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 75:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.765 0.127 -0.886 1.00 25.00 N ATOM 30 CA LEU A 3 -17.586 -1.319 -0.768 1.00 25.00 C ATOM 31 C LEU A 3 -18.288 -2.012 -1.918 1.00 25.00 C ATOM 32 O LEU A 3 -17.726 -2.902 -2.558 1.00 25.00 O ATOM 33 CB LEU A 3 -18.142 -1.824 0.556 1.00 25.00 C ATOM 34 CG LEU A 3 -17.435 -1.331 1.843 1.00 25.00 C ATOM 35 CD1 LEU A 3 -18.225 -1.800 3.039 1.00 25.00 C ATOM 36 CD2 LEU A 3 -15.999 -1.842 1.921 1.00 25.00 C ATOM 0 HA LEU A 3 -16.520 -1.543 -0.802 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -19.192 -1.538 0.615 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.108 -2.913 0.546 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.391 -0.242 1.828 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -17.738 -1.460 3.953 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -19.234 -1.391 2.992 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -18.274 -2.889 3.038 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -15.532 -1.477 2.836 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -16.000 -2.932 1.924 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -15.437 -1.482 1.059 1.00 25.00 H new ATOM 48 N LYS A 4 -19.501 -1.575 -2.226 1.00 25.00 N ATOM 49 CA LYS A 4 -20.280 -2.160 -3.323 1.00 25.00 C ATOM 50 C LYS A 4 -19.649 -1.807 -4.662 1.00 25.00 C ATOM 51 O LYS A 4 -19.705 -2.589 -5.609 1.00 25.00 O ATOM 52 CB LYS A 4 -21.727 -1.662 -3.271 1.00 25.00 C ATOM 53 CG LYS A 4 -22.541 -2.202 -2.073 1.00 25.00 C ATOM 54 CD LYS A 4 -22.846 -3.695 -2.227 1.00 25.00 C ATOM 55 CE LYS A 4 -23.797 -4.187 -1.140 1.00 25.00 C ATOM 56 NZ LYS A 4 -24.100 -5.640 -1.326 1.00 25.00 N ATOM 0 H LYS A 4 -19.973 -0.816 -1.734 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.281 -3.244 -3.212 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.723 -0.573 -3.232 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -22.230 -1.946 -4.195 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -21.985 -2.037 -1.150 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -23.475 -1.646 -1.986 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -23.286 -3.878 -3.207 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -21.917 -4.263 -2.184 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -23.351 -4.025 -0.158 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -24.721 -3.610 -1.169 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -24.748 -5.958 -0.578 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -24.545 -5.786 -2.255 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -23.218 -6.188 -1.275 1.00 25.00 H new ATOM 70 N TRP A 5 -18.991 -0.664 -4.730 1.00 25.00 N ATOM 71 CA TRP A 5 -18.260 -0.268 -5.923 1.00 25.00 C ATOM 72 C TRP A 5 -17.122 -1.266 -6.178 1.00 25.00 C ATOM 73 O TRP A 5 -17.000 -1.788 -7.272 1.00 25.00 O ATOM 74 CB TRP A 5 -17.729 1.155 -5.750 1.00 25.00 C ATOM 75 CG TRP A 5 -16.984 1.694 -6.919 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.436 1.849 -8.184 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.623 2.185 -6.938 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.492 2.406 -8.992 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.362 2.638 -8.257 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.608 2.295 -5.966 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.119 3.194 -8.633 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.357 2.855 -6.334 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.130 3.299 -7.663 1.00 25.00 C ATOM 0 H TRP A 5 -18.947 0.012 -3.967 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.921 -0.277 -6.789 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.569 1.817 -5.537 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.075 1.179 -4.879 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.425 1.566 -8.513 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.609 2.616 -9.983 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.780 1.958 -4.955 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.943 3.528 -9.645 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.572 2.944 -5.598 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.173 3.725 -7.924 1.00 25.00 H new ATOM 94 N ILE A 6 -16.352 -1.594 -5.152 1.00 25.00 N ATOM 95 CA ILE A 6 -15.276 -2.590 -5.296 1.00 25.00 C ATOM 96 C ILE A 6 -15.858 -3.952 -5.673 1.00 25.00 C ATOM 97 O ILE A 6 -15.322 -4.640 -6.550 1.00 25.00 O ATOM 98 CB ILE A 6 -14.416 -2.726 -3.989 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.689 -1.400 -3.667 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.388 -3.886 -4.105 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.645 -0.917 -4.705 1.00 25.00 C ATOM 0 H ILE A 6 -16.442 -1.196 -4.217 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.620 -2.239 -6.092 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.099 -2.958 -3.172 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.440 -0.619 -3.549 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.189 -1.510 -2.705 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.809 -3.953 -3.184 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.916 -4.825 -4.271 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.717 -3.695 -4.942 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.204 0.021 -4.368 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.862 -1.668 -4.811 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.133 -0.764 -5.668 1.00 25.00 H new ATOM 113 N LYS A 7 -16.972 -4.333 -5.055 1.00 25.00 N ATOM 114 CA LYS A 7 -17.629 -5.607 -5.405 1.00 25.00 C ATOM 115 C LYS A 7 -18.007 -5.646 -6.878 1.00 25.00 C ATOM 116 O LYS A 7 -17.816 -6.664 -7.532 1.00 25.00 O ATOM 117 CB LYS A 7 -18.917 -5.828 -4.579 1.00 25.00 C ATOM 118 CG LYS A 7 -18.751 -6.727 -3.350 1.00 25.00 C ATOM 119 CD LYS A 7 -18.311 -5.928 -2.147 1.00 25.00 C ATOM 120 CE LYS A 7 -18.177 -6.789 -0.912 1.00 25.00 C ATOM 121 NZ LYS A 7 -17.754 -5.948 0.250 1.00 25.00 N ATOM 0 H LYS A 7 -17.438 -3.797 -4.323 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.908 -6.394 -5.182 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.293 -4.858 -4.253 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.677 -6.262 -5.228 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.694 -7.228 -3.132 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -18.018 -7.505 -3.561 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -17.355 -5.449 -2.360 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -19.031 -5.132 -1.957 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -19.127 -7.276 -0.693 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -17.446 -7.579 -1.086 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -17.664 -6.546 1.096 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -16.838 -5.503 0.041 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -18.466 -5.210 0.422 1.00 25.00 H new ATOM 135 N THR A 8 -18.530 -4.549 -7.399 1.00 25.00 N ATOM 136 CA THR A 8 -18.963 -4.487 -8.791 1.00 25.00 C ATOM 137 C THR A 8 -17.761 -4.449 -9.749 1.00 25.00 C ATOM 138 O THR A 8 -17.796 -5.034 -10.837 1.00 25.00 O ATOM 139 CB THR A 8 -19.884 -3.265 -9.023 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.856 -3.199 -7.967 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.645 -3.371 -10.332 1.00 25.00 C ATOM 0 H THR A 8 -18.667 -3.683 -6.878 1.00 25.00 H new ATOM 0 HA THR A 8 -19.531 -5.393 -9.004 1.00 25.00 H new ATOM 0 HB THR A 8 -19.249 -2.379 -9.047 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.428 -2.870 -7.149 1.00 25.00 H new ATOM 0 HG21 THR A 8 -21.280 -2.493 -10.456 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.938 -3.428 -11.160 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.264 -4.268 -10.321 1.00 25.00 H new ATOM 149 N LEU A 9 -16.689 -3.798 -9.325 1.00 25.00 N ATOM 150 CA LEU A 9 -15.466 -3.710 -10.128 1.00 25.00 C ATOM 151 C LEU A 9 -14.873 -5.100 -10.380 1.00 25.00 C ATOM 152 O LEU A 9 -14.384 -5.377 -11.492 1.00 25.00 O ATOM 153 CB LEU A 9 -14.428 -2.827 -9.419 1.00 25.00 C ATOM 154 CG LEU A 9 -14.609 -1.322 -9.600 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.745 -0.599 -8.575 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.222 -0.882 -11.008 1.00 25.00 C ATOM 0 H LEU A 9 -16.635 -3.319 -8.426 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.725 -3.264 -11.088 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.453 -3.052 -8.353 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.437 -3.102 -9.780 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.660 -1.073 -9.453 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.865 0.478 -8.693 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -14.052 -0.890 -7.570 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.699 -0.867 -8.727 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.362 0.195 -11.104 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.177 -1.130 -11.192 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -14.850 -1.396 -11.735 1.00 25.00 H new ATOM 168 N LEU A 10 -14.925 -5.969 -9.375 1.00 25.00 N ATOM 169 CA LEU A 10 -14.468 -7.353 -9.533 1.00 25.00 C ATOM 170 C LEU A 10 -15.506 -8.197 -10.266 1.00 25.00 C ATOM 171 O LEU A 10 -15.187 -8.959 -11.178 1.00 25.00 O ATOM 172 CB LEU A 10 -14.208 -7.995 -8.167 1.00 25.00 C ATOM 173 CG LEU A 10 -12.925 -7.609 -7.414 1.00 25.00 C ATOM 174 CD1 LEU A 10 -12.997 -8.239 -6.039 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.665 -8.087 -8.135 1.00 25.00 C ATOM 0 H LEU A 10 -15.277 -5.744 -8.444 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.547 -7.321 -10.115 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.055 -7.761 -7.523 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.201 -9.076 -8.304 1.00 25.00 H new ATOM 0 HG LEU A 10 -12.861 -6.523 -7.355 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.100 -7.985 -5.475 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -13.875 -7.864 -5.513 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.069 -9.322 -6.138 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.785 -7.791 -7.565 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.689 -9.173 -8.228 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.622 -7.639 -9.128 1.00 25.00 H new