USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 hydrogens (0 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 Single : A 3 HIS : no HD1:sc= -0.0438 X(o=-0.044,f=-0.13) USER MOD ----------------------------------------------------------------- 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 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