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 61:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.769 0.040 -0.881 1.00 25.00 N ATOM 30 CA LEU A 3 -17.695 -1.423 -0.755 1.00 25.00 C ATOM 31 C LEU A 3 -18.427 -2.061 -1.936 1.00 25.00 C ATOM 32 O LEU A 3 -17.910 -2.966 -2.597 1.00 25.00 O ATOM 33 CB LEU A 3 -18.311 -1.869 0.582 1.00 25.00 C ATOM 34 CG LEU A 3 -18.079 -3.315 1.070 1.00 25.00 C ATOM 35 CD1 LEU A 3 -18.445 -3.389 2.551 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.903 -4.345 0.299 1.00 25.00 C ATOM 0 HA LEU A 3 -16.654 -1.745 -0.767 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.939 -1.197 1.356 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.388 -1.713 0.516 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.030 -3.557 0.902 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -18.287 -4.404 2.914 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -17.817 -2.700 3.116 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -19.492 -3.115 2.681 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.696 -5.342 0.688 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -19.964 -4.123 0.415 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -18.638 -4.306 -0.758 1.00 25.00 H new ATOM 48 N LYS A 4 -19.615 -1.549 -2.230 1.00 25.00 N ATOM 49 CA LYS A 4 -20.416 -2.052 -3.349 1.00 25.00 C ATOM 50 C LYS A 4 -19.712 -1.773 -4.667 1.00 25.00 C ATOM 51 O LYS A 4 -19.724 -2.598 -5.572 1.00 25.00 O ATOM 52 CB LYS A 4 -21.800 -1.397 -3.328 1.00 25.00 C ATOM 53 CG LYS A 4 -22.845 -2.120 -4.166 1.00 25.00 C ATOM 54 CD LYS A 4 -24.240 -1.606 -3.822 1.00 25.00 C ATOM 55 CE LYS A 4 -25.314 -2.384 -4.563 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.697 -1.989 -4.122 1.00 25.00 N ATOM 0 H LYS A 4 -20.049 -0.785 -1.712 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.536 -3.131 -3.248 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.150 -1.345 -2.297 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.710 -0.371 -3.686 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.643 -1.965 -5.226 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.789 -3.193 -3.984 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.405 -1.687 -2.748 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -24.313 -0.549 -4.076 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -25.212 -2.213 -5.635 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.170 -3.451 -4.395 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.401 -2.542 -4.651 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.803 -2.175 -3.104 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.844 -0.976 -4.305 1.00 25.00 H new ATOM 70 N TRP A 5 -19.066 -0.622 -4.750 1.00 25.00 N ATOM 71 CA TRP A 5 -18.299 -0.246 -5.936 1.00 25.00 C ATOM 72 C TRP A 5 -17.157 -1.233 -6.195 1.00 25.00 C ATOM 73 O TRP A 5 -17.033 -1.753 -7.299 1.00 25.00 O ATOM 74 CB TRP A 5 -17.756 1.168 -5.745 1.00 25.00 C ATOM 75 CG TRP A 5 -16.802 1.607 -6.795 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.068 1.842 -8.097 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.397 1.885 -6.634 1.00 25.00 C ATOM 78 NE1 TRP A 5 -15.956 2.246 -8.775 1.00 25.00 N ATOM 79 CE2 TRP A 5 -14.905 2.299 -7.905 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.505 1.837 -5.543 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -13.564 2.674 -8.111 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.148 2.202 -5.747 1.00 25.00 C ATOM 83 CH2 TRP A 5 -12.696 2.624 -7.035 1.00 25.00 C ATOM 0 H TRP A 5 -19.055 0.076 -4.006 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.954 -0.274 -6.807 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.594 1.865 -5.718 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.262 1.226 -4.775 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.043 1.724 -8.547 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -15.916 2.472 -9.769 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.849 1.527 -4.567 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.221 2.993 -9.084 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.452 2.160 -4.922 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -11.663 2.908 -7.170 1.00 25.00 H new ATOM 94 N ILE A 6 -16.374 -1.547 -5.170 1.00 25.00 N ATOM 95 CA ILE A 6 -15.266 -2.503 -5.307 1.00 25.00 C ATOM 96 C ILE A 6 -15.815 -3.864 -5.738 1.00 25.00 C ATOM 97 O ILE A 6 -15.300 -4.484 -6.670 1.00 25.00 O ATOM 98 CB ILE A 6 -14.471 -2.653 -3.963 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.744 -1.336 -3.627 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.432 -3.800 -4.050 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.261 -1.236 -2.166 1.00 25.00 C ATOM 0 H ILE A 6 -16.480 -1.158 -4.233 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.580 -2.124 -6.064 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.189 -2.890 -3.178 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.885 -1.229 -4.290 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.413 -0.501 -3.835 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.897 -3.879 -3.104 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.944 -4.740 -4.257 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.723 -3.589 -4.851 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.760 -0.280 -2.013 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.116 -1.309 -1.494 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.565 -2.048 -1.957 1.00 25.00 H new ATOM 113 N LYS A 7 -16.886 -4.316 -5.095 1.00 25.00 N ATOM 114 CA LYS A 7 -17.493 -5.595 -5.446 1.00 25.00 C ATOM 115 C LYS A 7 -17.983 -5.629 -6.890 1.00 25.00 C ATOM 116 O LYS A 7 -17.836 -6.642 -7.570 1.00 25.00 O ATOM 117 CB LYS A 7 -18.652 -5.899 -4.485 1.00 25.00 C ATOM 118 CG LYS A 7 -18.807 -7.376 -4.171 1.00 25.00 C ATOM 119 CD LYS A 7 -17.704 -7.860 -3.231 1.00 25.00 C ATOM 120 CE LYS A 7 -17.680 -9.383 -3.174 1.00 25.00 C ATOM 121 NZ LYS A 7 -16.598 -9.886 -2.272 1.00 25.00 N ATOM 0 H LYS A 7 -17.349 -3.820 -4.333 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.723 -6.361 -5.352 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.495 -5.353 -3.555 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.580 -5.529 -4.920 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.781 -7.553 -3.715 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -18.779 -7.952 -5.096 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -16.738 -7.488 -3.573 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -17.866 -7.455 -2.232 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.645 -9.749 -2.824 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -17.532 -9.782 -4.177 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -16.613 -10.926 -2.259 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -15.675 -9.557 -2.620 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -16.753 -9.525 -1.309 1.00 25.00 H new ATOM 135 N THR A 8 -18.521 -4.518 -7.368 1.00 25.00 N ATOM 136 CA THR A 8 -18.998 -4.432 -8.749 1.00 25.00 C ATOM 137 C THR A 8 -17.830 -4.514 -9.731 1.00 25.00 C ATOM 138 O THR A 8 -17.919 -5.204 -10.751 1.00 25.00 O ATOM 139 CB THR A 8 -19.766 -3.107 -9.004 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.801 -2.955 -8.027 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.423 -3.105 -10.377 1.00 25.00 C ATOM 0 H THR A 8 -18.640 -3.662 -6.826 1.00 25.00 H new ATOM 0 HA THR A 8 -19.674 -5.273 -8.904 1.00 25.00 H new ATOM 0 HB THR A 8 -19.045 -2.292 -8.944 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.404 -2.924 -7.132 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.953 -2.164 -10.525 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.659 -3.216 -11.146 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.129 -3.933 -10.444 1.00 25.00 H new ATOM 149 N LEU A 9 -16.734 -3.829 -9.422 1.00 25.00 N ATOM 150 CA LEU A 9 -15.559 -3.812 -10.301 1.00 25.00 C ATOM 151 C LEU A 9 -14.950 -5.200 -10.444 1.00 25.00 C ATOM 152 O LEU A 9 -14.539 -5.602 -11.538 1.00 25.00 O ATOM 153 CB LEU A 9 -14.481 -2.870 -9.748 1.00 25.00 C ATOM 154 CG LEU A 9 -14.713 -1.352 -9.819 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.447 -0.668 -9.324 1.00 25.00 C ATOM 156 CD2 LEU A 9 -15.045 -0.864 -11.228 1.00 25.00 C ATOM 0 H LEU A 9 -16.630 -3.277 -8.571 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.899 -3.463 -11.276 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.321 -3.130 -8.702 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.552 -3.086 -10.276 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.575 -1.106 -9.199 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.579 0.413 -9.362 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.246 -0.973 -8.297 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.608 -0.953 -9.958 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.198 0.215 -11.213 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -14.221 -1.104 -11.900 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.953 -1.354 -11.578 1.00 25.00 H new ATOM 168 N LEU A 10 -14.901 -5.933 -9.343 1.00 25.00 N ATOM 169 CA LEU A 10 -14.377 -7.297 -9.349 1.00 25.00 C ATOM 170 C LEU A 10 -15.313 -8.210 -10.131 1.00 25.00 C ATOM 171 O LEU A 10 -14.895 -9.023 -10.954 1.00 25.00 O ATOM 172 CB LEU A 10 -14.241 -7.807 -7.913 1.00 25.00 C ATOM 173 CG LEU A 10 -13.161 -7.109 -7.077 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.354 -7.453 -5.615 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.765 -7.527 -7.528 1.00 25.00 C ATOM 0 H LEU A 10 -15.218 -5.608 -8.429 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.397 -7.298 -9.825 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.201 -7.691 -7.410 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.024 -8.875 -7.942 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.255 -6.032 -7.217 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.587 -6.957 -5.020 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.339 -7.118 -5.289 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.276 -8.532 -5.482 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.018 -7.018 -6.919 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.653 -8.605 -7.413 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.625 -7.257 -8.575 1.00 25.00 H new