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= -0.0293 X(o=-0.029,f=-0.33) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.54) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.673 F(o=-2.5,f=-0.67) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.180 -5.415 -0.851 1.00 0.00 N ATOM 412 CA ALA A 22 -0.596 -5.808 0.420 1.00 0.00 C ATOM 413 C ALA A 22 -1.569 -6.727 1.161 1.00 0.00 C ATOM 414 O ALA A 22 -1.177 -7.788 1.645 1.00 0.00 O ATOM 415 CB ALA A 22 -0.245 -4.557 1.229 1.00 0.00 C ATOM 0 HA ALA A 22 0.328 -6.365 0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.193 -4.851 2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.471 -3.952 0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.149 -3.975 1.409 1.00 0.00 H new ATOM 421 N ARG A 23 -2.817 -6.287 1.225 1.00 0.00 N ATOM 422 CA ARG A 23 -3.848 -7.058 1.898 1.00 0.00 C ATOM 423 C ARG A 23 -5.126 -6.229 2.033 1.00 0.00 C ATOM 424 O ARG A 23 -5.745 -6.204 3.097 1.00 0.00 O ATOM 425 CB ARG A 23 -3.386 -7.500 3.289 1.00 0.00 C ATOM 426 CG ARG A 23 -3.591 -9.003 3.482 1.00 0.00 C ATOM 427 CD ARG A 23 -2.342 -9.785 3.069 1.00 0.00 C ATOM 428 NE ARG A 23 -2.361 -11.131 3.685 1.00 0.00 N ATOM 429 CZ ARG A 23 -3.221 -12.111 3.336 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.143 -11.903 2.372 1.00 0.00 N ATOM 431 NH2 ARG A 23 -3.148 -13.276 3.953 1.00 0.00 N ATOM 0 H ARG A 23 -3.137 -5.407 0.822 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.047 -7.944 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.333 -7.253 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.940 -6.953 4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.825 -9.210 4.526 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.445 -9.336 2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.301 -9.873 1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.447 -9.247 3.379 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.682 -11.330 4.419 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.194 -11.000 1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.789 -12.649 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.449 -13.425 4.681 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.790 -14.027 3.702 1.00 0.00 H new ATOM 444 N ASP A 24 -5.484 -5.569 0.941 1.00 0.00 N ATOM 445 CA ASP A 24 -6.678 -4.742 0.924 1.00 0.00 C ATOM 446 C ASP A 24 -7.652 -5.281 -0.126 1.00 0.00 C ATOM 447 O ASP A 24 -8.840 -5.442 0.148 1.00 0.00 O ATOM 448 CB ASP A 24 -6.340 -3.295 0.559 1.00 0.00 C ATOM 449 CG ASP A 24 -6.430 -2.298 1.716 1.00 0.00 C ATOM 450 OD1 ASP A 24 -7.302 -2.412 2.591 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.545 -1.360 1.696 1.00 0.00 O ATOM 0 H ASP A 24 -4.968 -5.590 0.062 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.121 -4.768 1.920 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.329 -3.266 0.152 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.013 -2.970 -0.234 1.00 0.00 H new ATOM 457 N ILE A 25 -7.112 -5.542 -1.308 1.00 0.00 N ATOM 458 CA ILE A 25 -7.918 -6.059 -2.401 1.00 0.00 C ATOM 459 C ILE A 25 -8.461 -4.890 -3.225 1.00 0.00 C ATOM 460 O ILE A 25 -8.757 -5.045 -4.409 1.00 0.00 O ATOM 461 CB ILE A 25 -9.007 -6.993 -1.868 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.953 -8.352 -2.570 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.388 -6.344 -1.979 1.00 0.00 C ATOM 464 CD1 ILE A 25 -8.161 -9.365 -1.744 1.00 0.00 C ATOM 0 H ILE A 25 -6.126 -5.405 -1.532 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.308 -6.666 -3.070 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.819 -7.169 -0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.965 -8.722 -2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.494 -8.240 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.144 -7.028 -1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.404 -5.421 -1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.601 -6.119 -3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.138 -10.322 -2.266 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.142 -9.004 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.637 -9.493 -0.772 1.00 0.00 H new ATOM 476 N ILE A 26 -8.575 -3.745 -2.567 1.00 0.00 N ATOM 477 CA ILE A 26 -9.077 -2.551 -3.224 1.00 0.00 C ATOM 478 C ILE A 26 -8.256 -1.342 -2.770 1.00 0.00 C ATOM 479 O ILE A 26 -8.717 -0.205 -2.863 1.00 0.00 O ATOM 480 CB ILE A 26 -10.580 -2.398 -2.985 1.00 0.00 C ATOM 481 CG1 ILE A 26 -11.360 -3.535 -3.650 1.00 0.00 C ATOM 482 CG2 ILE A 26 -11.072 -1.023 -3.440 1.00 0.00 C ATOM 483 CD1 ILE A 26 -12.286 -4.226 -2.647 1.00 0.00 C ATOM 0 H ILE A 26 -8.328 -3.620 -1.585 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.957 -2.632 -4.304 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.763 -2.466 -1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -11.947 -3.141 -4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.664 -4.262 -4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.144 -0.942 -3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.549 -0.246 -2.882 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.874 -0.900 -4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.828 -5.029 -3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -11.694 -4.640 -1.831 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.997 -3.502 -2.249 1.00 0.00 H new ATOM 495 N GLN A 27 -7.055 -1.628 -2.291 1.00 0.00 N ATOM 496 CA GLN A 27 -6.166 -0.578 -1.822 1.00 0.00 C ATOM 497 C GLN A 27 -6.731 0.070 -0.557 1.00 0.00 C ATOM 498 O GLN A 27 -6.198 1.069 -0.076 1.00 0.00 O ATOM 499 CB GLN A 27 -5.929 0.466 -2.914 1.00 0.00 C ATOM 500 CG GLN A 27 -5.010 1.583 -2.415 1.00 0.00 C ATOM 501 CD GLN A 27 -4.369 2.331 -3.586 1.00 0.00 C ATOM 502 OE1 GLN A 27 -3.860 1.745 -4.526 1.00 0.00 O ATOM 503 NE2 GLN A 27 -4.423 3.655 -3.475 1.00 0.00 N ATOM 0 H GLN A 27 -6.676 -2.572 -2.217 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.203 -1.026 -1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.486 -0.011 -3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.882 0.889 -3.231 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.580 2.281 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.232 1.161 -1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.865 4.081 -2.660 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.023 4.245 -4.205 1.00 0.00 H new ATOM 512 N ARG A 28 -7.802 -0.525 -0.052 1.00 0.00 N ATOM 513 CA ARG A 28 -8.444 -0.018 1.148 1.00 0.00 C ATOM 514 C ARG A 28 -9.875 -0.551 1.250 1.00 0.00 C ATOM 515 O ARG A 28 -10.786 0.176 1.645 1.00 0.00 O ATOM 516 CB ARG A 28 -8.476 1.512 1.152 1.00 0.00 C ATOM 517 CG ARG A 28 -8.886 2.055 -0.217 1.00 0.00 C ATOM 518 CD ARG A 28 -10.310 2.614 -0.181 1.00 0.00 C ATOM 519 NE ARG A 28 -10.477 3.645 -1.230 1.00 0.00 N ATOM 520 CZ ARG A 28 -11.460 4.569 -1.232 1.00 0.00 C ATOM 521 NH1 ARG A 28 -12.375 4.600 -0.240 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.514 5.443 -2.220 1.00 0.00 N ATOM 0 H ARG A 28 -8.241 -1.354 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.863 -0.360 2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.176 1.863 1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.493 1.899 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.192 2.837 -0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.822 1.261 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.029 1.809 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.516 3.044 0.799 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.807 3.658 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.327 3.921 0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.115 5.302 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.819 5.413 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.251 6.148 -2.237 1.00 0.00 H new ATOM 535 N MET A 29 -10.030 -1.815 0.886 1.00 0.00 N ATOM 536 CA MET A 29 -11.333 -2.454 0.931 1.00 0.00 C ATOM 537 C MET A 29 -12.041 -2.163 2.256 1.00 0.00 C ATOM 538 O MET A 29 -13.268 -2.199 2.330 1.00 0.00 O ATOM 539 CB MET A 29 -11.169 -3.965 0.760 1.00 0.00 C ATOM 540 CG MET A 29 -10.482 -4.583 1.979 1.00 0.00 C ATOM 541 SD MET A 29 -10.728 -6.351 1.989 1.00 0.00 S ATOM 542 CE MET A 29 -10.418 -6.698 3.713 1.00 0.00 C ATOM 0 H MET A 29 -9.273 -2.415 0.558 1.00 0.00 H new ATOM 0 HA MET A 29 -11.941 -2.053 0.120 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.146 -4.426 0.616 1.00 0.00 H new ATOM 0 HB3 MET A 29 -10.583 -4.172 -0.136 1.00 0.00 H new ATOM 0 HG2 MET A 29 -9.416 -4.356 1.960 1.00 0.00 H new ATOM 0 HG3 MET A 29 -10.884 -4.147 2.893 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.530 -7.767 3.895 1.00 0.00 H new ATOM 0 HE2 MET A 29 -9.404 -6.391 3.969 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.130 -6.149 4.329 1.00 0.00 H new ATOM 552 N HIS A 30 -11.235 -1.883 3.270 1.00 0.00 N ATOM 553 CA HIS A 30 -11.769 -1.586 4.589 1.00 0.00 C ATOM 554 C HIS A 30 -10.631 -1.575 5.612 1.00 0.00 C ATOM 555 O HIS A 30 -10.786 -2.077 6.724 1.00 0.00 O ATOM 556 CB HIS A 30 -12.886 -2.565 4.956 1.00 0.00 C ATOM 557 CG HIS A 30 -14.241 -1.918 5.115 1.00 0.00 C ATOM 558 ND1 HIS A 30 -14.424 -0.712 5.769 1.00 0.00 N ATOM 559 CD2 HIS A 30 -15.475 -2.321 4.698 1.00 0.00 C ATOM 560 CE1 HIS A 30 -15.715 -0.413 5.741 1.00 0.00 C ATOM 561 NE2 HIS A 30 -16.365 -1.411 5.077 1.00 0.00 N ATOM 0 H HIS A 30 -10.217 -1.855 3.205 1.00 0.00 H new ATOM 0 HA HIS A 30 -12.221 -0.594 4.588 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -12.950 -3.333 4.185 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -12.623 -3.068 5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -15.692 -3.227 4.152 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -16.172 0.467 6.169 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -17.369 -1.452 4.901 1.00 0.00 H new ATOM 569 N LEU A 31 -9.513 -0.997 5.199 1.00 0.00 N ATOM 570 CA LEU A 31 -8.349 -0.913 6.065 1.00 0.00 C ATOM 571 C LEU A 31 -8.722 -0.158 7.343 1.00 0.00 C ATOM 572 O LEU A 31 -9.896 -0.091 7.708 1.00 0.00 O ATOM 573 CB LEU A 31 -7.165 -0.302 5.314 1.00 0.00 C ATOM 574 CG LEU A 31 -7.038 1.221 5.387 1.00 0.00 C ATOM 575 CD1 LEU A 31 -5.705 1.632 6.013 1.00 0.00 C ATOM 576 CD2 LEU A 31 -7.243 1.854 4.009 1.00 0.00 C ATOM 0 H LEU A 31 -9.388 -0.582 4.276 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.026 -1.910 6.366 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.247 -0.742 5.703 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.237 -0.591 4.265 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.828 1.598 6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.641 2.719 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.637 1.228 7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.885 1.242 5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.148 2.937 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.491 1.473 3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.237 1.603 3.638 1.00 0.00 H new ATOM 588 N ARG A 32 -7.704 0.391 7.987 1.00 0.00 N ATOM 589 CA ARG A 32 -7.910 1.139 9.216 1.00 0.00 C ATOM 590 C ARG A 32 -6.574 1.648 9.759 1.00 0.00 C ATOM 591 O ARG A 32 -6.452 2.816 10.122 1.00 0.00 O ATOM 592 CB ARG A 32 -8.589 0.273 10.279 1.00 0.00 C ATOM 593 CG ARG A 32 -8.893 1.089 11.538 1.00 0.00 C ATOM 594 CD ARG A 32 -10.025 2.087 11.284 1.00 0.00 C ATOM 595 NE ARG A 32 -9.465 3.401 10.899 1.00 0.00 N ATOM 596 CZ ARG A 32 -10.130 4.570 11.014 1.00 0.00 C ATOM 597 NH1 ARG A 32 -11.387 4.598 11.506 1.00 0.00 N ATOM 598 NH2 ARG A 32 -9.533 5.685 10.640 1.00 0.00 N ATOM 0 H ARG A 32 -6.733 0.333 7.681 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.557 1.985 8.985 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.514 -0.143 9.878 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.945 -0.569 10.533 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.170 0.419 12.352 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.997 1.623 11.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.678 1.715 10.494 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.636 2.192 12.180 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.517 3.425 10.523 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.841 3.731 11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.882 5.486 11.590 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.583 5.656 10.270 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.022 6.577 10.720 1.00 0.00 H new ATOM 611 N GLN A 33 -5.605 0.744 9.797 1.00 0.00 N ATOM 612 CA GLN A 33 -4.282 1.087 10.289 1.00 0.00 C ATOM 613 C GLN A 33 -4.328 1.355 11.796 1.00 0.00 C ATOM 614 O GLN A 33 -3.708 2.300 12.282 1.00 0.00 O ATOM 615 CB GLN A 33 -3.711 2.291 9.537 1.00 0.00 C ATOM 616 CG GLN A 33 -2.262 2.038 9.117 1.00 0.00 C ATOM 617 CD GLN A 33 -2.110 2.119 7.596 1.00 0.00 C ATOM 618 OE1 GLN A 33 -2.986 1.377 6.925 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -1.254 2.810 7.068 1.00 0.00 N flip ATOM 0 H GLN A 33 -5.710 -0.225 9.495 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.620 0.240 10.109 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.319 2.495 8.655 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.760 3.177 10.170 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.609 2.771 9.591 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -1.945 1.055 9.466 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.613 3.356 7.643 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.180 2.842 6.051 1.00 0.00 H new ATOM 628 N TYR A 34 -5.070 0.506 12.492 1.00 0.00 N ATOM 629 CA TYR A 34 -5.206 0.639 13.933 1.00 0.00 C ATOM 630 C TYR A 34 -3.883 0.335 14.639 1.00 0.00 C ATOM 631 O TYR A 34 -3.759 0.537 15.846 1.00 0.00 O ATOM 632 CB TYR A 34 -6.247 -0.400 14.356 1.00 0.00 C ATOM 633 CG TYR A 34 -5.681 -1.810 14.535 1.00 0.00 C ATOM 634 CD1 TYR A 34 -4.762 -2.305 13.633 1.00 0.00 C ATOM 635 CD2 TYR A 34 -6.090 -2.587 15.600 1.00 0.00 C ATOM 636 CE1 TYR A 34 -4.229 -3.631 13.804 1.00 0.00 C ATOM 637 CE2 TYR A 34 -5.558 -3.914 15.769 1.00 0.00 C ATOM 638 CZ TYR A 34 -4.653 -4.371 14.863 1.00 0.00 C ATOM 639 OH TYR A 34 -4.150 -5.624 15.022 1.00 0.00 O ATOM 0 H TYR A 34 -5.583 -0.276 12.085 1.00 0.00 H new ATOM 0 HA TYR A 34 -5.497 1.655 14.199 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.704 -0.081 15.293 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -7.040 -0.430 13.609 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.443 -1.698 12.799 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -6.809 -2.199 16.306 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.508 -4.030 13.106 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -5.871 -4.533 16.597 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.542 -6.035 15.821 1.00 0.00 H new