USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET 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+ -135:sc= 0.14 (180deg=-0.33) 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 8.806 6.181 0.589 1.00 0.00 C HETATM 2 O ACE A 1 7.613 5.963 0.361 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.559 7.246 -0.200 1.00 0.00 C HETATM 0 H1 ACE A 1 9.938 8.005 0.484 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.393 6.785 -0.729 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.885 7.710 -0.920 1.00 0.00 H new ATOM 7 N ILE A 2 9.531 5.528 1.508 1.00 0.00 N ATOM 8 CA ILE A 2 8.966 4.456 2.382 1.00 0.00 C ATOM 9 C ILE A 2 8.977 5.019 3.831 1.00 0.00 C ATOM 10 O ILE A 2 10.039 5.322 4.387 1.00 0.00 O ATOM 11 CB ILE A 2 9.693 3.072 2.207 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.686 2.497 0.754 1.00 0.00 C ATOM 13 CG2 ILE A 2 9.181 1.985 3.189 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.314 2.236 0.105 1.00 0.00 C ATOM 0 H ILE A 2 10.519 5.716 1.676 1.00 0.00 H new ATOM 0 HA ILE A 2 7.942 4.214 2.097 1.00 0.00 H new ATOM 0 HB ILE A 2 10.727 3.317 2.448 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.236 3.188 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.241 1.559 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.722 1.055 3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.344 2.315 4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.116 1.820 3.026 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.457 1.839 -0.900 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.759 1.515 0.705 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.754 3.170 0.050 1.00 0.00 H new ATOM 26 N TRP A 3 7.778 5.120 4.434 1.00 0.00 N ATOM 27 CA TRP A 3 7.603 5.674 5.813 1.00 0.00 C ATOM 28 C TRP A 3 6.909 4.677 6.802 1.00 0.00 C ATOM 29 O TRP A 3 6.066 5.070 7.616 1.00 0.00 O ATOM 30 CB TRP A 3 6.845 7.035 5.708 1.00 0.00 C ATOM 31 CG TRP A 3 7.390 8.062 4.698 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.634 8.714 4.764 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.867 8.389 3.461 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.875 9.505 3.623 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.765 9.282 2.825 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.723 7.910 2.777 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.495 9.744 1.514 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.476 8.384 1.489 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.344 9.290 0.868 1.00 0.00 C ATOM 0 H TRP A 3 6.905 4.827 3.995 1.00 0.00 H new ATOM 0 HA TRP A 3 8.589 5.838 6.247 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.807 6.826 5.451 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.842 7.498 6.695 1.00 0.00 H new ATOM 0 HD1 TRP A 3 9.323 8.620 5.591 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.679 10.102 3.430 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.059 7.196 3.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.166 10.434 1.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.597 8.045 0.960 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.119 9.644 -0.127 1.00 0.00 H new ATOM 50 N GLY A 4 7.300 3.389 6.760 1.00 0.00 N ATOM 51 CA GLY A 4 6.730 2.333 7.634 1.00 0.00 C ATOM 52 C GLY A 4 5.323 1.863 7.213 1.00 0.00 C ATOM 53 O GLY A 4 4.339 2.222 7.865 1.00 0.00 O ATOM 0 H GLY A 4 8.018 3.047 6.122 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.403 1.475 7.637 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.686 2.707 8.657 1.00 0.00 H new HETATM 57 N SET A 5 5.238 1.062 6.136 1.00 0.00 N HETATM 58 CA SET A 5 3.938 0.543 5.613 1.00 0.00 C HETATM 59 CB SET A 5 4.089 -0.850 4.923 1.00 0.00 C HETATM 60 OG SET A 5 3.867 -1.010 3.719 1.00 0.00 O HETATM 61 NT SET A 5 3.934 2.113 3.573 1.00 0.00 N HETATM 62 C SET A 5 3.191 1.612 4.759 1.00 0.00 C HETATM 0 HA SET A 5 3.287 0.355 6.467 1.00 0.00 H new HETATM 0 H SET A 5 4.020 1.727 2.633 1.00 0.00 H new HETATM 0 H SET A 5 6.090 0.513 6.020 1.00 0.00 H new ATOM 68 N SER A 6 4.443 -1.865 5.730 1.00 0.00 N ATOM 69 CA SER A 6 4.619 -3.270 5.273 1.00 0.00 C ATOM 70 C SER A 6 3.273 -4.033 5.447 1.00 0.00 C ATOM 71 O SER A 6 2.697 -4.047 6.543 1.00 0.00 O ATOM 72 CB SER A 6 5.766 -3.915 6.080 1.00 0.00 C ATOM 73 OG SER A 6 6.053 -5.221 5.591 1.00 0.00 O ATOM 0 HA SER A 6 4.888 -3.311 4.217 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.658 -3.292 6.014 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.491 -3.968 7.133 1.00 0.00 H new ATOM 0 HG SER A 6 6.784 -5.613 6.114 1.00 0.00 H new ATOM 79 N GLY A 7 2.779 -4.668 4.368 1.00 0.00 N ATOM 80 CA GLY A 7 1.483 -5.397 4.397 1.00 0.00 C ATOM 81 C GLY A 7 0.356 -4.495 3.855 1.00 0.00 C ATOM 82 O GLY A 7 -0.105 -4.685 2.727 1.00 0.00 O ATOM 0 H GLY A 7 3.251 -4.695 3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.554 -6.304 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.253 -5.706 5.417 1.00 0.00 H new ATOM 86 N LYS A 8 -0.076 -3.517 4.677 1.00 0.00 N ATOM 87 CA LYS A 8 -1.109 -2.524 4.298 1.00 0.00 C ATOM 88 C LYS A 8 -0.304 -1.331 3.696 1.00 0.00 C ATOM 89 O LYS A 8 0.143 -0.425 4.409 1.00 0.00 O ATOM 90 CB LYS A 8 -1.959 -2.159 5.551 1.00 0.00 C ATOM 91 CG LYS A 8 -3.370 -1.566 5.317 1.00 0.00 C ATOM 92 CD LYS A 8 -3.483 -0.248 4.515 1.00 0.00 C ATOM 93 CE LYS A 8 -3.710 -0.466 3.006 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.863 0.815 2.288 1.00 0.00 N ATOM 0 H LYS A 8 0.280 -3.391 5.624 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.833 -2.881 3.566 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.070 -3.060 6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.390 -1.445 6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.968 -2.320 4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.829 -1.403 6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.306 0.343 4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.573 0.334 4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.870 -1.020 2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.601 -1.076 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.665 0.750 1.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.038 1.578 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.994 1.021 1.756 1.00 0.00 H new ATOM 108 N LEU A 9 -0.123 -1.369 2.365 1.00 0.00 N ATOM 109 CA LEU A 9 0.648 -0.346 1.611 1.00 0.00 C ATOM 110 C LEU A 9 -0.089 1.022 1.506 1.00 0.00 C ATOM 111 O LEU A 9 -1.051 1.185 0.748 1.00 0.00 O ATOM 112 CB LEU A 9 1.015 -0.903 0.203 1.00 0.00 C ATOM 113 CG LEU A 9 2.192 -1.922 0.148 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.141 -2.754 -1.147 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.566 -1.230 0.261 1.00 0.00 C ATOM 0 H LEU A 9 -0.505 -2.108 1.774 1.00 0.00 H new ATOM 0 HA LEU A 9 1.561 -0.144 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.130 -1.380 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.261 -0.061 -0.444 1.00 0.00 H new ATOM 0 HG LEU A 9 2.072 -2.582 1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.973 -3.458 -1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.201 -3.304 -1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.213 -2.090 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.356 -1.980 0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.688 -0.527 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.626 -0.694 1.208 1.00 0.00 H new ATOM 127 N ILE A 10 0.387 1.986 2.307 1.00 0.00 N ATOM 128 CA ILE A 10 -0.133 3.384 2.346 1.00 0.00 C ATOM 129 C ILE A 10 1.103 4.348 2.336 1.00 0.00 C ATOM 130 O ILE A 10 1.347 5.099 3.285 1.00 0.00 O ATOM 131 CB ILE A 10 -1.187 3.559 3.502 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.936 4.922 3.479 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.649 3.293 4.933 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.763 5.192 2.212 1.00 0.00 C ATOM 0 H ILE A 10 1.155 1.827 2.960 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.719 3.648 1.466 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.900 2.767 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.599 4.969 4.343 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.205 5.722 3.594 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.451 3.440 5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.283 2.268 5.000 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.166 3.984 5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.246 6.166 2.293 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.108 5.183 1.341 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.523 4.418 2.102 1.00 0.00 H new ATOM 146 N GLU A 11 1.872 4.325 1.227 1.00 0.00 N ATOM 147 CA GLU A 11 3.102 5.141 1.048 1.00 0.00 C ATOM 148 C GLU A 11 2.917 6.133 -0.150 1.00 0.00 C ATOM 149 O GLU A 11 3.594 6.005 -1.176 1.00 0.00 O ATOM 150 CB GLU A 11 4.305 4.145 0.908 1.00 0.00 C ATOM 151 CG GLU A 11 5.105 3.819 2.196 1.00 0.00 C ATOM 152 CD GLU A 11 4.331 3.395 3.460 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.094 4.252 4.315 1.00 0.00 O ATOM 0 H GLU A 11 1.659 3.736 0.422 1.00 0.00 H new ATOM 0 HA GLU A 11 3.310 5.783 1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.924 3.209 0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.999 4.553 0.173 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.808 3.021 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.696 4.699 2.450 1.00 0.00 H new ATOM 160 N THR A 12 2.013 7.138 -0.022 1.00 0.00 N ATOM 161 CA THR A 12 1.777 8.161 -1.092 1.00 0.00 C ATOM 162 C THR A 12 2.630 9.425 -0.757 1.00 0.00 C ATOM 163 O THR A 12 3.638 9.662 -1.426 1.00 0.00 O ATOM 164 CB THR A 12 0.257 8.421 -1.360 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.419 7.190 -1.598 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.022 9.324 -2.579 1.00 0.00 C ATOM 0 H THR A 12 1.433 7.268 0.807 1.00 0.00 H new ATOM 0 HA THR A 12 2.118 7.787 -2.057 1.00 0.00 H new ATOM 0 HB THR A 12 -0.103 8.928 -0.464 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.369 7.365 -1.763 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.098 9.455 -2.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.447 10.296 -2.427 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.387 8.860 -3.477 1.00 0.00 H new ATOM 174 N THR A 13 2.236 10.225 0.258 1.00 0.00 N ATOM 175 CA THR A 13 2.973 11.447 0.679 1.00 0.00 C ATOM 176 C THR A 13 2.765 11.568 2.219 1.00 0.00 C ATOM 177 O THR A 13 1.656 11.866 2.676 1.00 0.00 O ATOM 178 CB THR A 13 2.485 12.700 -0.113 1.00 0.00 C ATOM 179 OG1 THR A 13 2.723 12.522 -1.507 1.00 0.00 O ATOM 180 CG2 THR A 13 3.183 14.011 0.282 1.00 0.00 C ATOM 0 H THR A 13 1.398 10.046 0.812 1.00 0.00 H new ATOM 0 HA THR A 13 4.038 11.380 0.456 1.00 0.00 H new ATOM 0 HB THR A 13 1.426 12.785 0.129 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.412 13.313 -1.996 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.784 14.830 -0.316 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.006 14.214 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.255 13.920 0.105 1.00 0.00 H new ATOM 188 N ALA A 14 3.834 11.339 3.005 1.00 0.00 N ATOM 189 CA ALA A 14 3.782 11.425 4.487 1.00 0.00 C ATOM 190 C ALA A 14 5.063 12.095 5.024 1.00 0.00 C ATOM 191 O ALA A 14 5.065 13.198 5.568 1.00 0.00 O ATOM 192 CB ALA A 14 3.526 10.037 5.111 1.00 0.00 C ATOM 193 OXT ALA A 14 6.193 11.340 4.831 1.00 0.00 O ATOM 0 H ALA A 14 4.753 11.091 2.640 1.00 0.00 H new ATOM 0 HA ALA A 14 2.941 12.053 4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.492 10.127 6.197 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.575 9.645 4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.330 9.357 4.828 1.00 0.00 H new TER 200 ALA A 14