USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.022) 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 Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.710 -2.650 -0.669 1.00 0.00 N ATOM 195 CA GLY A 11 -2.826 -2.412 -1.630 1.00 0.00 C ATOM 196 C GLY A 11 -4.170 -2.600 -0.924 1.00 0.00 C ATOM 197 O GLY A 11 -5.187 -2.106 -1.368 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.757 -1.403 -2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.747 -3.102 -2.470 1.00 0.00 H new ATOM 201 N LYS A 12 -4.187 -3.311 0.172 1.00 0.00 N ATOM 202 CA LYS A 12 -5.473 -3.528 0.900 1.00 0.00 C ATOM 203 C LYS A 12 -5.795 -2.318 1.782 1.00 0.00 C ATOM 204 O LYS A 12 -6.942 -1.968 1.976 1.00 0.00 O ATOM 205 CB LYS A 12 -5.241 -4.772 1.757 1.00 0.00 C ATOM 206 CG LYS A 12 -6.564 -5.517 1.944 1.00 0.00 C ATOM 207 CD LYS A 12 -6.881 -5.636 3.436 1.00 0.00 C ATOM 208 CE LYS A 12 -7.463 -7.023 3.726 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.417 -7.735 4.518 1.00 0.00 N ATOM 0 H LYS A 12 -3.369 -3.750 0.594 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.315 -3.655 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.509 -5.424 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.831 -4.488 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.367 -4.986 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.501 -6.508 1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.977 -5.479 4.024 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.591 -4.863 3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.396 -6.948 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.687 -7.556 2.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.750 -8.692 4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.542 -7.799 3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.229 -7.210 5.396 1.00 0.00 H new ATOM 223 N PHE A 13 -4.793 -1.676 2.318 1.00 0.00 N ATOM 224 CA PHE A 13 -5.048 -0.489 3.184 1.00 0.00 C ATOM 225 C PHE A 13 -5.798 0.585 2.392 1.00 0.00 C ATOM 226 O PHE A 13 -6.628 1.297 2.922 1.00 0.00 O ATOM 227 CB PHE A 13 -3.662 0.015 3.584 1.00 0.00 C ATOM 228 CG PHE A 13 -3.617 0.243 5.077 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.722 0.797 5.734 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.471 -0.103 5.802 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.679 1.006 7.118 1.00 0.00 C ATOM 232 CE2 PHE A 13 -2.429 0.108 7.185 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.533 0.662 7.844 1.00 0.00 C ATOM 0 H PHE A 13 -3.811 -1.921 2.194 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.659 -0.734 4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.902 -0.711 3.294 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.435 0.942 3.057 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.607 1.063 5.174 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.620 -0.532 5.295 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.531 1.433 7.626 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.544 -0.157 7.744 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.500 0.824 8.911 1.00 0.00 H new ATOM 243 N LEU A 14 -5.511 0.705 1.126 1.00 0.00 N ATOM 244 CA LEU A 14 -6.207 1.733 0.298 1.00 0.00 C ATOM 245 C LEU A 14 -7.454 1.131 -0.355 1.00 0.00 C ATOM 246 O LEU A 14 -8.325 1.839 -0.823 1.00 0.00 O ATOM 247 CB LEU A 14 -5.187 2.141 -0.764 1.00 0.00 C ATOM 248 CG LEU A 14 -4.579 3.494 -0.392 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.277 3.702 -1.167 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.566 4.609 -0.742 1.00 0.00 C ATOM 0 H LEU A 14 -4.826 0.137 0.628 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.541 2.585 0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.404 1.387 -0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.667 2.202 -1.741 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.370 3.516 0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.845 4.667 -0.901 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.574 2.908 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.483 3.680 -2.237 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.134 5.574 -0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.776 4.587 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.493 4.462 -0.187 1.00 0.00 H new ATOM 262 N HIS A 15 -7.550 -0.169 -0.388 1.00 0.00 N ATOM 263 CA HIS A 15 -8.736 -0.814 -1.004 1.00 0.00 C ATOM 264 C HIS A 15 -9.941 -0.664 -0.086 1.00 0.00 C ATOM 265 O HIS A 15 -11.047 -0.404 -0.517 1.00 0.00 O ATOM 266 CB HIS A 15 -8.336 -2.278 -1.124 1.00 0.00 C ATOM 267 CG HIS A 15 -8.985 -2.885 -2.333 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.632 -4.103 -2.276 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.099 -2.455 -3.631 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.106 -4.369 -3.508 1.00 0.00 C ATOM 271 NE2 HIS A 15 -9.808 -3.395 -4.373 1.00 0.00 N ATOM 0 H HIS A 15 -6.853 -0.813 -0.012 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.012 -0.376 -1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.252 -2.363 -1.201 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.636 -2.821 -0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.700 -1.529 -4.018 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.659 -5.260 -3.765 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.048 -3.350 -5.363 1.00 0.00 H new ATOM 279 N SER A 16 -9.719 -0.827 1.179 1.00 0.00 N ATOM 280 CA SER A 16 -10.831 -0.700 2.166 1.00 0.00 C ATOM 281 C SER A 16 -11.550 0.633 1.971 1.00 0.00 C ATOM 282 O SER A 16 -12.729 0.768 2.232 1.00 0.00 O ATOM 283 CB SER A 16 -10.155 -0.763 3.538 1.00 0.00 C ATOM 284 OG SER A 16 -10.404 0.444 4.246 1.00 0.00 O ATOM 0 H SER A 16 -8.808 -1.045 1.583 1.00 0.00 H new ATOM 0 HA SER A 16 -11.581 -1.483 2.054 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.535 -1.614 4.104 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.082 -0.913 3.420 1.00 0.00 H new ATOM 0 HG SER A 16 -9.973 0.403 5.125 1.00 0.00 H new ATOM 290 N ALA A 17 -10.842 1.611 1.502 1.00 0.00 N ATOM 291 CA ALA A 17 -11.467 2.943 1.270 1.00 0.00 C ATOM 292 C ALA A 17 -12.233 2.928 -0.052 1.00 0.00 C ATOM 293 O ALA A 17 -13.302 3.494 -0.171 1.00 0.00 O ATOM 294 CB ALA A 17 -10.296 3.923 1.202 1.00 0.00 C ATOM 0 H ALA A 17 -9.851 1.550 1.266 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.176 3.215 2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.675 4.931 1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.744 3.896 2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.633 3.642 0.384 1.00 0.00 H new ATOM 300 N LYS A 18 -11.697 2.274 -1.044 1.00 0.00 N ATOM 301 CA LYS A 18 -12.392 2.210 -2.360 1.00 0.00 C ATOM 302 C LYS A 18 -13.517 1.172 -2.304 1.00 0.00 C ATOM 303 O LYS A 18 -14.216 0.944 -3.272 1.00 0.00 O ATOM 304 CB LYS A 18 -11.312 1.775 -3.354 1.00 0.00 C ATOM 305 CG LYS A 18 -10.085 2.681 -3.215 1.00 0.00 C ATOM 306 CD LYS A 18 -10.217 3.869 -4.167 1.00 0.00 C ATOM 307 CE LYS A 18 -8.979 4.759 -4.042 1.00 0.00 C ATOM 308 NZ LYS A 18 -8.280 4.632 -5.351 1.00 0.00 N ATOM 0 H LYS A 18 -10.806 1.780 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.845 3.161 -2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.032 0.738 -3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.700 1.825 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.995 3.033 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.178 2.120 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.324 3.517 -5.193 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.115 4.440 -3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.256 5.794 -3.841 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.341 4.434 -3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.419 5.215 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.023 3.637 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.909 4.955 -6.113 1.00 0.00 H new ATOM 322 N LYS A 19 -13.693 0.541 -1.175 1.00 0.00 N ATOM 323 CA LYS A 19 -14.767 -0.486 -1.047 1.00 0.00 C ATOM 324 C LYS A 19 -15.863 0.013 -0.103 1.00 0.00 C ATOM 325 O LYS A 19 -16.977 -0.474 -0.117 1.00 0.00 O ATOM 326 CB LYS A 19 -14.068 -1.713 -0.460 1.00 0.00 C ATOM 327 CG LYS A 19 -14.581 -2.976 -1.154 1.00 0.00 C ATOM 328 CD LYS A 19 -13.859 -3.155 -2.490 1.00 0.00 C ATOM 329 CE LYS A 19 -14.692 -4.059 -3.402 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.996 -4.027 -4.718 1.00 0.00 N ATOM 0 H LYS A 19 -13.138 0.693 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.247 -0.707 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.989 -1.627 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.256 -1.773 0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.413 -3.846 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.656 -2.903 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.703 -2.186 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.874 -3.592 -2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.746 -5.074 -3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.716 -3.696 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.509 -4.625 -5.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.966 -3.049 -5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.026 -4.385 -4.606 1.00 0.00 H new ATOM 344 N PHE A 20 -15.557 0.982 0.716 1.00 0.00 N ATOM 345 CA PHE A 20 -16.581 1.513 1.659 1.00 0.00 C ATOM 346 C PHE A 20 -16.362 3.011 1.876 1.00 0.00 C ATOM 347 O PHE A 20 -17.303 3.764 2.032 1.00 0.00 O ATOM 348 CB PHE A 20 -16.353 0.743 2.960 1.00 0.00 C ATOM 349 CG PHE A 20 -17.364 -0.372 3.069 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.075 -1.631 2.530 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.588 -0.147 3.707 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.011 -2.666 2.630 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.526 -1.183 3.807 1.00 0.00 C ATOM 354 CZ PHE A 20 -19.237 -2.442 3.268 1.00 0.00 C ATOM 0 H PHE A 20 -14.642 1.429 0.773 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.598 1.389 1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.342 0.335 2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.444 1.415 3.813 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.130 -1.803 2.037 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -18.810 0.825 4.122 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.788 -3.638 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -20.471 -1.010 4.300 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.960 -3.241 3.344 1.00 0.00 H new