USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 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+ -171:sc= -0.0353 (180deg=-0.177) USER MOD Single : A 15 HIS : no HD1:sc= -0.15 K(o=-0.15,f=-0.69) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.273) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.529) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.107 -1.607 0.486 1.00 0.00 N ATOM 195 CA GLY A 11 -1.806 -1.935 -0.789 1.00 0.00 C ATOM 196 C GLY A 11 -3.234 -2.414 -0.509 1.00 0.00 C ATOM 197 O GLY A 11 -4.167 -2.029 -1.187 1.00 0.00 O ATOM 0 HA2 GLY A 11 -1.830 -1.057 -1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.255 -2.708 -1.324 1.00 0.00 H new ATOM 201 N LYS A 12 -3.420 -3.257 0.471 1.00 0.00 N ATOM 202 CA LYS A 12 -4.797 -3.753 0.762 1.00 0.00 C ATOM 203 C LYS A 12 -5.610 -2.676 1.487 1.00 0.00 C ATOM 204 O LYS A 12 -6.825 -2.657 1.430 1.00 0.00 O ATOM 205 CB LYS A 12 -4.606 -4.990 1.645 1.00 0.00 C ATOM 206 CG LYS A 12 -4.107 -4.577 3.030 1.00 0.00 C ATOM 207 CD LYS A 12 -5.102 -5.054 4.089 1.00 0.00 C ATOM 208 CE LYS A 12 -4.709 -6.456 4.565 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.577 -7.385 3.789 1.00 0.00 N ATOM 0 H LYS A 12 -2.686 -3.621 1.078 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.347 -3.995 -0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.548 -5.530 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.892 -5.671 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.124 -5.008 3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.996 -3.494 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.112 -4.362 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.110 -5.068 3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.653 -6.654 4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.870 -6.568 5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.477 -8.349 4.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.569 -7.083 3.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.292 -7.372 2.789 1.00 0.00 H new ATOM 223 N PHE A 13 -4.952 -1.770 2.157 1.00 0.00 N ATOM 224 CA PHE A 13 -5.692 -0.692 2.871 1.00 0.00 C ATOM 225 C PHE A 13 -6.434 0.175 1.855 1.00 0.00 C ATOM 226 O PHE A 13 -7.585 0.521 2.034 1.00 0.00 O ATOM 227 CB PHE A 13 -4.616 0.125 3.583 1.00 0.00 C ATOM 228 CG PHE A 13 -5.144 0.594 4.918 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.006 1.695 4.980 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.777 -0.075 6.092 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.501 2.128 6.216 1.00 0.00 C ATOM 232 CE2 PHE A 13 -5.272 0.358 7.329 1.00 0.00 C ATOM 233 CZ PHE A 13 -6.134 1.460 7.391 1.00 0.00 C ATOM 0 H PHE A 13 -3.936 -1.730 2.241 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.431 -1.083 3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.720 -0.479 3.726 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.329 0.981 2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.289 2.211 4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.112 -0.925 6.044 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.166 2.978 6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.989 -0.158 8.235 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.516 1.795 8.344 1.00 0.00 H new ATOM 243 N LEU A 14 -5.777 0.521 0.783 1.00 0.00 N ATOM 244 CA LEU A 14 -6.437 1.359 -0.257 1.00 0.00 C ATOM 245 C LEU A 14 -7.764 0.722 -0.673 1.00 0.00 C ATOM 246 O LEU A 14 -8.763 1.393 -0.838 1.00 0.00 O ATOM 247 CB LEU A 14 -5.455 1.371 -1.428 1.00 0.00 C ATOM 248 CG LEU A 14 -4.374 2.418 -1.170 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.253 2.262 -2.199 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.983 3.817 -1.287 1.00 0.00 C ATOM 0 H LEU A 14 -4.812 0.260 0.582 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.663 2.365 0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.003 0.387 -1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.981 1.596 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.967 2.280 -0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.482 3.010 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.819 1.266 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.658 2.399 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.213 4.566 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.390 3.954 -2.289 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.781 3.929 -0.553 1.00 0.00 H new ATOM 262 N HIS A 15 -7.782 -0.572 -0.838 1.00 0.00 N ATOM 263 CA HIS A 15 -9.047 -1.255 -1.235 1.00 0.00 C ATOM 264 C HIS A 15 -10.161 -0.885 -0.266 1.00 0.00 C ATOM 265 O HIS A 15 -11.152 -0.275 -0.624 1.00 0.00 O ATOM 266 CB HIS A 15 -8.737 -2.747 -1.141 1.00 0.00 C ATOM 267 CG HIS A 15 -9.786 -3.520 -1.889 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.085 -3.640 -1.423 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.745 -4.219 -3.070 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.768 -4.384 -2.311 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.998 -4.764 -3.335 1.00 0.00 N ATOM 0 H HIS A 15 -6.977 -1.186 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.378 -0.969 -2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.751 -2.952 -1.558 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.713 -3.060 -0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.873 -4.329 -3.698 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.812 -4.643 -2.209 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.270 -5.331 -4.138 1.00 0.00 H new ATOM 279 N SER A 16 -9.993 -1.254 0.962 1.00 0.00 N ATOM 280 CA SER A 16 -11.024 -0.938 1.990 1.00 0.00 C ATOM 281 C SER A 16 -11.481 0.510 1.842 1.00 0.00 C ATOM 282 O SER A 16 -12.583 0.870 2.207 1.00 0.00 O ATOM 283 CB SER A 16 -10.328 -1.153 3.334 1.00 0.00 C ATOM 284 OG SER A 16 -11.234 -1.773 4.236 1.00 0.00 O ATOM 0 H SER A 16 -9.181 -1.766 1.308 1.00 0.00 H new ATOM 0 HA SER A 16 -11.912 -1.563 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.443 -1.776 3.203 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.989 -0.199 3.738 1.00 0.00 H new ATOM 0 HG SER A 16 -10.791 -1.914 5.099 1.00 0.00 H new ATOM 290 N ALA A 17 -10.642 1.338 1.298 1.00 0.00 N ATOM 291 CA ALA A 17 -11.019 2.767 1.109 1.00 0.00 C ATOM 292 C ALA A 17 -11.889 2.913 -0.141 1.00 0.00 C ATOM 293 O ALA A 17 -12.729 3.786 -0.226 1.00 0.00 O ATOM 294 CB ALA A 17 -9.697 3.513 0.929 1.00 0.00 C ATOM 0 H ALA A 17 -9.707 1.090 0.974 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.591 3.158 1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.895 4.575 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.079 3.377 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.173 3.120 0.058 1.00 0.00 H new ATOM 300 N LYS A 18 -11.695 2.062 -1.111 1.00 0.00 N ATOM 301 CA LYS A 18 -12.514 2.154 -2.352 1.00 0.00 C ATOM 302 C LYS A 18 -13.950 1.723 -2.066 1.00 0.00 C ATOM 303 O LYS A 18 -14.855 1.981 -2.833 1.00 0.00 O ATOM 304 CB LYS A 18 -11.852 1.198 -3.342 1.00 0.00 C ATOM 305 CG LYS A 18 -11.806 1.852 -4.723 1.00 0.00 C ATOM 306 CD LYS A 18 -10.379 2.317 -5.016 1.00 0.00 C ATOM 307 CE LYS A 18 -10.238 2.615 -6.509 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.024 3.861 -6.725 1.00 0.00 N ATOM 0 H LYS A 18 -11.007 1.309 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.558 3.171 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.843 0.953 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.408 0.262 -3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.133 1.144 -5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.491 2.699 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.148 3.208 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.666 1.548 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.193 2.753 -6.788 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.623 1.794 -7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.803 4.253 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.040 3.644 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.779 4.557 -5.992 1.00 0.00 H new ATOM 322 N LYS A 19 -14.163 1.071 -0.962 1.00 0.00 N ATOM 323 CA LYS A 19 -15.541 0.625 -0.615 1.00 0.00 C ATOM 324 C LYS A 19 -15.837 0.902 0.861 1.00 0.00 C ATOM 325 O LYS A 19 -16.878 0.543 1.373 1.00 0.00 O ATOM 326 CB LYS A 19 -15.556 -0.879 -0.892 1.00 0.00 C ATOM 327 CG LYS A 19 -16.899 -1.273 -1.511 1.00 0.00 C ATOM 328 CD LYS A 19 -17.162 -0.422 -2.756 1.00 0.00 C ATOM 329 CE LYS A 19 -18.176 -1.135 -3.653 1.00 0.00 C ATOM 330 NZ LYS A 19 -19.409 -1.240 -2.825 1.00 0.00 N ATOM 0 H LYS A 19 -13.443 0.826 -0.282 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.299 1.153 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.742 -1.143 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.395 -1.431 0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.892 -2.330 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.700 -1.131 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.541 0.558 -2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.232 -0.256 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.360 -0.571 -4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.816 -2.119 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.235 -1.361 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.331 -2.059 -2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.524 -0.373 -2.262 1.00 0.00 H new ATOM 344 N PHE A 20 -14.929 1.541 1.549 1.00 0.00 N ATOM 345 CA PHE A 20 -15.162 1.843 2.990 1.00 0.00 C ATOM 346 C PHE A 20 -14.159 2.891 3.473 1.00 0.00 C ATOM 347 O PHE A 20 -13.778 2.907 4.626 1.00 0.00 O ATOM 348 CB PHE A 20 -14.940 0.516 3.717 1.00 0.00 C ATOM 349 CG PHE A 20 -16.089 0.257 4.662 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.095 0.841 5.935 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.148 -0.569 4.267 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.161 0.600 6.811 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.213 -0.810 5.143 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.219 -0.227 6.415 1.00 0.00 C ATOM 0 H PHE A 20 -14.037 1.866 1.176 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.159 2.244 3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.860 -0.297 2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.001 0.545 4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.278 1.477 6.241 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.143 -1.021 3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.167 1.052 7.792 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.030 -1.446 4.837 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.040 -0.415 7.091 1.00 0.00 H new