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+ -166:sc=-0.00052 (180deg=-0.0881) USER MOD Single : A 26 SER OG : rot 78:sc= 0.342 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.379 -0.518 1.538 1.00 0.00 N ATOM 235 CA LYS A 16 -3.942 -0.264 1.226 1.00 0.00 C ATOM 236 C LYS A 16 -3.201 0.396 2.401 1.00 0.00 C ATOM 237 O LYS A 16 -1.991 0.318 2.496 1.00 0.00 O ATOM 238 CB LYS A 16 -3.874 0.642 -0.021 1.00 0.00 C ATOM 239 CG LYS A 16 -4.198 -0.167 -1.305 1.00 0.00 C ATOM 240 CD LYS A 16 -5.718 -0.469 -1.397 1.00 0.00 C ATOM 241 CE LYS A 16 -6.098 -0.795 -2.850 1.00 0.00 C ATOM 242 NZ LYS A 16 -6.165 0.458 -3.655 1.00 0.00 N ATOM 0 HA LYS A 16 -3.449 -1.218 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.580 1.466 0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.880 1.082 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.880 0.394 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.636 -1.101 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.971 -1.308 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.290 0.390 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.364 -1.475 -3.282 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.061 -1.306 -2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.645 0.266 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.695 1.181 -3.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.202 0.802 -3.842 1.00 0.00 H new ATOM 256 N LEU A 17 -3.964 1.027 3.260 1.00 0.00 N ATOM 257 CA LEU A 17 -3.392 1.720 4.459 1.00 0.00 C ATOM 258 C LEU A 17 -2.394 0.841 5.234 1.00 0.00 C ATOM 259 O LEU A 17 -1.444 1.347 5.802 1.00 0.00 O ATOM 260 CB LEU A 17 -4.560 2.139 5.387 1.00 0.00 C ATOM 261 CG LEU A 17 -5.367 0.892 5.882 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.009 0.577 7.351 1.00 0.00 C ATOM 263 CD2 LEU A 17 -6.872 1.180 5.788 1.00 0.00 C ATOM 0 H LEU A 17 -4.979 1.093 3.180 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.836 2.592 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.168 2.685 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.226 2.818 4.854 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.112 0.038 5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.576 -0.292 7.685 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.942 0.366 7.428 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.256 1.434 7.977 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.431 0.310 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.118 2.040 6.411 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.137 1.395 4.753 1.00 0.00 H new ATOM 275 N VAL A 18 -2.636 -0.448 5.228 1.00 0.00 N ATOM 276 CA VAL A 18 -1.744 -1.398 5.940 1.00 0.00 C ATOM 277 C VAL A 18 -0.337 -1.345 5.326 1.00 0.00 C ATOM 278 O VAL A 18 0.629 -1.058 6.002 1.00 0.00 O ATOM 279 CB VAL A 18 -2.387 -2.820 5.827 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.773 -2.779 6.489 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.568 -3.274 4.359 1.00 0.00 C ATOM 0 H VAL A 18 -3.427 -0.882 4.751 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.638 -1.138 6.993 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.718 -3.527 6.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.238 -3.762 6.420 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.667 -2.500 7.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.398 -2.046 5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.018 -4.267 4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.217 -2.570 3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.597 -3.305 3.865 1.00 0.00 H new ATOM 291 N PHE A 19 -0.256 -1.609 4.049 1.00 0.00 N ATOM 292 CA PHE A 19 1.052 -1.592 3.332 1.00 0.00 C ATOM 293 C PHE A 19 1.699 -0.205 3.416 1.00 0.00 C ATOM 294 O PHE A 19 2.887 -0.072 3.642 1.00 0.00 O ATOM 295 CB PHE A 19 0.812 -1.979 1.860 1.00 0.00 C ATOM 296 CG PHE A 19 -0.048 -3.253 1.791 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.416 -4.448 2.312 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.301 -3.218 1.206 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.360 -5.588 2.249 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.077 -4.356 1.143 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.607 -5.542 1.665 1.00 0.00 C ATOM 0 H PHE A 19 -1.057 -1.840 3.462 1.00 0.00 H new ATOM 0 HA PHE A 19 1.731 -2.306 3.799 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.313 -1.163 1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.765 -2.145 1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.393 -4.489 2.771 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.675 -2.292 0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.011 -6.516 2.658 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.054 -4.318 0.684 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.215 -6.433 1.616 1.00 0.00 H new ATOM 311 N PHE A 20 0.874 0.793 3.228 1.00 0.00 N ATOM 312 CA PHE A 20 1.337 2.213 3.275 1.00 0.00 C ATOM 313 C PHE A 20 2.159 2.575 4.527 1.00 0.00 C ATOM 314 O PHE A 20 2.780 3.621 4.545 1.00 0.00 O ATOM 315 CB PHE A 20 0.095 3.133 3.188 1.00 0.00 C ATOM 316 CG PHE A 20 -0.127 3.590 1.735 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.836 4.341 1.079 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.290 3.260 1.061 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.639 4.752 -0.222 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.486 3.670 -0.241 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.522 4.417 -0.884 1.00 0.00 C ATOM 0 H PHE A 20 -0.122 0.681 3.040 1.00 0.00 H new ATOM 0 HA PHE A 20 2.011 2.354 2.430 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.786 2.602 3.549 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.230 4.001 3.833 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.749 4.606 1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.050 2.677 1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.396 5.337 -0.723 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.397 3.405 -0.758 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.676 4.739 -1.903 1.00 0.00 H new ATOM 331 N ALA A 21 2.145 1.724 5.526 1.00 0.00 N ATOM 332 CA ALA A 21 2.912 1.987 6.773 1.00 0.00 C ATOM 333 C ALA A 21 3.819 0.808 7.110 1.00 0.00 C ATOM 334 O ALA A 21 4.960 0.994 7.491 1.00 0.00 O ATOM 335 CB ALA A 21 1.920 2.239 7.918 1.00 0.00 C ATOM 0 H ALA A 21 1.625 0.847 5.524 1.00 0.00 H new ATOM 0 HA ALA A 21 3.544 2.863 6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.469 2.433 8.839 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.298 3.101 7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.287 1.361 8.051 1.00 0.00 H new ATOM 341 N GLU A 22 3.298 -0.377 6.965 1.00 0.00 N ATOM 342 CA GLU A 22 4.102 -1.584 7.260 1.00 0.00 C ATOM 343 C GLU A 22 5.063 -1.842 6.113 1.00 0.00 C ATOM 344 O GLU A 22 6.248 -1.996 6.320 1.00 0.00 O ATOM 345 CB GLU A 22 3.180 -2.762 7.427 1.00 0.00 C ATOM 346 CG GLU A 22 2.284 -2.551 8.630 1.00 0.00 C ATOM 347 CD GLU A 22 1.117 -3.554 8.587 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.221 -3.300 7.801 1.00 0.00 O ATOM 349 OE2 GLU A 22 1.185 -4.514 9.336 1.00 0.00 O ATOM 0 H GLU A 22 2.344 -0.558 6.653 1.00 0.00 H new ATOM 0 HA GLU A 22 4.671 -1.435 8.178 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.574 -2.890 6.530 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.762 -3.675 7.552 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.855 -2.682 9.549 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.900 -1.531 8.636 1.00 0.00 H new ATOM 356 N ASP A 23 4.529 -1.880 4.921 1.00 0.00 N ATOM 357 CA ASP A 23 5.398 -2.130 3.743 1.00 0.00 C ATOM 358 C ASP A 23 6.421 -1.030 3.531 1.00 0.00 C ATOM 359 O ASP A 23 7.545 -1.353 3.206 1.00 0.00 O ATOM 360 CB ASP A 23 4.538 -2.266 2.489 1.00 0.00 C ATOM 361 CG ASP A 23 5.080 -3.429 1.644 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.069 -3.190 0.967 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.479 -4.488 1.727 1.00 0.00 O ATOM 0 H ASP A 23 3.538 -1.750 4.717 1.00 0.00 H new ATOM 0 HA ASP A 23 5.943 -3.054 3.936 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.499 -2.449 2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.558 -1.340 1.915 1.00 0.00 H new ATOM 368 N VAL A 24 6.046 0.216 3.712 1.00 0.00 N ATOM 369 CA VAL A 24 7.053 1.301 3.506 1.00 0.00 C ATOM 370 C VAL A 24 8.232 1.020 4.442 1.00 0.00 C ATOM 371 O VAL A 24 9.380 1.247 4.113 1.00 0.00 O ATOM 372 CB VAL A 24 6.417 2.665 3.830 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.280 2.902 2.837 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.848 2.723 5.245 1.00 0.00 C ATOM 0 H VAL A 24 5.112 0.521 3.986 1.00 0.00 H new ATOM 0 HA VAL A 24 7.395 1.326 2.471 1.00 0.00 H new ATOM 0 HB VAL A 24 7.192 3.428 3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.811 3.864 3.044 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.678 2.903 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.540 2.108 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.412 3.706 5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.079 1.959 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.646 2.546 5.966 1.00 0.00 H new ATOM 384 N GLY A 25 7.861 0.527 5.596 1.00 0.00 N ATOM 385 CA GLY A 25 8.860 0.175 6.639 1.00 0.00 C ATOM 386 C GLY A 25 9.719 -0.997 6.127 1.00 0.00 C ATOM 387 O GLY A 25 10.932 -0.939 6.166 1.00 0.00 O ATOM 0 H GLY A 25 6.891 0.352 5.860 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.490 1.035 6.864 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.357 -0.102 7.565 1.00 0.00 H new ATOM 391 N SER A 26 9.043 -2.022 5.662 1.00 0.00 N ATOM 392 CA SER A 26 9.712 -3.248 5.123 1.00 0.00 C ATOM 393 C SER A 26 10.764 -2.909 4.055 1.00 0.00 C ATOM 394 O SER A 26 11.915 -3.282 4.176 1.00 0.00 O ATOM 395 CB SER A 26 8.630 -4.168 4.522 1.00 0.00 C ATOM 396 OG SER A 26 7.721 -4.382 5.593 1.00 0.00 O ATOM 0 H SER A 26 8.024 -2.059 5.634 1.00 0.00 H new ATOM 0 HA SER A 26 10.235 -3.747 5.939 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.138 -3.700 3.669 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.057 -5.106 4.168 1.00 0.00 H new ATOM 0 HG SER A 26 7.142 -3.597 5.693 1.00 0.00 H new