USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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 Set 1.1: A 15 HIS : no HD1:sc= -0.205 K(o=-0.21,f=-1.1) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.0986) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.008 -2.294 0.617 1.00 0.00 N ATOM 195 CA GLY A 11 -1.845 -2.098 -0.602 1.00 0.00 C ATOM 196 C GLY A 11 -3.311 -2.365 -0.255 1.00 0.00 C ATOM 197 O GLY A 11 -4.202 -1.675 -0.707 1.00 0.00 O ATOM 0 HA2 GLY A 11 -1.727 -1.082 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.518 -2.772 -1.394 1.00 0.00 H new ATOM 201 N LYS A 12 -3.563 -3.362 0.547 1.00 0.00 N ATOM 202 CA LYS A 12 -4.968 -3.678 0.933 1.00 0.00 C ATOM 203 C LYS A 12 -5.586 -2.485 1.666 1.00 0.00 C ATOM 204 O LYS A 12 -6.785 -2.410 1.854 1.00 0.00 O ATOM 205 CB LYS A 12 -4.848 -4.889 1.864 1.00 0.00 C ATOM 206 CG LYS A 12 -6.116 -5.026 2.712 1.00 0.00 C ATOM 207 CD LYS A 12 -6.005 -6.271 3.596 1.00 0.00 C ATOM 208 CE LYS A 12 -6.392 -5.912 5.032 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.307 -7.195 5.786 1.00 0.00 N ATOM 0 H LYS A 12 -2.855 -3.974 0.953 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.607 -3.886 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.693 -5.795 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.978 -4.776 2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.251 -4.138 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.992 -5.101 2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.658 -7.058 3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.987 -6.660 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.717 -5.164 5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.397 -5.493 5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.559 -7.030 6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.966 -7.885 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.337 -7.566 5.731 1.00 0.00 H new ATOM 223 N PHE A 13 -4.774 -1.553 2.082 1.00 0.00 N ATOM 224 CA PHE A 13 -5.307 -0.363 2.804 1.00 0.00 C ATOM 225 C PHE A 13 -6.064 0.554 1.840 1.00 0.00 C ATOM 226 O PHE A 13 -6.965 1.271 2.229 1.00 0.00 O ATOM 227 CB PHE A 13 -4.070 0.345 3.355 1.00 0.00 C ATOM 228 CG PHE A 13 -3.977 0.106 4.842 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.951 0.634 5.697 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.917 -0.643 5.367 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.866 0.413 7.077 1.00 0.00 C ATOM 232 CE2 PHE A 13 -2.832 -0.865 6.746 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.806 -0.337 7.602 1.00 0.00 C ATOM 0 H PHE A 13 -3.762 -1.564 1.953 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.009 -0.639 3.591 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.173 -0.027 2.859 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.128 1.414 3.150 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.769 1.212 5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.165 -1.050 4.707 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.618 0.821 7.737 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.015 -1.444 7.150 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.740 -0.508 8.666 1.00 0.00 H new ATOM 243 N LEU A 14 -5.705 0.539 0.585 1.00 0.00 N ATOM 244 CA LEU A 14 -6.401 1.413 -0.405 1.00 0.00 C ATOM 245 C LEU A 14 -7.711 0.766 -0.867 1.00 0.00 C ATOM 246 O LEU A 14 -8.692 1.441 -1.114 1.00 0.00 O ATOM 247 CB LEU A 14 -5.425 1.540 -1.575 1.00 0.00 C ATOM 248 CG LEU A 14 -5.235 3.017 -1.922 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.771 3.272 -2.289 1.00 0.00 C ATOM 250 CD2 LEU A 14 -6.127 3.378 -3.113 1.00 0.00 C ATOM 0 H LEU A 14 -4.959 -0.041 0.201 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.663 2.383 0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.467 1.091 -1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.806 0.998 -2.441 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.506 3.630 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.636 4.325 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.134 3.013 -1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.499 2.660 -3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.993 4.431 -3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.854 2.764 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.170 3.196 -2.855 1.00 0.00 H new ATOM 262 N HIS A 15 -7.734 -0.532 -0.991 1.00 0.00 N ATOM 263 CA HIS A 15 -8.979 -1.217 -1.442 1.00 0.00 C ATOM 264 C HIS A 15 -10.108 -0.984 -0.444 1.00 0.00 C ATOM 265 O HIS A 15 -11.160 -0.475 -0.775 1.00 0.00 O ATOM 266 CB HIS A 15 -8.611 -2.699 -1.490 1.00 0.00 C ATOM 267 CG HIS A 15 -9.539 -3.419 -2.431 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.834 -2.984 -2.667 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.374 -4.541 -3.203 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.392 -3.834 -3.550 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.545 -4.802 -3.908 1.00 0.00 N ATOM 0 H HIS A 15 -6.944 -1.149 -0.800 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.328 -0.845 -2.405 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.579 -2.817 -1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.679 -3.134 -0.493 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.472 -5.132 -3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.401 -3.744 -3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.719 -5.568 -4.558 1.00 0.00 H new ATOM 279 N SER A 16 -9.885 -1.362 0.772 1.00 0.00 N ATOM 280 CA SER A 16 -10.928 -1.186 1.827 1.00 0.00 C ATOM 281 C SER A 16 -11.464 0.245 1.830 1.00 0.00 C ATOM 282 O SER A 16 -12.538 0.518 2.328 1.00 0.00 O ATOM 283 CB SER A 16 -10.213 -1.495 3.140 1.00 0.00 C ATOM 284 OG SER A 16 -11.157 -1.483 4.202 1.00 0.00 O ATOM 0 H SER A 16 -9.017 -1.791 1.093 1.00 0.00 H new ATOM 0 HA SER A 16 -11.788 -1.836 1.663 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.726 -2.468 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.431 -0.758 3.324 1.00 0.00 H new ATOM 0 HG SER A 16 -10.702 -1.683 5.047 1.00 0.00 H new ATOM 290 N ALA A 17 -10.723 1.157 1.278 1.00 0.00 N ATOM 291 CA ALA A 17 -11.182 2.577 1.245 1.00 0.00 C ATOM 292 C ALA A 17 -12.199 2.777 0.121 1.00 0.00 C ATOM 293 O ALA A 17 -13.295 3.253 0.341 1.00 0.00 O ATOM 294 CB ALA A 17 -9.920 3.394 0.976 1.00 0.00 C ATOM 0 H ALA A 17 -9.815 0.985 0.845 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.671 2.875 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.174 4.453 0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.199 3.223 1.775 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.486 3.090 0.024 1.00 0.00 H new ATOM 300 N LYS A 18 -11.851 2.408 -1.082 1.00 0.00 N ATOM 301 CA LYS A 18 -12.811 2.573 -2.210 1.00 0.00 C ATOM 302 C LYS A 18 -14.131 1.889 -1.862 1.00 0.00 C ATOM 303 O LYS A 18 -15.163 2.166 -2.439 1.00 0.00 O ATOM 304 CB LYS A 18 -12.143 1.893 -3.406 1.00 0.00 C ATOM 305 CG LYS A 18 -13.075 1.957 -4.617 1.00 0.00 C ATOM 306 CD LYS A 18 -13.207 0.562 -5.230 1.00 0.00 C ATOM 307 CE LYS A 18 -11.862 0.130 -5.820 1.00 0.00 C ATOM 308 NZ LYS A 18 -12.212 -0.795 -6.933 1.00 0.00 N ATOM 0 H LYS A 18 -10.949 2.002 -1.331 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.036 3.618 -2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.197 2.384 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.913 0.855 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.055 2.329 -4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.682 2.655 -5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.528 -0.151 -4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.972 0.566 -6.007 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.296 0.988 -6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.244 -0.367 -5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.341 -1.135 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.745 -1.605 -6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.795 -0.292 -7.632 1.00 0.00 H new ATOM 322 N LYS A 19 -14.096 1.002 -0.911 1.00 0.00 N ATOM 323 CA LYS A 19 -15.336 0.289 -0.496 1.00 0.00 C ATOM 324 C LYS A 19 -16.099 1.122 0.536 1.00 0.00 C ATOM 325 O LYS A 19 -17.314 1.138 0.562 1.00 0.00 O ATOM 326 CB LYS A 19 -14.845 -1.017 0.130 1.00 0.00 C ATOM 327 CG LYS A 19 -15.813 -2.147 -0.216 1.00 0.00 C ATOM 328 CD LYS A 19 -15.018 -3.397 -0.596 1.00 0.00 C ATOM 329 CE LYS A 19 -15.179 -3.667 -2.094 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.400 -2.589 -2.766 1.00 0.00 N ATOM 0 H LYS A 19 -13.255 0.737 -0.398 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.015 0.114 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.846 -1.255 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.770 -0.908 1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.461 -2.359 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.459 -1.848 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.965 -3.260 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.370 -4.254 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.799 -4.653 -2.360 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.228 -3.639 -2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.189 -2.871 -3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.957 -1.710 -2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.510 -2.432 -2.252 1.00 0.00 H new ATOM 344 N PHE A 20 -15.394 1.819 1.387 1.00 0.00 N ATOM 345 CA PHE A 20 -16.076 2.653 2.416 1.00 0.00 C ATOM 346 C PHE A 20 -15.218 3.874 2.749 1.00 0.00 C ATOM 347 O PHE A 20 -15.730 4.945 3.008 1.00 0.00 O ATOM 348 CB PHE A 20 -16.210 1.746 3.639 1.00 0.00 C ATOM 349 CG PHE A 20 -17.595 1.141 3.674 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.906 0.065 2.833 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.565 1.653 4.545 1.00 0.00 C ATOM 352 CE1 PHE A 20 -19.187 -0.499 2.864 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.846 1.087 4.575 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.157 0.011 3.735 1.00 0.00 C ATOM 0 H PHE A 20 -14.375 1.846 1.413 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.044 3.022 2.076 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.459 0.957 3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.029 2.317 4.549 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.158 -0.329 2.161 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -18.326 2.483 5.193 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.427 -1.328 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -20.594 1.481 5.247 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.145 -0.425 3.759 1.00 0.00 H new