USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ -141:sc= -0.366 (180deg=-1.94!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= -0.0289 (180deg=-0.604) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.157 -2.424 -0.012 1.00 0.00 N ATOM 195 CA GLY A 11 -2.145 -2.083 -1.073 1.00 0.00 C ATOM 196 C GLY A 11 -3.566 -2.309 -0.556 1.00 0.00 C ATOM 197 O GLY A 11 -4.510 -1.712 -1.032 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.021 -1.044 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.969 -2.697 -1.956 1.00 0.00 H new ATOM 201 N LYS A 12 -3.729 -3.169 0.411 1.00 0.00 N ATOM 202 CA LYS A 12 -5.097 -3.429 0.948 1.00 0.00 C ATOM 203 C LYS A 12 -5.638 -2.185 1.655 1.00 0.00 C ATOM 204 O LYS A 12 -6.834 -1.968 1.725 1.00 0.00 O ATOM 205 CB LYS A 12 -4.927 -4.576 1.942 1.00 0.00 C ATOM 206 CG LYS A 12 -6.180 -5.453 1.924 1.00 0.00 C ATOM 207 CD LYS A 12 -6.317 -6.177 3.263 1.00 0.00 C ATOM 208 CE LYS A 12 -7.766 -6.628 3.453 1.00 0.00 C ATOM 209 NZ LYS A 12 -8.560 -5.367 3.490 1.00 0.00 N ATOM 0 H LYS A 12 -2.979 -3.701 0.852 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.805 -3.677 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.050 -5.170 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.760 -4.182 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.062 -4.841 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.118 -6.177 1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.650 -7.039 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.021 -5.516 4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.089 -7.274 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.885 -7.197 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.312 -5.451 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.937 -4.571 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.986 -5.198 2.557 1.00 0.00 H new ATOM 223 N PHE A 13 -4.770 -1.361 2.176 1.00 0.00 N ATOM 224 CA PHE A 13 -5.238 -0.131 2.875 1.00 0.00 C ATOM 225 C PHE A 13 -6.150 0.669 1.949 1.00 0.00 C ATOM 226 O PHE A 13 -7.111 1.277 2.375 1.00 0.00 O ATOM 227 CB PHE A 13 -3.967 0.657 3.186 1.00 0.00 C ATOM 228 CG PHE A 13 -4.024 1.160 4.608 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.262 1.412 5.212 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.840 1.375 5.324 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.317 1.877 6.530 1.00 0.00 C ATOM 232 CE2 PHE A 13 -2.896 1.841 6.643 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.134 2.092 7.246 1.00 0.00 C ATOM 0 H PHE A 13 -3.758 -1.486 2.148 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.806 -0.353 3.778 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.090 0.024 3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.867 1.495 2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.175 1.247 4.660 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.885 1.182 4.859 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.272 2.070 6.995 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.983 2.007 7.196 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.176 2.451 8.264 1.00 0.00 H new ATOM 243 N LEU A 14 -5.852 0.669 0.681 1.00 0.00 N ATOM 244 CA LEU A 14 -6.698 1.423 -0.287 1.00 0.00 C ATOM 245 C LEU A 14 -7.912 0.581 -0.691 1.00 0.00 C ATOM 246 O LEU A 14 -8.944 1.099 -1.069 1.00 0.00 O ATOM 247 CB LEU A 14 -5.795 1.665 -1.496 1.00 0.00 C ATOM 248 CG LEU A 14 -4.605 2.533 -1.084 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.345 2.043 -1.799 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.880 3.986 -1.474 1.00 0.00 C ATOM 0 H LEU A 14 -5.057 0.178 0.271 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.078 2.354 0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.443 0.714 -1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.358 2.156 -2.290 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.459 2.465 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.497 2.661 -1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.151 1.006 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.489 2.112 -2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.034 4.608 -1.182 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.024 4.052 -2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.779 4.335 -0.966 1.00 0.00 H new ATOM 262 N HIS A 15 -7.793 -0.717 -0.615 1.00 0.00 N ATOM 263 CA HIS A 15 -8.935 -1.595 -0.995 1.00 0.00 C ATOM 264 C HIS A 15 -10.183 -1.219 -0.204 1.00 0.00 C ATOM 265 O HIS A 15 -11.154 -0.722 -0.740 1.00 0.00 O ATOM 266 CB HIS A 15 -8.478 -3.006 -0.633 1.00 0.00 C ATOM 267 CG HIS A 15 -9.441 -4.008 -1.205 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.196 -4.844 -0.401 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.783 -4.320 -2.499 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.949 -5.614 -1.208 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.735 -5.336 -2.497 1.00 0.00 N ATOM 0 H HIS A 15 -6.953 -1.207 -0.306 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.193 -1.503 -2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.476 -3.186 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.424 -3.115 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.376 -3.849 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.641 -6.365 -0.857 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.175 -5.774 -3.306 1.00 0.00 H new ATOM 279 N SER A 16 -10.158 -1.467 1.063 1.00 0.00 N ATOM 280 CA SER A 16 -11.337 -1.142 1.918 1.00 0.00 C ATOM 281 C SER A 16 -11.608 0.362 1.905 1.00 0.00 C ATOM 282 O SER A 16 -12.664 0.820 2.295 1.00 0.00 O ATOM 283 CB SER A 16 -10.952 -1.609 3.320 1.00 0.00 C ATOM 284 OG SER A 16 -12.121 -2.024 4.013 1.00 0.00 O ATOM 0 H SER A 16 -9.369 -1.884 1.556 1.00 0.00 H new ATOM 0 HA SER A 16 -12.247 -1.626 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.240 -2.432 3.259 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.461 -0.802 3.863 1.00 0.00 H new ATOM 0 HG SER A 16 -11.878 -2.326 4.913 1.00 0.00 H new ATOM 290 N ALA A 17 -10.662 1.131 1.457 1.00 0.00 N ATOM 291 CA ALA A 17 -10.853 2.609 1.416 1.00 0.00 C ATOM 292 C ALA A 17 -11.709 3.005 0.208 1.00 0.00 C ATOM 293 O ALA A 17 -12.481 3.942 0.267 1.00 0.00 O ATOM 294 CB ALA A 17 -9.444 3.187 1.292 1.00 0.00 C ATOM 0 H ALA A 17 -9.759 0.802 1.115 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.370 2.982 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.499 4.275 1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.849 2.882 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.978 2.817 0.379 1.00 0.00 H new ATOM 300 N LYS A 18 -11.583 2.303 -0.887 1.00 0.00 N ATOM 301 CA LYS A 18 -12.397 2.652 -2.085 1.00 0.00 C ATOM 302 C LYS A 18 -13.762 1.969 -2.018 1.00 0.00 C ATOM 303 O LYS A 18 -14.709 2.381 -2.657 1.00 0.00 O ATOM 304 CB LYS A 18 -11.598 2.142 -3.282 1.00 0.00 C ATOM 305 CG LYS A 18 -12.387 2.404 -4.564 1.00 0.00 C ATOM 306 CD LYS A 18 -11.490 3.112 -5.580 1.00 0.00 C ATOM 307 CE LYS A 18 -10.241 2.265 -5.829 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.732 1.075 -6.578 1.00 0.00 N ATOM 0 H LYS A 18 -10.955 1.508 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.583 3.724 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.631 2.642 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.401 1.075 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.751 1.464 -4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.262 3.017 -4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.031 3.267 -6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.207 4.097 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.498 2.816 -6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.767 1.974 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.960 0.685 -7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.060 0.353 -5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.519 1.355 -7.197 1.00 0.00 H new ATOM 322 N LYS A 19 -13.865 0.934 -1.242 1.00 0.00 N ATOM 323 CA LYS A 19 -15.167 0.219 -1.118 1.00 0.00 C ATOM 324 C LYS A 19 -15.805 0.536 0.238 1.00 0.00 C ATOM 325 O LYS A 19 -16.841 0.007 0.589 1.00 0.00 O ATOM 326 CB LYS A 19 -14.823 -1.267 -1.221 1.00 0.00 C ATOM 327 CG LYS A 19 -15.152 -1.772 -2.630 1.00 0.00 C ATOM 328 CD LYS A 19 -16.620 -2.201 -2.694 1.00 0.00 C ATOM 329 CE LYS A 19 -16.701 -3.725 -2.805 1.00 0.00 C ATOM 330 NZ LYS A 19 -17.387 -3.980 -4.104 1.00 0.00 N ATOM 0 H LYS A 19 -13.103 0.547 -0.684 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.880 0.517 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.766 -1.422 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.386 -1.834 -0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.960 -0.988 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.506 -2.612 -2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.148 -1.862 -1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.109 -1.737 -3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.709 -4.176 -2.787 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.260 -4.152 -1.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.480 -5.005 -4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.332 -3.545 -4.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.828 -3.568 -4.878 1.00 0.00 H new ATOM 344 N PHE A 20 -15.191 1.399 1.003 1.00 0.00 N ATOM 345 CA PHE A 20 -15.758 1.755 2.333 1.00 0.00 C ATOM 346 C PHE A 20 -15.292 3.156 2.737 1.00 0.00 C ATOM 347 O PHE A 20 -16.029 3.907 3.346 1.00 0.00 O ATOM 348 CB PHE A 20 -15.204 0.703 3.295 1.00 0.00 C ATOM 349 CG PHE A 20 -16.347 0.029 4.015 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.224 0.787 4.804 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.531 -1.353 3.896 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.281 0.160 5.474 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.589 -1.979 4.566 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.464 -1.222 5.355 1.00 0.00 C ATOM 0 H PHE A 20 -14.320 1.873 0.762 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.848 1.767 2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.620 -0.036 2.746 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.532 1.171 4.015 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.084 1.854 4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.857 -1.937 3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.956 0.743 6.083 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.730 -3.046 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.280 -1.705 5.872 1.00 0.00 H new