USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 112 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 : H 1 LEU N :NH3+ 143:sc= -0.326 (180deg=-1.58!) USER MOD Single : H 8 LYS NZ :NH3+ -163:sc= -0.0156 (180deg=-0.264) USER MOD Single : H 9 SER OG : rot 180:sc= 0 USER MOD Single : H 10 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.104) USER MOD Single : H 12 LYS NZ :NH3+ 156:sc= -0.0805 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU H 1 10.158 10.291 3.149 1.00 0.00 N ATOM 2 CA LEU H 1 10.275 9.066 2.309 1.00 0.00 C ATOM 3 C LEU H 1 8.991 8.254 2.418 1.00 0.00 C ATOM 4 O LEU H 1 8.400 8.151 3.493 1.00 0.00 O ATOM 5 CB LEU H 1 11.468 8.231 2.789 1.00 0.00 C ATOM 6 CG LEU H 1 11.289 7.863 4.273 1.00 0.00 C ATOM 7 CD1 LEU H 1 10.772 6.426 4.396 1.00 0.00 C ATOM 8 CD2 LEU H 1 12.636 7.975 4.995 1.00 0.00 C ATOM 0 H1 LEU H 1 11.077 10.499 3.590 1.00 0.00 H new ATOM 0 H2 LEU H 1 9.870 11.094 2.554 1.00 0.00 H new ATOM 0 H3 LEU H 1 9.445 10.137 3.891 1.00 0.00 H new ATOM 0 HA LEU H 1 10.433 9.347 1.268 1.00 0.00 H new ATOM 0 HB2 LEU H 1 11.554 7.325 2.189 1.00 0.00 H new ATOM 0 HB3 LEU H 1 12.393 8.792 2.654 1.00 0.00 H new ATOM 0 HG LEU H 1 10.570 8.547 4.724 1.00 0.00 H new ATOM 0 HD11 LEU H 1 10.648 6.173 5.449 1.00 0.00 H new ATOM 0 HD12 LEU H 1 9.812 6.340 3.886 1.00 0.00 H new ATOM 0 HD13 LEU H 1 11.488 5.742 3.940 1.00 0.00 H new ATOM 0 HD21 LEU H 1 12.508 7.714 6.046 1.00 0.00 H new ATOM 0 HD22 LEU H 1 13.352 7.293 4.536 1.00 0.00 H new ATOM 0 HD23 LEU H 1 13.007 8.997 4.917 1.00 0.00 H new ATOM 22 N LEU H 2 8.563 7.678 1.300 1.00 0.00 N ATOM 23 CA LEU H 2 7.346 6.875 1.285 1.00 0.00 C ATOM 24 C LEU H 2 7.322 5.970 0.055 1.00 0.00 C ATOM 25 O LEU H 2 7.363 4.746 0.172 1.00 0.00 O ATOM 26 CB LEU H 2 6.117 7.794 1.282 1.00 0.00 C ATOM 27 CG LEU H 2 4.915 7.082 1.921 1.00 0.00 C ATOM 28 CD1 LEU H 2 4.698 5.727 1.241 1.00 0.00 C ATOM 29 CD2 LEU H 2 5.161 6.872 3.424 1.00 0.00 C ATOM 0 H LEU H 2 9.036 7.751 0.399 1.00 0.00 H new ATOM 0 HA LEU H 2 7.326 6.251 2.178 1.00 0.00 H new ATOM 0 HB2 LEU H 2 6.339 8.710 1.830 1.00 0.00 H new ATOM 0 HB3 LEU H 2 5.875 8.084 0.260 1.00 0.00 H new ATOM 0 HG LEU H 2 4.027 7.701 1.791 1.00 0.00 H new ATOM 0 HD11 LEU H 2 3.845 5.224 1.696 1.00 0.00 H new ATOM 0 HD12 LEU H 2 4.505 5.880 0.179 1.00 0.00 H new ATOM 0 HD13 LEU H 2 5.589 5.112 1.363 1.00 0.00 H new ATOM 0 HD21 LEU H 2 4.302 6.367 3.866 1.00 0.00 H new ATOM 0 HD22 LEU H 2 6.053 6.262 3.565 1.00 0.00 H new ATOM 0 HD23 LEU H 2 5.302 7.838 3.908 1.00 0.00 H new ATOM 41 N GLY H 3 7.255 6.580 -1.122 1.00 0.00 N ATOM 42 CA GLY H 3 7.226 5.816 -2.364 1.00 0.00 C ATOM 43 C GLY H 3 8.262 4.697 -2.336 1.00 0.00 C ATOM 44 O GLY H 3 8.178 3.741 -3.107 1.00 0.00 O ATOM 0 H GLY H 3 7.220 7.592 -1.243 1.00 0.00 H new ATOM 0 HA2 GLY H 3 6.232 5.394 -2.513 1.00 0.00 H new ATOM 0 HA3 GLY H 3 7.421 6.478 -3.208 1.00 0.00 H new ATOM 48 N ASP H 4 9.234 4.820 -1.438 1.00 0.00 N ATOM 49 CA ASP H 4 10.279 3.810 -1.311 1.00 0.00 C ATOM 50 C ASP H 4 9.819 2.686 -0.389 1.00 0.00 C ATOM 51 O ASP H 4 10.107 1.513 -0.629 1.00 0.00 O ATOM 52 CB ASP H 4 11.554 4.444 -0.750 1.00 0.00 C ATOM 53 CG ASP H 4 12.674 3.410 -0.706 1.00 0.00 C ATOM 54 OD1 ASP H 4 13.096 2.977 -1.766 1.00 0.00 O ATOM 55 OD2 ASP H 4 13.094 3.067 0.387 1.00 0.00 O ATOM 0 H ASP H 4 9.320 5.604 -0.791 1.00 0.00 H new ATOM 0 HA ASP H 4 10.486 3.397 -2.299 1.00 0.00 H new ATOM 0 HB2 ASP H 4 11.853 5.290 -1.370 1.00 0.00 H new ATOM 0 HB3 ASP H 4 11.367 4.833 0.251 1.00 0.00 H new ATOM 60 N PHE H 5 9.098 3.054 0.665 1.00 0.00 N ATOM 61 CA PHE H 5 8.594 2.073 1.618 1.00 0.00 C ATOM 62 C PHE H 5 7.806 0.989 0.890 1.00 0.00 C ATOM 63 O PHE H 5 8.121 -0.197 0.990 1.00 0.00 O ATOM 64 CB PHE H 5 7.702 2.775 2.651 1.00 0.00 C ATOM 65 CG PHE H 5 6.644 1.825 3.165 1.00 0.00 C ATOM 66 CD1 PHE H 5 6.959 0.901 4.168 1.00 0.00 C ATOM 67 CD2 PHE H 5 5.349 1.873 2.638 1.00 0.00 C ATOM 68 CE1 PHE H 5 5.977 0.025 4.644 1.00 0.00 C ATOM 69 CE2 PHE H 5 4.367 0.997 3.113 1.00 0.00 C ATOM 70 CZ PHE H 5 4.680 0.072 4.117 1.00 0.00 C ATOM 0 H PHE H 5 8.851 4.020 0.880 1.00 0.00 H new ATOM 0 HA PHE H 5 9.434 1.604 2.130 1.00 0.00 H new ATOM 0 HB2 PHE H 5 8.310 3.136 3.481 1.00 0.00 H new ATOM 0 HB3 PHE H 5 7.229 3.647 2.200 1.00 0.00 H new ATOM 0 HD1 PHE H 5 7.959 0.864 4.574 1.00 0.00 H new ATOM 0 HD2 PHE H 5 5.107 2.587 1.864 1.00 0.00 H new ATOM 0 HE1 PHE H 5 6.219 -0.688 5.418 1.00 0.00 H new ATOM 0 HE2 PHE H 5 3.368 1.034 2.705 1.00 0.00 H new ATOM 0 HZ PHE H 5 3.922 -0.604 4.484 1.00 0.00 H new ATOM 80 N PHE H 6 6.781 1.408 0.159 1.00 0.00 N ATOM 81 CA PHE H 6 5.951 0.467 -0.586 1.00 0.00 C ATOM 82 C PHE H 6 6.825 -0.492 -1.391 1.00 0.00 C ATOM 83 O PHE H 6 6.615 -1.704 -1.369 1.00 0.00 O ATOM 84 CB PHE H 6 5.013 1.230 -1.531 1.00 0.00 C ATOM 85 CG PHE H 6 3.730 1.579 -0.810 1.00 0.00 C ATOM 86 CD1 PHE H 6 2.845 0.563 -0.430 1.00 0.00 C ATOM 87 CD2 PHE H 6 3.424 2.916 -0.526 1.00 0.00 C ATOM 88 CE1 PHE H 6 1.655 0.883 0.235 1.00 0.00 C ATOM 89 CE2 PHE H 6 2.234 3.236 0.139 1.00 0.00 C ATOM 90 CZ PHE H 6 1.350 2.220 0.519 1.00 0.00 C ATOM 0 H PHE H 6 6.505 2.385 0.065 1.00 0.00 H new ATOM 0 HA PHE H 6 5.357 -0.109 0.123 1.00 0.00 H new ATOM 0 HB2 PHE H 6 5.500 2.138 -1.886 1.00 0.00 H new ATOM 0 HB3 PHE H 6 4.794 0.622 -2.409 1.00 0.00 H new ATOM 0 HD1 PHE H 6 3.080 -0.468 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE H 6 4.106 3.700 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE H 6 0.973 0.099 0.529 1.00 0.00 H new ATOM 0 HE2 PHE H 6 1.998 4.267 0.359 1.00 0.00 H new ATOM 0 HZ PHE H 6 0.432 2.467 1.032 1.00 0.00 H new ATOM 100 N ARG H 7 7.806 0.060 -2.099 1.00 0.00 N ATOM 101 CA ARG H 7 8.705 -0.759 -2.906 1.00 0.00 C ATOM 102 C ARG H 7 9.582 -1.630 -2.011 1.00 0.00 C ATOM 103 O ARG H 7 9.633 -2.849 -2.175 1.00 0.00 O ATOM 104 CB ARG H 7 9.589 0.137 -3.778 1.00 0.00 C ATOM 105 CG ARG H 7 8.724 0.852 -4.820 1.00 0.00 C ATOM 106 CD ARG H 7 9.618 1.441 -5.914 1.00 0.00 C ATOM 107 NE ARG H 7 10.755 2.135 -5.321 1.00 0.00 N ATOM 108 CZ ARG H 7 11.818 2.461 -6.049 1.00 0.00 C ATOM 109 NH1 ARG H 7 11.858 2.160 -7.318 1.00 0.00 N ATOM 110 NH2 ARG H 7 12.823 3.083 -5.493 1.00 0.00 N ATOM 0 H ARG H 7 7.998 1.061 -2.131 1.00 0.00 H new ATOM 0 HA ARG H 7 8.103 -1.405 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG H 7 10.108 0.868 -3.158 1.00 0.00 H new ATOM 0 HB3 ARG H 7 10.354 -0.461 -4.274 1.00 0.00 H new ATOM 0 HG2 ARG H 7 8.011 0.153 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG H 7 8.144 1.643 -4.345 1.00 0.00 H new ATOM 0 HD2 ARG H 7 9.971 0.646 -6.571 1.00 0.00 H new ATOM 0 HD3 ARG H 7 9.043 2.132 -6.530 1.00 0.00 H new ATOM 0 HE ARG H 7 10.734 2.375 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG H 7 11.073 1.674 -7.752 1.00 0.00 H new ATOM 0 HH12 ARG H 7 12.674 2.411 -7.876 1.00 0.00 H new ATOM 0 HH21 ARG H 7 12.792 3.318 -4.501 1.00 0.00 H new ATOM 0 HH22 ARG H 7 13.639 3.334 -6.051 1.00 0.00 H new ATOM 124 N LYS H 8 10.267 -0.998 -1.064 1.00 0.00 N ATOM 125 CA LYS H 8 11.136 -1.729 -0.148 1.00 0.00 C ATOM 126 C LYS H 8 11.705 -0.792 0.914 1.00 0.00 C ATOM 127 O LYS H 8 12.202 0.289 0.600 1.00 0.00 O ATOM 128 CB LYS H 8 12.282 -2.386 -0.921 1.00 0.00 C ATOM 129 CG LYS H 8 12.993 -1.338 -1.779 1.00 0.00 C ATOM 130 CD LYS H 8 14.018 -2.027 -2.682 1.00 0.00 C ATOM 131 CE LYS H 8 14.681 -0.988 -3.587 1.00 0.00 C ATOM 132 NZ LYS H 8 13.703 -0.522 -4.609 1.00 0.00 N ATOM 0 H LYS H 8 10.238 0.010 -0.911 1.00 0.00 H new ATOM 0 HA LYS H 8 10.544 -2.501 0.344 1.00 0.00 H new ATOM 0 HB2 LYS H 8 12.988 -2.841 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS H 8 11.896 -3.186 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS H 8 12.267 -0.795 -2.384 1.00 0.00 H new ATOM 0 HG3 LYS H 8 13.488 -0.606 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS H 8 14.771 -2.531 -2.076 1.00 0.00 H new ATOM 0 HD3 LYS H 8 13.530 -2.792 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS H 8 15.032 -0.144 -2.993 1.00 0.00 H new ATOM 0 HE3 LYS H 8 15.555 -1.420 -4.075 1.00 0.00 H new ATOM 0 HZ1 LYS H 8 14.210 -0.050 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS H 8 13.178 -1.337 -4.984 1.00 0.00 H new ATOM 0 HZ3 LYS H 8 13.037 0.148 -4.173 1.00 0.00 H new ATOM 146 N SER H 9 11.628 -1.216 2.172 1.00 0.00 N ATOM 147 CA SER H 9 12.138 -0.407 3.273 1.00 0.00 C ATOM 148 C SER H 9 13.655 -0.531 3.370 1.00 0.00 C ATOM 149 O SER H 9 14.333 0.378 3.849 1.00 0.00 O ATOM 150 CB SER H 9 11.505 -0.857 4.590 1.00 0.00 C ATOM 151 OG SER H 9 11.819 0.084 5.608 1.00 0.00 O ATOM 0 H SER H 9 11.221 -2.108 2.453 1.00 0.00 H new ATOM 0 HA SER H 9 11.879 0.635 3.083 1.00 0.00 H new ATOM 0 HB2 SER H 9 10.424 -0.941 4.477 1.00 0.00 H new ATOM 0 HB3 SER H 9 11.874 -1.845 4.865 1.00 0.00 H new ATOM 0 HG SER H 9 11.413 -0.201 6.453 1.00 0.00 H new ATOM 157 N LYS H 10 14.179 -1.661 2.910 1.00 0.00 N ATOM 158 CA LYS H 10 15.617 -1.897 2.948 1.00 0.00 C ATOM 159 C LYS H 10 15.973 -3.141 2.140 1.00 0.00 C ATOM 160 O LYS H 10 16.629 -3.052 1.102 1.00 0.00 O ATOM 161 CB LYS H 10 16.079 -2.074 4.399 1.00 0.00 C ATOM 162 CG LYS H 10 17.598 -1.874 4.491 1.00 0.00 C ATOM 163 CD LYS H 10 17.913 -0.391 4.714 1.00 0.00 C ATOM 164 CE LYS H 10 19.428 -0.192 4.767 1.00 0.00 C ATOM 165 NZ LYS H 10 19.989 -0.287 3.389 1.00 0.00 N ATOM 0 H LYS H 10 13.634 -2.424 2.509 1.00 0.00 H new ATOM 0 HA LYS H 10 16.123 -1.036 2.511 1.00 0.00 H new ATOM 0 HB2 LYS H 10 15.569 -1.357 5.042 1.00 0.00 H new ATOM 0 HB3 LYS H 10 15.812 -3.069 4.756 1.00 0.00 H new ATOM 0 HG2 LYS H 10 18.004 -2.469 5.310 1.00 0.00 H new ATOM 0 HG3 LYS H 10 18.076 -2.223 3.576 1.00 0.00 H new ATOM 0 HD2 LYS H 10 17.485 0.207 3.909 1.00 0.00 H new ATOM 0 HD3 LYS H 10 17.458 -0.048 5.643 1.00 0.00 H new ATOM 0 HE2 LYS H 10 19.663 0.780 5.201 1.00 0.00 H new ATOM 0 HE3 LYS H 10 19.883 -0.946 5.409 1.00 0.00 H new ATOM 0 HZ1 LYS H 10 20.974 0.046 3.392 1.00 0.00 H new ATOM 0 HZ2 LYS H 10 19.958 -1.276 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS H 10 19.426 0.303 2.744 1.00 0.00 H new ATOM 179 N GLU H 11 15.534 -4.299 2.623 1.00 0.00 N ATOM 180 CA GLU H 11 15.808 -5.554 1.940 1.00 0.00 C ATOM 181 C GLU H 11 14.900 -5.711 0.722 1.00 0.00 C ATOM 182 O GLU H 11 14.949 -4.904 -0.207 1.00 0.00 O ATOM 183 CB GLU H 11 15.587 -6.720 2.903 1.00 0.00 C ATOM 184 CG GLU H 11 16.694 -6.728 3.959 1.00 0.00 C ATOM 185 CD GLU H 11 18.014 -7.156 3.327 1.00 0.00 C ATOM 186 OE1 GLU H 11 18.262 -8.349 3.273 1.00 0.00 O ATOM 187 OE2 GLU H 11 18.757 -6.285 2.906 1.00 0.00 O ATOM 0 H GLU H 11 14.990 -4.392 3.481 1.00 0.00 H new ATOM 0 HA GLU H 11 16.844 -5.551 1.602 1.00 0.00 H new ATOM 0 HB2 GLU H 11 14.613 -6.629 3.383 1.00 0.00 H new ATOM 0 HB3 GLU H 11 15.586 -7.662 2.355 1.00 0.00 H new ATOM 0 HG2 GLU H 11 16.796 -5.736 4.398 1.00 0.00 H new ATOM 0 HG3 GLU H 11 16.431 -7.409 4.768 1.00 0.00 H new ATOM 194 N LYS H 12 14.073 -6.752 0.732 1.00 0.00 N ATOM 195 CA LYS H 12 13.159 -7.002 -0.379 1.00 0.00 C ATOM 196 C LYS H 12 11.863 -6.217 -0.187 1.00 0.00 C ATOM 197 O LYS H 12 11.252 -5.867 -1.184 1.00 0.00 O ATOM 198 CB LYS H 12 12.849 -8.504 -0.471 1.00 0.00 C ATOM 199 CG LYS H 12 13.795 -9.170 -1.477 1.00 0.00 C ATOM 200 CD LYS H 12 13.493 -10.673 -1.550 1.00 0.00 C ATOM 201 CE LYS H 12 13.910 -11.217 -2.919 1.00 0.00 C ATOM 202 NZ LYS H 12 15.168 -10.551 -3.358 1.00 0.00 N ATOM 203 OXT LYS H 12 11.501 -5.979 0.953 1.00 0.00 O ATOM 0 H LYS H 12 14.016 -7.432 1.490 1.00 0.00 H new ATOM 0 HA LYS H 12 13.634 -6.675 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS H 12 12.960 -8.968 0.509 1.00 0.00 H new ATOM 0 HB3 LYS H 12 11.814 -8.653 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS H 12 13.674 -8.716 -2.461 1.00 0.00 H new ATOM 0 HG3 LYS H 12 14.831 -9.011 -1.178 1.00 0.00 H new ATOM 0 HD2 LYS H 12 14.028 -11.200 -0.760 1.00 0.00 H new ATOM 0 HD3 LYS H 12 12.430 -10.848 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS H 12 14.058 -12.296 -2.864 1.00 0.00 H new ATOM 0 HE3 LYS H 12 13.119 -11.040 -3.648 1.00 0.00 H new ATOM 0 HZ1 LYS H 12 15.665 -11.161 -4.038 1.00 0.00 H new ATOM 0 HZ2 LYS H 12 14.940 -9.643 -3.810 1.00 0.00 H new ATOM 0 HZ3 LYS H 12 15.778 -10.384 -2.533 1.00 0.00 H new TER 217 LYS H 12