USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 11 SET C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.534 -6.784 -0.373 1.00 0.00 C HETATM 2 O ACE A 1 -7.906 -7.643 -0.995 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.968 -7.049 0.076 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.028 -6.979 1.162 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.632 -6.310 -0.372 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.270 -8.047 -0.241 1.00 0.00 H new ATOM 7 N ILE A 2 -8.043 -5.581 -0.043 1.00 0.00 N ATOM 8 CA ILE A 2 -6.660 -5.133 -0.391 1.00 0.00 C ATOM 9 C ILE A 2 -5.828 -5.057 0.933 1.00 0.00 C ATOM 10 O ILE A 2 -6.324 -4.627 1.981 1.00 0.00 O ATOM 11 CB ILE A 2 -6.652 -3.771 -1.183 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.606 -3.698 -2.418 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.238 -3.291 -1.611 1.00 0.00 C ATOM 14 CD1 ILE A 2 -7.351 -4.707 -3.553 1.00 0.00 C ATOM 0 H ILE A 2 -8.580 -4.883 0.471 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.203 -5.854 -1.068 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.046 -3.090 -0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.629 -3.834 -2.066 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.544 -2.693 -2.836 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.322 -2.347 -2.150 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.618 -3.149 -0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.780 -4.039 -2.258 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.080 -4.552 -4.349 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.346 -4.563 -3.949 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.447 -5.722 -3.166 1.00 0.00 H new ATOM 26 N TRP A 3 -4.537 -5.438 0.856 1.00 0.00 N ATOM 27 CA TRP A 3 -3.601 -5.413 2.029 1.00 0.00 C ATOM 28 C TRP A 3 -3.413 -4.055 2.787 1.00 0.00 C ATOM 29 O TRP A 3 -3.419 -4.010 4.020 1.00 0.00 O ATOM 30 CB TRP A 3 -2.251 -6.127 1.701 1.00 0.00 C ATOM 31 CG TRP A 3 -1.231 -5.412 0.786 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.028 -5.658 -0.591 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.255 -4.484 1.136 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.019 -4.881 -1.117 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.491 -4.170 -0.029 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.098 -3.909 2.386 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.593 -3.290 0.049 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.173 -3.020 2.432 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.911 -2.718 1.282 1.00 0.00 C ATOM 0 H TRP A 3 -4.104 -5.771 -0.006 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.135 -5.995 2.780 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.753 -6.340 2.647 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.489 -7.087 1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.609 -6.360 -1.171 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.354 -4.849 -2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.454 -4.154 3.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.179 -3.064 -0.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.440 -2.557 3.371 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.741 -2.030 1.350 1.00 0.00 H new ATOM 50 N GLY A 4 -3.237 -2.984 2.015 1.00 0.00 N ATOM 51 CA GLY A 4 -3.032 -1.610 2.521 1.00 0.00 C ATOM 52 C GLY A 4 -2.274 -0.755 1.481 1.00 0.00 C ATOM 53 O GLY A 4 -1.170 -0.294 1.780 1.00 0.00 O ATOM 0 H GLY A 4 -3.231 -3.039 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.995 -1.151 2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.470 -1.640 3.454 1.00 0.00 H new ATOM 57 N GLU A 5 -2.847 -0.546 0.272 1.00 0.00 N ATOM 58 CA GLU A 5 -2.205 0.248 -0.811 1.00 0.00 C ATOM 59 C GLU A 5 -3.340 0.751 -1.746 1.00 0.00 C ATOM 60 O GLU A 5 -3.709 0.085 -2.719 1.00 0.00 O ATOM 61 CB GLU A 5 -1.124 -0.620 -1.518 1.00 0.00 C ATOM 62 CG GLU A 5 -0.324 0.052 -2.661 1.00 0.00 C ATOM 63 CD GLU A 5 0.996 -0.689 -2.965 1.00 0.00 C ATOM 64 OE1 GLU A 5 1.024 -1.920 -3.056 1.00 0.00 O ATOM 0 H GLU A 5 -3.762 -0.919 0.018 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.673 1.123 -0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.416 -0.961 -0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.612 -1.507 -1.921 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.937 0.082 -3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.105 1.085 -2.390 1.00 0.00 H new ATOM 71 N SER A 6 -3.902 1.930 -1.418 1.00 0.00 N ATOM 72 CA SER A 6 -4.998 2.556 -2.203 1.00 0.00 C ATOM 73 C SER A 6 -4.894 4.092 -2.002 1.00 0.00 C ATOM 74 O SER A 6 -5.377 4.633 -1.000 1.00 0.00 O ATOM 75 CB SER A 6 -6.371 1.978 -1.777 1.00 0.00 C ATOM 76 OG SER A 6 -7.422 2.534 -2.560 1.00 0.00 O ATOM 0 H SER A 6 -3.615 2.478 -0.607 1.00 0.00 H new ATOM 0 HA SER A 6 -4.905 2.334 -3.266 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.364 0.894 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.547 2.189 -0.722 1.00 0.00 H new ATOM 0 HG SER A 6 -8.279 2.154 -2.275 1.00 0.00 H new ATOM 82 N GLY A 7 -4.250 4.782 -2.960 1.00 0.00 N ATOM 83 CA GLY A 7 -4.066 6.255 -2.897 1.00 0.00 C ATOM 84 C GLY A 7 -2.639 6.668 -2.489 1.00 0.00 C ATOM 85 O GLY A 7 -1.889 7.189 -3.318 1.00 0.00 O ATOM 0 H GLY A 7 -3.846 4.349 -3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.298 6.686 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.777 6.674 -2.185 1.00 0.00 H new ATOM 89 N LYS A 8 -2.279 6.440 -1.211 1.00 0.00 N ATOM 90 CA LYS A 8 -0.931 6.769 -0.671 1.00 0.00 C ATOM 91 C LYS A 8 0.143 5.767 -1.203 1.00 0.00 C ATOM 92 O LYS A 8 -0.075 4.550 -1.210 1.00 0.00 O ATOM 93 CB LYS A 8 -1.024 6.768 0.880 1.00 0.00 C ATOM 94 CG LYS A 8 0.216 7.334 1.611 1.00 0.00 C ATOM 95 CD LYS A 8 0.086 7.265 3.146 1.00 0.00 C ATOM 96 CE LYS A 8 1.339 7.794 3.867 1.00 0.00 C ATOM 97 NZ LYS A 8 1.190 7.693 5.333 1.00 0.00 N ATOM 0 H LYS A 8 -2.906 6.025 -0.521 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.613 7.756 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.898 7.348 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.191 5.745 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.101 6.778 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.368 8.370 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.782 7.844 3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.094 6.233 3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.213 7.227 3.547 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.513 8.833 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.048 8.056 5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.369 8.254 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.048 6.698 5.600 1.00 0.00 H new ATOM 111 N LEU A 9 1.310 6.298 -1.620 1.00 0.00 N ATOM 112 CA LEU A 9 2.426 5.477 -2.167 1.00 0.00 C ATOM 113 C LEU A 9 3.283 4.859 -1.013 1.00 0.00 C ATOM 114 O LEU A 9 4.315 5.401 -0.605 1.00 0.00 O ATOM 115 CB LEU A 9 3.297 6.326 -3.152 1.00 0.00 C ATOM 116 CG LEU A 9 2.765 6.692 -4.575 1.00 0.00 C ATOM 117 CD1 LEU A 9 1.517 7.597 -4.583 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.882 7.380 -5.386 1.00 0.00 C ATOM 0 H LEU A 9 1.511 7.297 -1.591 1.00 0.00 H new ATOM 0 HA LEU A 9 2.004 4.646 -2.732 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.532 7.263 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.238 5.793 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 9 2.463 5.746 -5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.220 7.798 -5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.701 7.097 -4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.746 8.537 -4.081 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.508 7.634 -6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.197 8.289 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.732 6.704 -5.481 1.00 0.00 H new ATOM 130 N ILE A 10 2.815 3.708 -0.499 1.00 0.00 N ATOM 131 CA ILE A 10 3.478 2.938 0.591 1.00 0.00 C ATOM 132 C ILE A 10 3.338 1.415 0.245 1.00 0.00 C ATOM 133 O ILE A 10 2.711 0.646 0.979 1.00 0.00 O ATOM 134 CB ILE A 10 2.977 3.356 2.030 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.452 3.605 2.267 1.00 0.00 C ATOM 136 CG2 ILE A 10 3.758 4.587 2.552 1.00 0.00 C ATOM 137 CD1 ILE A 10 0.533 2.378 2.218 1.00 0.00 C ATOM 0 H ILE A 10 1.953 3.272 -0.828 1.00 0.00 H new ATOM 0 HA ILE A 10 4.541 3.175 0.643 1.00 0.00 H new ATOM 0 HB ILE A 10 3.181 2.443 2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.333 4.079 3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.105 4.319 1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.394 4.855 3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.820 4.348 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.610 5.427 1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.497 2.687 2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.605 1.908 1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.837 1.665 2.985 1.00 0.00 H new HETATM 149 N SET A 11 3.974 0.967 -0.862 1.00 0.00 N HETATM 150 CA SET A 11 3.893 -0.448 -1.335 1.00 0.00 C HETATM 151 CB SET A 11 5.215 -1.226 -1.041 1.00 0.00 C HETATM 152 OG SET A 11 5.930 -1.620 -1.969 1.00 0.00 O HETATM 153 NT SET A 11 2.092 0.077 -3.051 1.00 0.00 N HETATM 154 C SET A 11 3.460 -0.467 -2.838 1.00 0.00 C HETATM 0 HA SET A 11 3.127 -0.984 -0.775 1.00 0.00 H new ATOM 160 N THR A 12 5.534 -1.473 0.252 1.00 0.00 N ATOM 161 CA THR A 12 6.766 -2.208 0.664 1.00 0.00 C ATOM 162 C THR A 12 6.647 -3.766 0.589 1.00 0.00 C ATOM 163 O THR A 12 7.502 -4.395 -0.040 1.00 0.00 O ATOM 164 CB THR A 12 7.302 -1.645 2.018 1.00 0.00 C ATOM 165 OG1 THR A 12 8.575 -2.217 2.300 1.00 0.00 O ATOM 166 CG2 THR A 12 6.418 -1.830 3.268 1.00 0.00 C ATOM 0 HA THR A 12 7.534 -2.011 -0.084 1.00 0.00 H new ATOM 0 HB THR A 12 7.329 -0.569 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.912 -1.862 3.149 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.915 -1.391 4.133 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.459 -1.336 3.112 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.255 -2.893 3.444 1.00 0.00 H new ATOM 174 N THR A 13 5.626 -4.385 1.222 1.00 0.00 N ATOM 175 CA THR A 13 5.435 -5.866 1.211 1.00 0.00 C ATOM 176 C THR A 13 3.927 -6.219 1.395 1.00 0.00 C ATOM 177 O THR A 13 3.224 -5.620 2.217 1.00 0.00 O ATOM 178 CB THR A 13 6.377 -6.601 2.222 1.00 0.00 C ATOM 179 OG1 THR A 13 6.326 -8.003 1.977 1.00 0.00 O ATOM 180 CG2 THR A 13 6.115 -6.382 3.725 1.00 0.00 C ATOM 0 H THR A 13 4.913 -3.884 1.752 1.00 0.00 H new ATOM 0 HA THR A 13 5.736 -6.241 0.233 1.00 0.00 H new ATOM 0 HB THR A 13 7.352 -6.151 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.916 -8.467 2.607 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.841 -6.950 4.307 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.211 -5.322 3.960 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.108 -6.719 3.972 1.00 0.00 H new ATOM 188 N ALA A 14 3.449 -7.234 0.648 1.00 0.00 N ATOM 189 CA ALA A 14 2.040 -7.689 0.710 1.00 0.00 C ATOM 190 C ALA A 14 1.791 -8.633 1.910 1.00 0.00 C ATOM 191 O ALA A 14 1.898 -9.859 1.863 1.00 0.00 O ATOM 192 CB ALA A 14 1.669 -8.324 -0.643 1.00 0.00 C ATOM 193 OXT ALA A 14 1.444 -7.938 3.042 1.00 0.00 O ATOM 0 H ALA A 14 4.022 -7.760 -0.012 1.00 0.00 H new ATOM 0 HA ALA A 14 1.385 -6.835 0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.634 -8.664 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.786 -7.585 -1.436 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.325 -9.173 -0.839 1.00 0.00 H new TER 200 ALA A 14