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= -0.245 K(o=-0.24,f=-2) USER MOD Single : A 28 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.0015) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.885 -2.951 -2.600 1.00 0.00 N ATOM 290 CA LEU A 20 -4.278 -2.513 -3.849 1.00 0.00 C ATOM 291 C LEU A 20 -3.115 -1.571 -3.561 1.00 0.00 C ATOM 292 O LEU A 20 -2.174 -1.463 -4.349 1.00 0.00 O ATOM 293 CB LEU A 20 -5.314 -1.829 -4.745 1.00 0.00 C ATOM 294 CG LEU A 20 -5.568 -2.526 -6.082 1.00 0.00 C ATOM 295 CD1 LEU A 20 -6.619 -3.614 -5.926 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.995 -1.517 -7.136 1.00 0.00 C ATOM 0 HA LEU A 20 -3.900 -3.388 -4.377 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.256 -1.763 -4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.987 -0.808 -4.940 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.639 -2.992 -6.409 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.786 -4.099 -6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.274 -4.353 -5.203 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.551 -3.172 -5.576 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.171 -2.031 -8.081 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.912 -1.022 -6.815 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.208 -0.774 -7.268 1.00 0.00 H new ATOM 308 N ARG A 21 -3.183 -0.901 -2.411 1.00 0.00 N ATOM 309 CA ARG A 21 -2.137 0.016 -2.000 1.00 0.00 C ATOM 310 C ARG A 21 -0.982 -0.747 -1.369 1.00 0.00 C ATOM 311 O ARG A 21 0.177 -0.351 -1.489 1.00 0.00 O ATOM 312 CB ARG A 21 -2.689 1.053 -1.017 1.00 0.00 C ATOM 313 CG ARG A 21 -2.294 2.482 -1.355 1.00 0.00 C ATOM 314 CD ARG A 21 -3.129 3.036 -2.498 1.00 0.00 C ATOM 315 NE ARG A 21 -2.409 3.005 -3.768 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.767 3.708 -4.841 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.832 4.497 -4.800 1.00 0.00 N ATOM 318 NH2 ARG A 21 -2.056 3.622 -5.957 1.00 0.00 N ATOM 0 H ARG A 21 -3.956 -0.981 -1.751 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.769 0.538 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.776 0.980 -0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.336 0.815 -0.014 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.417 3.112 -0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.239 2.514 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.048 2.458 -2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.419 4.062 -2.271 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.583 2.410 -3.837 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.382 4.568 -3.944 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.102 5.033 -5.625 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.235 3.018 -5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.330 4.160 -6.779 1.00 0.00 H new ATOM 332 N ASP A 22 -1.307 -1.849 -0.703 1.00 0.00 N ATOM 333 CA ASP A 22 -0.293 -2.674 -0.062 1.00 0.00 C ATOM 334 C ASP A 22 0.552 -3.376 -1.111 1.00 0.00 C ATOM 335 O ASP A 22 1.742 -3.615 -0.912 1.00 0.00 O ATOM 336 CB ASP A 22 -0.939 -3.694 0.878 1.00 0.00 C ATOM 337 CG ASP A 22 -0.601 -3.434 2.333 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.825 -2.298 2.801 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.112 -4.366 3.005 1.00 0.00 O ATOM 0 H ASP A 22 -2.262 -2.190 -0.594 1.00 0.00 H new ATOM 0 HA ASP A 22 0.353 -2.028 0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.021 -3.669 0.749 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.609 -4.696 0.605 1.00 0.00 H new ATOM 344 N TYR A 23 -0.062 -3.684 -2.240 1.00 0.00 N ATOM 345 CA TYR A 23 0.651 -4.329 -3.326 1.00 0.00 C ATOM 346 C TYR A 23 1.698 -3.374 -3.882 1.00 0.00 C ATOM 347 O TYR A 23 2.682 -3.794 -4.491 1.00 0.00 O ATOM 348 CB TYR A 23 -0.319 -4.763 -4.426 1.00 0.00 C ATOM 349 CG TYR A 23 0.351 -5.448 -5.596 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.387 -6.352 -5.397 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.052 -5.189 -6.899 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.002 -6.980 -6.463 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.557 -5.813 -7.972 1.00 0.00 C ATOM 354 CZ TYR A 23 1.584 -6.706 -7.749 1.00 0.00 C ATOM 355 OH TYR A 23 2.192 -7.328 -8.815 1.00 0.00 O ATOM 0 H TYR A 23 -1.047 -3.499 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 23 1.147 -5.222 -2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.060 -5.438 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.857 -3.887 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.717 -6.568 -4.392 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.854 -4.489 -7.077 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.805 -7.681 -6.291 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.230 -5.602 -8.980 1.00 0.00 H new ATOM 0 HH TYR A 23 1.778 -7.025 -9.650 1.00 0.00 H new ATOM 365 N LEU A 24 1.482 -2.082 -3.646 1.00 0.00 N ATOM 366 CA LEU A 24 2.402 -1.057 -4.093 1.00 0.00 C ATOM 367 C LEU A 24 3.473 -0.815 -3.038 1.00 0.00 C ATOM 368 O LEU A 24 4.602 -0.448 -3.358 1.00 0.00 O ATOM 369 CB LEU A 24 1.650 0.243 -4.395 1.00 0.00 C ATOM 370 CG LEU A 24 2.080 0.959 -5.677 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.333 2.275 -5.832 1.00 0.00 C ATOM 372 CD2 LEU A 24 3.582 1.195 -5.679 1.00 0.00 C ATOM 0 H LEU A 24 0.669 -1.725 -3.143 1.00 0.00 H new ATOM 0 HA LEU A 24 2.884 -1.398 -5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.585 0.021 -4.461 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.782 0.925 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 24 1.831 0.321 -6.525 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.653 2.769 -6.750 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.261 2.082 -5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.549 2.919 -4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.869 1.705 -6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.855 1.811 -4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.101 0.238 -5.618 1.00 0.00 H new ATOM 384 N ARG A 25 3.112 -1.034 -1.778 1.00 0.00 N ATOM 385 CA ARG A 25 4.043 -0.847 -0.680 1.00 0.00 C ATOM 386 C ARG A 25 4.916 -2.085 -0.493 1.00 0.00 C ATOM 387 O ARG A 25 6.011 -2.006 0.064 1.00 0.00 O ATOM 388 CB ARG A 25 3.295 -0.510 0.617 1.00 0.00 C ATOM 389 CG ARG A 25 2.723 -1.719 1.340 1.00 0.00 C ATOM 390 CD ARG A 25 3.673 -2.230 2.412 1.00 0.00 C ATOM 391 NE ARG A 25 3.474 -1.548 3.688 1.00 0.00 N ATOM 392 CZ ARG A 25 3.830 -2.059 4.866 1.00 0.00 C ATOM 393 NH1 ARG A 25 4.407 -3.253 4.934 1.00 0.00 N ATOM 394 NH2 ARG A 25 3.609 -1.374 5.979 1.00 0.00 N ATOM 0 H ARG A 25 2.181 -1.341 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 25 4.692 -0.007 -0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.975 0.013 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.482 0.179 0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.769 -1.454 1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.524 -2.513 0.621 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.525 -3.302 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.702 -2.089 2.082 1.00 0.00 H new ATOM 0 HE ARG A 25 3.037 -0.626 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.580 -3.785 4.081 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.677 -3.638 5.839 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.167 -0.456 5.934 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.881 -1.765 6.881 1.00 0.00 H new ATOM 408 N GLN A 26 4.426 -3.228 -0.966 1.00 0.00 N ATOM 409 CA GLN A 26 5.164 -4.475 -0.854 1.00 0.00 C ATOM 410 C GLN A 26 6.009 -4.721 -2.097 1.00 0.00 C ATOM 411 O GLN A 26 7.019 -5.423 -2.042 1.00 0.00 O ATOM 412 CB GLN A 26 4.205 -5.645 -0.620 1.00 0.00 C ATOM 413 CG GLN A 26 4.588 -6.516 0.564 1.00 0.00 C ATOM 414 CD GLN A 26 3.798 -6.178 1.814 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.309 -5.536 2.732 1.00 0.00 O ATOM 416 NE2 GLN A 26 2.544 -6.610 1.855 1.00 0.00 N ATOM 0 H GLN A 26 3.521 -3.313 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 26 5.834 -4.397 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.200 -5.254 -0.463 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.171 -6.261 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.426 -7.563 0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.652 -6.399 0.768 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.161 -7.139 1.071 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.963 -6.413 2.670 1.00 0.00 H new ATOM 425 N ILE A 27 5.602 -4.128 -3.212 1.00 0.00 N ATOM 426 CA ILE A 27 6.337 -4.275 -4.461 1.00 0.00 C ATOM 427 C ILE A 27 7.790 -3.868 -4.261 1.00 0.00 C ATOM 428 O ILE A 27 8.711 -4.516 -4.762 1.00 0.00 O ATOM 429 CB ILE A 27 5.697 -3.432 -5.591 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.695 -4.217 -6.906 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.408 -2.092 -5.764 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.313 -4.401 -7.495 1.00 0.00 C ATOM 0 H ILE A 27 4.769 -3.542 -3.277 1.00 0.00 H new ATOM 0 HA ILE A 27 6.295 -5.323 -4.758 1.00 0.00 H new ATOM 0 HB ILE A 27 4.666 -3.221 -5.307 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.324 -3.700 -7.630 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.143 -5.196 -6.737 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.931 -1.528 -6.566 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.347 -1.525 -4.835 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.455 -2.265 -6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.386 -4.965 -8.425 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.686 -4.945 -6.789 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.870 -3.425 -7.696 1.00 0.00 H new ATOM 444 N ASN A 28 7.980 -2.788 -3.512 1.00 0.00 N ATOM 445 CA ASN A 28 9.308 -2.280 -3.222 1.00 0.00 C ATOM 446 C ASN A 28 9.992 -3.125 -2.155 1.00 0.00 C ATOM 447 O ASN A 28 11.220 -3.179 -2.092 1.00 0.00 O ATOM 448 CB ASN A 28 9.235 -0.820 -2.770 1.00 0.00 C ATOM 449 CG ASN A 28 10.577 -0.119 -2.857 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.066 0.434 -1.874 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.179 -0.139 -4.042 1.00 0.00 N ATOM 0 H ASN A 28 7.223 -2.247 -3.094 1.00 0.00 H new ATOM 0 HA ASN A 28 9.898 -2.337 -4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.510 -0.288 -3.386 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.873 -0.778 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.084 0.317 -4.162 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.736 -0.610 -4.831 1.00 0.00 H new ATOM 458 N GLU A 29 9.199 -3.797 -1.319 1.00 0.00 N ATOM 459 CA GLU A 29 9.754 -4.642 -0.276 1.00 0.00 C ATOM 460 C GLU A 29 9.940 -6.068 -0.775 1.00 0.00 C ATOM 461 O GLU A 29 9.923 -7.025 -0.003 1.00 0.00 O ATOM 462 CB GLU A 29 8.868 -4.621 0.972 1.00 0.00 C ATOM 463 CG GLU A 29 9.651 -4.527 2.271 1.00 0.00 C ATOM 464 CD GLU A 29 10.140 -3.122 2.555 1.00 0.00 C ATOM 465 OE1 GLU A 29 9.342 -2.306 3.064 1.00 0.00 O ATOM 466 OE2 GLU A 29 11.322 -2.835 2.269 1.00 0.00 O ATOM 0 H GLU A 29 8.180 -3.769 -1.348 1.00 0.00 H new ATOM 0 HA GLU A 29 10.732 -4.244 -0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.184 -3.775 0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.258 -5.524 0.990 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.022 -4.862 3.095 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.505 -5.203 2.226 1.00 0.00 H new ATOM 473 N TYR A 30 10.139 -6.185 -2.078 1.00 0.00 N ATOM 474 CA TYR A 30 10.356 -7.462 -2.724 1.00 0.00 C ATOM 475 C TYR A 30 11.621 -7.404 -3.569 1.00 0.00 C ATOM 476 O TYR A 30 12.362 -8.380 -3.675 1.00 0.00 O ATOM 477 CB TYR A 30 9.154 -7.845 -3.588 1.00 0.00 C ATOM 478 CG TYR A 30 8.846 -9.325 -3.577 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.161 -9.903 -2.516 1.00 0.00 C ATOM 480 CD2 TYR A 30 9.244 -10.144 -4.626 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.880 -11.256 -2.502 1.00 0.00 C ATOM 482 CE2 TYR A 30 8.965 -11.498 -4.618 1.00 0.00 C ATOM 483 CZ TYR A 30 8.283 -12.049 -3.555 1.00 0.00 C ATOM 484 OH TYR A 30 8.004 -13.396 -3.545 1.00 0.00 O ATOM 0 H TYR A 30 10.154 -5.390 -2.717 1.00 0.00 H new ATOM 0 HA TYR A 30 10.476 -8.226 -1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.278 -7.298 -3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.340 -7.529 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.843 -9.285 -1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 30 9.780 -9.716 -5.461 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.347 -11.690 -1.669 1.00 0.00 H new ATOM 0 HE2 TYR A 30 9.280 -12.121 -5.442 1.00 0.00 H new ATOM 0 HH TYR A 30 8.356 -13.809 -4.361 1.00 0.00 H new ATOM 494 N PHE A 31 11.862 -6.237 -4.153 1.00 0.00 N ATOM 495 CA PHE A 31 13.034 -6.018 -4.977 1.00 0.00 C ATOM 496 C PHE A 31 14.133 -5.313 -4.182 1.00 0.00 C ATOM 497 O PHE A 31 15.274 -5.227 -4.631 1.00 0.00 O ATOM 498 CB PHE A 31 12.672 -5.194 -6.213 1.00 0.00 C ATOM 499 CG PHE A 31 12.068 -6.008 -7.322 1.00 0.00 C ATOM 500 CD1 PHE A 31 10.854 -6.651 -7.143 1.00 0.00 C ATOM 501 CD2 PHE A 31 12.715 -6.131 -8.540 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.296 -7.403 -8.161 1.00 0.00 C ATOM 503 CE2 PHE A 31 12.162 -6.881 -9.561 1.00 0.00 C ATOM 504 CZ PHE A 31 10.952 -7.516 -9.370 1.00 0.00 C ATOM 0 H PHE A 31 11.253 -5.424 -4.067 1.00 0.00 H new ATOM 0 HA PHE A 31 13.408 -6.990 -5.298 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.971 -4.411 -5.925 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.569 -4.698 -6.584 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.338 -6.564 -6.198 1.00 0.00 H new ATOM 0 HD2 PHE A 31 13.662 -5.635 -8.694 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.349 -7.900 -8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.676 -6.970 -10.507 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.518 -8.102 -10.167 1.00 0.00 H new