USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.912 0.816 3.171 1.00 0.00 N ATOM 267 CA TYR A 20 -5.696 0.037 2.202 1.00 0.00 C ATOM 268 C TYR A 20 -4.876 -1.103 1.591 1.00 0.00 C ATOM 269 O TYR A 20 -5.264 -2.259 1.651 1.00 0.00 O ATOM 270 CB TYR A 20 -6.194 0.982 1.104 1.00 0.00 C ATOM 271 CG TYR A 20 -7.000 0.313 0.023 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.368 0.062 0.228 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.381 -0.054 -1.186 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.138 -0.531 -0.793 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.146 -0.649 -2.208 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.526 -0.867 -2.021 1.00 0.00 C ATOM 277 OH TYR A 20 -9.257 -1.409 -3.036 1.00 0.00 O ATOM 0 HA TYR A 20 -6.540 -0.420 2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.801 1.763 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.335 1.473 0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.829 0.324 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.325 0.120 -1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.189 -0.727 -0.637 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.675 -0.938 -3.136 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.674 -1.576 -3.806 1.00 0.00 H new ATOM 287 N ALA A 21 -3.708 -0.774 1.044 1.00 0.00 N ATOM 288 CA ALA A 21 -2.744 -1.719 0.507 1.00 0.00 C ATOM 289 C ALA A 21 -2.334 -2.754 1.563 1.00 0.00 C ATOM 290 O ALA A 21 -2.099 -3.894 1.200 1.00 0.00 O ATOM 291 CB ALA A 21 -1.530 -0.951 -0.040 1.00 0.00 C ATOM 0 H ALA A 21 -3.400 0.195 0.962 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.203 -2.274 -0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.804 -1.657 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.854 -0.273 -0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.069 -0.378 0.765 1.00 0.00 H new ATOM 297 N ALA A 22 -2.305 -2.374 2.853 1.00 0.00 N ATOM 298 CA ALA A 22 -2.044 -3.264 3.984 1.00 0.00 C ATOM 299 C ALA A 22 -3.224 -4.204 4.249 1.00 0.00 C ATOM 300 O ALA A 22 -3.000 -5.399 4.335 1.00 0.00 O ATOM 301 CB ALA A 22 -1.717 -2.481 5.260 1.00 0.00 C ATOM 0 H ALA A 22 -2.468 -1.409 3.139 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.175 -3.862 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.530 -3.178 6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.830 -1.869 5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.558 -1.838 5.518 1.00 0.00 H new ATOM 307 N ASP A 23 -4.449 -3.676 4.364 1.00 0.00 N ATOM 308 CA ASP A 23 -5.668 -4.470 4.501 1.00 0.00 C ATOM 309 C ASP A 23 -5.739 -5.517 3.378 1.00 0.00 C ATOM 310 O ASP A 23 -5.888 -6.707 3.655 1.00 0.00 O ATOM 311 CB ASP A 23 -6.899 -3.547 4.498 1.00 0.00 C ATOM 312 CG ASP A 23 -8.216 -4.280 4.786 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.764 -4.873 3.826 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.672 -4.188 5.955 1.00 0.00 O ATOM 0 H ASP A 23 -4.619 -2.670 4.364 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.654 -5.002 5.452 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.758 -2.764 5.243 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.971 -3.055 3.528 1.00 0.00 H new ATOM 319 N LEU A 24 -5.501 -5.083 2.133 1.00 0.00 N ATOM 320 CA LEU A 24 -5.492 -6.000 0.991 1.00 0.00 C ATOM 321 C LEU A 24 -4.332 -7.002 1.084 1.00 0.00 C ATOM 322 O LEU A 24 -4.553 -8.183 0.837 1.00 0.00 O ATOM 323 CB LEU A 24 -5.496 -5.216 -0.333 1.00 0.00 C ATOM 324 CG LEU A 24 -6.749 -4.340 -0.590 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.961 -4.210 -2.097 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.052 -4.855 0.030 1.00 0.00 C ATOM 0 H LEU A 24 -5.314 -4.109 1.894 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.407 -6.592 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.615 -4.574 -0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.396 -5.925 -1.155 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.538 -3.387 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.840 -3.595 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.086 -3.743 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.108 -5.199 -2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.865 -4.169 -0.210 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.280 -5.843 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.939 -4.920 1.112 1.00 0.00 H new ATOM 338 N ARG A 25 -3.131 -6.575 1.507 1.00 0.00 N ATOM 339 CA ARG A 25 -1.979 -7.454 1.785 1.00 0.00 C ATOM 340 C ARG A 25 -2.261 -8.481 2.881 1.00 0.00 C ATOM 341 O ARG A 25 -1.761 -9.598 2.793 1.00 0.00 O ATOM 342 CB ARG A 25 -0.761 -6.604 2.182 1.00 0.00 C ATOM 343 CG ARG A 25 0.308 -6.509 1.083 1.00 0.00 C ATOM 344 CD ARG A 25 1.459 -7.504 1.320 1.00 0.00 C ATOM 345 NE ARG A 25 1.442 -8.620 0.366 1.00 0.00 N ATOM 346 CZ ARG A 25 1.941 -8.612 -0.866 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.514 -7.533 -1.362 1.00 0.00 N ATOM 348 NH2 ARG A 25 1.878 -9.683 -1.619 1.00 0.00 N ATOM 0 H ARG A 25 -2.928 -5.589 1.669 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.778 -8.009 0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.098 -5.599 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.310 -7.027 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.149 -6.706 0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.705 -5.495 1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.411 -6.979 1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.393 -7.896 2.335 1.00 0.00 H new ATOM 0 HE ARG A 25 1.004 -9.486 0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.580 -6.686 -0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.891 -7.546 -2.310 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.443 -10.533 -1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.264 -9.666 -2.563 1.00 0.00 H new ATOM 362 N HIS A 26 -3.016 -8.099 3.912 1.00 0.00 N ATOM 363 CA HIS A 26 -3.398 -8.948 5.031 1.00 0.00 C ATOM 364 C HIS A 26 -4.456 -9.967 4.586 1.00 0.00 C ATOM 365 O HIS A 26 -4.249 -11.168 4.754 1.00 0.00 O ATOM 366 CB HIS A 26 -3.898 -8.073 6.192 1.00 0.00 C ATOM 367 CG HIS A 26 -4.025 -8.843 7.480 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.974 -9.317 8.236 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.189 -9.195 8.109 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.501 -9.969 9.287 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.843 -9.910 9.260 1.00 0.00 N ATOM 0 H HIS A 26 -3.390 -7.153 3.989 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.532 -9.510 5.380 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.211 -7.239 6.337 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.866 -7.646 5.930 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.190 -8.963 7.777 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.924 -10.472 10.049 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.484 -10.309 9.945 1.00 0.00 H new ATOM 378 N TYR A 27 -5.532 -9.490 3.953 1.00 0.00 N ATOM 379 CA TYR A 27 -6.561 -10.338 3.342 1.00 0.00 C ATOM 380 C TYR A 27 -5.931 -11.362 2.405 1.00 0.00 C ATOM 381 O TYR A 27 -6.138 -12.556 2.598 1.00 0.00 O ATOM 382 CB TYR A 27 -7.610 -9.495 2.597 1.00 0.00 C ATOM 383 CG TYR A 27 -9.018 -9.650 3.126 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.337 -9.189 4.415 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.019 -10.224 2.317 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.657 -9.256 4.887 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.349 -10.288 2.775 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.671 -9.778 4.057 1.00 0.00 C ATOM 389 OH TYR A 27 -12.970 -9.756 4.468 1.00 0.00 O ATOM 0 H TYR A 27 -5.715 -8.492 3.849 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.070 -10.872 4.144 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.325 -8.445 2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.598 -9.769 1.542 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.561 -8.781 5.046 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.765 -10.616 1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.895 -8.909 5.882 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.118 -10.723 2.154 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.539 -10.154 3.776 1.00 0.00 H new ATOM 399 N ILE A 28 -5.126 -10.941 1.423 1.00 0.00 N ATOM 400 CA ILE A 28 -4.467 -11.869 0.497 1.00 0.00 C ATOM 401 C ILE A 28 -3.655 -12.929 1.240 1.00 0.00 C ATOM 402 O ILE A 28 -3.742 -14.104 0.895 1.00 0.00 O ATOM 403 CB ILE A 28 -3.632 -11.109 -0.556 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.047 -11.527 -1.978 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.104 -11.197 -0.370 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.545 -10.538 -3.044 1.00 0.00 C ATOM 0 H ILE A 28 -4.914 -9.959 1.249 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.244 -12.407 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.864 -10.055 -0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.653 -12.520 -2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.133 -11.596 -2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.608 -10.631 -1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.831 -10.782 0.600 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.791 -12.240 -0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.862 -10.875 -4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.960 -9.549 -2.847 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.457 -10.488 -3.010 1.00 0.00 H new