USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 76:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.647 -0.075 -0.843 1.00 25.00 N ATOM 30 CA LEU A 3 -17.610 -1.533 -0.793 1.00 25.00 C ATOM 31 C LEU A 3 -18.372 -2.136 -1.972 1.00 25.00 C ATOM 32 O LEU A 3 -17.850 -3.001 -2.677 1.00 25.00 O ATOM 33 CB LEU A 3 -18.207 -2.025 0.530 1.00 25.00 C ATOM 34 CG LEU A 3 -18.198 -3.544 0.756 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.777 -4.104 0.807 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.923 -3.856 2.051 1.00 25.00 C ATOM 0 HA LEU A 3 -16.571 -1.855 -0.858 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.662 -1.554 1.348 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.238 -1.676 0.591 1.00 25.00 H new ATOM 0 HG LEU A 3 -18.705 -4.018 -0.085 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.816 -5.181 0.968 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.270 -3.896 -0.135 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.230 -3.634 1.624 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.921 -4.933 2.219 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.418 -3.359 2.879 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.951 -3.501 1.987 1.00 25.00 H new ATOM 48 N LYS A 4 -19.579 -1.647 -2.226 1.00 25.00 N ATOM 49 CA LYS A 4 -20.368 -2.129 -3.366 1.00 25.00 C ATOM 50 C LYS A 4 -19.695 -1.731 -4.673 1.00 25.00 C ATOM 51 O LYS A 4 -19.699 -2.493 -5.638 1.00 25.00 O ATOM 52 CB LYS A 4 -21.793 -1.568 -3.316 1.00 25.00 C ATOM 53 CG LYS A 4 -22.736 -2.232 -4.320 1.00 25.00 C ATOM 54 CD LYS A 4 -24.119 -1.609 -4.283 1.00 25.00 C ATOM 55 CE LYS A 4 -25.064 -2.321 -5.243 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.386 -1.618 -5.316 1.00 25.00 N ATOM 0 H LYS A 4 -20.034 -0.925 -1.668 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.424 -3.216 -3.310 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.193 -1.698 -2.310 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.762 -0.496 -3.510 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.322 -2.141 -5.324 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.810 -3.297 -4.101 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.518 -1.660 -3.270 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -24.054 -0.554 -4.547 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.616 -2.364 -6.236 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.213 -3.350 -4.916 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.011 -2.122 -5.976 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.822 -1.599 -4.372 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.243 -0.644 -5.651 1.00 25.00 H new ATOM 70 N TRP A 5 -19.090 -0.555 -4.701 1.00 25.00 N ATOM 71 CA TRP A 5 -18.407 -0.078 -5.902 1.00 25.00 C ATOM 72 C TRP A 5 -17.255 -1.016 -6.280 1.00 25.00 C ATOM 73 O TRP A 5 -17.117 -1.401 -7.443 1.00 25.00 O ATOM 74 CB TRP A 5 -17.907 1.354 -5.677 1.00 25.00 C ATOM 75 CG TRP A 5 -17.814 2.162 -6.939 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.845 2.596 -7.713 1.00 25.00 C ATOM 77 CD2 TRP A 5 -16.622 2.672 -7.574 1.00 25.00 C ATOM 78 NE1 TRP A 5 -18.405 3.324 -8.779 1.00 25.00 N ATOM 79 CE2 TRP A 5 -17.042 3.403 -8.728 1.00 25.00 C ATOM 80 CE3 TRP A 5 -15.246 2.597 -7.282 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -16.129 4.052 -9.583 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -14.322 3.251 -8.144 1.00 25.00 C ATOM 83 CH2 TRP A 5 -14.779 3.972 -9.286 1.00 25.00 C ATOM 0 H TRP A 5 -19.055 0.089 -3.910 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.111 -0.073 -6.734 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.577 1.859 -4.981 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -16.925 1.317 -5.205 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.885 2.389 -7.508 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -18.997 3.741 -9.497 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.898 2.052 -6.417 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -16.474 4.598 -10.449 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -13.264 3.201 -7.931 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -14.062 4.462 -9.928 1.00 25.00 H new ATOM 94 N ILE A 6 -16.478 -1.441 -5.292 1.00 25.00 N ATOM 95 CA ILE A 6 -15.362 -2.369 -5.520 1.00 25.00 C ATOM 96 C ILE A 6 -15.896 -3.763 -5.883 1.00 25.00 C ATOM 97 O ILE A 6 -15.373 -4.415 -6.790 1.00 25.00 O ATOM 98 CB ILE A 6 -14.423 -2.443 -4.267 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.802 -1.058 -3.981 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.270 -3.453 -4.497 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.214 -0.906 -2.561 1.00 25.00 C ATOM 0 H ILE A 6 -16.596 -1.160 -4.319 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.771 -1.993 -6.355 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.030 -2.767 -3.421 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -13.014 -0.869 -4.710 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.564 -0.293 -4.130 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.633 -3.486 -3.613 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.685 -4.444 -4.682 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.679 -3.141 -5.358 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.799 0.095 -2.444 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.001 -1.061 -1.823 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.427 -1.645 -2.412 1.00 25.00 H new ATOM 113 N LYS A 7 -16.972 -4.203 -5.238 1.00 25.00 N ATOM 114 CA LYS A 7 -17.592 -5.494 -5.577 1.00 25.00 C ATOM 115 C LYS A 7 -18.075 -5.519 -7.022 1.00 25.00 C ATOM 116 O LYS A 7 -17.944 -6.526 -7.709 1.00 25.00 O ATOM 117 CB LYS A 7 -18.780 -5.761 -4.654 1.00 25.00 C ATOM 118 CG LYS A 7 -18.393 -6.213 -3.258 1.00 25.00 C ATOM 119 CD LYS A 7 -19.606 -6.183 -2.365 1.00 25.00 C ATOM 120 CE LYS A 7 -19.321 -6.790 -1.000 1.00 25.00 C ATOM 121 NZ LYS A 7 -20.551 -6.760 -0.137 1.00 25.00 N ATOM 0 H LYS A 7 -17.434 -3.695 -4.484 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.834 -6.267 -5.449 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.378 -4.853 -4.577 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.414 -6.522 -5.108 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.979 -7.221 -3.292 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.616 -5.562 -2.856 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.940 -5.153 -2.241 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.421 -6.728 -2.841 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.979 -7.818 -1.118 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -18.516 -6.240 -0.513 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -20.335 -7.179 0.790 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -20.861 -5.776 -0.008 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -21.310 -7.305 -0.595 1.00 25.00 H new ATOM 135 N THR A 8 -18.610 -4.403 -7.489 1.00 25.00 N ATOM 136 CA THR A 8 -19.090 -4.289 -8.869 1.00 25.00 C ATOM 137 C THR A 8 -17.921 -4.442 -9.850 1.00 25.00 C ATOM 138 O THR A 8 -18.048 -5.074 -10.899 1.00 25.00 O ATOM 139 CB THR A 8 -19.776 -2.910 -9.087 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.811 -2.735 -8.113 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.416 -2.801 -10.453 1.00 25.00 C ATOM 0 H THR A 8 -18.726 -3.555 -6.934 1.00 25.00 H new ATOM 0 HA THR A 8 -19.816 -5.082 -9.050 1.00 25.00 H new ATOM 0 HB THR A 8 -19.001 -2.149 -8.996 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.410 -2.523 -7.244 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.882 -1.821 -10.559 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.654 -2.926 -11.223 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.173 -3.577 -10.563 1.00 25.00 H new ATOM 149 N LEU A 9 -16.773 -3.879 -9.493 1.00 25.00 N ATOM 150 CA LEU A 9 -15.585 -3.941 -10.345 1.00 25.00 C ATOM 151 C LEU A 9 -14.952 -5.334 -10.402 1.00 25.00 C ATOM 152 O LEU A 9 -14.493 -5.765 -11.461 1.00 25.00 O ATOM 153 CB LEU A 9 -14.532 -2.949 -9.827 1.00 25.00 C ATOM 154 CG LEU A 9 -14.869 -1.460 -10.000 1.00 25.00 C ATOM 155 CD1 LEU A 9 -14.058 -0.618 -9.033 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.595 -1.004 -11.420 1.00 25.00 C ATOM 0 H LEU A 9 -16.636 -3.373 -8.618 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.913 -3.687 -11.353 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.368 -3.144 -8.767 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.590 -3.150 -10.337 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.930 -1.331 -9.788 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -14.308 0.434 -9.168 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -14.287 -0.917 -8.010 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.995 -0.766 -9.225 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.842 0.053 -11.517 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.541 -1.154 -11.653 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.205 -1.584 -12.112 1.00 25.00 H new ATOM 168 N LEU A 10 -14.862 -6.010 -9.265 1.00 25.00 N ATOM 169 CA LEU A 10 -14.148 -7.294 -9.186 1.00 25.00 C ATOM 170 C LEU A 10 -15.013 -8.526 -9.421 1.00 25.00 C ATOM 171 O LEU A 10 -14.558 -9.518 -9.980 1.00 25.00 O ATOM 172 CB LEU A 10 -13.475 -7.437 -7.820 1.00 25.00 C ATOM 173 CG LEU A 10 -12.354 -6.435 -7.507 1.00 25.00 C ATOM 174 CD1 LEU A 10 -11.918 -6.634 -6.073 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.146 -6.613 -8.440 1.00 25.00 C ATOM 0 H LEU A 10 -15.270 -5.699 -8.383 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.422 -7.259 -9.998 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -14.241 -7.346 -7.050 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.065 -8.444 -7.744 1.00 25.00 H new ATOM 0 HG LEU A 10 -12.740 -5.427 -7.661 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -11.121 -5.930 -5.834 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -12.765 -6.464 -5.408 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -11.553 -7.653 -5.942 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.377 -5.884 -8.183 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -10.744 -7.620 -8.327 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.459 -6.462 -9.473 1.00 25.00 H new