USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0471) USER MOD Single : A 8 THR OG1 : rot 89:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.649 -0.081 -0.881 1.00 25.00 N ATOM 30 CA LEU A 3 -17.534 -1.541 -0.806 1.00 25.00 C ATOM 31 C LEU A 3 -18.325 -2.174 -1.952 1.00 25.00 C ATOM 32 O LEU A 3 -17.815 -3.065 -2.624 1.00 25.00 O ATOM 33 CB LEU A 3 -18.098 -2.078 0.526 1.00 25.00 C ATOM 34 CG LEU A 3 -17.809 -3.561 0.776 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.681 -3.676 1.792 1.00 25.00 C ATOM 36 CD2 LEU A 3 -19.041 -4.229 1.339 1.00 25.00 C ATOM 0 HA LEU A 3 -16.477 -1.798 -0.875 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.680 -1.494 1.346 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.177 -1.922 0.541 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.528 -4.042 -0.161 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.465 -4.728 1.979 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -15.789 -3.186 1.402 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.980 -3.196 2.724 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.834 -5.284 1.516 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -19.317 -3.750 2.279 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.863 -4.135 0.629 1.00 25.00 H new ATOM 48 N LYS A 4 -19.526 -1.658 -2.237 1.00 25.00 N ATOM 49 CA LYS A 4 -20.352 -2.127 -3.366 1.00 25.00 C ATOM 50 C LYS A 4 -19.652 -1.757 -4.659 1.00 25.00 C ATOM 51 O LYS A 4 -19.642 -2.558 -5.606 1.00 25.00 O ATOM 52 CB LYS A 4 -21.754 -1.501 -3.269 1.00 25.00 C ATOM 53 CG LYS A 4 -22.675 -1.677 -4.526 1.00 25.00 C ATOM 54 CD LYS A 4 -23.000 -3.129 -4.898 1.00 25.00 C ATOM 55 CE LYS A 4 -24.126 -3.101 -5.963 1.00 25.00 C ATOM 56 NZ LYS A 4 -24.409 -4.391 -6.669 1.00 25.00 N ATOM 0 H LYS A 4 -19.955 -0.907 -1.697 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.475 -3.210 -3.339 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.263 -1.932 -2.407 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.641 -0.435 -3.073 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -23.610 -1.146 -4.349 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.194 -1.199 -5.379 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -22.115 -3.631 -5.290 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.320 -3.687 -4.018 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -25.044 -2.768 -5.480 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -23.869 -2.351 -6.712 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -25.178 -4.250 -7.355 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -23.554 -4.709 -7.168 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -24.692 -5.112 -5.975 1.00 25.00 H new ATOM 70 N TRP A 5 -19.109 -0.545 -4.722 1.00 25.00 N ATOM 71 CA TRP A 5 -18.396 -0.103 -5.918 1.00 25.00 C ATOM 72 C TRP A 5 -17.252 -1.079 -6.260 1.00 25.00 C ATOM 73 O TRP A 5 -17.181 -1.546 -7.392 1.00 25.00 O ATOM 74 CB TRP A 5 -17.897 1.318 -5.687 1.00 25.00 C ATOM 75 CG TRP A 5 -17.144 1.908 -6.790 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.598 2.230 -8.029 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.743 2.263 -6.794 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.596 2.746 -8.813 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.446 2.798 -8.089 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.700 2.164 -5.851 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.171 3.238 -8.447 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.423 2.609 -6.214 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.165 3.147 -7.513 1.00 25.00 C ATOM 0 H TRP A 5 -19.147 0.142 -3.969 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.065 -0.100 -6.779 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.755 1.955 -5.474 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.268 1.323 -4.797 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.619 2.097 -8.356 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.698 3.043 -9.783 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.882 1.753 -4.869 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.979 3.639 -9.431 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.617 2.544 -5.498 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.170 3.485 -7.764 1.00 25.00 H new ATOM 94 N ILE A 6 -16.434 -1.437 -5.285 1.00 25.00 N ATOM 95 CA ILE A 6 -15.334 -2.405 -5.442 1.00 25.00 C ATOM 96 C ILE A 6 -15.879 -3.784 -5.839 1.00 25.00 C ATOM 97 O ILE A 6 -15.346 -4.424 -6.773 1.00 25.00 O ATOM 98 CB ILE A 6 -14.578 -2.545 -4.095 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.696 -1.263 -3.836 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.708 -3.804 -4.072 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.516 -1.022 -4.870 1.00 25.00 C ATOM 0 H ILE A 6 -16.508 -1.062 -4.339 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.665 -2.043 -6.223 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.317 -2.638 -3.299 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.347 -0.389 -3.844 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.270 -1.333 -2.835 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -13.192 -3.872 -3.114 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -14.337 -4.684 -4.209 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.974 -3.754 -4.877 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -11.974 -0.116 -4.599 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.834 -1.872 -4.849 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.928 -0.913 -5.873 1.00 25.00 H new ATOM 113 N LYS A 7 -16.959 -4.231 -5.218 1.00 25.00 N ATOM 114 CA LYS A 7 -17.526 -5.518 -5.557 1.00 25.00 C ATOM 115 C LYS A 7 -18.061 -5.537 -6.963 1.00 25.00 C ATOM 116 O LYS A 7 -18.021 -6.597 -7.607 1.00 25.00 O ATOM 117 CB LYS A 7 -18.622 -5.889 -4.575 1.00 25.00 C ATOM 118 CG LYS A 7 -18.070 -6.437 -3.304 1.00 25.00 C ATOM 119 CD LYS A 7 -19.087 -6.375 -2.186 1.00 25.00 C ATOM 120 CE LYS A 7 -18.781 -7.400 -1.068 1.00 25.00 C ATOM 121 NZ LYS A 7 -17.350 -7.370 -0.627 1.00 25.00 N ATOM 0 H LYS A 7 -17.454 -3.724 -4.484 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.726 -6.256 -5.495 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.227 -5.009 -4.358 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.283 -6.626 -5.031 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.758 -7.470 -3.457 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.181 -5.875 -3.020 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.101 -5.370 -1.763 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.082 -6.564 -2.590 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -19.424 -7.199 -0.211 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -19.026 -8.401 -1.423 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -17.232 -7.976 0.210 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -16.743 -7.719 -1.395 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -17.080 -6.394 -0.389 1.00 25.00 H new ATOM 135 N THR A 8 -18.568 -4.421 -7.462 1.00 25.00 N ATOM 136 CA THR A 8 -19.049 -4.346 -8.855 1.00 25.00 C ATOM 137 C THR A 8 -17.865 -4.458 -9.849 1.00 25.00 C ATOM 138 O THR A 8 -17.977 -5.147 -10.864 1.00 25.00 O ATOM 139 CB THR A 8 -19.760 -2.990 -9.038 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.742 -2.839 -8.032 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.503 -2.942 -10.378 1.00 25.00 C ATOM 0 H THR A 8 -18.662 -3.552 -6.936 1.00 25.00 H new ATOM 0 HA THR A 8 -19.734 -5.170 -9.055 1.00 25.00 H new ATOM 0 HB THR A 8 -19.002 -2.208 -8.992 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.341 -2.417 -7.244 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.997 -1.976 -10.486 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.792 -3.079 -11.193 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.249 -3.737 -10.409 1.00 25.00 H new ATOM 149 N LEU A 9 -16.730 -3.855 -9.515 1.00 25.00 N ATOM 150 CA LEU A 9 -15.551 -3.907 -10.378 1.00 25.00 C ATOM 151 C LEU A 9 -14.886 -5.289 -10.338 1.00 25.00 C ATOM 152 O LEU A 9 -14.473 -5.815 -11.368 1.00 25.00 O ATOM 153 CB LEU A 9 -14.519 -2.881 -9.877 1.00 25.00 C ATOM 154 CG LEU A 9 -14.867 -1.393 -9.898 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.792 -0.627 -9.099 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.939 -0.838 -11.338 1.00 25.00 C ATOM 0 H LEU A 9 -16.599 -3.324 -8.654 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.873 -3.692 -11.397 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.270 -3.144 -8.849 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.613 -3.013 -10.469 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.851 -1.261 -9.449 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -14.025 0.438 -9.104 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.775 -0.990 -8.071 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.816 -0.787 -9.557 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.189 0.223 -11.307 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.974 -0.969 -11.827 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.705 -1.375 -11.897 1.00 25.00 H new ATOM 168 N LEU A 10 -14.867 -5.905 -9.164 1.00 25.00 N ATOM 169 CA LEU A 10 -14.342 -7.272 -9.030 1.00 25.00 C ATOM 170 C LEU A 10 -15.311 -8.319 -9.625 1.00 25.00 C ATOM 171 O LEU A 10 -14.950 -9.432 -9.947 1.00 25.00 O ATOM 172 CB LEU A 10 -14.092 -7.664 -7.565 1.00 25.00 C ATOM 173 CG LEU A 10 -12.983 -6.920 -6.778 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.006 -7.484 -5.369 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.619 -7.079 -7.378 1.00 25.00 C ATOM 0 H LEU A 10 -15.204 -5.492 -8.294 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.399 -7.269 -9.578 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.028 -7.532 -7.023 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.857 -8.728 -7.542 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.184 -5.849 -6.801 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.241 -6.993 -4.768 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -13.985 -7.309 -4.923 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -12.809 -8.555 -5.403 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.891 -6.533 -6.777 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.352 -8.136 -7.400 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.620 -6.684 -8.394 1.00 25.00 H new