USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 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 1 PHE N :NH3+ -138:sc= 0.282 (180deg=0.00385) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.132 -0.220 0.135 1.00 43.11 N ATOM 2 CA PHE A 1 1.902 -0.150 -1.102 1.00 23.35 C ATOM 3 C PHE A 1 3.354 0.223 -0.818 1.00 3.03 C ATOM 4 O PHE A 1 3.703 0.599 0.302 1.00 2.21 O ATOM 5 CB PHE A 1 1.280 0.868 -2.058 1.00 54.54 C ATOM 6 CG PHE A 1 1.352 2.283 -1.558 1.00 60.11 C ATOM 7 CD1 PHE A 1 0.272 2.858 -0.908 1.00 21.00 C ATOM 8 CD2 PHE A 1 2.500 3.038 -1.738 1.00 61.55 C ATOM 9 CE1 PHE A 1 0.336 4.159 -0.446 1.00 54.20 C ATOM 10 CE2 PHE A 1 2.569 4.339 -1.278 1.00 65.14 C ATOM 11 CZ PHE A 1 1.486 4.901 -0.632 1.00 74.25 C ATOM 0 H1 PHE A 1 0.505 -1.049 0.107 1.00 43.11 H new ATOM 0 H2 PHE A 1 1.781 -0.303 0.944 1.00 43.11 H new ATOM 0 H3 PHE A 1 0.560 0.643 0.237 1.00 43.11 H new ATOM 0 HA PHE A 1 1.883 -1.135 -1.569 1.00 23.35 H new ATOM 0 HB2 PHE A 1 1.786 0.806 -3.022 1.00 54.54 H new ATOM 0 HB3 PHE A 1 0.236 0.604 -2.228 1.00 54.54 H new ATOM 0 HD1 PHE A 1 -0.630 2.283 -0.761 1.00 21.00 H new ATOM 0 HD2 PHE A 1 3.350 2.605 -2.244 1.00 61.55 H new ATOM 0 HE1 PHE A 1 -0.513 4.595 0.060 1.00 54.20 H new ATOM 0 HE2 PHE A 1 3.470 4.916 -1.424 1.00 65.14 H new ATOM 0 HZ PHE A 1 1.538 5.918 -0.273 1.00 74.25 H new ATOM 21 N LEU A 2 4.197 0.116 -1.839 1.00 72.22 N ATOM 22 CA LEU A 2 5.612 0.441 -1.701 1.00 41.31 C ATOM 23 C LEU A 2 6.011 1.555 -2.664 1.00 1.12 C ATOM 24 O LEU A 2 5.352 1.801 -3.674 1.00 42.42 O ATOM 25 CB LEU A 2 6.468 -0.800 -1.956 1.00 65.24 C ATOM 26 CG LEU A 2 6.623 -1.763 -0.779 1.00 11.05 C ATOM 27 CD1 LEU A 2 7.300 -1.069 0.393 1.00 42.11 C ATOM 28 CD2 LEU A 2 5.268 -2.317 -0.362 1.00 24.33 C ATOM 0 H LEU A 2 3.925 -0.194 -2.772 1.00 72.22 H new ATOM 0 HA LEU A 2 5.782 0.788 -0.682 1.00 41.31 H new ATOM 0 HB2 LEU A 2 6.037 -1.348 -2.793 1.00 65.24 H new ATOM 0 HB3 LEU A 2 7.461 -0.474 -2.266 1.00 65.24 H new ATOM 0 HG LEU A 2 7.252 -2.595 -1.095 1.00 11.05 H new ATOM 0 HD11 LEU A 2 7.402 -1.770 1.221 1.00 42.11 H new ATOM 0 HD12 LEU A 2 8.287 -0.721 0.089 1.00 42.11 H new ATOM 0 HD13 LEU A 2 6.697 -0.218 0.710 1.00 42.11 H new ATOM 0 HD21 LEU A 2 5.397 -3.001 0.477 1.00 24.33 H new ATOM 0 HD22 LEU A 2 4.615 -1.496 -0.064 1.00 24.33 H new ATOM 0 HD23 LEU A 2 4.820 -2.851 -1.200 1.00 24.33 H new ATOM 40 N PRO A 3 7.117 2.244 -2.346 1.00 63.02 N ATOM 41 CA PRO A 3 7.631 3.341 -3.172 1.00 10.02 C ATOM 42 C PRO A 3 8.199 2.851 -4.499 1.00 60.22 C ATOM 43 O PRO A 3 8.087 3.527 -5.522 1.00 71.31 O ATOM 44 CB PRO A 3 8.739 3.947 -2.307 1.00 22.10 C ATOM 45 CG PRO A 3 9.179 2.834 -1.420 1.00 32.31 C ATOM 46 CD PRO A 3 7.952 2.005 -1.157 1.00 62.40 C ATOM 0 HA PRO A 3 6.847 4.049 -3.443 1.00 10.02 H new ATOM 0 HB2 PRO A 3 9.563 4.315 -2.919 1.00 22.10 H new ATOM 0 HB3 PRO A 3 8.370 4.793 -1.727 1.00 22.10 H new ATOM 0 HG2 PRO A 3 9.957 2.239 -1.897 1.00 32.31 H new ATOM 0 HG3 PRO A 3 9.597 3.218 -0.490 1.00 32.31 H new ATOM 0 HD2 PRO A 3 8.197 0.949 -1.044 1.00 62.40 H new ATOM 0 HD3 PRO A 3 7.447 2.314 -0.242 1.00 62.40 H new ATOM 54 N LYS A 4 8.809 1.671 -4.477 1.00 21.44 N ATOM 55 CA LYS A 4 9.394 1.088 -5.678 1.00 72.24 C ATOM 56 C LYS A 4 8.329 0.862 -6.747 1.00 31.11 C ATOM 57 O LYS A 4 8.517 1.222 -7.909 1.00 53.53 O ATOM 58 CB LYS A 4 10.085 -0.236 -5.344 1.00 33.11 C ATOM 59 CG LYS A 4 11.386 -0.067 -4.579 1.00 41.22 C ATOM 60 CD LYS A 4 12.519 0.365 -5.495 1.00 51.21 C ATOM 61 CE LYS A 4 13.828 0.505 -4.734 1.00 44.11 C ATOM 62 NZ LYS A 4 14.956 0.876 -5.634 1.00 13.35 N ATOM 0 H LYS A 4 8.911 1.099 -3.639 1.00 21.44 H new ATOM 0 HA LYS A 4 10.133 1.788 -6.068 1.00 72.24 H new ATOM 0 HB2 LYS A 4 9.405 -0.853 -4.756 1.00 33.11 H new ATOM 0 HB3 LYS A 4 10.285 -0.775 -6.270 1.00 33.11 H new ATOM 0 HG2 LYS A 4 11.252 0.673 -3.790 1.00 41.22 H new ATOM 0 HG3 LYS A 4 11.648 -1.007 -4.093 1.00 41.22 H new ATOM 0 HD2 LYS A 4 12.639 -0.364 -6.296 1.00 51.21 H new ATOM 0 HD3 LYS A 4 12.266 1.316 -5.965 1.00 51.21 H new ATOM 0 HE2 LYS A 4 13.718 1.263 -3.958 1.00 44.11 H new ATOM 0 HE3 LYS A 4 14.058 -0.434 -4.231 1.00 44.11 H new ATOM 0 HZ1 LYS A 4 15.830 0.962 -5.077 1.00 13.35 H new ATOM 0 HZ2 LYS A 4 15.078 0.141 -6.359 1.00 13.35 H new ATOM 0 HZ3 LYS A 4 14.748 1.785 -6.094 1.00 13.35 H new ATOM 76 N ILE A 5 7.212 0.265 -6.346 1.00 32.05 N ATOM 77 CA ILE A 5 6.117 -0.006 -7.269 1.00 12.13 C ATOM 78 C ILE A 5 5.285 1.248 -7.518 1.00 64.14 C ATOM 79 O ILE A 5 4.719 1.426 -8.597 1.00 73.35 O ATOM 80 CB ILE A 5 5.197 -1.121 -6.739 1.00 34.41 C ATOM 81 CG1 ILE A 5 4.701 -0.779 -5.332 1.00 42.34 C ATOM 82 CG2 ILE A 5 5.928 -2.456 -6.738 1.00 53.44 C ATOM 83 CD1 ILE A 5 3.538 -1.631 -4.877 1.00 74.42 C ATOM 0 H ILE A 5 7.041 -0.040 -5.388 1.00 32.05 H new ATOM 0 HA ILE A 5 6.568 -0.333 -8.206 1.00 12.13 H new ATOM 0 HB ILE A 5 4.333 -1.202 -7.399 1.00 34.41 H new ATOM 0 HG12 ILE A 5 5.524 -0.896 -4.627 1.00 42.34 H new ATOM 0 HG13 ILE A 5 4.405 0.270 -5.305 1.00 42.34 H new ATOM 0 HG21 ILE A 5 5.264 -3.234 -6.361 1.00 53.44 H new ATOM 0 HG22 ILE A 5 6.236 -2.703 -7.754 1.00 53.44 H new ATOM 0 HG23 ILE A 5 6.808 -2.388 -6.099 1.00 53.44 H new ATOM 0 HD11 ILE A 5 3.240 -1.333 -3.872 1.00 74.42 H new ATOM 0 HD12 ILE A 5 2.699 -1.496 -5.560 1.00 74.42 H new ATOM 0 HD13 ILE A 5 3.836 -2.680 -4.871 1.00 74.42 H new ATOM 95 N LEU A 6 5.218 2.116 -6.515 1.00 30.31 N ATOM 96 CA LEU A 6 4.457 3.355 -6.625 1.00 42.54 C ATOM 97 C LEU A 6 5.114 4.311 -7.617 1.00 32.22 C ATOM 98 O LEU A 6 4.465 4.807 -8.538 1.00 43.30 O ATOM 99 CB LEU A 6 4.337 4.027 -5.256 1.00 73.22 C ATOM 100 CG LEU A 6 3.960 5.509 -5.266 1.00 75.40 C ATOM 101 CD1 LEU A 6 2.635 5.717 -5.984 1.00 0.54 C ATOM 102 CD2 LEU A 6 3.890 6.051 -3.846 1.00 21.32 C ATOM 0 H LEU A 6 5.682 1.985 -5.616 1.00 30.31 H new ATOM 0 HA LEU A 6 3.460 3.109 -6.991 1.00 42.54 H new ATOM 0 HB2 LEU A 6 3.591 3.487 -4.673 1.00 73.22 H new ATOM 0 HB3 LEU A 6 5.289 3.918 -4.736 1.00 73.22 H new ATOM 0 HG LEU A 6 4.732 6.058 -5.805 1.00 75.40 H new ATOM 0 HD11 LEU A 6 2.382 6.777 -5.982 1.00 0.54 H new ATOM 0 HD12 LEU A 6 2.720 5.367 -7.013 1.00 0.54 H new ATOM 0 HD13 LEU A 6 1.852 5.156 -5.473 1.00 0.54 H new ATOM 0 HD21 LEU A 6 3.621 7.107 -3.872 1.00 21.32 H new ATOM 0 HD22 LEU A 6 3.138 5.499 -3.282 1.00 21.32 H new ATOM 0 HD23 LEU A 6 4.861 5.936 -3.365 1.00 21.32 H new ATOM 114 N ARG A 7 6.404 4.562 -7.423 1.00 23.14 N ATOM 115 CA ARG A 7 7.149 5.457 -8.300 1.00 61.32 C ATOM 116 C ARG A 7 6.944 5.078 -9.764 1.00 33.21 C ATOM 117 O ARG A 7 6.705 5.938 -10.612 1.00 32.02 O ATOM 118 CB ARG A 7 8.639 5.419 -7.957 1.00 23.33 C ATOM 119 CG ARG A 7 9.376 6.704 -8.296 1.00 55.42 C ATOM 120 CD ARG A 7 9.053 7.810 -7.303 1.00 72.11 C ATOM 121 NE ARG A 7 9.823 9.023 -7.565 1.00 22.32 N ATOM 122 CZ ARG A 7 9.558 10.197 -7.003 1.00 44.12 C ATOM 123 NH1 ARG A 7 8.548 10.316 -6.153 1.00 1.22 N ATOM 124 NH2 ARG A 7 10.305 11.255 -7.292 1.00 2.24 N ATOM 0 H ARG A 7 6.955 4.158 -6.666 1.00 23.14 H new ATOM 0 HA ARG A 7 6.774 6.469 -8.148 1.00 61.32 H new ATOM 0 HB2 ARG A 7 8.753 5.215 -6.892 1.00 23.33 H new ATOM 0 HB3 ARG A 7 9.105 4.591 -8.492 1.00 23.33 H new ATOM 0 HG2 ARG A 7 10.450 6.519 -8.299 1.00 55.42 H new ATOM 0 HG3 ARG A 7 9.105 7.026 -9.302 1.00 55.42 H new ATOM 0 HD2 ARG A 7 7.988 8.039 -7.350 1.00 72.11 H new ATOM 0 HD3 ARG A 7 9.260 7.461 -6.291 1.00 72.11 H new ATOM 0 HE ARG A 7 10.607 8.966 -8.215 1.00 22.32 H new ATOM 0 HH11 ARG A 7 7.972 9.505 -5.929 1.00 1.22 H new ATOM 0 HH12 ARG A 7 8.347 11.219 -5.723 1.00 1.22 H new ATOM 0 HH21 ARG A 7 11.083 11.167 -7.946 1.00 2.24 H new ATOM 0 HH22 ARG A 7 10.101 12.156 -6.860 1.00 2.24 H new ATOM 138 N LYS A 8 7.039 3.785 -10.054 1.00 31.41 N ATOM 139 CA LYS A 8 6.863 3.290 -11.414 1.00 41.02 C ATOM 140 C LYS A 8 5.577 3.833 -12.029 1.00 0.13 C ATOM 141 O LYS A 8 5.560 4.251 -13.187 1.00 11.12 O ATOM 142 CB LYS A 8 6.839 1.760 -11.423 1.00 72.14 C ATOM 143 CG LYS A 8 8.185 1.128 -11.115 1.00 2.32 C ATOM 144 CD LYS A 8 9.118 1.190 -12.313 1.00 11.32 C ATOM 145 CE LYS A 8 8.801 0.098 -13.323 1.00 52.41 C ATOM 146 NZ LYS A 8 9.704 0.157 -14.505 1.00 43.44 N ATOM 0 H LYS A 8 7.237 3.060 -9.364 1.00 31.41 H new ATOM 0 HA LYS A 8 7.706 3.637 -12.012 1.00 41.02 H new ATOM 0 HB2 LYS A 8 6.108 1.412 -10.693 1.00 72.14 H new ATOM 0 HB3 LYS A 8 6.501 1.416 -12.401 1.00 72.14 H new ATOM 0 HG2 LYS A 8 8.643 1.640 -10.269 1.00 2.32 H new ATOM 0 HG3 LYS A 8 8.041 0.089 -10.819 1.00 2.32 H new ATOM 0 HD2 LYS A 8 9.033 2.166 -12.792 1.00 11.32 H new ATOM 0 HD3 LYS A 8 10.150 1.088 -11.977 1.00 11.32 H new ATOM 0 HE2 LYS A 8 8.893 -0.877 -12.844 1.00 52.41 H new ATOM 0 HE3 LYS A 8 7.766 0.196 -13.651 1.00 52.41 H new ATOM 0 HZ1 LYS A 8 9.456 -0.603 -15.170 1.00 43.44 H new ATOM 0 HZ2 LYS A 8 9.598 1.078 -14.977 1.00 43.44 H new ATOM 0 HZ3 LYS A 8 10.690 0.038 -14.195 1.00 43.44 H new ATOM 160 N ILE A 9 4.503 3.825 -11.246 1.00 4.11 N ATOM 161 CA ILE A 9 3.214 4.320 -11.713 1.00 63.52 C ATOM 162 C ILE A 9 3.282 5.807 -12.040 1.00 52.42 C ATOM 163 O ILE A 9 2.736 6.258 -13.047 1.00 55.22 O ATOM 164 CB ILE A 9 2.109 4.085 -10.667 1.00 54.00 C ATOM 165 CG1 ILE A 9 2.068 2.611 -10.258 1.00 11.34 C ATOM 166 CG2 ILE A 9 0.759 4.526 -11.215 1.00 23.35 C ATOM 167 CD1 ILE A 9 1.762 1.674 -11.405 1.00 22.34 C ATOM 0 H ILE A 9 4.500 3.481 -10.286 1.00 4.11 H new ATOM 0 HA ILE A 9 2.971 3.763 -12.618 1.00 63.52 H new ATOM 0 HB ILE A 9 2.333 4.682 -9.783 1.00 54.00 H new ATOM 0 HG12 ILE A 9 3.028 2.337 -9.822 1.00 11.34 H new ATOM 0 HG13 ILE A 9 1.315 2.479 -9.481 1.00 11.34 H new ATOM 0 HG21 ILE A 9 -0.012 4.354 -10.464 1.00 23.35 H new ATOM 0 HG22 ILE A 9 0.795 5.587 -11.461 1.00 23.35 H new ATOM 0 HG23 ILE A 9 0.526 3.953 -12.113 1.00 23.35 H new ATOM 0 HD11 ILE A 9 1.749 0.646 -11.042 1.00 22.34 H new ATOM 0 HD12 ILE A 9 0.788 1.922 -11.827 1.00 22.34 H new ATOM 0 HD13 ILE A 9 2.528 1.777 -12.174 1.00 22.34 H new ATOM 179 N VAL A 10 3.958 6.566 -11.183 1.00 54.11 N ATOM 180 CA VAL A 10 4.100 8.003 -11.382 1.00 11.41 C ATOM 181 C VAL A 10 4.789 8.309 -12.707 1.00 54.41 C ATOM 182 O VAL A 10 4.291 9.100 -13.509 1.00 72.21 O ATOM 183 CB VAL A 10 4.902 8.652 -10.238 1.00 34.34 C ATOM 184 CG1 VAL A 10 4.949 10.162 -10.408 1.00 2.52 C ATOM 185 CG2 VAL A 10 4.303 8.277 -8.890 1.00 5.41 C ATOM 0 H VAL A 10 4.416 6.209 -10.344 1.00 54.11 H new ATOM 0 HA VAL A 10 3.094 8.421 -11.393 1.00 11.41 H new ATOM 0 HB VAL A 10 5.924 8.275 -10.274 1.00 34.34 H new ATOM 0 HG11 VAL A 10 5.520 10.603 -9.590 1.00 2.52 H new ATOM 0 HG12 VAL A 10 5.426 10.407 -11.357 1.00 2.52 H new ATOM 0 HG13 VAL A 10 3.935 10.561 -10.399 1.00 2.52 H new ATOM 0 HG21 VAL A 10 4.881 8.744 -8.092 1.00 5.41 H new ATOM 0 HG22 VAL A 10 3.271 8.625 -8.841 1.00 5.41 H new ATOM 0 HG23 VAL A 10 4.327 7.194 -8.770 1.00 5.41 H new ATOM 195 N ARG A 11 5.936 7.678 -12.931 1.00 23.12 N ATOM 196 CA ARG A 11 6.694 7.883 -14.159 1.00 44.01 C ATOM 197 C ARG A 11 5.818 7.645 -15.385 1.00 52.32 C ATOM 198 O ARG A 11 5.726 8.496 -16.269 1.00 51.43 O ATOM 199 CB ARG A 11 7.907 6.951 -14.197 1.00 73.32 C ATOM 200 CG ARG A 11 8.981 7.388 -15.179 1.00 51.24 C ATOM 201 CD ARG A 11 9.815 8.530 -14.620 1.00 40.24 C ATOM 202 NE ARG A 11 11.028 8.755 -15.401 1.00 45.04 N ATOM 203 CZ ARG A 11 12.023 9.541 -15.004 1.00 60.12 C ATOM 204 NH1 ARG A 11 11.949 10.173 -13.841 1.00 53.43 N ATOM 205 NH2 ARG A 11 13.095 9.695 -15.771 1.00 1.03 N ATOM 0 H ARG A 11 6.361 7.020 -12.278 1.00 23.12 H new ATOM 0 HA ARG A 11 7.038 8.917 -14.175 1.00 44.01 H new ATOM 0 HB2 ARG A 11 8.341 6.893 -13.199 1.00 73.32 H new ATOM 0 HB3 ARG A 11 7.575 5.946 -14.459 1.00 73.32 H new ATOM 0 HG2 ARG A 11 9.629 6.543 -15.411 1.00 51.24 H new ATOM 0 HG3 ARG A 11 8.516 7.700 -16.114 1.00 51.24 H new ATOM 0 HD2 ARG A 11 9.218 9.442 -14.607 1.00 40.24 H new ATOM 0 HD3 ARG A 11 10.085 8.310 -13.587 1.00 40.24 H new ATOM 0 HE ARG A 11 11.116 8.283 -16.301 1.00 45.04 H new ATOM 0 HH11 ARG A 11 11.127 10.056 -13.249 1.00 53.43 H new ATOM 0 HH12 ARG A 11 12.714 10.776 -13.539 1.00 53.43 H new ATOM 0 HH21 ARG A 11 13.156 9.210 -16.666 1.00 1.03 H new ATOM 0 HH22 ARG A 11 13.858 10.299 -15.465 1.00 1.03 H new ATOM 219 N ALA A 12 5.176 6.482 -15.431 1.00 0.41 N ATOM 220 CA ALA A 12 4.306 6.133 -16.547 1.00 50.41 C ATOM 221 C ALA A 12 3.172 7.142 -16.695 1.00 50.05 C ATOM 222 O ALA A 12 2.894 7.622 -17.795 1.00 71.24 O ATOM 223 CB ALA A 12 3.746 4.731 -16.362 1.00 24.34 C ATOM 0 H ALA A 12 5.242 5.766 -14.708 1.00 0.41 H new ATOM 0 HA ALA A 12 4.901 6.157 -17.460 1.00 50.41 H new ATOM 0 HB1 ALA A 12 3.098 4.484 -17.203 1.00 24.34 H new ATOM 0 HB2 ALA A 12 4.566 4.015 -16.314 1.00 24.34 H new ATOM 0 HB3 ALA A 12 3.172 4.688 -15.437 1.00 24.34 H new ATOM 229 N LEU A 13 2.520 7.459 -15.583 1.00 14.53 N ATOM 230 CA LEU A 13 1.414 8.411 -15.589 1.00 2.50 C ATOM 231 C LEU A 13 1.851 9.750 -16.176 1.00 63.43 C ATOM 232 O LEU A 13 1.071 10.700 -16.229 1.00 43.23 O ATOM 233 CB LEU A 13 0.882 8.614 -14.169 1.00 52.23 C ATOM 234 CG LEU A 13 -0.226 7.658 -13.725 1.00 24.01 C ATOM 235 CD1 LEU A 13 -0.410 7.719 -12.217 1.00 10.04 C ATOM 236 CD2 LEU A 13 -1.530 7.985 -14.437 1.00 71.22 C ATOM 0 H LEU A 13 2.737 7.071 -14.665 1.00 14.53 H new ATOM 0 HA LEU A 13 0.619 8.003 -16.214 1.00 2.50 H new ATOM 0 HB2 LEU A 13 1.716 8.520 -13.473 1.00 52.23 H new ATOM 0 HB3 LEU A 13 0.509 9.635 -14.084 1.00 52.23 H new ATOM 0 HG LEU A 13 0.067 6.643 -13.994 1.00 24.01 H new ATOM 0 HD11 LEU A 13 -1.202 7.032 -11.919 1.00 10.04 H new ATOM 0 HD12 LEU A 13 0.520 7.435 -11.725 1.00 10.04 H new ATOM 0 HD13 LEU A 13 -0.680 8.734 -11.924 1.00 10.04 H new ATOM 0 HD21 LEU A 13 -2.307 7.295 -14.109 1.00 71.22 H new ATOM 0 HD22 LEU A 13 -1.828 9.006 -14.200 1.00 71.22 H new ATOM 0 HD23 LEU A 13 -1.391 7.889 -15.514 1.00 71.22 H new