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= -0.0385 X(o=-0.039,f=-0.065) USER MOD Single : A 28 ASN : amide:sc= -0.216 X(o=-0.22,f=-0.02) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.389 -2.926 -3.107 1.00 0.00 N ATOM 290 CA LEU A 20 -4.086 -1.990 -4.184 1.00 0.00 C ATOM 291 C LEU A 20 -3.060 -0.956 -3.728 1.00 0.00 C ATOM 292 O LEU A 20 -2.255 -0.473 -4.523 1.00 0.00 O ATOM 293 CB LEU A 20 -5.364 -1.292 -4.658 1.00 0.00 C ATOM 294 CG LEU A 20 -5.779 -1.609 -6.095 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.789 -1.014 -7.083 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.896 -3.114 -6.296 1.00 0.00 C ATOM 0 HA LEU A 20 -3.663 -2.552 -5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.180 -1.569 -3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.228 -0.215 -4.565 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.755 -1.160 -6.277 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.103 -1.251 -8.100 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.755 0.068 -6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.799 -1.432 -6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.192 -3.322 -7.324 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.934 -3.584 -6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.646 -3.515 -5.614 1.00 0.00 H new ATOM 308 N ARG A 21 -3.097 -0.627 -2.442 1.00 0.00 N ATOM 309 CA ARG A 21 -2.176 0.341 -1.876 1.00 0.00 C ATOM 310 C ARG A 21 -0.989 -0.353 -1.226 1.00 0.00 C ATOM 311 O ARG A 21 0.115 0.192 -1.185 1.00 0.00 O ATOM 312 CB ARG A 21 -2.890 1.232 -0.859 1.00 0.00 C ATOM 313 CG ARG A 21 -2.015 2.346 -0.305 1.00 0.00 C ATOM 314 CD ARG A 21 -2.383 3.699 -0.896 1.00 0.00 C ATOM 315 NE ARG A 21 -1.305 4.253 -1.710 1.00 0.00 N ATOM 316 CZ ARG A 21 -0.219 4.835 -1.204 1.00 0.00 C ATOM 317 NH1 ARG A 21 -0.065 4.938 0.110 1.00 0.00 N ATOM 318 NH2 ARG A 21 0.715 5.313 -2.015 1.00 0.00 N ATOM 0 H ARG A 21 -3.759 -1.020 -1.773 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.805 0.966 -2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.770 1.672 -1.328 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.244 0.615 -0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.117 2.383 0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.969 2.128 -0.520 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.281 3.596 -1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.622 4.393 -0.090 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.388 4.191 -2.725 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.780 4.571 0.738 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.769 5.385 0.492 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.602 5.235 -3.026 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.547 5.759 -1.628 1.00 0.00 H new ATOM 332 N ASP A 22 -1.219 -1.558 -0.726 1.00 0.00 N ATOM 333 CA ASP A 22 -0.163 -2.325 -0.086 1.00 0.00 C ATOM 334 C ASP A 22 0.810 -2.851 -1.124 1.00 0.00 C ATOM 335 O ASP A 22 2.012 -2.943 -0.876 1.00 0.00 O ATOM 336 CB ASP A 22 -0.749 -3.480 0.730 1.00 0.00 C ATOM 337 CG ASP A 22 -0.007 -3.702 2.033 1.00 0.00 C ATOM 338 OD1 ASP A 22 0.200 -2.716 2.774 1.00 0.00 O ATOM 339 OD2 ASP A 22 0.367 -4.860 2.314 1.00 0.00 O ATOM 0 H ASP A 22 -2.126 -2.024 -0.751 1.00 0.00 H new ATOM 0 HA ASP A 22 0.375 -1.665 0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.798 -3.275 0.943 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.717 -4.394 0.136 1.00 0.00 H new ATOM 344 N TYR A 23 0.285 -3.167 -2.297 1.00 0.00 N ATOM 345 CA TYR A 23 1.115 -3.654 -3.386 1.00 0.00 C ATOM 346 C TYR A 23 2.128 -2.588 -3.763 1.00 0.00 C ATOM 347 O TYR A 23 3.251 -2.889 -4.168 1.00 0.00 O ATOM 348 CB TYR A 23 0.257 -4.029 -4.597 1.00 0.00 C ATOM 349 CG TYR A 23 1.059 -4.548 -5.770 1.00 0.00 C ATOM 350 CD1 TYR A 23 2.099 -5.447 -5.580 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.773 -4.138 -7.066 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.835 -5.924 -6.649 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.502 -4.611 -8.140 1.00 0.00 C ATOM 354 CZ TYR A 23 2.532 -5.504 -7.926 1.00 0.00 C ATOM 355 OH TYR A 23 3.260 -5.976 -8.994 1.00 0.00 O ATOM 0 H TYR A 23 -0.708 -3.095 -2.519 1.00 0.00 H new ATOM 0 HA TYR A 23 1.641 -4.551 -3.058 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.467 -4.788 -4.298 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.311 -3.154 -4.914 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.337 -5.780 -4.581 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.032 -3.438 -7.237 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.643 -6.622 -6.484 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.267 -4.284 -9.142 1.00 0.00 H new ATOM 0 HH TYR A 23 2.917 -5.582 -9.823 1.00 0.00 H new ATOM 365 N LEU A 24 1.721 -1.337 -3.601 1.00 0.00 N ATOM 366 CA LEU A 24 2.582 -0.208 -3.892 1.00 0.00 C ATOM 367 C LEU A 24 3.520 0.049 -2.720 1.00 0.00 C ATOM 368 O LEU A 24 4.622 0.573 -2.894 1.00 0.00 O ATOM 369 CB LEU A 24 1.750 1.043 -4.184 1.00 0.00 C ATOM 370 CG LEU A 24 2.530 2.213 -4.783 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.001 1.877 -6.188 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.676 3.472 -4.792 1.00 0.00 C ATOM 0 H LEU A 24 0.792 -1.081 -3.267 1.00 0.00 H new ATOM 0 HA LEU A 24 3.174 -0.443 -4.777 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.945 0.774 -4.868 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.282 1.374 -3.257 1.00 0.00 H new ATOM 0 HG LEU A 24 3.407 2.396 -4.163 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.554 2.722 -6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.649 1.001 -6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.138 1.667 -6.820 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.246 4.296 -5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.781 3.300 -5.390 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.388 3.724 -3.771 1.00 0.00 H new ATOM 384 N ARG A 25 3.076 -0.330 -1.523 1.00 0.00 N ATOM 385 CA ARG A 25 3.871 -0.149 -0.320 1.00 0.00 C ATOM 386 C ARG A 25 4.896 -1.269 -0.173 1.00 0.00 C ATOM 387 O ARG A 25 5.933 -1.095 0.467 1.00 0.00 O ATOM 388 CB ARG A 25 2.964 -0.099 0.912 1.00 0.00 C ATOM 389 CG ARG A 25 3.191 1.127 1.783 1.00 0.00 C ATOM 390 CD ARG A 25 2.820 0.855 3.232 1.00 0.00 C ATOM 391 NE ARG A 25 1.390 1.038 3.476 1.00 0.00 N ATOM 392 CZ ARG A 25 0.778 2.220 3.441 1.00 0.00 C ATOM 393 NH1 ARG A 25 1.465 3.323 3.168 1.00 0.00 N ATOM 394 NH2 ARG A 25 -0.524 2.298 3.678 1.00 0.00 N ATOM 0 H ARG A 25 2.167 -0.765 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 25 4.406 0.797 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.923 -0.117 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.127 -0.995 1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.237 1.428 1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.598 1.959 1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.105 -0.164 3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.387 1.521 3.882 1.00 0.00 H new ATOM 0 HE ARG A 25 0.829 0.212 3.685 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.467 3.267 2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.991 4.226 3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.056 1.453 3.887 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.994 3.203 3.651 1.00 0.00 H new ATOM 408 N GLN A 26 4.598 -2.418 -0.770 1.00 0.00 N ATOM 409 CA GLN A 26 5.486 -3.565 -0.706 1.00 0.00 C ATOM 410 C GLN A 26 6.246 -3.760 -2.017 1.00 0.00 C ATOM 411 O GLN A 26 7.179 -4.560 -2.086 1.00 0.00 O ATOM 412 CB GLN A 26 4.695 -4.831 -0.372 1.00 0.00 C ATOM 413 CG GLN A 26 3.912 -4.734 0.928 1.00 0.00 C ATOM 414 CD GLN A 26 4.802 -4.470 2.126 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.956 -3.330 2.562 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.395 -5.529 2.666 1.00 0.00 N ATOM 0 H GLN A 26 3.744 -2.576 -1.305 1.00 0.00 H new ATOM 0 HA GLN A 26 6.214 -3.374 0.083 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.004 -5.043 -1.188 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.383 -5.674 -0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.175 -3.936 0.845 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.361 -5.661 1.086 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.239 -6.457 2.272 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.006 -5.414 3.475 1.00 0.00 H new ATOM 425 N ILE A 27 5.850 -3.026 -3.054 1.00 0.00 N ATOM 426 CA ILE A 27 6.504 -3.127 -4.356 1.00 0.00 C ATOM 427 C ILE A 27 8.018 -2.997 -4.219 1.00 0.00 C ATOM 428 O ILE A 27 8.776 -3.762 -4.816 1.00 0.00 O ATOM 429 CB ILE A 27 5.960 -2.059 -5.339 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.819 -2.651 -6.744 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.842 -0.813 -5.369 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.403 -2.613 -7.275 1.00 0.00 C ATOM 0 H ILE A 27 5.081 -2.356 -3.018 1.00 0.00 H new ATOM 0 HA ILE A 27 6.278 -4.113 -4.762 1.00 0.00 H new ATOM 0 HB ILE A 27 4.976 -1.754 -4.983 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.470 -2.105 -7.427 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.166 -3.684 -6.731 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.426 -0.089 -6.070 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.882 -0.372 -4.373 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.848 -1.087 -5.685 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.377 -3.048 -8.274 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.751 -3.184 -6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.059 -1.580 -7.320 1.00 0.00 H new ATOM 444 N ASN A 28 8.444 -2.022 -3.430 1.00 0.00 N ATOM 445 CA ASN A 28 9.860 -1.782 -3.209 1.00 0.00 C ATOM 446 C ASN A 28 10.413 -2.708 -2.133 1.00 0.00 C ATOM 447 O ASN A 28 11.609 -3.001 -2.114 1.00 0.00 O ATOM 448 CB ASN A 28 10.103 -0.322 -2.821 1.00 0.00 C ATOM 449 CG ASN A 28 11.447 0.189 -3.303 1.00 0.00 C ATOM 450 OD1 ASN A 28 12.260 0.669 -2.513 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.687 0.088 -4.605 1.00 0.00 N ATOM 0 H ASN A 28 7.826 -1.383 -2.931 1.00 0.00 H new ATOM 0 HA ASN A 28 10.383 -1.991 -4.142 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.310 0.299 -3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.047 -0.223 -1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.574 0.415 -4.987 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.984 -0.317 -5.223 1.00 0.00 H new ATOM 458 N GLU A 29 9.543 -3.178 -1.244 1.00 0.00 N ATOM 459 CA GLU A 29 9.964 -4.079 -0.186 1.00 0.00 C ATOM 460 C GLU A 29 9.815 -5.529 -0.623 1.00 0.00 C ATOM 461 O GLU A 29 9.634 -6.429 0.197 1.00 0.00 O ATOM 462 CB GLU A 29 9.174 -3.820 1.098 1.00 0.00 C ATOM 463 CG GLU A 29 9.981 -3.112 2.176 1.00 0.00 C ATOM 464 CD GLU A 29 10.967 -4.036 2.864 1.00 0.00 C ATOM 465 OE1 GLU A 29 10.668 -5.242 2.983 1.00 0.00 O ATOM 466 OE2 GLU A 29 12.038 -3.552 3.285 1.00 0.00 O ATOM 0 H GLU A 29 8.549 -2.949 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 29 11.017 -3.889 0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.296 -3.220 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.813 -4.771 1.491 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.521 -2.276 1.731 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.301 -2.694 2.918 1.00 0.00 H new ATOM 473 N TYR A 30 9.919 -5.737 -1.925 1.00 0.00 N ATOM 474 CA TYR A 30 9.824 -7.056 -2.514 1.00 0.00 C ATOM 475 C TYR A 30 11.025 -7.305 -3.416 1.00 0.00 C ATOM 476 O TYR A 30 11.530 -8.422 -3.508 1.00 0.00 O ATOM 477 CB TYR A 30 8.521 -7.210 -3.303 1.00 0.00 C ATOM 478 CG TYR A 30 7.632 -8.320 -2.789 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.835 -9.636 -3.186 1.00 0.00 C ATOM 480 CD2 TYR A 30 6.592 -8.052 -1.908 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.026 -10.653 -2.718 1.00 0.00 C ATOM 482 CE2 TYR A 30 5.780 -9.064 -1.436 1.00 0.00 C ATOM 483 CZ TYR A 30 6.000 -10.363 -1.844 1.00 0.00 C ATOM 484 OH TYR A 30 5.192 -11.374 -1.375 1.00 0.00 O ATOM 0 H TYR A 30 10.072 -4.991 -2.603 1.00 0.00 H new ATOM 0 HA TYR A 30 9.820 -7.795 -1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.971 -6.269 -3.268 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.760 -7.401 -4.349 1.00 0.00 H new ATOM 0 HD1 TYR A 30 8.637 -9.867 -3.871 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.416 -7.036 -1.587 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.196 -11.671 -3.035 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.976 -8.839 -0.750 1.00 0.00 H new ATOM 0 HH TYR A 30 4.519 -11.000 -0.768 1.00 0.00 H new ATOM 494 N PHE A 31 11.481 -6.242 -4.068 1.00 0.00 N ATOM 495 CA PHE A 31 12.628 -6.320 -4.949 1.00 0.00 C ATOM 496 C PHE A 31 13.879 -5.769 -4.266 1.00 0.00 C ATOM 497 O PHE A 31 14.992 -5.940 -4.763 1.00 0.00 O ATOM 498 CB PHE A 31 12.355 -5.551 -6.244 1.00 0.00 C ATOM 499 CG PHE A 31 11.081 -5.959 -6.927 1.00 0.00 C ATOM 500 CD1 PHE A 31 10.901 -7.260 -7.367 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.063 -5.040 -7.127 1.00 0.00 C ATOM 502 CE1 PHE A 31 9.729 -7.638 -7.995 1.00 0.00 C ATOM 503 CE2 PHE A 31 8.889 -5.413 -7.756 1.00 0.00 C ATOM 504 CZ PHE A 31 8.722 -6.714 -8.190 1.00 0.00 C ATOM 0 H PHE A 31 11.067 -5.312 -3.999 1.00 0.00 H new ATOM 0 HA PHE A 31 12.801 -7.369 -5.188 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.313 -4.485 -6.022 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.189 -5.701 -6.929 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.685 -7.987 -7.218 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.188 -4.022 -6.788 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.601 -8.656 -8.333 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.103 -4.688 -7.908 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.806 -7.007 -8.681 1.00 0.00 H new