USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.930 4.421 1.821 1.00 0.00 N ATOM 78 CA SER A 5 -2.899 4.516 2.840 1.00 0.00 C ATOM 79 C SER A 5 -2.781 3.187 3.591 1.00 0.00 C ATOM 80 O SER A 5 -1.696 2.614 3.679 1.00 0.00 O ATOM 81 CB SER A 5 -3.196 5.653 3.819 1.00 0.00 C ATOM 82 OG SER A 5 -2.743 5.356 5.137 1.00 0.00 O ATOM 0 HA SER A 5 -1.951 4.734 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.717 6.567 3.469 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.269 5.843 3.839 1.00 0.00 H new ATOM 0 HG SER A 5 -2.950 6.107 5.731 1.00 0.00 H new ATOM 88 N LYS A 6 -3.913 2.736 4.112 1.00 0.00 N ATOM 89 CA LYS A 6 -3.950 1.486 4.852 1.00 0.00 C ATOM 90 C LYS A 6 -3.708 0.322 3.889 1.00 0.00 C ATOM 91 O LYS A 6 -2.933 -0.585 4.189 1.00 0.00 O ATOM 92 CB LYS A 6 -5.255 1.370 5.642 1.00 0.00 C ATOM 93 CG LYS A 6 -5.103 0.392 6.809 1.00 0.00 C ATOM 94 CD LYS A 6 -4.602 -0.969 6.323 1.00 0.00 C ATOM 95 CE LYS A 6 -5.078 -2.091 7.248 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.970 -2.553 8.114 1.00 0.00 N ATOM 0 H LYS A 6 -4.811 3.214 4.036 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.152 1.458 5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.544 2.351 6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.055 1.034 4.983 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.406 0.800 7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.061 0.271 7.314 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.960 -1.152 5.310 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.513 -0.965 6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.905 -1.737 7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.456 -2.924 6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.310 -3.314 8.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.193 -2.910 7.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.628 -1.760 8.693 1.00 0.00 H new ATOM 110 N PHE A 7 -4.386 0.385 2.753 1.00 0.00 N ATOM 111 CA PHE A 7 -4.254 -0.653 1.744 1.00 0.00 C ATOM 112 C PHE A 7 -2.975 -0.464 0.927 1.00 0.00 C ATOM 113 O PHE A 7 -2.332 -1.439 0.540 1.00 0.00 O ATOM 114 CB PHE A 7 -5.463 -0.529 0.815 1.00 0.00 C ATOM 115 CG PHE A 7 -5.396 -1.435 -0.417 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.494 -1.177 -1.402 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.238 -2.497 -0.527 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.432 -2.017 -2.545 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.176 -3.337 -1.670 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.274 -3.080 -2.655 1.00 0.00 C ATOM 0 H PHE A 7 -5.029 1.138 2.508 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.206 -1.632 2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.366 -0.764 1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.552 0.507 0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.825 -0.333 -1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.954 -2.702 0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.716 -1.812 -3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.845 -4.180 -1.757 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.226 -3.719 -3.524 1.00 0.00 H new ATOM 130 N PHE A 8 -2.644 0.796 0.688 1.00 0.00 N ATOM 131 CA PHE A 8 -1.453 1.125 -0.077 1.00 0.00 C ATOM 132 C PHE A 8 -0.197 0.573 0.600 1.00 0.00 C ATOM 133 O PHE A 8 0.630 -0.068 -0.047 1.00 0.00 O ATOM 134 CB PHE A 8 -1.362 2.652 -0.128 1.00 0.00 C ATOM 135 CG PHE A 8 -0.322 3.180 -1.117 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.604 3.214 -2.447 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.885 3.616 -0.667 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.361 3.705 -3.366 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.851 4.107 -1.586 1.00 0.00 C ATOM 140 CZ PHE A 8 1.568 4.141 -2.916 1.00 0.00 C ATOM 0 H PHE A 8 -3.180 1.602 1.011 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.518 0.688 -1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.339 3.055 -0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.124 3.025 0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.562 2.867 -2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.109 3.589 0.389 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.136 3.732 -4.422 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.810 4.453 -1.229 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.302 4.514 -3.615 1.00 0.00 H new ATOM 150 N ARG A 9 -0.093 0.842 1.893 1.00 0.00 N ATOM 151 CA ARG A 9 1.048 0.380 2.664 1.00 0.00 C ATOM 152 C ARG A 9 0.894 -1.103 3.004 1.00 0.00 C ATOM 153 O ARG A 9 1.873 -1.777 3.319 1.00 0.00 O ATOM 154 CB ARG A 9 1.197 1.180 3.960 1.00 0.00 C ATOM 155 CG ARG A 9 2.359 2.171 3.862 1.00 0.00 C ATOM 156 CD ARG A 9 2.008 3.497 4.540 1.00 0.00 C ATOM 157 NE ARG A 9 1.144 4.306 3.652 1.00 0.00 N ATOM 158 CZ ARG A 9 1.592 5.003 2.599 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.897 4.993 2.295 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.735 5.709 1.849 1.00 0.00 N ATOM 0 H ARG A 9 -0.781 1.374 2.426 1.00 0.00 H new ATOM 0 HA ARG A 9 1.940 0.526 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.272 1.718 4.168 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.364 0.499 4.795 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.246 1.744 4.329 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.604 2.348 2.815 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.497 3.308 5.484 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.919 4.047 4.775 1.00 0.00 H new ATOM 0 HE ARG A 9 0.145 4.335 3.854 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.549 4.455 2.865 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.238 5.524 1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.259 5.716 2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.076 6.240 1.047 1.00 0.00 H new ATOM 174 N ASP A 10 -0.344 -1.569 2.928 1.00 0.00 N ATOM 175 CA ASP A 10 -0.640 -2.961 3.224 1.00 0.00 C ATOM 176 C ASP A 10 0.026 -3.853 2.174 1.00 0.00 C ATOM 177 O ASP A 10 0.161 -5.059 2.375 1.00 0.00 O ATOM 178 CB ASP A 10 -2.146 -3.225 3.182 1.00 0.00 C ATOM 179 CG ASP A 10 -2.543 -4.703 3.156 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.238 -5.354 2.134 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.142 -5.147 4.159 1.00 0.00 O ATOM 0 H ASP A 10 -1.154 -1.007 2.666 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.263 -3.181 4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.606 -2.756 4.052 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.561 -2.737 2.300 1.00 0.00 H new ATOM 186 N PHE A 11 0.424 -3.226 1.078 1.00 0.00 N ATOM 187 CA PHE A 11 1.073 -3.948 -0.004 1.00 0.00 C ATOM 188 C PHE A 11 2.399 -3.287 -0.387 1.00 0.00 C ATOM 189 O PHE A 11 3.401 -3.971 -0.590 1.00 0.00 O ATOM 190 CB PHE A 11 0.127 -3.899 -1.205 1.00 0.00 C ATOM 191 CG PHE A 11 0.813 -4.152 -2.549 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.127 -5.422 -2.923 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.109 -3.109 -3.369 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.764 -5.657 -4.170 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.746 -3.344 -4.616 1.00 0.00 C ATOM 196 CZ PHE A 11 2.060 -4.613 -4.990 1.00 0.00 C ATOM 0 H PHE A 11 0.310 -2.226 0.915 1.00 0.00 H new ATOM 0 HA PHE A 11 1.284 -4.971 0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.660 -4.640 -1.065 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.357 -2.923 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.892 -6.251 -2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.860 -2.101 -3.072 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.014 -6.665 -4.467 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.981 -2.515 -5.267 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.545 -4.792 -5.938 1.00 0.00 H new ATOM 206 N ILE A 12 2.361 -1.966 -0.473 1.00 0.00 N ATOM 207 CA ILE A 12 3.548 -1.205 -0.828 1.00 0.00 C ATOM 208 C ILE A 12 4.723 -1.670 0.035 1.00 0.00 C ATOM 209 O ILE A 12 5.846 -1.790 -0.453 1.00 0.00 O ATOM 210 CB ILE A 12 3.270 0.296 -0.732 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.356 0.759 -1.869 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.575 1.094 -0.684 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.150 0.964 -3.161 1.00 0.00 C ATOM 0 H ILE A 12 1.528 -1.403 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 12 3.823 -1.389 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 12 2.742 0.486 0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.571 0.021 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.864 1.690 -1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.349 2.158 -0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.155 0.790 0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.152 0.903 -1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.477 1.293 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.918 1.720 -3.000 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.621 0.025 -3.452 1.00 0.00 H new ATOM 225 N LEU A 13 4.424 -1.917 1.302 1.00 0.00 N ATOM 226 CA LEU A 13 5.442 -2.366 2.237 1.00 0.00 C ATOM 227 C LEU A 13 6.223 -3.526 1.616 1.00 0.00 C ATOM 228 O LEU A 13 7.394 -3.730 1.931 1.00 0.00 O ATOM 229 CB LEU A 13 4.815 -2.701 3.591 1.00 0.00 C ATOM 230 CG LEU A 13 4.253 -4.117 3.738 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.897 -4.417 5.195 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.063 -4.334 2.800 1.00 0.00 C ATOM 0 H LEU A 13 3.492 -1.815 1.703 1.00 0.00 H new ATOM 0 HA LEU A 13 6.158 -1.568 2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.567 -2.548 4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.011 -1.991 3.782 1.00 0.00 H new ATOM 0 HG LEU A 13 5.028 -4.825 3.444 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.500 -5.429 5.272 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.791 -4.330 5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.146 -3.706 5.540 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.682 -5.348 2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.276 -3.619 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.382 -4.190 1.768 1.00 0.00 H new