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= -0.0464 X(o=-0.046,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.988 0.791 3.097 1.00 0.00 N ATOM 267 CA TYR A 20 -5.740 0.054 2.072 1.00 0.00 C ATOM 268 C TYR A 20 -4.917 -1.075 1.451 1.00 0.00 C ATOM 269 O TYR A 20 -5.334 -2.231 1.458 1.00 0.00 O ATOM 270 CB TYR A 20 -6.191 1.040 0.991 1.00 0.00 C ATOM 271 CG TYR A 20 -7.033 0.447 -0.131 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.234 -0.227 0.161 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.613 0.586 -1.470 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.035 -0.726 -0.880 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.414 0.087 -2.516 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.634 -0.551 -2.223 1.00 0.00 C ATOM 277 OH TYR A 20 -9.431 -0.967 -3.246 1.00 0.00 O ATOM 0 HA TYR A 20 -6.604 -0.412 2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.762 1.837 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.306 1.500 0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.540 -0.361 1.188 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.677 1.075 -1.694 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.956 -1.243 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.092 0.194 -3.541 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.997 -0.765 -4.101 1.00 0.00 H new ATOM 287 N ALA A 21 -3.731 -0.738 0.946 1.00 0.00 N ATOM 288 CA ALA A 21 -2.777 -1.687 0.377 1.00 0.00 C ATOM 289 C ALA A 21 -2.426 -2.772 1.402 1.00 0.00 C ATOM 290 O ALA A 21 -2.339 -3.931 1.020 1.00 0.00 O ATOM 291 CB ALA A 21 -1.529 -0.942 -0.116 1.00 0.00 C ATOM 0 H ALA A 21 -3.400 0.226 0.921 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.230 -2.184 -0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.822 -1.656 -0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.815 -0.219 -0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.062 -0.421 0.720 1.00 0.00 H new ATOM 297 N ALA A 22 -2.311 -2.405 2.687 1.00 0.00 N ATOM 298 CA ALA A 22 -2.044 -3.319 3.794 1.00 0.00 C ATOM 299 C ALA A 22 -3.250 -4.199 4.111 1.00 0.00 C ATOM 300 O ALA A 22 -3.060 -5.399 4.253 1.00 0.00 O ATOM 301 CB ALA A 22 -1.616 -2.561 5.054 1.00 0.00 C ATOM 0 H ALA A 22 -2.405 -1.435 2.987 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.225 -3.962 3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.425 -3.271 5.859 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.708 -1.994 4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.410 -1.877 5.354 1.00 0.00 H new ATOM 307 N ASP A 23 -4.467 -3.649 4.198 1.00 0.00 N ATOM 308 CA ASP A 23 -5.707 -4.416 4.356 1.00 0.00 C ATOM 309 C ASP A 23 -5.797 -5.467 3.250 1.00 0.00 C ATOM 310 O ASP A 23 -5.999 -6.646 3.537 1.00 0.00 O ATOM 311 CB ASP A 23 -6.944 -3.491 4.321 1.00 0.00 C ATOM 312 CG ASP A 23 -7.934 -3.756 5.464 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.477 -4.881 5.505 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.162 -2.826 6.271 1.00 0.00 O ATOM 0 H ASP A 23 -4.620 -2.641 4.160 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.691 -4.910 5.328 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.614 -2.453 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.458 -3.619 3.368 1.00 0.00 H new ATOM 319 N LEU A 24 -5.538 -5.067 1.997 1.00 0.00 N ATOM 320 CA LEU A 24 -5.532 -6.011 0.881 1.00 0.00 C ATOM 321 C LEU A 24 -4.394 -7.028 1.022 1.00 0.00 C ATOM 322 O LEU A 24 -4.654 -8.226 0.929 1.00 0.00 O ATOM 323 CB LEU A 24 -5.512 -5.285 -0.475 1.00 0.00 C ATOM 324 CG LEU A 24 -6.761 -4.424 -0.773 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.876 -4.153 -2.280 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.081 -5.044 -0.285 1.00 0.00 C ATOM 0 H LEU A 24 -5.332 -4.103 1.736 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.464 -6.575 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.630 -4.645 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.403 -6.027 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.613 -3.499 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.760 -3.546 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.988 -3.621 -2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.961 -5.099 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.909 -4.379 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.232 -6.008 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.039 -5.185 0.795 1.00 0.00 H new ATOM 338 N ARG A 25 -3.165 -6.587 1.323 1.00 0.00 N ATOM 339 CA ARG A 25 -2.027 -7.466 1.604 1.00 0.00 C ATOM 340 C ARG A 25 -2.268 -8.425 2.769 1.00 0.00 C ATOM 341 O ARG A 25 -1.764 -9.540 2.709 1.00 0.00 O ATOM 342 CB ARG A 25 -0.737 -6.639 1.824 1.00 0.00 C ATOM 343 CG ARG A 25 0.201 -6.704 0.607 1.00 0.00 C ATOM 344 CD ARG A 25 1.404 -7.592 0.924 1.00 0.00 C ATOM 345 NE ARG A 25 1.947 -8.250 -0.279 1.00 0.00 N ATOM 346 CZ ARG A 25 3.144 -8.766 -0.417 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.054 -8.674 0.531 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.465 -9.405 -1.517 1.00 0.00 N ATOM 0 H ARG A 25 -2.933 -5.595 1.378 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.902 -8.093 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.001 -5.601 2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.214 -7.010 2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.336 -7.098 -0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.538 -5.702 0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.184 -6.990 1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.111 -8.351 1.650 1.00 0.00 H new ATOM 0 HE ARG A 25 1.327 -8.310 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.836 -8.191 1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.977 -9.086 0.394 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.782 -9.502 -2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.397 -9.805 -1.621 1.00 0.00 H new ATOM 362 N HIS A 26 -3.051 -8.032 3.774 1.00 0.00 N ATOM 363 CA HIS A 26 -3.425 -8.824 4.941 1.00 0.00 C ATOM 364 C HIS A 26 -4.498 -9.852 4.570 1.00 0.00 C ATOM 365 O HIS A 26 -4.330 -11.041 4.838 1.00 0.00 O ATOM 366 CB HIS A 26 -3.915 -7.873 6.047 1.00 0.00 C ATOM 367 CG HIS A 26 -4.238 -8.570 7.342 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.382 -8.702 8.412 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.413 -9.184 7.670 1.00 0.00 C ATOM 370 CE1 HIS A 26 -4.033 -9.393 9.364 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.269 -9.705 8.961 1.00 0.00 N ATOM 0 H HIS A 26 -3.463 -7.099 3.794 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.561 -9.379 5.307 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.150 -7.119 6.231 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.803 -7.347 5.696 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.292 -9.255 7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.615 -9.660 10.323 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.970 -10.222 9.491 1.00 0.00 H new ATOM 378 N TYR A 27 -5.586 -9.403 3.921 1.00 0.00 N ATOM 379 CA TYR A 27 -6.664 -10.265 3.451 1.00 0.00 C ATOM 380 C TYR A 27 -6.129 -11.333 2.494 1.00 0.00 C ATOM 381 O TYR A 27 -6.436 -12.516 2.656 1.00 0.00 O ATOM 382 CB TYR A 27 -7.754 -9.427 2.769 1.00 0.00 C ATOM 383 CG TYR A 27 -9.196 -9.788 3.104 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.574 -11.118 3.393 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.159 -8.766 3.122 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.920 -11.415 3.693 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.502 -9.063 3.407 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.888 -10.391 3.688 1.00 0.00 C ATOM 389 OH TYR A 27 -13.191 -10.696 3.926 1.00 0.00 O ATOM 0 H TYR A 27 -5.735 -8.416 3.709 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.100 -10.771 4.312 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.594 -8.381 3.030 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.623 -9.509 1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.835 -11.905 3.384 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.866 -7.747 2.916 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.209 -12.429 3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.240 -8.274 3.411 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.730 -9.879 3.888 1.00 0.00 H new ATOM 399 N ILE A 28 -5.298 -10.930 1.521 1.00 0.00 N ATOM 400 CA ILE A 28 -4.647 -11.864 0.610 1.00 0.00 C ATOM 401 C ILE A 28 -3.771 -12.844 1.391 1.00 0.00 C ATOM 402 O ILE A 28 -3.965 -14.035 1.206 1.00 0.00 O ATOM 403 CB ILE A 28 -3.927 -11.134 -0.551 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.445 -11.639 -1.918 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.386 -11.167 -0.499 1.00 0.00 C ATOM 406 CD1 ILE A 28 -4.342 -10.567 -3.011 1.00 0.00 C ATOM 0 H ILE A 28 -5.064 -9.952 1.350 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.406 -12.469 0.114 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.183 -10.082 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.874 -12.517 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.484 -11.953 -1.817 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.981 -10.628 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.043 -10.695 0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.043 -12.201 -0.526 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.718 -10.969 -3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.935 -9.698 -2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.300 -10.271 -3.133 1.00 0.00 H new