USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 Set 1.1: A 3 HIS : no HD1:sc= 0.442 K(o=1.1,f=-4.3!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -114:sc= 0.658 (180deg=0.408) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.432 3.604 -8.733 1.00 0.00 N ATOM 2 CA SER A 1 -5.938 3.543 -7.346 1.00 0.00 C ATOM 3 C SER A 1 -4.744 2.595 -7.231 1.00 0.00 C ATOM 4 O SER A 1 -4.863 1.497 -6.688 1.00 0.00 O ATOM 5 CB SER A 1 -7.064 3.155 -6.380 1.00 0.00 C ATOM 6 OG SER A 1 -8.117 4.094 -6.453 1.00 0.00 O ATOM 0 H1 SER A 1 -7.242 4.254 -8.785 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.674 3.946 -9.357 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.729 2.655 -9.038 1.00 0.00 H new ATOM 0 HA SER A 1 -5.593 4.538 -7.064 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.437 2.161 -6.626 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.679 3.109 -5.361 1.00 0.00 H new ATOM 0 HG SER A 1 -8.830 3.834 -5.833 1.00 0.00 H new ATOM 14 N CYS A 2 -3.592 3.026 -7.755 1.00 0.00 N ATOM 15 CA CYS A 2 -2.370 2.237 -7.756 1.00 0.00 C ATOM 16 C CYS A 2 -1.688 2.319 -6.390 1.00 0.00 C ATOM 17 O CYS A 2 -1.847 3.309 -5.676 1.00 0.00 O ATOM 18 CB CYS A 2 -1.420 2.747 -8.847 1.00 0.00 C ATOM 19 SG CYS A 2 -2.020 2.786 -10.564 1.00 0.00 S ATOM 0 H CYS A 2 -3.488 3.941 -8.193 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.622 1.197 -7.961 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.117 3.759 -8.578 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.523 2.128 -8.822 1.00 0.00 H new ATOM 24 N HIS A 3 -0.908 1.287 -6.049 1.00 0.00 N ATOM 25 CA HIS A 3 -0.021 1.278 -4.894 1.00 0.00 C ATOM 26 C HIS A 3 1.407 1.521 -5.380 1.00 0.00 C ATOM 27 O HIS A 3 1.751 1.141 -6.499 1.00 0.00 O ATOM 28 CB HIS A 3 -0.130 -0.058 -4.148 1.00 0.00 C ATOM 29 CG HIS A 3 0.407 -1.236 -4.922 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.402 -1.977 -5.781 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.676 -1.751 -4.953 1.00 0.00 C ATOM 32 CE1 HIS A 3 0.413 -2.891 -6.314 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.670 -2.799 -5.850 1.00 0.00 N ATOM 0 H HIS A 3 -0.880 0.419 -6.584 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.305 2.066 -4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.409 0.020 -3.203 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.176 -0.242 -3.904 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.523 -1.402 -4.382 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.095 -3.625 -7.040 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.462 -3.387 -6.109 1.00 0.00 H new ATOM 41 N PHE A 4 2.247 2.142 -4.544 1.00 0.00 N ATOM 42 CA PHE A 4 3.640 2.375 -4.891 1.00 0.00 C ATOM 43 C PHE A 4 4.426 1.075 -4.703 1.00 0.00 C ATOM 44 O PHE A 4 4.911 0.788 -3.610 1.00 0.00 O ATOM 45 CB PHE A 4 4.214 3.541 -4.079 1.00 0.00 C ATOM 46 CG PHE A 4 5.527 4.049 -4.640 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.519 4.964 -5.710 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.750 3.529 -4.175 1.00 0.00 C ATOM 49 CE1 PHE A 4 6.729 5.388 -6.286 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.959 3.940 -4.764 1.00 0.00 C ATOM 51 CZ PHE A 4 7.949 4.874 -5.815 1.00 0.00 C ATOM 0 H PHE A 4 1.979 2.490 -3.623 1.00 0.00 H new ATOM 0 HA PHE A 4 3.722 2.667 -5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.491 4.357 -4.060 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.363 3.222 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.581 5.341 -6.089 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.760 2.814 -3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.721 6.109 -7.090 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.896 3.538 -4.409 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.879 5.196 -6.260 1.00 0.00 H new ATOM 61 N GLY A 5 4.521 0.283 -5.775 1.00 0.00 N ATOM 62 CA GLY A 5 5.217 -0.991 -5.812 1.00 0.00 C ATOM 63 C GLY A 5 6.622 -0.830 -6.398 1.00 0.00 C ATOM 64 O GLY A 5 7.115 0.291 -6.526 1.00 0.00 O ATOM 0 H GLY A 5 4.097 0.527 -6.670 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.284 -1.403 -4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.649 -1.703 -6.410 1.00 0.00 H new ATOM 68 N PRO A 6 7.272 -1.950 -6.762 1.00 0.00 N ATOM 69 CA PRO A 6 8.609 -1.981 -7.338 1.00 0.00 C ATOM 70 C PRO A 6 8.762 -1.057 -8.549 1.00 0.00 C ATOM 71 O PRO A 6 9.741 -0.319 -8.637 1.00 0.00 O ATOM 72 CB PRO A 6 8.864 -3.445 -7.710 1.00 0.00 C ATOM 73 CG PRO A 6 7.997 -4.207 -6.710 1.00 0.00 C ATOM 74 CD PRO A 6 6.773 -3.302 -6.575 1.00 0.00 C ATOM 0 HA PRO A 6 9.341 -1.609 -6.621 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.574 -3.657 -8.739 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.917 -3.709 -7.615 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.730 -5.198 -7.077 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.505 -4.347 -5.756 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.017 -3.549 -7.321 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.305 -3.417 -5.597 1.00 0.00 H new ATOM 82 N LEU A 7 7.786 -1.087 -9.466 1.00 0.00 N ATOM 83 CA LEU A 7 7.804 -0.307 -10.696 1.00 0.00 C ATOM 84 C LEU A 7 6.941 0.945 -10.521 1.00 0.00 C ATOM 85 O LEU A 7 6.062 1.224 -11.334 1.00 0.00 O ATOM 86 CB LEU A 7 7.323 -1.177 -11.869 1.00 0.00 C ATOM 87 CG LEU A 7 8.118 -2.482 -12.051 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.537 -3.262 -13.236 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.610 -2.224 -12.296 1.00 0.00 C ATOM 0 H LEU A 7 6.952 -1.665 -9.366 1.00 0.00 H new ATOM 0 HA LEU A 7 8.820 0.017 -10.920 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.272 -1.423 -11.718 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.385 -0.595 -12.788 1.00 0.00 H new ATOM 0 HG LEU A 7 8.031 -3.057 -11.129 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.096 -4.188 -13.371 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.490 -3.495 -13.040 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.611 -2.658 -14.141 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.128 -3.175 -12.418 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.732 -1.625 -13.199 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.031 -1.688 -11.445 1.00 0.00 H new ATOM 101 N GLY A 8 7.209 1.707 -9.453 1.00 0.00 N ATOM 102 CA GLY A 8 6.513 2.947 -9.157 1.00 0.00 C ATOM 103 C GLY A 8 5.046 2.675 -8.839 1.00 0.00 C ATOM 104 O GLY A 8 4.735 1.724 -8.128 1.00 0.00 O ATOM 0 H GLY A 8 7.926 1.469 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.988 3.444 -8.311 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.587 3.624 -10.008 1.00 0.00 H new ATOM 108 N TRP A 9 4.142 3.498 -9.378 1.00 0.00 N ATOM 109 CA TRP A 9 2.709 3.339 -9.184 1.00 0.00 C ATOM 110 C TRP A 9 2.187 2.157 -10.003 1.00 0.00 C ATOM 111 O TRP A 9 1.896 2.297 -11.189 1.00 0.00 O ATOM 112 CB TRP A 9 2.001 4.652 -9.526 1.00 0.00 C ATOM 113 CG TRP A 9 2.262 5.749 -8.540 1.00 0.00 C ATOM 114 CD1 TRP A 9 2.988 6.867 -8.766 1.00 0.00 C ATOM 115 CD2 TRP A 9 1.846 5.821 -7.144 1.00 0.00 C ATOM 116 NE1 TRP A 9 3.047 7.628 -7.617 1.00 0.00 N ATOM 117 CE2 TRP A 9 2.361 7.025 -6.581 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.093 4.984 -6.292 1.00 0.00 C ATOM 119 CZ2 TRP A 9 2.142 7.379 -5.241 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.864 5.331 -4.948 1.00 0.00 C ATOM 121 CH2 TRP A 9 1.388 6.524 -4.421 1.00 0.00 C ATOM 0 H TRP A 9 4.391 4.295 -9.963 1.00 0.00 H new ATOM 0 HA TRP A 9 2.497 3.111 -8.139 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.320 4.980 -10.515 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.927 4.472 -9.581 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.453 7.126 -9.706 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.534 8.521 -7.542 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.686 4.061 -6.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.548 8.298 -4.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.282 4.676 -4.317 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.211 6.783 -3.387 1.00 0.00 H new ATOM 132 N VAL A 10 2.060 1.000 -9.344 1.00 0.00 N ATOM 133 CA VAL A 10 1.567 -0.243 -9.915 1.00 0.00 C ATOM 134 C VAL A 10 0.100 -0.407 -9.516 1.00 0.00 C ATOM 135 O VAL A 10 -0.222 -0.420 -8.330 1.00 0.00 O ATOM 136 CB VAL A 10 2.420 -1.420 -9.403 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.858 -2.767 -9.878 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.868 -1.299 -9.895 1.00 0.00 C ATOM 0 H VAL A 10 2.310 0.908 -8.359 1.00 0.00 H new ATOM 0 HA VAL A 10 1.641 -0.225 -11.002 1.00 0.00 H new ATOM 0 HB VAL A 10 2.393 -1.380 -8.314 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.483 -3.576 -9.499 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.841 -2.889 -9.505 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.850 -2.794 -10.968 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.451 -2.141 -9.521 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.883 -1.303 -10.985 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.300 -0.368 -9.529 1.00 0.00 H new ATOM 148 N CYS A 11 -0.779 -0.561 -10.512 1.00 0.00 N ATOM 149 CA CYS A 11 -2.186 -0.881 -10.317 1.00 0.00 C ATOM 150 C CYS A 11 -2.397 -2.379 -10.537 1.00 0.00 C ATOM 151 O CYS A 11 -1.594 -3.047 -11.189 1.00 0.00 O ATOM 152 CB CYS A 11 -3.061 -0.060 -11.275 1.00 0.00 C ATOM 153 SG CYS A 11 -3.644 1.550 -10.672 1.00 0.00 S ATOM 0 H CYS A 11 -0.521 -0.463 -11.494 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.478 -0.626 -9.298 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.498 0.105 -12.193 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.932 -0.660 -11.539 1.00 0.00 H new ATOM 158 N LYS A 12 -3.488 -2.900 -9.965 1.00 0.00 N ATOM 159 CA LYS A 12 -3.825 -4.314 -9.959 1.00 0.00 C ATOM 160 C LYS A 12 -4.523 -4.659 -11.278 1.00 0.00 C ATOM 161 O LYS A 12 -5.725 -4.909 -11.315 1.00 0.00 O ATOM 162 CB LYS A 12 -4.702 -4.631 -8.734 1.00 0.00 C ATOM 163 CG LYS A 12 -3.931 -4.719 -7.405 1.00 0.00 C ATOM 164 CD LYS A 12 -3.199 -3.450 -6.943 1.00 0.00 C ATOM 165 CE LYS A 12 -4.134 -2.263 -6.683 1.00 0.00 C ATOM 166 NZ LYS A 12 -3.372 -1.071 -6.275 1.00 0.00 N ATOM 0 H LYS A 12 -4.177 -2.325 -9.480 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.927 -4.927 -9.880 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.470 -3.863 -8.644 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.216 -5.577 -8.905 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.633 -5.009 -6.624 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.199 -5.522 -7.490 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.645 -3.672 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.467 -3.167 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.707 -2.042 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.852 -2.524 -5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.606 -0.829 -5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.354 -1.267 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.618 -0.273 -6.895 1.00 0.00 H new HETATM 180 N NH2 A 13 -3.761 -4.665 -12.374 1.00 0.00 N TER 183 NH2 A 13