USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.0554 K(o=-0.055,f=-1.5) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.395 -2.975 -2.885 1.00 0.00 N ATOM 290 CA LEU A 20 -4.087 -2.070 -3.986 1.00 0.00 C ATOM 291 C LEU A 20 -3.036 -1.049 -3.565 1.00 0.00 C ATOM 292 O LEU A 20 -2.169 -0.672 -4.354 1.00 0.00 O ATOM 293 CB LEU A 20 -5.355 -1.354 -4.458 1.00 0.00 C ATOM 294 CG LEU A 20 -5.456 -1.145 -5.970 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.220 -0.430 -6.493 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.645 -2.476 -6.680 1.00 0.00 C ATOM 0 HA LEU A 20 -3.687 -2.660 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.222 -1.926 -4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.409 -0.382 -3.968 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.326 -0.520 -6.175 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.309 -0.290 -7.570 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.129 0.541 -6.007 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.335 -1.028 -6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.715 -2.308 -7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.795 -3.125 -6.469 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.561 -2.950 -6.326 1.00 0.00 H new ATOM 308 N ARG A 21 -3.120 -0.608 -2.315 1.00 0.00 N ATOM 309 CA ARG A 21 -2.178 0.362 -1.782 1.00 0.00 C ATOM 310 C ARG A 21 -0.968 -0.332 -1.169 1.00 0.00 C ATOM 311 O ARG A 21 0.101 0.264 -1.044 1.00 0.00 O ATOM 312 CB ARG A 21 -2.859 1.259 -0.745 1.00 0.00 C ATOM 313 CG ARG A 21 -2.583 2.740 -0.950 1.00 0.00 C ATOM 314 CD ARG A 21 -2.486 3.475 0.378 1.00 0.00 C ATOM 315 NE ARG A 21 -3.798 3.705 0.975 1.00 0.00 N ATOM 316 CZ ARG A 21 -4.627 4.677 0.596 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.284 5.507 -0.382 1.00 0.00 N ATOM 318 NH2 ARG A 21 -5.801 4.817 1.195 1.00 0.00 N ATOM 0 H ARG A 21 -3.834 -0.910 -1.652 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.832 0.984 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.935 1.090 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.523 0.969 0.251 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.654 2.865 -1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.377 3.180 -1.554 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.871 2.897 1.068 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.984 4.431 0.227 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.098 3.085 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.382 5.402 -0.847 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.922 6.249 -0.668 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.070 4.181 1.946 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.436 5.561 0.905 1.00 0.00 H new ATOM 332 N ASP A 22 -1.134 -1.595 -0.798 1.00 0.00 N ATOM 333 CA ASP A 22 -0.044 -2.355 -0.217 1.00 0.00 C ATOM 334 C ASP A 22 0.873 -2.875 -1.311 1.00 0.00 C ATOM 335 O ASP A 22 2.064 -3.088 -1.090 1.00 0.00 O ATOM 336 CB ASP A 22 -0.576 -3.512 0.630 1.00 0.00 C ATOM 337 CG ASP A 22 -1.349 -3.031 1.843 1.00 0.00 C ATOM 338 OD1 ASP A 22 -2.131 -2.068 1.705 1.00 0.00 O ATOM 339 OD2 ASP A 22 -1.170 -3.619 2.931 1.00 0.00 O ATOM 0 H ASP A 22 -2.010 -2.109 -0.890 1.00 0.00 H new ATOM 0 HA ASP A 22 0.526 -1.694 0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.221 -4.141 0.017 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.258 -4.133 0.957 1.00 0.00 H new ATOM 344 N TYR A 23 0.314 -3.057 -2.501 1.00 0.00 N ATOM 345 CA TYR A 23 1.090 -3.526 -3.633 1.00 0.00 C ATOM 346 C TYR A 23 2.109 -2.470 -4.016 1.00 0.00 C ATOM 347 O TYR A 23 3.226 -2.784 -4.428 1.00 0.00 O ATOM 348 CB TYR A 23 0.181 -3.848 -4.820 1.00 0.00 C ATOM 349 CG TYR A 23 0.593 -5.090 -5.578 1.00 0.00 C ATOM 350 CD1 TYR A 23 0.796 -6.295 -4.916 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.780 -5.057 -6.954 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.175 -7.432 -5.604 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.158 -6.189 -7.649 1.00 0.00 C ATOM 354 CZ TYR A 23 1.354 -7.373 -6.970 1.00 0.00 C ATOM 355 OH TYR A 23 1.732 -8.504 -7.659 1.00 0.00 O ATOM 0 H TYR A 23 -0.671 -2.886 -2.703 1.00 0.00 H new ATOM 0 HA TYR A 23 1.608 -4.443 -3.352 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.841 -3.974 -4.461 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.176 -3.000 -5.504 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.655 -6.344 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.627 -4.131 -7.489 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.330 -8.361 -5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.299 -6.147 -8.719 1.00 0.00 H new ATOM 0 HH TYR A 23 1.814 -8.294 -8.613 1.00 0.00 H new ATOM 365 N LEU A 24 1.721 -1.212 -3.853 1.00 0.00 N ATOM 366 CA LEU A 24 2.603 -0.103 -4.153 1.00 0.00 C ATOM 367 C LEU A 24 3.498 0.196 -2.954 1.00 0.00 C ATOM 368 O LEU A 24 4.560 0.802 -3.094 1.00 0.00 O ATOM 369 CB LEU A 24 1.806 1.142 -4.552 1.00 0.00 C ATOM 370 CG LEU A 24 0.798 1.639 -3.514 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.512 2.365 -2.384 1.00 0.00 C ATOM 372 CD2 LEU A 24 -0.231 2.549 -4.166 1.00 0.00 C ATOM 0 H LEU A 24 0.799 -0.939 -3.514 1.00 0.00 H new ATOM 0 HA LEU A 24 3.230 -0.384 -4.999 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.508 1.948 -4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.272 0.929 -5.478 1.00 0.00 H new ATOM 0 HG LEU A 24 0.279 0.777 -3.095 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.780 2.712 -1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.213 1.685 -1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.056 3.219 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.940 2.894 -3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.272 3.408 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.764 1.999 -4.942 1.00 0.00 H new ATOM 384 N ARG A 25 3.064 -0.245 -1.771 1.00 0.00 N ATOM 385 CA ARG A 25 3.828 -0.036 -0.555 1.00 0.00 C ATOM 386 C ARG A 25 4.797 -1.193 -0.317 1.00 0.00 C ATOM 387 O ARG A 25 5.780 -1.051 0.411 1.00 0.00 O ATOM 388 CB ARG A 25 2.890 0.123 0.645 1.00 0.00 C ATOM 389 CG ARG A 25 3.107 1.413 1.419 1.00 0.00 C ATOM 390 CD ARG A 25 2.290 2.556 0.840 1.00 0.00 C ATOM 391 NE ARG A 25 2.088 3.630 1.807 1.00 0.00 N ATOM 392 CZ ARG A 25 1.194 3.585 2.794 1.00 0.00 C ATOM 393 NH1 ARG A 25 0.418 2.518 2.944 1.00 0.00 N ATOM 394 NH2 ARG A 25 1.077 4.606 3.630 1.00 0.00 N ATOM 0 H ARG A 25 2.187 -0.748 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 25 4.408 0.880 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.858 0.087 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.028 -0.723 1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.834 1.262 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.165 1.675 1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.795 2.952 -0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.322 2.179 0.510 1.00 0.00 H new ATOM 0 HE ARG A 25 2.666 4.466 1.722 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.505 1.730 2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.265 2.487 3.701 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.671 5.427 3.518 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.392 4.571 4.385 1.00 0.00 H new ATOM 408 N GLN A 26 4.513 -2.337 -0.936 1.00 0.00 N ATOM 409 CA GLN A 26 5.355 -3.512 -0.793 1.00 0.00 C ATOM 410 C GLN A 26 6.167 -3.765 -2.061 1.00 0.00 C ATOM 411 O GLN A 26 7.179 -4.466 -2.029 1.00 0.00 O ATOM 412 CB GLN A 26 4.504 -4.740 -0.464 1.00 0.00 C ATOM 413 CG GLN A 26 5.243 -5.790 0.351 1.00 0.00 C ATOM 414 CD GLN A 26 4.307 -6.804 0.979 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.979 -7.824 0.372 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.872 -6.529 2.204 1.00 0.00 N ATOM 0 H GLN A 26 3.703 -2.471 -1.542 1.00 0.00 H new ATOM 0 HA GLN A 26 6.049 -3.329 0.027 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.618 -4.422 0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.157 -5.191 -1.394 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.956 -6.308 -0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.819 -5.298 1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.169 -5.672 2.670 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.241 -7.175 2.678 1.00 0.00 H new ATOM 425 N ILE A 27 5.722 -3.188 -3.173 1.00 0.00 N ATOM 426 CA ILE A 27 6.412 -3.348 -4.448 1.00 0.00 C ATOM 427 C ILE A 27 7.906 -3.059 -4.293 1.00 0.00 C ATOM 428 O ILE A 27 8.744 -3.736 -4.886 1.00 0.00 O ATOM 429 CB ILE A 27 5.794 -2.430 -5.535 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.035 -3.268 -6.566 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.854 -1.576 -6.223 1.00 0.00 C ATOM 432 CD1 ILE A 27 5.928 -4.188 -7.369 1.00 0.00 C ATOM 0 H ILE A 27 4.886 -2.605 -3.217 1.00 0.00 H new ATOM 0 HA ILE A 27 6.290 -4.383 -4.767 1.00 0.00 H new ATOM 0 HB ILE A 27 5.097 -1.754 -5.040 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.280 -3.864 -6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.507 -2.601 -7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.381 -0.947 -6.977 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.350 -0.946 -5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.590 -2.224 -6.700 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.324 -4.752 -8.080 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.668 -3.597 -7.909 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.437 -4.879 -6.697 1.00 0.00 H new ATOM 444 N ASN A 28 8.226 -2.053 -3.486 1.00 0.00 N ATOM 445 CA ASN A 28 9.609 -1.678 -3.248 1.00 0.00 C ATOM 446 C ASN A 28 10.244 -2.588 -2.206 1.00 0.00 C ATOM 447 O ASN A 28 11.457 -2.796 -2.213 1.00 0.00 O ATOM 448 CB ASN A 28 9.700 -0.218 -2.801 1.00 0.00 C ATOM 449 CG ASN A 28 10.992 0.442 -3.238 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.902 -0.220 -3.741 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.082 1.753 -3.050 1.00 0.00 N ATOM 0 H ASN A 28 7.543 -1.484 -2.986 1.00 0.00 H new ATOM 0 HA ASN A 28 10.156 -1.791 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.856 0.337 -3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.619 -0.168 -1.715 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.929 2.251 -3.326 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.305 2.263 -2.630 1.00 0.00 H new ATOM 458 N GLU A 29 9.421 -3.143 -1.319 1.00 0.00 N ATOM 459 CA GLU A 29 9.920 -4.042 -0.293 1.00 0.00 C ATOM 460 C GLU A 29 9.901 -5.481 -0.786 1.00 0.00 C ATOM 461 O GLU A 29 9.823 -6.427 -0.002 1.00 0.00 O ATOM 462 CB GLU A 29 9.108 -3.905 0.996 1.00 0.00 C ATOM 463 CG GLU A 29 9.259 -2.550 1.669 1.00 0.00 C ATOM 464 CD GLU A 29 9.703 -2.661 3.114 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.951 -3.242 3.923 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.805 -2.168 3.437 1.00 0.00 O ATOM 0 H GLU A 29 8.414 -2.985 -1.293 1.00 0.00 H new ATOM 0 HA GLU A 29 10.952 -3.766 -0.075 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.055 -4.075 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.415 -4.684 1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.983 -1.953 1.115 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.308 -2.019 1.625 1.00 0.00 H new ATOM 473 N TYR A 30 9.994 -5.625 -2.097 1.00 0.00 N ATOM 474 CA TYR A 30 10.016 -6.920 -2.742 1.00 0.00 C ATOM 475 C TYR A 30 11.268 -7.044 -3.595 1.00 0.00 C ATOM 476 O TYR A 30 11.849 -8.121 -3.722 1.00 0.00 O ATOM 477 CB TYR A 30 8.766 -7.119 -3.600 1.00 0.00 C ATOM 478 CG TYR A 30 8.363 -8.568 -3.761 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.789 -9.270 -2.709 1.00 0.00 C ATOM 480 CD2 TYR A 30 8.555 -9.233 -4.966 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.419 -10.594 -2.853 1.00 0.00 C ATOM 482 CE2 TYR A 30 8.188 -10.556 -5.119 1.00 0.00 C ATOM 483 CZ TYR A 30 7.619 -11.232 -4.060 1.00 0.00 C ATOM 484 OH TYR A 30 7.252 -12.550 -4.207 1.00 0.00 O ATOM 0 H TYR A 30 10.057 -4.840 -2.745 1.00 0.00 H new ATOM 0 HA TYR A 30 10.026 -7.695 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.938 -6.568 -3.153 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.940 -6.688 -4.586 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.629 -8.773 -1.763 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.999 -8.706 -5.798 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.975 -11.127 -2.025 1.00 0.00 H new ATOM 0 HE2 TYR A 30 8.346 -11.058 -6.062 1.00 0.00 H new ATOM 0 HH TYR A 30 7.460 -12.848 -5.117 1.00 0.00 H new ATOM 494 N PHE A 31 11.687 -5.919 -4.164 1.00 0.00 N ATOM 495 CA PHE A 31 12.875 -5.873 -4.992 1.00 0.00 C ATOM 496 C PHE A 31 14.121 -5.651 -4.137 1.00 0.00 C ATOM 497 O PHE A 31 15.240 -5.905 -4.581 1.00 0.00 O ATOM 498 CB PHE A 31 12.752 -4.769 -6.044 1.00 0.00 C ATOM 499 CG PHE A 31 12.498 -5.286 -7.430 1.00 0.00 C ATOM 500 CD1 PHE A 31 13.545 -5.747 -8.214 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.215 -5.313 -7.950 1.00 0.00 C ATOM 502 CE1 PHE A 31 13.315 -6.225 -9.490 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.978 -5.791 -9.226 1.00 0.00 C ATOM 504 CZ PHE A 31 12.029 -6.246 -9.996 1.00 0.00 C ATOM 0 H PHE A 31 11.213 -5.022 -4.062 1.00 0.00 H new ATOM 0 HA PHE A 31 12.972 -6.832 -5.501 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.941 -4.098 -5.761 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.668 -4.178 -6.048 1.00 0.00 H new ATOM 0 HD1 PHE A 31 14.552 -5.732 -7.823 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.389 -4.956 -7.352 1.00 0.00 H new ATOM 0 HE1 PHE A 31 14.139 -6.582 -10.091 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.972 -5.808 -9.619 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.847 -6.618 -10.993 1.00 0.00 H new