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 85:sc= 0.841 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00333 USER MOD Single : A 13 THR OG1 : rot -88:sc= 0.799 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.157 -0.098 -5.483 1.00 0.00 C HETATM 2 O ACE A 1 -7.571 -1.144 -5.195 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.168 0.512 -4.518 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.842 1.512 -4.234 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.143 0.572 -5.002 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.243 -0.112 -3.627 1.00 0.00 H new ATOM 7 N ILE A 2 -7.966 0.582 -6.623 1.00 0.00 N ATOM 8 CA ILE A 2 -7.013 0.135 -7.683 1.00 0.00 C ATOM 9 C ILE A 2 -5.769 1.069 -7.588 1.00 0.00 C ATOM 10 O ILE A 2 -5.747 2.168 -8.152 1.00 0.00 O ATOM 11 CB ILE A 2 -7.679 0.067 -9.107 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.986 -0.782 -9.193 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.689 -0.396 -10.208 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.887 -2.269 -8.797 1.00 0.00 C ATOM 0 H ILE A 2 -8.455 1.449 -6.847 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.696 -0.895 -7.521 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.969 1.102 -9.289 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.737 -0.312 -8.557 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.357 -0.729 -10.217 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.202 -0.425 -11.170 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.854 0.302 -10.263 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.315 -1.391 -9.966 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.865 -2.740 -8.903 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.170 -2.772 -9.447 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.556 -2.349 -7.762 1.00 0.00 H new ATOM 26 N TRP A 3 -4.742 0.605 -6.858 1.00 0.00 N ATOM 27 CA TRP A 3 -3.472 1.349 -6.646 1.00 0.00 C ATOM 28 C TRP A 3 -2.356 0.321 -6.304 1.00 0.00 C ATOM 29 O TRP A 3 -2.531 -0.500 -5.399 1.00 0.00 O ATOM 30 CB TRP A 3 -3.600 2.486 -5.579 1.00 0.00 C ATOM 31 CG TRP A 3 -4.136 2.134 -4.177 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.475 2.299 -3.760 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.460 1.658 -3.064 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.651 1.947 -2.410 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.392 1.540 -2.002 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.100 1.310 -2.863 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.970 1.070 -0.734 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.709 0.846 -1.607 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.627 0.731 -0.558 1.00 0.00 C ATOM 0 H TRP A 3 -4.761 -0.302 -6.392 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.208 1.874 -7.564 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.613 2.932 -5.452 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.248 3.258 -5.995 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.269 2.653 -4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.508 1.983 -1.859 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.383 1.402 -3.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.673 0.976 0.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.678 0.570 -1.441 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.291 0.374 0.404 1.00 0.00 H new ATOM 50 N GLY A 4 -1.200 0.369 -6.999 1.00 0.00 N ATOM 51 CA GLY A 4 -0.067 -0.560 -6.733 1.00 0.00 C ATOM 52 C GLY A 4 0.539 -0.442 -5.315 1.00 0.00 C ATOM 53 O GLY A 4 0.367 -1.352 -4.500 1.00 0.00 O ATOM 0 H GLY A 4 -1.021 1.038 -7.748 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.410 -1.584 -6.884 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.718 -0.375 -7.466 1.00 0.00 H new HETATM 57 N DAB A 5 1.235 0.675 -5.037 1.00 0.00 N HETATM 58 CA DAB A 5 1.837 0.934 -3.705 1.00 0.00 C HETATM 59 C DAB A 5 1.806 2.463 -3.441 1.00 0.00 C HETATM 60 O DAB A 5 2.372 3.251 -4.207 1.00 0.00 O HETATM 61 CB DAB A 5 3.262 0.324 -3.579 1.00 0.00 C HETATM 62 CG DAB A 5 3.788 0.164 -2.129 1.00 0.00 C HETATM 63 ND DAB A 5 2.953 -0.709 -1.270 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.799 -0.241 -2.164 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.855 1.150 -1.669 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.264 -0.655 -4.059 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.959 0.953 -4.134 1.00 0.00 H new HETATM 0 HA DAB A 5 1.251 0.434 -2.934 1.00 0.00 H new HETATM 0 H DAB A 5 0.890 1.452 -5.601 1.00 0.00 H new ATOM 71 N SER A 6 1.149 2.866 -2.339 1.00 0.00 N ATOM 72 CA SER A 6 1.021 4.296 -1.946 1.00 0.00 C ATOM 73 C SER A 6 2.100 4.634 -0.876 1.00 0.00 C ATOM 74 O SER A 6 1.843 4.577 0.331 1.00 0.00 O ATOM 75 CB SER A 6 -0.427 4.565 -1.470 1.00 0.00 C ATOM 76 OG SER A 6 -1.353 4.460 -2.547 1.00 0.00 O ATOM 0 H SER A 6 0.692 2.221 -1.694 1.00 0.00 H new ATOM 0 HA SER A 6 1.202 4.957 -2.794 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.693 3.854 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.489 5.560 -1.030 1.00 0.00 H new ATOM 0 HG SER A 6 -1.614 3.523 -2.664 1.00 0.00 H new ATOM 82 N GLY A 7 3.314 4.979 -1.343 1.00 0.00 N ATOM 83 CA GLY A 7 4.451 5.323 -0.462 1.00 0.00 C ATOM 84 C GLY A 7 5.571 4.280 -0.589 1.00 0.00 C ATOM 85 O GLY A 7 6.416 4.386 -1.484 1.00 0.00 O ATOM 0 H GLY A 7 3.536 5.028 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.834 6.309 -0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.113 5.376 0.573 1.00 0.00 H new ATOM 89 N LYS A 8 5.574 3.288 0.318 1.00 0.00 N ATOM 90 CA LYS A 8 6.597 2.203 0.324 1.00 0.00 C ATOM 91 C LYS A 8 6.090 0.939 1.084 1.00 0.00 C ATOM 92 O LYS A 8 5.866 -0.093 0.445 1.00 0.00 O ATOM 93 CB LYS A 8 7.988 2.718 0.818 1.00 0.00 C ATOM 94 CG LYS A 8 9.190 1.752 0.659 1.00 0.00 C ATOM 95 CD LYS A 8 9.540 1.296 -0.776 1.00 0.00 C ATOM 96 CE LYS A 8 9.956 2.432 -1.732 1.00 0.00 C ATOM 97 NZ LYS A 8 10.323 1.899 -3.061 1.00 0.00 N ATOM 0 H LYS A 8 4.881 3.206 1.062 1.00 0.00 H new ATOM 0 HA LYS A 8 6.754 1.885 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.219 3.638 0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.899 2.978 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.070 2.234 1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.992 0.863 1.258 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.351 0.569 -0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.677 0.782 -1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.137 3.143 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.800 2.977 -1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.599 2.683 -3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.120 1.238 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.508 1.400 -3.472 1.00 0.00 H new ATOM 111 N LEU A 9 5.920 1.004 2.423 1.00 0.00 N ATOM 112 CA LEU A 9 5.466 -0.155 3.244 1.00 0.00 C ATOM 113 C LEU A 9 3.940 -0.495 3.190 1.00 0.00 C ATOM 114 O LEU A 9 3.619 -1.683 3.294 1.00 0.00 O ATOM 115 CB LEU A 9 6.018 0.046 4.691 1.00 0.00 C ATOM 116 CG LEU A 9 5.821 -1.112 5.714 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.567 -2.402 5.318 1.00 0.00 C ATOM 118 CD2 LEU A 9 6.261 -0.669 7.123 1.00 0.00 C ATOM 0 H LEU A 9 6.090 1.850 2.967 1.00 0.00 H new ATOM 0 HA LEU A 9 5.882 -1.058 2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.087 0.248 4.616 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.553 0.941 5.105 1.00 0.00 H new ATOM 0 HG LEU A 9 4.756 -1.343 5.713 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.390 -3.170 6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.203 -2.750 4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.636 -2.198 5.252 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.116 -1.491 7.824 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.314 -0.389 7.104 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.664 0.187 7.438 1.00 0.00 H new ATOM 130 N ILE A 10 3.006 0.474 3.033 1.00 0.00 N ATOM 131 CA ILE A 10 1.541 0.184 2.994 1.00 0.00 C ATOM 132 C ILE A 10 1.115 -0.218 1.544 1.00 0.00 C ATOM 133 O ILE A 10 0.966 0.620 0.650 1.00 0.00 O ATOM 134 CB ILE A 10 0.680 1.311 3.672 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.679 2.707 2.972 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.996 1.463 5.182 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.600 2.988 2.169 1.00 0.00 C ATOM 0 H ILE A 10 3.234 1.463 2.931 1.00 0.00 H new ATOM 0 HA ILE A 10 1.328 -0.684 3.618 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.336 0.939 3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.803 3.483 3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.539 2.771 2.305 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.376 2.253 5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.786 0.524 5.694 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.048 1.719 5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.532 3.974 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.715 2.233 1.391 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.462 2.956 2.835 1.00 0.00 H new ATOM 149 N ASP A 11 0.983 -1.537 1.327 1.00 0.00 N ATOM 150 CA ASP A 11 0.583 -2.146 0.029 1.00 0.00 C ATOM 151 C ASP A 11 -0.583 -3.129 0.367 1.00 0.00 C ATOM 152 O ASP A 11 -0.362 -4.337 0.512 1.00 0.00 O ATOM 153 CB ASP A 11 1.814 -2.848 -0.636 1.00 0.00 C ATOM 154 CG ASP A 11 2.871 -2.041 -1.432 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.599 -2.652 -2.218 1.00 0.00 O ATOM 0 H ASP A 11 1.152 -2.230 2.056 1.00 0.00 H new ATOM 0 HA ASP A 11 0.244 -1.411 -0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.347 -3.373 0.157 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.420 -3.607 -1.311 1.00 0.00 H new ATOM 160 N THR A 12 -1.824 -2.611 0.498 1.00 0.00 N ATOM 161 CA THR A 12 -3.020 -3.431 0.854 1.00 0.00 C ATOM 162 C THR A 12 -3.838 -3.838 -0.408 1.00 0.00 C ATOM 163 O THR A 12 -3.663 -4.960 -0.893 1.00 0.00 O ATOM 164 CB THR A 12 -3.851 -2.768 2.003 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.264 -1.448 1.657 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.126 -2.698 3.360 1.00 0.00 C ATOM 0 H THR A 12 -2.032 -1.622 0.363 1.00 0.00 H new ATOM 0 HA THR A 12 -2.681 -4.378 1.273 1.00 0.00 H new ATOM 0 HB THR A 12 -4.710 -3.429 2.118 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.781 -1.063 2.395 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.776 -2.224 4.096 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.877 -3.706 3.692 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.212 -2.114 3.254 1.00 0.00 H new ATOM 174 N THR A 13 -4.711 -2.958 -0.941 1.00 0.00 N ATOM 175 CA THR A 13 -5.554 -3.259 -2.132 1.00 0.00 C ATOM 176 C THR A 13 -4.829 -2.844 -3.449 1.00 0.00 C ATOM 177 O THR A 13 -4.566 -1.661 -3.689 1.00 0.00 O ATOM 178 CB THR A 13 -6.991 -2.678 -1.954 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.804 -3.066 -3.056 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.128 -1.155 -1.786 1.00 0.00 C ATOM 0 H THR A 13 -4.856 -2.021 -0.565 1.00 0.00 H new ATOM 0 HA THR A 13 -5.695 -4.336 -2.220 1.00 0.00 H new ATOM 0 HB THR A 13 -7.310 -3.100 -1.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.718 -2.405 -3.775 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.180 -0.895 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.578 -0.836 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.723 -0.654 -2.665 1.00 0.00 H new ATOM 188 N ALA A 14 -4.530 -3.848 -4.295 1.00 0.00 N ATOM 189 CA ALA A 14 -3.835 -3.649 -5.591 1.00 0.00 C ATOM 190 C ALA A 14 -4.762 -3.155 -6.727 1.00 0.00 C ATOM 191 O ALA A 14 -5.960 -3.423 -6.819 1.00 0.00 O ATOM 192 CB ALA A 14 -3.172 -4.982 -5.980 1.00 0.00 C ATOM 193 OXT ALA A 14 -4.083 -2.396 -7.645 1.00 0.00 O ATOM 0 H ALA A 14 -4.762 -4.823 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.096 -2.859 -5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.652 -4.866 -6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.458 -5.272 -5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.936 -5.754 -6.076 1.00 0.00 H new TER 200 ALA A 14