USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.293) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -148:sc= 0.603 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.637 1.877 -5.241 1.00 0.00 C HETATM 2 O ACE A 1 -8.667 0.685 -4.930 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.312 2.921 -4.357 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.570 3.641 -4.012 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.082 3.439 -4.929 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.768 2.430 -3.497 1.00 0.00 H new ATOM 7 N ILE A 2 -8.042 2.356 -6.341 1.00 0.00 N ATOM 8 CA ILE A 2 -7.323 1.491 -7.325 1.00 0.00 C ATOM 9 C ILE A 2 -5.854 2.015 -7.350 1.00 0.00 C ATOM 10 O ILE A 2 -5.535 2.985 -8.046 1.00 0.00 O ATOM 11 CB ILE A 2 -8.036 1.467 -8.729 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.521 0.987 -8.710 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.248 0.670 -9.803 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.792 -0.450 -8.226 1.00 0.00 C ATOM 0 H ILE A 2 -8.037 3.346 -6.586 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.332 0.441 -7.034 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.048 2.521 -9.006 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.088 1.669 -8.076 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.920 1.084 -9.720 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.794 0.693 -10.746 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.265 1.120 -9.942 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.131 -0.363 -9.476 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.863 -0.651 -8.264 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.267 -1.156 -8.870 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.438 -0.562 -7.201 1.00 0.00 H new ATOM 26 N TRP A 3 -4.977 1.360 -6.571 1.00 0.00 N ATOM 27 CA TRP A 3 -3.537 1.720 -6.469 1.00 0.00 C ATOM 28 C TRP A 3 -2.753 0.476 -5.959 1.00 0.00 C ATOM 29 O TRP A 3 -3.130 -0.117 -4.944 1.00 0.00 O ATOM 30 CB TRP A 3 -3.274 3.001 -5.606 1.00 0.00 C ATOM 31 CG TRP A 3 -3.722 3.010 -4.131 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.948 3.522 -3.654 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.063 2.523 -3.011 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.076 3.364 -2.261 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.902 2.730 -1.885 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.826 1.847 -2.866 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.522 2.227 -0.616 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.474 1.361 -1.607 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.310 1.544 -0.501 1.00 0.00 C ATOM 0 H TRP A 3 -5.239 0.563 -5.990 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.175 1.994 -7.460 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.202 3.198 -5.626 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.761 3.839 -6.104 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.698 3.980 -4.282 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.853 3.650 -1.666 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.170 1.711 -3.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.158 2.369 0.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.539 0.834 -1.484 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.013 1.150 0.459 1.00 0.00 H new ATOM 50 N GLY A 4 -1.659 0.086 -6.643 1.00 0.00 N ATOM 51 CA GLY A 4 -0.824 -1.071 -6.220 1.00 0.00 C ATOM 52 C GLY A 4 0.000 -0.798 -4.941 1.00 0.00 C ATOM 53 O GLY A 4 -0.279 -1.385 -3.893 1.00 0.00 O ATOM 0 H GLY A 4 -1.328 0.550 -7.489 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.470 -1.933 -6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.145 -1.336 -7.031 1.00 0.00 H new HETATM 57 N DAB A 5 1.003 0.095 -5.047 1.00 0.00 N HETATM 58 CA DAB A 5 1.863 0.488 -3.900 1.00 0.00 C HETATM 59 C DAB A 5 2.076 2.025 -3.972 1.00 0.00 C HETATM 60 O DAB A 5 2.551 2.550 -4.986 1.00 0.00 O HETATM 61 CB DAB A 5 3.188 -0.329 -3.884 1.00 0.00 C HETATM 62 CG DAB A 5 3.776 -0.591 -2.474 1.00 0.00 C HETATM 63 ND DAB A 5 2.876 -1.352 -1.574 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.714 -1.137 -2.579 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.014 0.365 -2.008 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.013 -1.288 -4.372 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.932 0.201 -4.479 1.00 0.00 H new HETATM 0 HA DAB A 5 1.382 0.253 -2.951 1.00 0.00 H new HETATM 0 H DAB A 5 0.671 0.803 -5.702 1.00 0.00 H new ATOM 71 N SER A 6 1.711 2.739 -2.891 1.00 0.00 N ATOM 72 CA SER A 6 1.820 4.222 -2.825 1.00 0.00 C ATOM 73 C SER A 6 2.179 4.655 -1.374 1.00 0.00 C ATOM 74 O SER A 6 1.309 4.648 -0.496 1.00 0.00 O ATOM 75 CB SER A 6 0.488 4.874 -3.285 1.00 0.00 C ATOM 76 OG SER A 6 0.222 4.605 -4.658 1.00 0.00 O ATOM 0 H SER A 6 1.335 2.316 -2.042 1.00 0.00 H new ATOM 0 HA SER A 6 2.612 4.559 -3.494 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.332 4.498 -2.674 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.535 5.951 -3.127 1.00 0.00 H new ATOM 0 HG SER A 6 -0.624 5.027 -4.916 1.00 0.00 H new ATOM 82 N GLY A 7 3.451 5.025 -1.117 1.00 0.00 N ATOM 83 CA GLY A 7 3.899 5.468 0.225 1.00 0.00 C ATOM 84 C GLY A 7 5.343 5.020 0.501 1.00 0.00 C ATOM 85 O GLY A 7 6.294 5.712 0.128 1.00 0.00 O ATOM 0 H GLY A 7 4.189 5.027 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.832 6.554 0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.236 5.059 0.987 1.00 0.00 H new ATOM 89 N LYS A 8 5.488 3.870 1.179 1.00 0.00 N ATOM 90 CA LYS A 8 6.813 3.283 1.522 1.00 0.00 C ATOM 91 C LYS A 8 6.659 1.736 1.485 1.00 0.00 C ATOM 92 O LYS A 8 7.067 1.122 0.494 1.00 0.00 O ATOM 93 CB LYS A 8 7.385 3.907 2.832 1.00 0.00 C ATOM 94 CG LYS A 8 8.825 3.492 3.221 1.00 0.00 C ATOM 95 CD LYS A 8 9.967 3.831 2.231 1.00 0.00 C ATOM 96 CE LYS A 8 10.285 5.327 2.014 1.00 0.00 C ATOM 97 NZ LYS A 8 9.401 5.971 1.018 1.00 0.00 N ATOM 0 H LYS A 8 4.698 3.315 1.508 1.00 0.00 H new ATOM 0 HA LYS A 8 7.586 3.532 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.357 4.992 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.720 3.644 3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.061 3.959 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.831 2.414 3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.875 3.339 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.718 3.394 1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.195 5.853 2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.321 5.429 1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.892 6.782 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.156 5.285 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.532 6.300 1.486 1.00 0.00 H new ATOM 111 N LEU A 9 6.092 1.111 2.539 1.00 0.00 N ATOM 112 CA LEU A 9 5.860 -0.362 2.588 1.00 0.00 C ATOM 113 C LEU A 9 4.405 -0.647 3.087 1.00 0.00 C ATOM 114 O LEU A 9 4.188 -1.328 4.094 1.00 0.00 O ATOM 115 CB LEU A 9 7.002 -1.024 3.419 1.00 0.00 C ATOM 116 CG LEU A 9 7.101 -2.575 3.370 1.00 0.00 C ATOM 117 CD1 LEU A 9 7.503 -3.112 1.981 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.099 -3.084 4.428 1.00 0.00 C ATOM 0 H LEU A 9 5.782 1.602 3.377 1.00 0.00 H new ATOM 0 HA LEU A 9 5.911 -0.821 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.952 -0.613 3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.881 -0.725 4.460 1.00 0.00 H new ATOM 0 HG LEU A 9 6.101 -2.953 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.555 -4.200 2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.761 -2.805 1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.478 -2.710 1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.157 -4.171 4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.084 -2.660 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.763 -2.781 5.420 1.00 0.00 H new ATOM 130 N ILE A 10 3.405 -0.119 2.351 1.00 0.00 N ATOM 131 CA ILE A 10 1.960 -0.278 2.656 1.00 0.00 C ATOM 132 C ILE A 10 1.294 -0.579 1.279 1.00 0.00 C ATOM 133 O ILE A 10 1.159 0.302 0.425 1.00 0.00 O ATOM 134 CB ILE A 10 1.357 0.932 3.460 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.477 2.356 2.825 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.862 0.955 4.924 1.00 0.00 C ATOM 137 CD1 ILE A 10 0.190 2.843 2.144 1.00 0.00 C ATOM 0 H ILE A 10 3.577 0.439 1.515 1.00 0.00 H new ATOM 0 HA ILE A 10 1.765 -1.097 3.348 1.00 0.00 H new ATOM 0 HB ILE A 10 0.289 0.720 3.422 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.757 3.067 3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.284 2.350 2.093 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.423 1.805 5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.570 0.031 5.424 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.948 1.045 4.933 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.352 3.837 1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.081 2.155 1.344 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.616 2.883 2.876 1.00 0.00 H new ATOM 149 N ASP A 11 0.945 -1.858 1.046 1.00 0.00 N ATOM 150 CA ASP A 11 0.322 -2.329 -0.223 1.00 0.00 C ATOM 151 C ASP A 11 -1.008 -3.055 0.144 1.00 0.00 C ATOM 152 O ASP A 11 -1.052 -4.287 0.230 1.00 0.00 O ATOM 153 CB ASP A 11 1.340 -3.241 -0.987 1.00 0.00 C ATOM 154 CG ASP A 11 2.518 -2.630 -1.790 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.079 -3.334 -2.634 1.00 0.00 O ATOM 0 H ASP A 11 1.084 -2.602 1.729 1.00 0.00 H new ATOM 0 HA ASP A 11 0.080 -1.506 -0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.773 -3.920 -0.252 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.762 -3.850 -1.682 1.00 0.00 H new ATOM 160 N THR A 12 -2.094 -2.284 0.366 1.00 0.00 N ATOM 161 CA THR A 12 -3.430 -2.844 0.737 1.00 0.00 C ATOM 162 C THR A 12 -4.269 -3.249 -0.516 1.00 0.00 C ATOM 163 O THR A 12 -4.497 -4.443 -0.727 1.00 0.00 O ATOM 164 CB THR A 12 -4.198 -1.922 1.738 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.389 -0.611 1.211 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.536 -1.784 3.121 1.00 0.00 C ATOM 0 H THR A 12 -2.080 -1.266 0.297 1.00 0.00 H new ATOM 0 HA THR A 12 -3.252 -3.774 1.278 1.00 0.00 H new ATOM 0 HB THR A 12 -5.153 -2.430 1.874 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.874 -0.064 1.864 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.138 -1.127 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.463 -2.766 3.589 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.538 -1.362 3.006 1.00 0.00 H new ATOM 174 N THR A 13 -4.717 -2.277 -1.333 1.00 0.00 N ATOM 175 CA THR A 13 -5.532 -2.532 -2.558 1.00 0.00 C ATOM 176 C THR A 13 -4.649 -2.766 -3.836 1.00 0.00 C ATOM 177 O THR A 13 -3.414 -2.732 -3.790 1.00 0.00 O ATOM 178 CB THR A 13 -6.604 -1.394 -2.652 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.606 -1.736 -3.604 1.00 0.00 O ATOM 180 CG2 THR A 13 -6.074 0.002 -3.019 1.00 0.00 C ATOM 0 H THR A 13 -4.529 -1.288 -1.171 1.00 0.00 H new ATOM 0 HA THR A 13 -6.068 -3.479 -2.491 1.00 0.00 H new ATOM 0 HB THR A 13 -6.994 -1.323 -1.637 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.944 -0.921 -4.030 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.903 0.708 -3.055 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.353 0.327 -2.268 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.589 -0.038 -3.994 1.00 0.00 H new ATOM 188 N ALA A 14 -5.315 -3.042 -4.973 1.00 0.00 N ATOM 189 CA ALA A 14 -4.656 -3.282 -6.281 1.00 0.00 C ATOM 190 C ALA A 14 -5.200 -2.285 -7.329 1.00 0.00 C ATOM 191 O ALA A 14 -6.398 -2.064 -7.521 1.00 0.00 O ATOM 192 CB ALA A 14 -4.902 -4.737 -6.715 1.00 0.00 C ATOM 193 OXT ALA A 14 -4.197 -1.681 -8.040 1.00 0.00 O ATOM 0 H ALA A 14 -6.332 -3.106 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.581 -3.126 -6.192 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.419 -4.917 -7.676 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.488 -5.414 -5.968 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.974 -4.912 -6.809 1.00 0.00 H new TER 200 ALA A 14