USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 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 27 GLN : amide:sc= -0.548 K(o=-0.55,f=-4.8!) USER MOD Single : A 29 MET CE :methyl -168:sc= -0.492 (180deg=-0.607) USER MOD Single : A 30 HIS : no HD1:sc= -0.0972 X(o=-0.097,f=-0.3) USER MOD Single : A 33 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.29) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.825 -5.665 -0.734 1.00 0.00 N ATOM 412 CA ALA A 22 -2.390 -6.105 0.530 1.00 0.00 C ATOM 413 C ALA A 22 -3.836 -5.614 0.634 1.00 0.00 C ATOM 414 O ALA A 22 -4.610 -6.123 1.444 1.00 0.00 O ATOM 415 CB ALA A 22 -1.519 -5.602 1.682 1.00 0.00 C ATOM 0 HA ALA A 22 -2.406 -7.193 0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.943 -5.932 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.510 -6.002 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.482 -4.513 1.661 1.00 0.00 H new ATOM 421 N ARG A 23 -4.156 -4.632 -0.195 1.00 0.00 N ATOM 422 CA ARG A 23 -5.493 -4.067 -0.206 1.00 0.00 C ATOM 423 C ARG A 23 -6.358 -4.768 -1.256 1.00 0.00 C ATOM 424 O ARG A 23 -6.919 -4.119 -2.137 1.00 0.00 O ATOM 425 CB ARG A 23 -5.456 -2.567 -0.505 1.00 0.00 C ATOM 426 CG ARG A 23 -6.552 -1.827 0.265 1.00 0.00 C ATOM 427 CD ARG A 23 -6.202 -1.723 1.752 1.00 0.00 C ATOM 428 NE ARG A 23 -7.341 -1.145 2.499 1.00 0.00 N ATOM 429 CZ ARG A 23 -7.549 -1.329 3.820 1.00 0.00 C ATOM 430 NH1 ARG A 23 -6.697 -2.078 4.551 1.00 0.00 N ATOM 431 NH2 ARG A 23 -8.601 -0.765 4.387 1.00 0.00 N ATOM 0 H ARG A 23 -3.511 -4.213 -0.865 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.924 -4.218 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.480 -2.163 -0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.584 -2.403 -1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.684 -0.829 -0.152 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.501 -2.350 0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.960 -2.710 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.317 -1.101 1.883 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.010 -0.572 1.984 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.888 -2.511 4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.862 -2.211 5.549 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.241 -0.201 3.828 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.773 -0.894 5.384 1.00 0.00 H new ATOM 444 N ASP A 24 -6.437 -6.085 -1.128 1.00 0.00 N ATOM 445 CA ASP A 24 -7.223 -6.880 -2.055 1.00 0.00 C ATOM 446 C ASP A 24 -7.919 -8.008 -1.289 1.00 0.00 C ATOM 447 O ASP A 24 -9.124 -7.950 -1.050 1.00 0.00 O ATOM 448 CB ASP A 24 -6.335 -7.515 -3.126 1.00 0.00 C ATOM 449 CG ASP A 24 -6.285 -6.760 -4.456 1.00 0.00 C ATOM 450 OD1 ASP A 24 -7.193 -6.879 -5.292 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.246 -6.012 -4.620 1.00 0.00 O ATOM 0 H ASP A 24 -5.970 -6.620 -0.396 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.949 -6.222 -2.532 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.321 -7.597 -2.734 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.687 -8.529 -3.314 1.00 0.00 H new ATOM 457 N ILE A 25 -7.130 -9.009 -0.926 1.00 0.00 N ATOM 458 CA ILE A 25 -7.655 -10.148 -0.194 1.00 0.00 C ATOM 459 C ILE A 25 -6.611 -10.621 0.820 1.00 0.00 C ATOM 460 O ILE A 25 -6.906 -10.745 2.009 1.00 0.00 O ATOM 461 CB ILE A 25 -8.114 -11.242 -1.159 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.879 -10.644 -2.342 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.930 -12.311 -0.430 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.244 -10.113 -1.899 1.00 0.00 C ATOM 0 H ILE A 25 -6.131 -9.054 -1.126 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.543 -9.861 0.370 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.229 -11.734 -1.563 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.297 -9.836 -2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -9.012 -11.402 -3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.244 -13.076 -1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.319 -12.767 0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.810 -11.852 0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.767 -9.693 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -10.832 -10.928 -1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.106 -9.338 -1.145 1.00 0.00 H new ATOM 476 N ILE A 26 -5.413 -10.874 0.315 1.00 0.00 N ATOM 477 CA ILE A 26 -4.325 -11.331 1.161 1.00 0.00 C ATOM 478 C ILE A 26 -2.989 -10.936 0.525 1.00 0.00 C ATOM 479 O ILE A 26 -2.014 -11.680 0.611 1.00 0.00 O ATOM 480 CB ILE A 26 -4.455 -12.830 1.439 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.645 -13.117 2.355 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.150 -13.399 2.000 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.923 -13.336 1.543 1.00 0.00 C ATOM 0 H ILE A 26 -5.172 -10.771 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.370 -10.845 2.136 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.647 -13.337 0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.438 -14.000 2.959 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.786 -12.285 3.045 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.270 -14.466 2.189 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.347 -13.246 1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.903 -12.891 2.932 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.754 -13.538 2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.140 -12.442 0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.787 -14.184 0.872 1.00 0.00 H new ATOM 495 N GLN A 27 -2.990 -9.767 -0.097 1.00 0.00 N ATOM 496 CA GLN A 27 -1.791 -9.264 -0.747 1.00 0.00 C ATOM 497 C GLN A 27 -1.419 -10.154 -1.934 1.00 0.00 C ATOM 498 O GLN A 27 -0.411 -9.920 -2.598 1.00 0.00 O ATOM 499 CB GLN A 27 -0.631 -9.162 0.246 1.00 0.00 C ATOM 500 CG GLN A 27 0.633 -8.644 -0.440 1.00 0.00 C ATOM 501 CD GLN A 27 1.663 -8.173 0.590 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.428 -7.264 1.367 1.00 0.00 O ATOM 503 NE2 GLN A 27 2.813 -8.841 0.551 1.00 0.00 N ATOM 0 H GLN A 27 -3.802 -9.153 -0.165 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.996 -8.261 -1.120 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.905 -8.495 1.063 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.436 -10.141 0.685 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.065 -9.432 -1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.378 -7.820 -1.107 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.944 -9.593 -0.126 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.564 -8.602 1.198 1.00 0.00 H new ATOM 512 N ARG A 28 -2.253 -11.158 -2.166 1.00 0.00 N ATOM 513 CA ARG A 28 -2.023 -12.084 -3.261 1.00 0.00 C ATOM 514 C ARG A 28 -3.328 -12.344 -4.017 1.00 0.00 C ATOM 515 O ARG A 28 -3.315 -12.557 -5.228 1.00 0.00 O ATOM 516 CB ARG A 28 -1.463 -13.413 -2.751 1.00 0.00 C ATOM 517 CG ARG A 28 -0.222 -13.190 -1.884 1.00 0.00 C ATOM 518 CD ARG A 28 0.857 -14.228 -2.193 1.00 0.00 C ATOM 519 NE ARG A 28 1.447 -14.735 -0.934 1.00 0.00 N ATOM 520 CZ ARG A 28 2.651 -15.340 -0.852 1.00 0.00 C ATOM 521 NH1 ARG A 28 3.405 -15.519 -1.958 1.00 0.00 N ATOM 522 NH2 ARG A 28 3.080 -15.754 0.326 1.00 0.00 N ATOM 0 H ARG A 28 -3.089 -11.350 -1.614 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.294 -11.630 -3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.226 -13.935 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.210 -14.053 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.172 -12.189 -2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.495 -13.247 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.427 -15.053 -2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.634 -13.783 -2.815 1.00 0.00 H new ATOM 0 HE ARG A 28 0.910 -14.620 -0.074 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.066 -15.196 -2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.314 -15.977 -1.887 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.504 -15.615 1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.987 -16.213 0.406 1.00 0.00 H new ATOM 535 N MET A 29 -4.422 -12.319 -3.271 1.00 0.00 N ATOM 536 CA MET A 29 -5.732 -12.550 -3.856 1.00 0.00 C ATOM 537 C MET A 29 -5.669 -13.637 -4.931 1.00 0.00 C ATOM 538 O MET A 29 -6.457 -13.627 -5.876 1.00 0.00 O ATOM 539 CB MET A 29 -6.252 -11.250 -4.474 1.00 0.00 C ATOM 540 CG MET A 29 -5.200 -10.619 -5.389 1.00 0.00 C ATOM 541 SD MET A 29 -5.879 -9.181 -6.200 1.00 0.00 S ATOM 542 CE MET A 29 -4.380 -8.264 -6.510 1.00 0.00 C ATOM 0 H MET A 29 -4.429 -12.142 -2.266 1.00 0.00 H new ATOM 0 HA MET A 29 -6.407 -12.884 -3.068 1.00 0.00 H new ATOM 0 HB2 MET A 29 -7.160 -11.451 -5.042 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.519 -10.549 -3.684 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.322 -10.338 -4.807 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.871 -11.345 -6.133 1.00 0.00 H new ATOM 0 HE1 MET A 29 -4.631 -7.249 -6.817 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.780 -8.230 -5.601 1.00 0.00 H new ATOM 0 HE3 MET A 29 -3.812 -8.752 -7.302 1.00 0.00 H new ATOM 552 N HIS A 30 -4.724 -14.548 -4.751 1.00 0.00 N ATOM 553 CA HIS A 30 -4.548 -15.639 -5.693 1.00 0.00 C ATOM 554 C HIS A 30 -4.092 -15.084 -7.044 1.00 0.00 C ATOM 555 O HIS A 30 -4.769 -15.264 -8.054 1.00 0.00 O ATOM 556 CB HIS A 30 -5.823 -16.478 -5.798 1.00 0.00 C ATOM 557 CG HIS A 30 -5.598 -17.874 -6.328 1.00 0.00 C ATOM 558 ND1 HIS A 30 -4.614 -18.714 -5.836 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.241 -18.570 -7.309 1.00 0.00 C ATOM 560 CE1 HIS A 30 -4.669 -19.859 -6.499 1.00 0.00 C ATOM 561 NE2 HIS A 30 -5.678 -19.767 -7.413 1.00 0.00 N ATOM 0 H HIS A 30 -4.072 -14.553 -3.966 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.768 -16.311 -5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.284 -16.545 -4.813 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.532 -15.964 -6.447 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.069 -18.208 -7.901 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.028 -20.715 -6.344 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.954 -20.498 -8.068 1.00 0.00 H new ATOM 569 N LEU A 31 -2.947 -14.417 -7.017 1.00 0.00 N ATOM 570 CA LEU A 31 -2.393 -13.833 -8.226 1.00 0.00 C ATOM 571 C LEU A 31 -1.687 -14.922 -9.036 1.00 0.00 C ATOM 572 O LEU A 31 -1.853 -16.110 -8.764 1.00 0.00 O ATOM 573 CB LEU A 31 -1.495 -12.642 -7.883 1.00 0.00 C ATOM 574 CG LEU A 31 -2.091 -11.257 -8.140 1.00 0.00 C ATOM 575 CD1 LEU A 31 -1.181 -10.157 -7.589 1.00 0.00 C ATOM 576 CD2 LEU A 31 -2.396 -11.057 -9.626 1.00 0.00 C ATOM 0 H LEU A 31 -2.388 -14.268 -6.177 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.188 -13.433 -8.855 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.223 -12.709 -6.830 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.572 -12.731 -8.457 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.038 -11.189 -7.605 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.628 -9.183 -7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.059 -10.290 -6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.207 -10.213 -8.075 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.819 -10.064 -9.780 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.476 -11.153 -10.202 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.111 -11.811 -9.955 1.00 0.00 H new ATOM 588 N ARG A 32 -0.913 -14.478 -10.016 1.00 0.00 N ATOM 589 CA ARG A 32 -0.181 -15.400 -10.868 1.00 0.00 C ATOM 590 C ARG A 32 1.276 -15.503 -10.410 1.00 0.00 C ATOM 591 O ARG A 32 1.723 -16.567 -9.984 1.00 0.00 O ATOM 592 CB ARG A 32 -0.218 -14.948 -12.329 1.00 0.00 C ATOM 593 CG ARG A 32 -1.439 -15.524 -13.049 1.00 0.00 C ATOM 594 CD ARG A 32 -1.274 -17.026 -13.295 1.00 0.00 C ATOM 595 NE ARG A 32 -0.388 -17.253 -14.458 1.00 0.00 N ATOM 596 CZ ARG A 32 -0.739 -17.002 -15.737 1.00 0.00 C ATOM 597 NH1 ARG A 32 -1.961 -16.509 -16.028 1.00 0.00 N ATOM 598 NH2 ARG A 32 0.133 -17.242 -16.699 1.00 0.00 N ATOM 0 H ARG A 32 -0.777 -13.492 -10.239 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.660 -16.376 -10.789 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.243 -13.859 -12.376 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.692 -15.268 -12.836 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.334 -15.346 -12.453 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.581 -15.010 -14.000 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.855 -17.504 -12.409 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.247 -17.483 -13.474 1.00 0.00 H new ATOM 0 HE ARG A 32 0.546 -17.622 -14.282 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.628 -16.323 -15.279 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.218 -16.322 -16.997 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.056 -17.612 -16.470 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.116 -17.058 -17.671 1.00 0.00 H new ATOM 611 N GLN A 33 1.975 -14.382 -10.513 1.00 0.00 N ATOM 612 CA GLN A 33 3.372 -14.333 -10.115 1.00 0.00 C ATOM 613 C GLN A 33 4.094 -15.609 -10.552 1.00 0.00 C ATOM 614 O GLN A 33 4.658 -16.323 -9.724 1.00 0.00 O ATOM 615 CB GLN A 33 3.505 -14.118 -8.607 1.00 0.00 C ATOM 616 CG GLN A 33 4.586 -13.081 -8.294 1.00 0.00 C ATOM 617 CD GLN A 33 4.204 -11.707 -8.847 1.00 0.00 C ATOM 618 OE1 GLN A 33 4.861 -11.153 -9.714 1.00 0.00 O ATOM 619 NE2 GLN A 33 3.109 -11.189 -8.301 1.00 0.00 N ATOM 0 H GLN A 33 1.601 -13.501 -10.866 1.00 0.00 H new ATOM 0 HA GLN A 33 3.841 -13.485 -10.613 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.550 -13.788 -8.198 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.751 -15.063 -8.122 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.731 -13.016 -7.216 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.536 -13.399 -8.724 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.606 -11.705 -7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.772 -10.275 -8.603 1.00 0.00 H new ATOM 628 N TYR A 34 4.053 -15.858 -11.853 1.00 0.00 N ATOM 629 CA TYR A 34 4.696 -17.036 -12.411 1.00 0.00 C ATOM 630 C TYR A 34 6.168 -16.759 -12.727 1.00 0.00 C ATOM 631 O TYR A 34 6.676 -17.191 -13.760 1.00 0.00 O ATOM 632 CB TYR A 34 3.956 -17.343 -13.714 1.00 0.00 C ATOM 633 CG TYR A 34 4.448 -16.533 -14.915 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.995 -15.280 -14.725 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.344 -17.055 -16.189 1.00 0.00 C ATOM 636 CE1 TYR A 34 5.457 -14.518 -15.855 1.00 0.00 C ATOM 637 CE2 TYR A 34 4.807 -16.292 -17.319 1.00 0.00 C ATOM 638 CZ TYR A 34 5.340 -15.061 -17.096 1.00 0.00 C ATOM 639 OH TYR A 34 5.777 -14.341 -18.164 1.00 0.00 O ATOM 0 H TYR A 34 3.584 -15.264 -12.537 1.00 0.00 H new ATOM 0 HA TYR A 34 4.659 -17.865 -11.704 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.060 -18.405 -13.938 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.893 -17.151 -13.570 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.076 -14.872 -13.729 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.916 -18.035 -16.338 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.887 -13.537 -15.720 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.733 -16.688 -18.321 1.00 0.00 H new ATOM 0 HH TYR A 34 5.631 -14.854 -18.986 1.00 0.00 H new