USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 16 LYS NZ :NH3+ -159:sc= -0.0184 (180deg=-0.426) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00545 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.339 -0.430 1.435 1.00 0.00 N ATOM 235 CA LYS A 16 -3.864 -0.407 1.228 1.00 0.00 C ATOM 236 C LYS A 16 -3.162 0.307 2.395 1.00 0.00 C ATOM 237 O LYS A 16 -1.956 0.239 2.527 1.00 0.00 O ATOM 238 CB LYS A 16 -3.577 0.315 -0.109 1.00 0.00 C ATOM 239 CG LYS A 16 -3.620 -0.695 -1.283 1.00 0.00 C ATOM 240 CD LYS A 16 -5.075 -1.151 -1.562 1.00 0.00 C ATOM 241 CE LYS A 16 -5.104 -2.030 -2.826 1.00 0.00 C ATOM 242 NZ LYS A 16 -4.755 -1.221 -4.029 1.00 0.00 N ATOM 0 HA LYS A 16 -3.477 -1.425 1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.313 1.103 -0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.599 0.795 -0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.199 -0.237 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.001 -1.561 -1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.462 -1.709 -0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.720 -0.283 -1.695 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.401 -2.856 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.094 -2.468 -2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.111 -1.697 -4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.188 -0.279 -3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.722 -1.123 -4.093 1.00 0.00 H new ATOM 256 N LEU A 17 -3.948 0.972 3.209 1.00 0.00 N ATOM 257 CA LEU A 17 -3.421 1.719 4.397 1.00 0.00 C ATOM 258 C LEU A 17 -2.424 0.876 5.208 1.00 0.00 C ATOM 259 O LEU A 17 -1.485 1.406 5.770 1.00 0.00 O ATOM 260 CB LEU A 17 -4.617 2.135 5.292 1.00 0.00 C ATOM 261 CG LEU A 17 -5.509 0.900 5.666 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.289 0.515 7.146 1.00 0.00 C ATOM 263 CD2 LEU A 17 -6.998 1.245 5.451 1.00 0.00 C ATOM 0 H LEU A 17 -4.960 1.029 3.096 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.885 2.600 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.246 2.606 6.202 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.221 2.878 4.772 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.230 0.062 5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.913 -0.343 7.395 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.241 0.260 7.304 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.558 1.356 7.785 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.613 0.384 5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.271 2.090 6.083 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.164 1.505 4.406 1.00 0.00 H new ATOM 275 N VAL A 18 -2.662 -0.413 5.240 1.00 0.00 N ATOM 276 CA VAL A 18 -1.770 -1.334 5.987 1.00 0.00 C ATOM 277 C VAL A 18 -0.358 -1.288 5.379 1.00 0.00 C ATOM 278 O VAL A 18 0.602 -0.985 6.054 1.00 0.00 O ATOM 279 CB VAL A 18 -2.393 -2.761 5.913 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.780 -2.711 6.570 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.577 -3.252 4.456 1.00 0.00 C ATOM 0 H VAL A 18 -3.448 -0.865 4.772 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.679 -1.041 7.033 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.715 -3.448 6.420 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.237 -3.700 6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.679 -2.399 7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.410 -1.999 6.037 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.014 -4.251 4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.238 -2.569 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.608 -3.283 3.957 1.00 0.00 H new ATOM 291 N PHE A 19 -0.272 -1.575 4.106 1.00 0.00 N ATOM 292 CA PHE A 19 1.038 -1.570 3.388 1.00 0.00 C ATOM 293 C PHE A 19 1.686 -0.181 3.471 1.00 0.00 C ATOM 294 O PHE A 19 2.877 -0.050 3.680 1.00 0.00 O ATOM 295 CB PHE A 19 0.794 -1.952 1.915 1.00 0.00 C ATOM 296 CG PHE A 19 -0.066 -3.225 1.839 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.378 -4.418 2.382 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.303 -3.188 1.225 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.403 -5.553 2.309 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.086 -4.322 1.150 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.636 -5.505 1.693 1.00 0.00 C ATOM 0 H PHE A 19 -1.072 -1.818 3.522 1.00 0.00 H new ATOM 0 HA PHE A 19 1.713 -2.290 3.852 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.294 -1.134 1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.746 -2.115 1.410 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.342 -4.461 2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.661 -2.262 0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.048 -6.480 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.051 -4.282 0.666 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.248 -6.393 1.637 1.00 0.00 H new ATOM 311 N PHE A 20 0.854 0.812 3.300 1.00 0.00 N ATOM 312 CA PHE A 20 1.299 2.238 3.348 1.00 0.00 C ATOM 313 C PHE A 20 2.173 2.584 4.567 1.00 0.00 C ATOM 314 O PHE A 20 2.823 3.613 4.559 1.00 0.00 O ATOM 315 CB PHE A 20 0.043 3.136 3.336 1.00 0.00 C ATOM 316 CG PHE A 20 -0.130 3.764 1.943 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.607 4.879 1.586 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.019 3.225 1.031 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.458 5.445 0.337 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.170 3.791 -0.218 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.431 4.902 -0.566 1.00 0.00 C ATOM 0 H PHE A 20 -0.143 0.691 3.124 1.00 0.00 H new ATOM 0 HA PHE A 20 1.929 2.409 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.839 2.549 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.136 3.918 4.089 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.304 5.309 2.290 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.599 2.354 1.299 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.038 6.315 0.066 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.867 3.364 -0.924 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.548 5.346 -1.544 1.00 0.00 H new ATOM 331 N ALA A 21 2.166 1.734 5.567 1.00 0.00 N ATOM 332 CA ALA A 21 2.980 1.968 6.791 1.00 0.00 C ATOM 333 C ALA A 21 3.876 0.764 7.081 1.00 0.00 C ATOM 334 O ALA A 21 5.038 0.919 7.405 1.00 0.00 O ATOM 335 CB ALA A 21 2.034 2.225 7.973 1.00 0.00 C ATOM 0 H ALA A 21 1.618 0.874 5.581 1.00 0.00 H new ATOM 0 HA ALA A 21 3.623 2.835 6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.619 2.398 8.876 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.421 3.102 7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.390 1.358 8.119 1.00 0.00 H new ATOM 341 N GLU A 22 3.315 -0.406 6.959 1.00 0.00 N ATOM 342 CA GLU A 22 4.088 -1.644 7.211 1.00 0.00 C ATOM 343 C GLU A 22 5.061 -1.886 6.065 1.00 0.00 C ATOM 344 O GLU A 22 6.248 -2.045 6.274 1.00 0.00 O ATOM 345 CB GLU A 22 3.115 -2.801 7.335 1.00 0.00 C ATOM 346 CG GLU A 22 2.120 -2.526 8.471 1.00 0.00 C ATOM 347 CD GLU A 22 0.741 -3.169 8.197 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.718 -4.291 7.713 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.228 -2.491 8.494 1.00 0.00 O ATOM 0 H GLU A 22 2.342 -0.554 6.692 1.00 0.00 H new ATOM 0 HA GLU A 22 4.663 -1.550 8.132 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.579 -2.939 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.658 -3.725 7.531 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.522 -2.913 9.407 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.000 -1.450 8.596 1.00 0.00 H new ATOM 356 N ASP A 23 4.535 -1.902 4.869 1.00 0.00 N ATOM 357 CA ASP A 23 5.411 -2.135 3.695 1.00 0.00 C ATOM 358 C ASP A 23 6.411 -1.013 3.495 1.00 0.00 C ATOM 359 O ASP A 23 7.539 -1.310 3.171 1.00 0.00 O ATOM 360 CB ASP A 23 4.555 -2.286 2.440 1.00 0.00 C ATOM 361 CG ASP A 23 4.947 -3.579 1.701 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.063 -3.607 1.205 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.107 -4.464 1.676 1.00 0.00 O ATOM 0 H ASP A 23 3.546 -1.765 4.660 1.00 0.00 H new ATOM 0 HA ASP A 23 5.974 -3.049 3.881 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.499 -2.314 2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.694 -1.425 1.786 1.00 0.00 H new ATOM 368 N VAL A 24 6.022 0.227 3.681 1.00 0.00 N ATOM 369 CA VAL A 24 7.025 1.316 3.484 1.00 0.00 C ATOM 370 C VAL A 24 8.161 1.062 4.479 1.00 0.00 C ATOM 371 O VAL A 24 9.323 1.271 4.187 1.00 0.00 O ATOM 372 CB VAL A 24 6.367 2.683 3.746 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.225 2.868 2.744 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.803 2.798 5.159 1.00 0.00 C ATOM 0 H VAL A 24 5.084 0.524 3.952 1.00 0.00 H new ATOM 0 HA VAL A 24 7.408 1.324 2.463 1.00 0.00 H new ATOM 0 HB VAL A 24 7.132 3.451 3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.745 3.832 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.622 2.833 1.729 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.493 2.071 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.350 3.781 5.291 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.048 2.027 5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.607 2.668 5.883 1.00 0.00 H new ATOM 384 N GLY A 25 7.741 0.606 5.633 1.00 0.00 N ATOM 385 CA GLY A 25 8.688 0.286 6.736 1.00 0.00 C ATOM 386 C GLY A 25 9.683 -0.780 6.250 1.00 0.00 C ATOM 387 O GLY A 25 10.880 -0.601 6.380 1.00 0.00 O ATOM 0 H GLY A 25 6.760 0.440 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.221 1.185 7.047 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.142 -0.078 7.607 1.00 0.00 H new ATOM 391 N SER A 26 9.142 -1.848 5.707 1.00 0.00 N ATOM 392 CA SER A 26 9.981 -2.972 5.185 1.00 0.00 C ATOM 393 C SER A 26 10.927 -2.490 4.072 1.00 0.00 C ATOM 394 O SER A 26 12.116 -2.741 4.098 1.00 0.00 O ATOM 395 CB SER A 26 9.050 -4.071 4.635 1.00 0.00 C ATOM 396 OG SER A 26 8.139 -4.328 5.695 1.00 0.00 O ATOM 0 H SER A 26 8.137 -1.988 5.603 1.00 0.00 H new ATOM 0 HA SER A 26 10.592 -3.363 5.999 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.530 -3.738 3.737 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.609 -4.967 4.366 1.00 0.00 H new ATOM 0 HG SER A 26 7.505 -5.023 5.420 1.00 0.00 H new