1.00 0.00 O ATOM 178 CB THR A 13 -5.281 -4.247 -4.535 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.431 -5.615 -4.165 1.00 0.00 O ATOM 180 CG2 THR A 13 -4.004 -4.108 -5.381 1.00 0.00 C ATOM 0 H THR A 13 -4.240 -4.723 -2.140 1.00 0.00 H new ATOM 0 HA THR A 13 -5.074 -2.320 -3.669 1.00 0.00 H new ATOM 0 HB THR A 13 -6.120 -3.922 -5.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.183 -5.705 -3.543 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.050 -4.796 -6.226 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.921 -3.086 -5.750 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.134 -4.344 -4.768 1.00 0.00 H new ATOM 188 N ALA A 14 -6.998 -2.075 -1.946 1.00 0.00 N ATOM 189 CA ALA A 14 -8.280 -1.787 -1.262 1.00 0.00 C ATOM 190 C ALA A 14 -8.367 -0.261 -1.051 1.00 0.00 C ATOM 191 O ALA A 14 -7.626 0.359 -0.276 1.00 0.00 O ATOM 192 CB ALA A 14 -8.385 -2.544 0.079 1.00 0.00 C ATOM 193 OXT ALA A 14 -9.356 0.305 -1.831 1.00 0.00 O ATOM 0 H ALA A 14 -6.307 -1.333 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.114 -2.129 -1.874 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.337 -2.311 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.324 -3.617 -0.103 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.568 -2.240 0.733 1.00 0.00 H new TER 200 ALA A 14