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+ -145:sc= -0.386 (180deg=-1.82) USER MOD Single : A 26 SER OG : rot -51:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.281 -0.790 1.412 1.00 0.00 N ATOM 235 CA LYS A 16 -3.827 -0.531 1.192 1.00 0.00 C ATOM 236 C LYS A 16 -3.203 0.198 2.395 1.00 0.00 C ATOM 237 O LYS A 16 -2.010 0.125 2.610 1.00 0.00 O ATOM 238 CB LYS A 16 -3.687 0.315 -0.085 1.00 0.00 C ATOM 239 CG LYS A 16 -3.876 -0.576 -1.344 1.00 0.00 C ATOM 240 CD LYS A 16 -4.506 0.227 -2.517 1.00 0.00 C ATOM 241 CE LYS A 16 -3.619 1.431 -2.906 1.00 0.00 C ATOM 242 NZ LYS A 16 -3.997 2.635 -2.110 1.00 0.00 N ATOM 0 HA LYS A 16 -3.296 -1.477 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.427 1.115 -0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.706 0.789 -0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.912 -0.980 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.514 -1.425 -1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.637 -0.426 -3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.497 0.579 -2.230 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.570 1.188 -2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.727 1.642 -3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.889 3.487 -2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.987 2.551 -1.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.380 2.708 -1.276 1.00 0.00 H new ATOM 256 N LEU A 17 -4.041 0.884 3.139 1.00 0.00 N ATOM 257 CA LEU A 17 -3.603 1.647 4.354 1.00 0.00 C ATOM 258 C LEU A 17 -2.598 0.847 5.203 1.00 0.00 C ATOM 259 O LEU A 17 -1.713 1.420 5.809 1.00 0.00 O ATOM 260 CB LEU A 17 -4.855 1.982 5.189 1.00 0.00 C ATOM 261 CG LEU A 17 -5.671 3.104 4.483 1.00 0.00 C ATOM 262 CD1 LEU A 17 -7.159 2.995 4.879 1.00 0.00 C ATOM 263 CD2 LEU A 17 -5.127 4.489 4.900 1.00 0.00 C ATOM 0 H LEU A 17 -5.041 0.948 2.948 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.096 2.558 4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.472 1.092 5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.562 2.305 6.188 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.574 2.988 3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.726 3.782 4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.546 2.022 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.257 3.103 5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.702 5.270 4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.216 4.605 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.079 4.570 4.611 1.00 0.00 H new ATOM 275 N VAL A 18 -2.764 -0.454 5.221 1.00 0.00 N ATOM 276 CA VAL A 18 -1.850 -1.326 6.001 1.00 0.00 C ATOM 277 C VAL A 18 -0.426 -1.211 5.417 1.00 0.00 C ATOM 278 O VAL A 18 0.494 -0.806 6.097 1.00 0.00 O ATOM 279 CB VAL A 18 -2.410 -2.782 5.924 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.810 -2.790 6.553 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.541 -3.298 4.470 1.00 0.00 C ATOM 0 H VAL A 18 -3.504 -0.947 4.721 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.793 -1.029 7.048 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.711 -3.432 6.450 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.222 -3.798 6.511 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.744 -2.468 7.592 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.460 -2.109 6.003 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.935 -4.314 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.219 -2.651 3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.561 -3.293 3.992 1.00 0.00 H new ATOM 291 N PHE A 19 -0.282 -1.556 4.162 1.00 0.00 N ATOM 292 CA PHE A 19 1.041 -1.495 3.463 1.00 0.00 C ATOM 293 C PHE A 19 1.618 -0.074 3.542 1.00 0.00 C ATOM 294 O PHE A 19 2.810 0.121 3.686 1.00 0.00 O ATOM 295 CB PHE A 19 0.833 -1.912 1.992 1.00 0.00 C ATOM 296 CG PHE A 19 0.037 -3.228 1.937 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.506 -4.370 2.563 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.166 -3.280 1.261 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.219 -5.542 2.512 1.00 0.00 C ATOM 300 CE2 PHE A 19 -1.893 -4.451 1.208 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.419 -5.584 1.835 1.00 0.00 C ATOM 0 H PHE A 19 -1.048 -1.887 3.576 1.00 0.00 H new ATOM 0 HA PHE A 19 1.749 -2.172 3.942 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.299 -1.129 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.797 -2.037 1.499 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.446 -4.343 3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.541 -2.395 0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.154 -6.428 3.003 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.832 -4.480 0.676 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.987 -6.502 1.796 1.00 0.00 H new ATOM 311 N PHE A 20 0.718 0.869 3.438 1.00 0.00 N ATOM 312 CA PHE A 20 1.047 2.328 3.491 1.00 0.00 C ATOM 313 C PHE A 20 2.069 2.678 4.585 1.00 0.00 C ATOM 314 O PHE A 20 2.773 3.662 4.465 1.00 0.00 O ATOM 315 CB PHE A 20 -0.258 3.103 3.735 1.00 0.00 C ATOM 316 CG PHE A 20 -0.441 4.256 2.741 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.468 5.297 2.672 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.540 4.262 1.900 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.278 6.330 1.775 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.731 5.293 1.005 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.821 6.327 0.942 1.00 0.00 C ATOM 0 H PHE A 20 -0.276 0.679 3.313 1.00 0.00 H new ATOM 0 HA PHE A 20 1.506 2.604 2.542 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.104 2.420 3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.260 3.498 4.751 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.330 5.302 3.323 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.254 3.453 1.945 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.990 7.140 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.593 5.291 0.354 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.969 7.135 0.240 1.00 0.00 H new ATOM 331 N ALA A 21 2.108 1.866 5.613 1.00 0.00 N ATOM 332 CA ALA A 21 3.049 2.076 6.745 1.00 0.00 C ATOM 333 C ALA A 21 3.905 0.826 6.955 1.00 0.00 C ATOM 334 O ALA A 21 5.095 0.914 7.170 1.00 0.00 O ATOM 335 CB ALA A 21 2.241 2.385 8.012 1.00 0.00 C ATOM 0 H ALA A 21 1.509 1.046 5.712 1.00 0.00 H new ATOM 0 HA ALA A 21 3.712 2.912 6.522 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.922 2.541 8.849 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.648 3.286 7.854 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.579 1.548 8.234 1.00 0.00 H new ATOM 341 N GLU A 22 3.286 -0.319 6.885 1.00 0.00 N ATOM 342 CA GLU A 22 4.033 -1.590 7.076 1.00 0.00 C ATOM 343 C GLU A 22 5.016 -1.830 5.937 1.00 0.00 C ATOM 344 O GLU A 22 6.182 -2.089 6.163 1.00 0.00 O ATOM 345 CB GLU A 22 3.034 -2.725 7.148 1.00 0.00 C ATOM 346 CG GLU A 22 2.069 -2.502 8.322 1.00 0.00 C ATOM 347 CD GLU A 22 0.668 -3.091 8.041 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.594 -4.130 7.400 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.269 -2.455 8.494 1.00 0.00 O ATOM 0 H GLU A 22 2.288 -0.428 6.702 1.00 0.00 H new ATOM 0 HA GLU A 22 4.609 -1.532 7.999 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.475 -2.788 6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.557 -3.673 7.271 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.481 -2.960 9.221 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.980 -1.434 8.520 1.00 0.00 H new ATOM 356 N ASP A 23 4.525 -1.733 4.732 1.00 0.00 N ATOM 357 CA ASP A 23 5.409 -1.951 3.559 1.00 0.00 C ATOM 358 C ASP A 23 6.552 -0.951 3.492 1.00 0.00 C ATOM 359 O ASP A 23 7.618 -1.321 3.041 1.00 0.00 O ATOM 360 CB ASP A 23 4.586 -1.858 2.281 1.00 0.00 C ATOM 361 CG ASP A 23 5.079 -2.912 1.274 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.173 -2.708 0.765 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.337 -3.858 1.072 1.00 0.00 O ATOM 0 H ASP A 23 3.554 -1.513 4.512 1.00 0.00 H new ATOM 0 HA ASP A 23 5.849 -2.943 3.666 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.531 -2.018 2.503 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.674 -0.860 1.851 1.00 0.00 H new ATOM 368 N VAL A 24 6.323 0.270 3.924 1.00 0.00 N ATOM 369 CA VAL A 24 7.430 1.271 3.874 1.00 0.00 C ATOM 370 C VAL A 24 8.628 0.683 4.620 1.00 0.00 C ATOM 371 O VAL A 24 9.759 0.791 4.187 1.00 0.00 O ATOM 372 CB VAL A 24 6.959 2.619 4.521 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.543 2.962 4.036 1.00 0.00 C ATOM 374 CG2 VAL A 24 7.039 2.731 6.066 1.00 0.00 C ATOM 0 H VAL A 24 5.437 0.607 4.300 1.00 0.00 H new ATOM 0 HA VAL A 24 7.715 1.486 2.844 1.00 0.00 H new ATOM 0 HB VAL A 24 7.694 3.346 4.176 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.221 3.900 4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.545 3.065 2.951 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.857 2.165 4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.683 3.713 6.379 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.418 1.959 6.519 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.072 2.600 6.387 1.00 0.00 H new ATOM 384 N GLY A 25 8.308 0.070 5.731 1.00 0.00 N ATOM 385 CA GLY A 25 9.344 -0.572 6.580 1.00 0.00 C ATOM 386 C GLY A 25 9.875 -1.801 5.827 1.00 0.00 C ATOM 387 O GLY A 25 11.069 -1.986 5.695 1.00 0.00 O ATOM 0 H GLY A 25 7.356 -0.011 6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.154 0.127 6.788 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.922 -0.866 7.541 1.00 0.00 H new ATOM 391 N SER A 26 8.948 -2.602 5.354 1.00 0.00 N ATOM 392 CA SER A 26 9.283 -3.842 4.596 1.00 0.00 C ATOM 393 C SER A 26 9.642 -3.572 3.120 1.00 0.00 C ATOM 394 O SER A 26 9.498 -4.446 2.286 1.00 0.00 O ATOM 395 CB SER A 26 8.066 -4.790 4.691 1.00 0.00 C ATOM 396 OG SER A 26 8.590 -6.072 4.370 1.00 0.00 O ATOM 0 H SER A 26 7.948 -2.439 5.468 1.00 0.00 H new ATOM 0 HA SER A 26 10.173 -4.291 5.038 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.630 -4.778 5.690 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.279 -4.497 3.996 1.00 0.00 H new ATOM 0 HG SER A 26 9.088 -6.020 3.527 1.00 0.00 H new