USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.02 (180deg=1.02) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.214 -0.048 -4.184 1.00 0.00 N ATOM 55 CA ILE A 4 -4.610 0.247 -3.942 1.00 0.00 C ATOM 56 C ILE A 4 -4.917 1.453 -3.080 1.00 0.00 C ATOM 57 O ILE A 4 -5.973 2.048 -3.220 1.00 0.00 O ATOM 58 CB ILE A 4 -5.394 -0.970 -3.448 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.880 -1.513 -2.090 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.361 -2.043 -4.560 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.760 -2.631 -1.516 1.00 0.00 C ATOM 0 HA ILE A 4 -4.953 0.526 -4.939 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.424 -0.674 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.864 -1.887 -2.216 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.831 -0.693 -1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.914 -2.923 -4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.818 -1.643 -5.465 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.327 -2.320 -4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.346 -2.968 -0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.771 -2.254 -1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.789 -3.467 -2.215 1.00 0.00 H new ATOM 73 N LEU A 5 -4.036 1.841 -2.142 1.00 0.00 N ATOM 74 CA LEU A 5 -4.248 2.942 -1.217 1.00 0.00 C ATOM 75 C LEU A 5 -4.556 4.284 -1.874 1.00 0.00 C ATOM 76 O LEU A 5 -5.452 5.010 -1.446 1.00 0.00 O ATOM 77 CB LEU A 5 -3.025 3.062 -0.276 1.00 0.00 C ATOM 78 CG LEU A 5 -2.635 1.747 0.439 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.383 1.962 1.300 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.771 1.184 1.307 1.00 0.00 C ATOM 0 H LEU A 5 -3.136 1.378 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.149 2.697 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.171 3.414 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.235 3.822 0.477 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.429 1.014 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.119 1.029 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.556 2.282 0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.583 2.728 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.441 0.261 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.040 1.912 2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.639 0.978 0.681 1.00 0.00 H new ATOM 92 N ALA A 6 -3.871 4.615 -2.988 1.00 0.00 N ATOM 93 CA ALA A 6 -4.188 5.775 -3.799 1.00 0.00 C ATOM 94 C ALA A 6 -5.581 5.680 -4.435 1.00 0.00 C ATOM 95 O ALA A 6 -6.371 6.622 -4.439 1.00 0.00 O ATOM 96 CB ALA A 6 -3.116 5.901 -4.902 1.00 0.00 C ATOM 0 H ALA A 6 -3.081 4.073 -3.339 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.194 6.655 -3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.335 6.768 -5.525 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.135 6.022 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.120 5.002 -5.518 1.00 0.00 H new ATOM 102 N SER A 7 -5.933 4.494 -4.960 1.00 0.00 N ATOM 103 CA SER A 7 -7.243 4.170 -5.496 1.00 0.00 C ATOM 104 C SER A 7 -8.367 4.148 -4.474 1.00 0.00 C ATOM 105 O SER A 7 -9.505 4.502 -4.760 1.00 0.00 O ATOM 106 CB SER A 7 -7.269 2.774 -6.172 1.00 0.00 C ATOM 107 OG SER A 7 -6.162 2.606 -7.055 1.00 0.00 O ATOM 0 H SER A 7 -5.280 3.713 -5.020 1.00 0.00 H new ATOM 0 HA SER A 7 -7.414 4.980 -6.206 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.249 1.997 -5.408 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.200 2.653 -6.725 1.00 0.00 H new ATOM 0 HG SER A 7 -6.203 1.717 -7.466 1.00 0.00 H new ATOM 113 N LEU A 8 -8.103 3.695 -3.239 1.00 0.00 N ATOM 114 CA LEU A 8 -9.036 3.755 -2.134 1.00 0.00 C ATOM 115 C LEU A 8 -9.355 5.166 -1.716 1.00 0.00 C ATOM 116 O LEU A 8 -10.521 5.503 -1.515 1.00 0.00 O ATOM 117 CB LEU A 8 -8.548 2.938 -0.912 1.00 0.00 C ATOM 118 CG LEU A 8 -8.548 1.407 -1.120 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.863 0.709 0.064 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.964 0.835 -1.301 1.00 0.00 C ATOM 0 H LEU A 8 -7.211 3.269 -2.988 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.955 3.303 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.537 3.257 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.181 3.175 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.994 1.215 -2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.870 -0.369 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.833 1.057 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.399 0.943 0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.905 -0.244 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.560 1.052 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.432 1.291 -2.174 1.00 0.00 H new ATOM 132 N ALA A 9 -8.330 6.041 -1.660 1.00 0.00 N ATOM 133 CA ALA A 9 -8.510 7.467 -1.484 1.00 0.00 C ATOM 134 C ALA A 9 -9.351 8.061 -2.603 1.00 0.00 C ATOM 135 O ALA A 9 -10.271 8.833 -2.363 1.00 0.00 O ATOM 136 CB ALA A 9 -7.134 8.158 -1.403 1.00 0.00 C ATOM 0 H ALA A 9 -7.353 5.759 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.047 7.636 -0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.273 9.231 -1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.575 7.757 -0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.580 7.975 -2.324 1.00 0.00 H new ATOM 142 N ALA A 10 -9.099 7.643 -3.852 1.00 0.00 N ATOM 143 CA ALA A 10 -9.892 8.022 -4.992 1.00 0.00 C ATOM 144 C ALA A 10 -11.360 7.594 -4.989 1.00 0.00 C ATOM 145 O ALA A 10 -12.268 8.366 -5.281 1.00 0.00 O ATOM 146 CB ALA A 10 -9.252 7.382 -6.239 1.00 0.00 C ATOM 0 H ALA A 10 -8.323 7.023 -4.084 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.899 9.112 -4.975 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.830 7.650 -7.123 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.230 7.745 -6.350 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.242 6.298 -6.127 1.00 0.00 H new ATOM 152 N LYS A 11 -11.638 6.320 -4.681 1.00 0.00 N ATOM 153 CA LYS A 11 -12.978 5.788 -4.789 1.00 0.00 C ATOM 154 C LYS A 11 -13.816 6.055 -3.560 1.00 0.00 C ATOM 155 O LYS A 11 -14.969 6.475 -3.651 1.00 0.00 O ATOM 156 CB LYS A 11 -12.889 4.251 -5.047 1.00 0.00 C ATOM 157 CG LYS A 11 -14.201 3.487 -5.362 1.00 0.00 C ATOM 158 CD LYS A 11 -15.101 3.227 -4.134 1.00 0.00 C ATOM 159 CE LYS A 11 -16.183 2.162 -4.311 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.972 2.088 -3.060 1.00 0.00 N ATOM 0 H LYS A 11 -10.943 5.648 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.471 6.293 -5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.202 4.092 -5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.438 3.791 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.769 4.054 -6.099 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.949 2.531 -5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.466 2.936 -3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.583 4.164 -3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.829 2.413 -5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.731 1.195 -4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.704 1.356 -3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.343 1.849 -2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.423 3.007 -2.879 1.00 0.00 H new ATOM 174 N PHE A 12 -13.281 5.780 -2.354 1.00 0.00 N ATOM 175 CA PHE A 12 -14.059 5.912 -1.137 1.00 0.00 C ATOM 176 C PHE A 12 -14.042 7.326 -0.635 1.00 0.00 C ATOM 177 O PHE A 12 -14.917 7.752 0.115 1.00 0.00 O ATOM 178 CB PHE A 12 -13.569 4.953 -0.022 1.00 0.00 C ATOM 179 CG PHE A 12 -14.085 3.561 -0.266 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.360 3.196 0.197 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.295 2.596 -0.909 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.832 1.886 0.042 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.767 1.287 -1.080 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.033 0.930 -0.599 1.00 0.00 C ATOM 0 H PHE A 12 -12.320 5.469 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.082 5.636 -1.391 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.479 4.944 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.911 5.310 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.984 3.934 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.315 2.864 -1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.808 1.614 0.415 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.154 0.554 -1.583 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.393 -0.081 -0.722 1.00 0.00 H new ATOM 194 N GLY A 13 -13.091 8.120 -1.140 1.00 0.00 N ATOM 195 CA GLY A 13 -13.189 9.552 -1.115 1.00 0.00 C ATOM 196 C GLY A 13 -13.561 10.091 -2.464 1.00 0.00 C ATOM 197 O GLY A 13 -12.664 10.540 -3.167 1.00 0.00 O ATOM 0 H GLY A 13 -12.237 7.770 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.935 9.856 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.237 9.979 -0.799 1.00 0.00 H new ATOM 201 N PRO A 14 -14.819 10.185 -2.897 1.00 0.00 N ATOM 202 CA PRO A 14 -15.176 10.981 -4.067 1.00 0.00 C ATOM 203 C PRO A 14 -14.890 12.441 -3.795 1.00 0.00 C ATOM 204 O PRO A 14 -14.570 13.189 -4.711 1.00 0.00 O ATOM 205 CB PRO A 14 -16.666 10.677 -4.287 1.00 0.00 C ATOM 206 CG PRO A 14 -17.189 10.287 -2.900 1.00 0.00 C ATOM 207 CD PRO A 14 -15.992 9.575 -2.269 1.00 0.00 C ATOM 0 HA PRO A 14 -14.603 10.744 -4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.194 11.546 -4.680 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.804 9.868 -5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.490 11.161 -2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.059 9.633 -2.966 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.977 9.710 -1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.027 8.502 -2.456 1.00 0.00 H new ATOM 215 N LYS A 15 -14.959 12.855 -2.512 1.00 0.00 N ATOM 216 CA LYS A 15 -14.395 14.106 -2.059 1.00 0.00 C ATOM 217 C LYS A 15 -12.876 14.147 -2.225 1.00 0.00 C ATOM 218 O LYS A 15 -12.327 15.122 -2.720 1.00 0.00 O ATOM 219 CB LYS A 15 -14.696 14.393 -0.558 1.00 0.00 C ATOM 220 CG LYS A 15 -16.118 14.889 -0.221 1.00 0.00 C ATOM 221 CD LYS A 15 -17.210 13.802 -0.201 1.00 0.00 C ATOM 222 CE LYS A 15 -18.579 14.300 0.298 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.519 14.671 1.733 1.00 0.00 N ATOM 0 H LYS A 15 -15.412 12.317 -1.774 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.869 14.862 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.511 13.480 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.983 15.137 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.094 15.373 0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.401 15.651 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.326 13.399 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.879 12.981 0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.893 15.161 -0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -19.329 13.522 0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.482 14.840 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.081 13.898 2.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.952 15.536 1.845 1.00 0.00 H new