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 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 NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 50:sc= 0.109 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 42:sc= 0.163 USER MOD Single : A 13 THR OG1 : rot 32:sc= 0.73 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.509 -6.911 -10.128 1.00 0.00 C HETATM 2 O ACE A 1 -0.998 -5.845 -10.479 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.966 -8.238 -10.645 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.633 -8.847 -9.805 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.751 -8.766 -11.187 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.126 -8.052 -11.314 1.00 0.00 H new ATOM 7 N ILE A 2 -2.545 -7.003 -9.283 1.00 0.00 N ATOM 8 CA ILE A 2 -3.207 -5.808 -8.674 1.00 0.00 C ATOM 9 C ILE A 2 -2.454 -5.488 -7.345 1.00 0.00 C ATOM 10 O ILE A 2 -2.460 -6.300 -6.414 1.00 0.00 O ATOM 11 CB ILE A 2 -4.756 -6.001 -8.469 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.545 -6.516 -9.713 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.447 -4.728 -7.911 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.479 -5.658 -10.990 1.00 0.00 C ATOM 0 H ILE A 2 -2.955 -7.892 -8.995 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.137 -4.959 -9.355 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.799 -6.800 -7.729 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.179 -7.514 -9.956 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.592 -6.621 -9.430 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.514 -4.917 -7.789 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.011 -4.471 -6.946 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.302 -3.901 -8.606 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.069 -6.129 -11.776 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.878 -4.665 -10.782 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.443 -5.572 -11.317 1.00 0.00 H new ATOM 26 N TRP A 3 -1.802 -4.312 -7.283 1.00 0.00 N ATOM 27 CA TRP A 3 -1.036 -3.867 -6.086 1.00 0.00 C ATOM 28 C TRP A 3 -1.151 -2.324 -5.968 1.00 0.00 C ATOM 29 O TRP A 3 -0.647 -1.584 -6.823 1.00 0.00 O ATOM 30 CB TRP A 3 0.462 -4.289 -6.158 1.00 0.00 C ATOM 31 CG TRP A 3 0.733 -5.767 -5.851 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.819 -6.812 -6.797 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.937 -6.363 -4.618 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.059 -8.054 -6.181 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.135 -7.751 -4.831 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.983 -5.822 -3.307 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.388 -8.608 -3.734 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.241 -6.687 -2.242 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.439 -8.058 -2.452 1.00 0.00 C ATOM 0 H TRP A 3 -1.786 -3.642 -8.052 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.460 -4.350 -5.206 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.840 -4.065 -7.156 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.031 -3.677 -5.457 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.713 -6.675 -7.863 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.155 -8.967 -6.626 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.822 -4.768 -3.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.539 -9.667 -3.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.289 -6.292 -1.238 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.635 -8.701 -1.607 1.00 0.00 H new ATOM 50 N GLY A 4 -1.802 -1.847 -4.892 1.00 0.00 N ATOM 51 CA GLY A 4 -1.967 -0.398 -4.627 1.00 0.00 C ATOM 52 C GLY A 4 -0.825 0.115 -3.730 1.00 0.00 C ATOM 53 O GLY A 4 -0.974 0.155 -2.506 1.00 0.00 O ATOM 0 H GLY A 4 -2.227 -2.446 -4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.975 0.152 -5.568 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.927 -0.217 -4.144 1.00 0.00 H new HETATM 57 N DAB A 5 0.298 0.500 -4.363 1.00 0.00 N HETATM 58 CA DAB A 5 1.507 0.993 -3.649 1.00 0.00 C HETATM 59 C DAB A 5 1.677 2.522 -3.858 1.00 0.00 C HETATM 60 O DAB A 5 1.746 3.003 -4.996 1.00 0.00 O HETATM 61 CB DAB A 5 2.764 0.192 -4.117 1.00 0.00 C HETATM 62 CG DAB A 5 3.845 -0.047 -3.029 1.00 0.00 C HETATM 63 ND DAB A 5 3.401 -0.903 -1.903 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.718 -0.505 -3.495 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.164 0.917 -2.633 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.436 -0.775 -4.498 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.223 0.724 -4.950 1.00 0.00 H new HETATM 0 HA DAB A 5 1.388 0.828 -2.578 1.00 0.00 H new ATOM 71 N SER A 6 1.740 3.271 -2.746 1.00 0.00 N ATOM 72 CA SER A 6 1.906 4.753 -2.774 1.00 0.00 C ATOM 73 C SER A 6 2.685 5.232 -1.512 1.00 0.00 C ATOM 74 O SER A 6 2.113 5.829 -0.592 1.00 0.00 O ATOM 75 CB SER A 6 0.536 5.457 -2.979 1.00 0.00 C ATOM 76 OG SER A 6 -0.400 5.139 -1.953 1.00 0.00 O ATOM 0 H SER A 6 1.679 2.882 -1.805 1.00 0.00 H new ATOM 0 HA SER A 6 2.514 5.040 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.686 6.536 -3.007 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.123 5.167 -3.945 1.00 0.00 H new ATOM 0 HG SER A 6 0.016 5.276 -1.076 1.00 0.00 H new ATOM 82 N GLY A 7 4.004 4.969 -1.478 1.00 0.00 N ATOM 83 CA GLY A 7 4.871 5.359 -0.344 1.00 0.00 C ATOM 84 C GLY A 7 6.012 4.349 -0.159 1.00 0.00 C ATOM 85 O GLY A 7 7.032 4.443 -0.847 1.00 0.00 O ATOM 0 H GLY A 7 4.498 4.485 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.283 6.352 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.279 5.417 0.569 1.00 0.00 H new ATOM 89 N LYS A 8 5.841 3.399 0.781 1.00 0.00 N ATOM 90 CA LYS A 8 6.864 2.356 1.070 1.00 0.00 C ATOM 91 C LYS A 8 6.192 1.065 1.629 1.00 0.00 C ATOM 92 O LYS A 8 6.092 0.076 0.897 1.00 0.00 O ATOM 93 CB LYS A 8 8.019 2.929 1.952 1.00 0.00 C ATOM 94 CG LYS A 8 9.219 1.976 2.154 1.00 0.00 C ATOM 95 CD LYS A 8 10.331 2.591 3.026 1.00 0.00 C ATOM 96 CE LYS A 8 11.515 1.628 3.234 1.00 0.00 C ATOM 97 NZ LYS A 8 12.561 2.249 4.073 1.00 0.00 N ATOM 0 H LYS A 8 5.004 3.326 1.359 1.00 0.00 H new ATOM 0 HA LYS A 8 7.346 2.051 0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.379 3.852 1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.614 3.192 2.929 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.870 1.053 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.632 1.709 1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.690 3.508 2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.917 2.868 3.996 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.163 0.710 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.936 1.350 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.348 1.580 4.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.911 3.112 3.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.162 2.492 5.002 1.00 0.00 H new ATOM 111 N LEU A 9 5.732 1.068 2.899 1.00 0.00 N ATOM 112 CA LEU A 9 5.109 -0.125 3.544 1.00 0.00 C ATOM 113 C LEU A 9 3.612 -0.421 3.205 1.00 0.00 C ATOM 114 O LEU A 9 3.219 -1.583 3.353 1.00 0.00 O ATOM 115 CB LEU A 9 5.338 -0.083 5.088 1.00 0.00 C ATOM 116 CG LEU A 9 6.806 -0.017 5.610 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.827 0.175 7.138 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.643 -1.255 5.229 1.00 0.00 C ATOM 0 H LEU A 9 5.778 1.886 3.507 1.00 0.00 H new ATOM 0 HA LEU A 9 5.631 -0.969 3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.805 0.783 5.481 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.870 -0.968 5.519 1.00 0.00 H new ATOM 0 HG LEU A 9 7.265 0.842 5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.859 0.219 7.485 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.318 1.104 7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.319 -0.662 7.617 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.654 -1.146 5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.184 -2.149 5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.684 -1.347 4.144 1.00 0.00 H new ATOM 130 N ILE A 10 2.779 0.553 2.765 1.00 0.00 N ATOM 131 CA ILE A 10 1.345 0.300 2.432 1.00 0.00 C ATOM 132 C ILE A 10 1.238 -0.207 0.959 1.00 0.00 C ATOM 133 O ILE A 10 1.362 0.547 -0.007 1.00 0.00 O ATOM 134 CB ILE A 10 0.390 1.486 2.835 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.737 2.929 2.365 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.179 1.512 4.372 1.00 0.00 C ATOM 137 CD1 ILE A 10 0.499 3.243 0.883 1.00 0.00 C ATOM 0 H ILE A 10 3.070 1.521 2.631 1.00 0.00 H new ATOM 0 HA ILE A 10 0.961 -0.505 3.058 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.510 1.238 2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.153 3.631 2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.787 3.117 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.483 2.337 4.634 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.268 0.571 4.694 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.140 1.646 4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.778 4.277 0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.104 2.577 0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.555 3.099 0.645 1.00 0.00 H new ATOM 149 N ASP A 11 1.054 -1.529 0.813 1.00 0.00 N ATOM 150 CA ASP A 11 0.936 -2.213 -0.501 1.00 0.00 C ATOM 151 C ASP A 11 -0.260 -3.207 -0.394 1.00 0.00 C ATOM 152 O ASP A 11 -0.072 -4.394 -0.111 1.00 0.00 O ATOM 153 CB ASP A 11 2.314 -2.861 -0.880 1.00 0.00 C ATOM 154 CG ASP A 11 3.056 -2.194 -2.056 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.267 -2.836 -3.088 1.00 0.00 O ATOM 0 H ASP A 11 0.981 -2.166 1.606 1.00 0.00 H new ATOM 0 HA ASP A 11 0.716 -1.531 -1.323 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.961 -2.837 -0.003 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.148 -3.910 -1.125 1.00 0.00 H new ATOM 160 N THR A 12 -1.500 -2.714 -0.611 1.00 0.00 N ATOM 161 CA THR A 12 -2.731 -3.551 -0.530 1.00 0.00 C ATOM 162 C THR A 12 -3.013 -4.241 -1.896 1.00 0.00 C ATOM 163 O THR A 12 -3.296 -3.568 -2.892 1.00 0.00 O ATOM 164 CB THR A 12 -3.963 -2.714 -0.061 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.193 -1.601 -0.924 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.872 -2.193 1.384 1.00 0.00 C ATOM 0 H THR A 12 -1.681 -1.738 -0.845 1.00 0.00 H new ATOM 0 HA THR A 12 -2.560 -4.325 0.218 1.00 0.00 H new ATOM 0 HB THR A 12 -4.794 -3.418 -0.102 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.075 -1.880 -1.856 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.770 -1.623 1.623 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.784 -3.036 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.997 -1.550 1.485 1.00 0.00 H new ATOM 174 N THR A 13 -2.957 -5.587 -1.927 1.00 0.00 N ATOM 175 CA THR A 13 -3.208 -6.377 -3.169 1.00 0.00 C ATOM 176 C THR A 13 -4.698 -6.400 -3.649 1.00 0.00 C ATOM 177 O THR A 13 -4.952 -6.112 -4.821 1.00 0.00 O ATOM 178 CB THR A 13 -2.514 -7.772 -3.105 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.546 -8.383 -4.391 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.060 -8.787 -2.084 1.00 0.00 C ATOM 0 H THR A 13 -2.741 -6.159 -1.110 1.00 0.00 H new ATOM 0 HA THR A 13 -2.723 -5.833 -3.980 1.00 0.00 H new ATOM 0 HB THR A 13 -1.507 -7.535 -2.761 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.503 -7.691 -5.083 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.486 -9.711 -2.147 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.974 -8.374 -1.079 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.108 -8.995 -2.302 1.00 0.00 H new ATOM 188 N ALA A 14 -5.666 -6.723 -2.767 1.00 0.00 N ATOM 189 CA ALA A 14 -7.107 -6.767 -3.127 1.00 0.00 C ATOM 190 C ALA A 14 -7.763 -5.365 -3.112 1.00 0.00 C ATOM 191 O ALA A 14 -8.320 -4.878 -4.095 1.00 0.00 O ATOM 192 CB ALA A 14 -7.824 -7.750 -2.185 1.00 0.00 C ATOM 193 OXT ALA A 14 -7.656 -4.730 -1.898 1.00 0.00 O ATOM 0 H ALA A 14 -5.478 -6.959 -1.793 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.202 -7.119 -4.154 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.883 -7.791 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.386 -8.742 -2.293 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.711 -7.414 -1.154 1.00 0.00 H new TER 200 ALA A 14