USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 ASP CG :(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 7:sc= 0.38 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 153:sc= 0.218 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.151 2.311 -3.357 1.00 0.00 C HETATM 2 O ACE A 1 -8.259 1.781 -4.465 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.340 3.022 -2.719 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.582 2.545 -1.769 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.088 4.068 -2.546 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.201 2.961 -3.385 1.00 0.00 H new ATOM 7 N ILE A 2 -7.024 2.308 -2.632 1.00 0.00 N ATOM 8 CA ILE A 2 -5.760 1.659 -3.091 1.00 0.00 C ATOM 9 C ILE A 2 -5.774 0.121 -2.815 1.00 0.00 C ATOM 10 O ILE A 2 -6.159 -0.334 -1.735 1.00 0.00 O ATOM 11 CB ILE A 2 -4.467 2.375 -2.543 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.416 2.818 -1.047 1.00 0.00 C ATOM 13 CG2 ILE A 2 -4.105 3.602 -3.417 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.560 1.710 0.004 1.00 0.00 C ATOM 0 H ILE A 2 -6.949 2.749 -1.715 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.714 1.783 -4.173 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.743 1.563 -2.604 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.469 3.329 -0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.207 3.549 -0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.210 4.080 -3.020 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.919 3.277 -4.441 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.931 4.313 -3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.508 2.146 1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.520 1.210 -0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.754 0.986 -0.118 1.00 0.00 H new ATOM 26 N TRP A 3 -5.366 -0.675 -3.822 1.00 0.00 N ATOM 27 CA TRP A 3 -5.324 -2.162 -3.727 1.00 0.00 C ATOM 28 C TRP A 3 -4.065 -2.725 -4.444 1.00 0.00 C ATOM 29 O TRP A 3 -3.503 -2.136 -5.376 1.00 0.00 O ATOM 30 CB TRP A 3 -6.612 -2.812 -4.316 1.00 0.00 C ATOM 31 CG TRP A 3 -7.830 -2.753 -3.391 1.00 0.00 C ATOM 32 CD1 TRP A 3 -8.786 -1.727 -3.389 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.225 -3.634 -2.402 1.00 0.00 C ATOM 34 NE1 TRP A 3 -9.788 -1.940 -2.425 1.00 0.00 N ATOM 35 CE2 TRP A 3 -9.420 -3.135 -1.825 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.646 -4.839 -1.928 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.047 -3.841 -0.771 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.285 -5.520 -0.891 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.469 -5.031 -0.323 1.00 0.00 C ATOM 0 H TRP A 3 -5.056 -0.315 -4.725 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.272 -2.418 -2.669 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.859 -2.315 -5.254 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.402 -3.855 -4.554 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.756 -0.873 -4.050 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.596 -1.353 -2.216 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.732 -5.220 -2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.955 -3.467 -0.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.859 -6.440 -0.520 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.943 -5.584 0.475 1.00 0.00 H new ATOM 50 N GLY A 4 -3.651 -3.915 -3.980 1.00 0.00 N ATOM 51 CA GLY A 4 -2.472 -4.632 -4.522 1.00 0.00 C ATOM 52 C GLY A 4 -1.153 -4.117 -3.921 1.00 0.00 C ATOM 53 O GLY A 4 -0.792 -4.504 -2.805 1.00 0.00 O ATOM 0 H GLY A 4 -4.118 -4.411 -3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.571 -5.698 -4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.445 -4.517 -5.606 1.00 0.00 H new HETATM 57 N SET A 5 -0.446 -3.258 -4.678 1.00 0.00 N HETATM 58 CA SET A 5 0.831 -2.650 -4.221 1.00 0.00 C HETATM 59 CB SET A 5 0.806 -1.144 -4.608 1.00 0.00 C HETATM 60 OG SET A 5 1.299 -0.756 -5.672 1.00 0.00 O HETATM 61 NT SET A 5 3.191 -3.379 -3.774 1.00 0.00 N HETATM 62 C SET A 5 2.069 -3.449 -4.742 1.00 0.00 C HETATM 0 HA SET A 5 0.932 -2.709 -3.137 1.00 0.00 H new HETATM 0 H SET A 5 3.956 -2.710 -3.860 1.00 0.00 H new HETATM 0 H SET A 5 -1.143 -2.684 -5.153 1.00 0.00 H new ATOM 68 N SER A 6 0.206 -0.305 -3.737 1.00 0.00 N ATOM 69 CA SER A 6 0.076 1.158 -3.966 1.00 0.00 C ATOM 70 C SER A 6 -0.089 1.835 -2.580 1.00 0.00 C ATOM 71 O SER A 6 -1.133 1.702 -1.932 1.00 0.00 O ATOM 72 CB SER A 6 -1.133 1.501 -4.877 1.00 0.00 C ATOM 73 OG SER A 6 -0.925 1.062 -6.215 1.00 0.00 O ATOM 0 HA SER A 6 0.966 1.522 -4.480 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.034 1.035 -4.477 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.301 2.578 -4.869 1.00 0.00 H new ATOM 0 HG SER A 6 -0.100 0.535 -6.262 1.00 0.00 H new ATOM 79 N GLY A 7 0.943 2.564 -2.132 1.00 0.00 N ATOM 80 CA GLY A 7 0.902 3.256 -0.826 1.00 0.00 C ATOM 81 C GLY A 7 2.110 4.186 -0.657 1.00 0.00 C ATOM 82 O GLY A 7 2.093 5.310 -1.166 1.00 0.00 O ATOM 0 H GLY A 7 1.814 2.692 -2.648 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.019 3.833 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.889 2.521 -0.021 1.00 0.00 H new ATOM 86 N LYS A 8 3.140 3.723 0.076 1.00 0.00 N ATOM 87 CA LYS A 8 4.377 4.521 0.317 1.00 0.00 C ATOM 88 C LYS A 8 5.551 3.539 0.611 1.00 0.00 C ATOM 89 O LYS A 8 6.222 3.114 -0.334 1.00 0.00 O ATOM 90 CB LYS A 8 4.138 5.667 1.353 1.00 0.00 C ATOM 91 CG LYS A 8 5.303 6.674 1.479 1.00 0.00 C ATOM 92 CD LYS A 8 5.014 7.801 2.494 1.00 0.00 C ATOM 93 CE LYS A 8 6.163 8.812 2.687 1.00 0.00 C ATOM 94 NZ LYS A 8 6.352 9.699 1.516 1.00 0.00 N ATOM 0 H LYS A 8 3.149 2.802 0.515 1.00 0.00 H new ATOM 0 HA LYS A 8 4.672 5.078 -0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.235 6.209 1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.952 5.222 2.331 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.205 6.142 1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.504 7.114 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.124 8.342 2.171 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.780 7.350 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.961 9.420 3.569 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.089 8.270 2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.136 10.357 1.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.573 9.125 0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.480 10.239 1.346 1.00 0.00 H new ATOM 108 N LEU A 9 5.803 3.177 1.888 1.00 0.00 N ATOM 109 CA LEU A 9 6.902 2.244 2.273 1.00 0.00 C ATOM 110 C LEU A 9 6.514 0.730 2.162 1.00 0.00 C ATOM 111 O LEU A 9 7.355 -0.046 1.699 1.00 0.00 O ATOM 112 CB LEU A 9 7.484 2.686 3.653 1.00 0.00 C ATOM 113 CG LEU A 9 8.692 1.881 4.215 1.00 0.00 C ATOM 114 CD1 LEU A 9 9.956 1.993 3.338 1.00 0.00 C ATOM 115 CD2 LEU A 9 9.018 2.326 5.654 1.00 0.00 C ATOM 0 H LEU A 9 5.259 3.517 2.681 1.00 0.00 H new ATOM 0 HA LEU A 9 7.707 2.320 1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.784 3.731 3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.679 2.642 4.387 1.00 0.00 H new ATOM 0 HG LEU A 9 8.388 0.834 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.761 1.410 3.784 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.741 1.611 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.260 3.038 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.865 1.752 6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.268 3.387 5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.152 2.154 6.293 1.00 0.00 H new ATOM 127 N ILE A 10 5.300 0.296 2.579 1.00 0.00 N ATOM 128 CA ILE A 10 4.866 -1.130 2.488 1.00 0.00 C ATOM 129 C ILE A 10 3.958 -1.320 1.232 1.00 0.00 C ATOM 130 O ILE A 10 3.145 -0.454 0.885 1.00 0.00 O ATOM 131 CB ILE A 10 4.186 -1.654 3.803 1.00 0.00 C ATOM 132 CG1 ILE A 10 2.911 -0.879 4.256 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.208 -1.782 4.961 1.00 0.00 C ATOM 134 CD1 ILE A 10 1.960 -1.683 5.157 1.00 0.00 C ATOM 0 H ILE A 10 4.596 0.913 2.985 1.00 0.00 H new ATOM 0 HA ILE A 10 5.758 -1.746 2.372 1.00 0.00 H new ATOM 0 HB ILE A 10 3.822 -2.646 3.537 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.219 0.022 4.787 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.364 -0.556 3.370 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.702 -2.147 5.855 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.994 -2.482 4.677 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.649 -0.807 5.167 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.102 -1.066 5.423 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.618 -2.570 4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.485 -1.984 6.063 1.00 0.00 H new ATOM 146 N ASP A 11 4.092 -2.484 0.569 1.00 0.00 N ATOM 147 CA ASP A 11 3.290 -2.816 -0.639 1.00 0.00 C ATOM 148 C ASP A 11 1.816 -3.206 -0.290 1.00 0.00 C ATOM 149 O ASP A 11 0.909 -2.478 -0.702 1.00 0.00 O ATOM 150 CB ASP A 11 4.068 -3.843 -1.519 1.00 0.00 C ATOM 151 CG ASP A 11 3.322 -4.288 -2.793 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.793 -5.402 -2.824 1.00 0.00 O ATOM 0 H ASP A 11 4.747 -3.216 0.845 1.00 0.00 H new ATOM 0 HA ASP A 11 3.166 -1.924 -1.253 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.024 -3.405 -1.807 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.290 -4.724 -0.917 1.00 0.00 H new ATOM 157 N THR A 12 1.579 -4.308 0.458 1.00 0.00 N ATOM 158 CA THR A 12 0.209 -4.775 0.828 1.00 0.00 C ATOM 159 C THR A 12 -0.582 -3.717 1.667 1.00 0.00 C ATOM 160 O THR A 12 -0.292 -3.478 2.843 1.00 0.00 O ATOM 161 CB THR A 12 0.268 -6.203 1.452 1.00 0.00 C ATOM 162 OG1 THR A 12 -1.054 -6.707 1.609 1.00 0.00 O ATOM 163 CG2 THR A 12 0.994 -6.359 2.803 1.00 0.00 C ATOM 0 H THR A 12 2.324 -4.901 0.824 1.00 0.00 H new ATOM 0 HA THR A 12 -0.384 -4.871 -0.081 1.00 0.00 H new ATOM 0 HB THR A 12 0.871 -6.764 0.738 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.017 -7.605 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.958 -7.402 3.117 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.033 -6.048 2.696 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.505 -5.737 3.553 1.00 0.00 H new ATOM 171 N THR A 13 -1.558 -3.070 1.007 1.00 0.00 N ATOM 172 CA THR A 13 -2.400 -2.004 1.609 1.00 0.00 C ATOM 173 C THR A 13 -3.805 -2.108 0.948 1.00 0.00 C ATOM 174 O THR A 13 -3.974 -1.849 -0.249 1.00 0.00 O ATOM 175 CB THR A 13 -1.787 -0.576 1.429 1.00 0.00 C ATOM 176 OG1 THR A 13 -1.445 -0.329 0.068 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.538 -0.285 2.277 1.00 0.00 C ATOM 0 H THR A 13 -1.792 -3.268 0.034 1.00 0.00 H new ATOM 0 HA THR A 13 -2.464 -2.151 2.687 1.00 0.00 H new ATOM 0 HB THR A 13 -2.581 0.085 1.776 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.476 0.635 -0.107 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.192 0.729 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.785 -0.384 3.334 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.249 -0.994 2.020 1.00 0.00 H new ATOM 185 N ALA A 14 -4.807 -2.499 1.752 1.00 0.00 N ATOM 186 CA ALA A 14 -6.212 -2.647 1.295 1.00 0.00 C ATOM 187 C ALA A 14 -7.002 -1.317 1.348 1.00 0.00 C ATOM 188 O ALA A 14 -6.815 -0.425 2.178 1.00 0.00 O ATOM 189 CB ALA A 14 -6.887 -3.710 2.179 1.00 0.00 C ATOM 190 OXT ALA A 14 -7.956 -1.250 0.368 1.00 0.00 O ATOM 0 H ALA A 14 -4.673 -2.723 2.738 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.209 -2.953 0.249 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.923 -3.840 1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.356 -4.657 2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.861 -3.388 3.220 1.00 0.00 H new TER 197 ALA A 14