USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 1.814 2.649 -4.626 1.00 55.32 N ATOM 37 CA LYS A 3 0.716 2.614 -5.586 1.00 2.23 C ATOM 38 C LYS A 3 -0.631 2.708 -4.876 1.00 5.33 C ATOM 39 O LYS A 3 -1.606 3.207 -5.438 1.00 62.30 O ATOM 40 CB LYS A 3 0.778 1.330 -6.416 1.00 4.10 C ATOM 41 CG LYS A 3 2.068 1.177 -7.203 1.00 63.32 C ATOM 42 CD LYS A 3 2.732 -0.163 -6.930 1.00 42.43 C ATOM 43 CE LYS A 3 3.530 -0.644 -8.132 1.00 64.12 C ATOM 44 NZ LYS A 3 2.793 -1.678 -8.910 1.00 31.24 N ATOM 0 HA LYS A 3 0.818 3.473 -6.249 1.00 2.23 H new ATOM 0 HB2 LYS A 3 0.663 0.473 -5.753 1.00 4.10 H new ATOM 0 HB3 LYS A 3 -0.064 1.313 -7.108 1.00 4.10 H new ATOM 0 HG2 LYS A 3 1.858 1.270 -8.269 1.00 63.32 H new ATOM 0 HG3 LYS A 3 2.753 1.984 -6.941 1.00 63.32 H new ATOM 0 HD2 LYS A 3 3.391 -0.075 -6.066 1.00 42.43 H new ATOM 0 HD3 LYS A 3 1.972 -0.902 -6.677 1.00 42.43 H new ATOM 0 HE2 LYS A 3 3.758 0.203 -8.779 1.00 64.12 H new ATOM 0 HE3 LYS A 3 4.482 -1.053 -7.795 1.00 64.12 H new ATOM 0 HZ1 LYS A 3 3.371 -1.980 -9.721 1.00 31.24 H new ATOM 0 HZ2 LYS A 3 2.597 -2.497 -8.300 1.00 31.24 H new ATOM 0 HZ3 LYS A 3 1.896 -1.280 -9.253 1.00 31.24 H new ATOM 58 N ASP A 4 -0.676 2.228 -3.638 1.00 74.11 N ATOM 59 CA ASP A 4 -1.903 2.260 -2.850 1.00 53.43 C ATOM 60 C ASP A 4 -2.134 3.649 -2.261 1.00 73.54 C ATOM 61 O ASP A 4 -3.272 4.045 -2.007 1.00 14.11 O ATOM 62 CB ASP A 4 -1.843 1.221 -1.730 1.00 2.01 C ATOM 63 CG ASP A 4 -2.862 0.114 -1.912 1.00 31.41 C ATOM 64 OD1 ASP A 4 -3.015 -0.371 -3.053 1.00 24.32 O ATOM 65 OD2 ASP A 4 -3.507 -0.269 -0.913 1.00 43.23 O ATOM 0 H ASP A 4 0.123 1.812 -3.159 1.00 74.11 H new ATOM 0 HA ASP A 4 -2.736 2.022 -3.511 1.00 53.43 H new ATOM 0 HB2 ASP A 4 -0.843 0.788 -1.693 1.00 2.01 H new ATOM 0 HB3 ASP A 4 -2.013 1.713 -0.772 1.00 2.01 H new ATOM 70 N LEU A 5 -1.048 4.382 -2.046 1.00 52.41 N ATOM 71 CA LEU A 5 -1.132 5.727 -1.486 1.00 22.32 C ATOM 72 C LEU A 5 -1.629 6.722 -2.529 1.00 72.34 C ATOM 73 O LEU A 5 -2.240 7.736 -2.193 1.00 3.43 O ATOM 74 CB LEU A 5 0.235 6.166 -0.956 1.00 75.24 C ATOM 75 CG LEU A 5 0.216 7.136 0.225 1.00 3.22 C ATOM 76 CD1 LEU A 5 1.471 6.973 1.069 1.00 10.21 C ATOM 77 CD2 LEU A 5 0.083 8.571 -0.265 1.00 25.32 C ATOM 0 H LEU A 5 -0.099 4.069 -2.251 1.00 52.41 H new ATOM 0 HA LEU A 5 -1.845 5.707 -0.662 1.00 22.32 H new ATOM 0 HB2 LEU A 5 0.791 5.276 -0.661 1.00 75.24 H new ATOM 0 HB3 LEU A 5 0.787 6.630 -1.773 1.00 75.24 H new ATOM 0 HG LEU A 5 -0.649 6.904 0.847 1.00 3.22 H new ATOM 0 HD11 LEU A 5 1.440 7.671 1.905 1.00 10.21 H new ATOM 0 HD12 LEU A 5 1.523 5.953 1.450 1.00 10.21 H new ATOM 0 HD13 LEU A 5 2.350 7.178 0.457 1.00 10.21 H new ATOM 0 HD21 LEU A 5 0.071 9.248 0.589 1.00 25.32 H new ATOM 0 HD22 LEU A 5 0.927 8.815 -0.910 1.00 25.32 H new ATOM 0 HD23 LEU A 5 -0.845 8.679 -0.826 1.00 25.32 H new ATOM 89 N ARG A 6 -1.366 6.423 -3.797 1.00 63.33 N ATOM 90 CA ARG A 6 -1.787 7.290 -4.890 1.00 55.44 C ATOM 91 C ARG A 6 -3.296 7.519 -4.852 1.00 63.12 C ATOM 92 O ARG A 6 -3.783 8.580 -5.242 1.00 15.44 O ATOM 93 CB ARG A 6 -1.387 6.683 -6.236 1.00 21.41 C ATOM 94 CG ARG A 6 0.057 6.957 -6.623 1.00 1.45 C ATOM 95 CD ARG A 6 0.215 7.091 -8.129 1.00 74.11 C ATOM 96 NE ARG A 6 1.065 8.221 -8.493 1.00 0.25 N ATOM 97 CZ ARG A 6 1.592 8.386 -9.701 1.00 12.12 C ATOM 98 NH1 ARG A 6 1.356 7.498 -10.657 1.00 42.40 N ATOM 99 NH2 ARG A 6 2.356 9.441 -9.955 1.00 34.14 N ATOM 0 H ARG A 6 -0.863 5.586 -4.092 1.00 63.33 H new ATOM 0 HA ARG A 6 -1.287 8.251 -4.770 1.00 55.44 H new ATOM 0 HB2 ARG A 6 -1.546 5.605 -6.201 1.00 21.41 H new ATOM 0 HB3 ARG A 6 -2.043 7.077 -7.012 1.00 21.41 H new ATOM 0 HG2 ARG A 6 0.397 7.872 -6.138 1.00 1.45 H new ATOM 0 HG3 ARG A 6 0.692 6.148 -6.260 1.00 1.45 H new ATOM 0 HD2 ARG A 6 0.642 6.172 -8.532 1.00 74.11 H new ATOM 0 HD3 ARG A 6 -0.767 7.214 -8.587 1.00 74.11 H new ATOM 0 HE ARG A 6 1.265 8.923 -7.780 1.00 0.25 H new ATOM 0 HH11 ARG A 6 0.769 6.686 -10.465 1.00 42.40 H new ATOM 0 HH12 ARG A 6 1.762 7.627 -11.584 1.00 42.40 H new ATOM 0 HH21 ARG A 6 2.539 10.126 -9.222 1.00 34.14 H new ATOM 0 HH22 ARG A 6 2.760 9.566 -10.883 1.00 34.14 H new ATOM 113 N HIS A 7 -4.029 6.516 -4.381 1.00 34.41 N ATOM 114 CA HIS A 7 -5.482 6.607 -4.292 1.00 14.03 C ATOM 115 C HIS A 7 -5.900 7.485 -3.116 1.00 34.21 C ATOM 116 O HIS A 7 -7.029 7.973 -3.064 1.00 44.40 O ATOM 117 CB HIS A 7 -6.094 5.213 -4.146 1.00 12.43 C ATOM 118 CG HIS A 7 -7.244 4.964 -5.073 1.00 22.13 C ATOM 119 ND1 HIS A 7 -7.395 3.794 -5.787 1.00 25.13 N ATOM 120 CD2 HIS A 7 -8.303 5.741 -5.399 1.00 44.33 C ATOM 121 CE1 HIS A 7 -8.495 3.863 -6.514 1.00 13.12 C ATOM 122 NE2 HIS A 7 -9.065 5.035 -6.296 1.00 72.34 N ATOM 0 H HIS A 7 -3.641 5.631 -4.055 1.00 34.41 H new ATOM 0 HA HIS A 7 -5.850 7.062 -5.212 1.00 14.03 H new ATOM 0 HB2 HIS A 7 -5.322 4.465 -4.329 1.00 12.43 H new ATOM 0 HB3 HIS A 7 -6.431 5.079 -3.118 1.00 12.43 H new ATOM 0 HD2 HIS A 7 -8.510 6.732 -5.023 1.00 44.33 H new ATOM 0 HE1 HIS A 7 -8.866 3.093 -7.174 1.00 13.12 H new ATOM 0 HE2 HIS A 7 -9.931 5.362 -6.725 1.00 72.34 H new ATOM 130 N ALA A 8 -4.983 7.680 -2.174 1.00 34.32 N ATOM 131 CA ALA A 8 -5.257 8.499 -1.000 1.00 4.22 C ATOM 132 C ALA A 8 -5.231 9.984 -1.348 1.00 72.54 C ATOM 133 O ALA A 8 -5.826 10.805 -0.651 1.00 54.53 O ATOM 134 CB ALA A 8 -4.251 8.196 0.101 1.00 42.31 C ATOM 0 H ALA A 8 -4.044 7.282 -2.201 1.00 34.32 H new ATOM 0 HA ALA A 8 -6.257 8.254 -0.642 1.00 4.22 H new ATOM 0 HB1 ALA A 8 -4.467 8.815 0.972 1.00 42.31 H new ATOM 0 HB2 ALA A 8 -4.320 7.144 0.377 1.00 42.31 H new ATOM 0 HB3 ALA A 8 -3.244 8.412 -0.256 1.00 42.31 H new ATOM 140 N PHE A 9 -4.538 10.321 -2.431 1.00 22.42 N ATOM 141 CA PHE A 9 -4.433 11.707 -2.871 1.00 34.12 C ATOM 142 C PHE A 9 -5.806 12.268 -3.231 1.00 0.14 C ATOM 143 O PHE A 9 -6.036 13.475 -3.149 1.00 62.10 O ATOM 144 CB PHE A 9 -3.495 11.813 -4.075 1.00 31.22 C ATOM 145 CG PHE A 9 -2.048 11.950 -3.697 1.00 10.52 C ATOM 146 CD1 PHE A 9 -1.295 10.835 -3.366 1.00 54.14 C ATOM 147 CD2 PHE A 9 -1.440 13.196 -3.671 1.00 75.52 C ATOM 148 CE1 PHE A 9 0.037 10.958 -3.018 1.00 54.24 C ATOM 149 CE2 PHE A 9 -0.109 13.325 -3.324 1.00 61.25 C ATOM 150 CZ PHE A 9 0.630 12.205 -2.996 1.00 62.05 C ATOM 0 H PHE A 9 -4.041 9.653 -3.020 1.00 22.42 H new ATOM 0 HA PHE A 9 -4.024 12.293 -2.048 1.00 34.12 H new ATOM 0 HB2 PHE A 9 -3.617 10.928 -4.700 1.00 31.22 H new ATOM 0 HB3 PHE A 9 -3.787 12.672 -4.679 1.00 31.22 H new ATOM 0 HD1 PHE A 9 -1.755 9.858 -3.380 1.00 54.14 H new ATOM 0 HD2 PHE A 9 -2.013 14.075 -3.925 1.00 75.52 H new ATOM 0 HE1 PHE A 9 0.613 10.080 -2.764 1.00 54.24 H new ATOM 0 HE2 PHE A 9 0.353 14.301 -3.309 1.00 61.25 H new ATOM 0 HZ PHE A 9 1.670 12.304 -2.723 1.00 62.05 H new ATOM 160 N ARG A 10 -6.714 11.384 -3.629 1.00 73.33 N ATOM 161 CA ARG A 10 -8.064 11.790 -4.003 1.00 65.14 C ATOM 162 C ARG A 10 -8.879 12.167 -2.770 1.00 54.14 C ATOM 163 O ARG A 10 -9.807 12.967 -2.884 1.00 32.43 O ATOM 164 CB ARG A 10 -8.764 10.665 -4.767 1.00 74.04 C ATOM 165 CG ARG A 10 -8.687 10.814 -6.278 1.00 10.40 C ATOM 166 CD ARG A 10 -10.045 11.148 -6.875 1.00 72.21 C ATOM 167 NE ARG A 10 -10.233 10.533 -8.186 1.00 64.43 N ATOM 168 CZ ARG A 10 -9.565 10.902 -9.274 1.00 11.24 C ATOM 169 NH1 ARG A 10 -8.671 11.879 -9.207 1.00 22.34 N ATOM 170 NH2 ARG A 10 -9.791 10.294 -10.431 1.00 52.11 N ATOM 0 H ARG A 10 -6.540 10.382 -3.701 1.00 73.33 H new ATOM 0 HA ARG A 10 -7.988 12.665 -4.648 1.00 65.14 H new ATOM 0 HB2 ARG A 10 -8.319 9.712 -4.481 1.00 74.04 H new ATOM 0 HB3 ARG A 10 -9.811 10.630 -4.467 1.00 74.04 H new ATOM 0 HG2 ARG A 10 -7.974 11.599 -6.531 1.00 10.40 H new ATOM 0 HG3 ARG A 10 -8.313 9.889 -6.717 1.00 10.40 H new ATOM 0 HD2 ARG A 10 -10.831 10.809 -6.200 1.00 72.21 H new ATOM 0 HD3 ARG A 10 -10.146 12.230 -6.964 1.00 72.21 H new ATOM 0 HE ARG A 10 -10.914 9.779 -8.271 1.00 64.43 H new ATOM 0 HH11 ARG A 10 -8.495 12.349 -8.319 1.00 22.34 H new ATOM 0 HH12 ARG A 10 -8.159 12.160 -10.043 1.00 22.34 H new ATOM 0 HH21 ARG A 10 -10.478 9.542 -10.486 1.00 52.11 H new ATOM 0 HH22 ARG A 10 -9.278 10.578 -11.265 1.00 52.11 H new ATOM 198 N MET A 12 -7.793 13.770 -0.216 1.00 61.12 N ATOM 199 CA MET A 12 -7.405 15.139 0.102 1.00 53.33 C ATOM 200 C MET A 12 -8.129 16.133 -0.802 1.00 20.23 C ATOM 201 O MET A 12 -8.331 17.290 -0.432 1.00 70.22 O ATOM 202 CB MET A 12 -5.892 15.310 -0.042 1.00 42.11 C ATOM 203 CG MET A 12 -5.379 16.643 0.477 1.00 5.24 C ATOM 204 SD MET A 12 -3.925 17.224 -0.418 1.00 12.44 S ATOM 205 CE MET A 12 -4.614 18.611 -1.319 1.00 33.44 C ATOM 0 HA MET A 12 -7.689 15.340 1.135 1.00 53.33 H new ATOM 0 HB2 MET A 12 -5.391 14.504 0.494 1.00 42.11 H new ATOM 0 HB3 MET A 12 -5.622 15.210 -1.093 1.00 42.11 H new ATOM 0 HG2 MET A 12 -6.171 17.388 0.399 1.00 5.24 H new ATOM 0 HG3 MET A 12 -5.135 16.547 1.535 1.00 5.24 H new ATOM 0 HE1 MET A 12 -3.834 19.077 -1.922 1.00 33.44 H new ATOM 0 HE2 MET A 12 -5.415 18.260 -1.970 1.00 33.44 H new ATOM 0 HE3 MET A 12 -5.012 19.341 -0.614 1.00 33.44 H new ATOM 215 N PHE A 13 -8.517 15.674 -1.987 1.00 43.11 N ATOM 216 CA PHE A 13 -9.217 16.523 -2.944 1.00 1.43 C ATOM 217 C PHE A 13 -10.628 16.840 -2.459 1.00 15.05 C ATOM 218 O PHE A 13 -11.173 16.175 -1.578 1.00 33.54 O ATOM 219 CB PHE A 13 -9.277 15.844 -4.313 1.00 64.42 C ATOM 220 CG PHE A 13 -8.201 16.300 -5.257 1.00 3.25 C ATOM 221 CD1 PHE A 13 -6.867 16.037 -4.987 1.00 73.32 C ATOM 222 CD2 PHE A 13 -8.523 16.992 -6.413 1.00 3.43 C ATOM 223 CE1 PHE A 13 -5.875 16.457 -5.853 1.00 74.53 C ATOM 224 CE2 PHE A 13 -7.535 17.414 -7.283 1.00 10.42 C ATOM 225 CZ PHE A 13 -6.210 17.145 -7.003 1.00 43.11 C ATOM 0 H PHE A 13 -8.359 14.719 -2.308 1.00 43.11 H new ATOM 0 HA PHE A 13 -8.664 17.458 -3.034 1.00 1.43 H new ATOM 0 HB2 PHE A 13 -9.198 14.765 -4.178 1.00 64.42 H new ATOM 0 HB3 PHE A 13 -10.250 16.038 -4.763 1.00 64.42 H new ATOM 0 HD1 PHE A 13 -6.600 15.498 -4.090 1.00 73.32 H new ATOM 0 HD2 PHE A 13 -9.558 17.204 -6.637 1.00 3.43 H new ATOM 0 HE1 PHE A 13 -4.839 16.247 -5.631 1.00 74.53 H new ATOM 0 HE2 PHE A 13 -7.799 17.953 -8.181 1.00 10.42 H new ATOM 0 HZ PHE A 13 -5.437 17.472 -7.682 1.00 43.11 H new ATOM 235 N PRO A 14 -11.236 17.882 -3.046 1.00 62.42 N ATOM 236 CA PRO A 14 -12.591 18.311 -2.691 1.00 15.25 C ATOM 237 C PRO A 14 -13.659 17.365 -3.228 1.00 73.32 C ATOM 238 O PRO A 14 -14.807 17.393 -2.785 1.00 55.24 O ATOM 239 CB PRO A 14 -12.713 19.686 -3.353 1.00 31.05 C ATOM 240 CG PRO A 14 -11.761 19.641 -4.497 1.00 61.34 C ATOM 241 CD PRO A 14 -10.646 18.720 -4.103 1.00 70.25 C ATOM 0 HA PRO A 14 -12.743 18.327 -1.612 1.00 15.25 H new ATOM 0 HB2 PRO A 14 -13.732 19.873 -3.693 1.00 31.05 H new ATOM 0 HB3 PRO A 14 -12.458 20.485 -2.657 1.00 31.05 H new ATOM 0 HG2 PRO A 14 -12.258 19.282 -5.398 1.00 61.34 H new ATOM 0 HG3 PRO A 14 -11.378 20.637 -4.720 1.00 61.34 H new ATOM 0 HD2 PRO A 14 -10.307 18.119 -4.947 1.00 70.25 H new ATOM 0 HD3 PRO A 14 -9.781 19.273 -3.738 1.00 70.25 H new ATOM 249 N SER A 15 -13.273 16.527 -4.185 1.00 73.30 N ATOM 250 CA SER A 15 -14.199 15.573 -4.786 1.00 10.45 C ATOM 251 C SER A 15 -14.569 14.476 -3.792 1.00 50.12 C ATOM 252 O SER A 15 -15.641 13.878 -3.882 1.00 60.32 O ATOM 253 CB SER A 15 -13.583 14.954 -6.041 1.00 61.33 C ATOM 254 OG SER A 15 -13.009 15.948 -6.872 1.00 1.23 O ATOM 0 H SER A 15 -12.326 16.489 -4.561 1.00 73.30 H new ATOM 0 HA SER A 15 -15.107 16.109 -5.063 1.00 10.45 H new ATOM 0 HB2 SER A 15 -12.820 14.229 -5.756 1.00 61.33 H new ATOM 0 HB3 SER A 15 -14.348 14.410 -6.595 1.00 61.33 H new ATOM 0 HG SER A 15 -12.621 15.526 -7.667 1.00 1.23 H new ATOM 260 N SER A 16 -13.673 14.218 -2.845 1.00 32.51 N ATOM 261 CA SER A 16 -13.902 13.190 -1.836 1.00 75.21 C ATOM 262 C SER A 16 -14.999 13.617 -0.865 1.00 74.53 C ATOM 263 O SER A 16 -15.684 12.779 -0.280 1.00 34.31 O ATOM 264 CB SER A 16 -12.611 12.901 -1.069 1.00 3.32 C ATOM 265 OG SER A 16 -12.630 13.512 0.210 1.00 44.13 O ATOM 0 H SER A 16 -12.782 14.706 -2.755 1.00 32.51 H new ATOM 0 HA SER A 16 -14.224 12.282 -2.345 1.00 75.21 H new ATOM 0 HB2 SER A 16 -12.483 11.824 -0.959 1.00 3.32 H new ATOM 0 HB3 SER A 16 -11.756 13.267 -1.638 1.00 3.32 H new ATOM 0 HG SER A 16 -11.794 13.311 0.681 1.00 44.13 H new