USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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 743 GLN : amide:sc=-0.00113 X(o=-0.0011,f=-0.25) USER MOD Single : A 746 MET CE :methyl 177:sc= -2.09 (180deg=-2.34) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.554 0.991 -11.566 1.00 0.00 N ATOM 457 CA ASP A 739 -3.007 0.216 -10.417 1.00 0.00 C ATOM 458 C ASP A 739 -3.928 1.045 -9.529 1.00 0.00 C ATOM 459 O ASP A 739 -5.018 0.607 -9.166 1.00 0.00 O ATOM 460 CB ASP A 739 -1.809 -0.283 -9.606 1.00 0.00 C ATOM 461 CG ASP A 739 -2.034 -1.669 -9.035 1.00 0.00 C ATOM 462 OD1 ASP A 739 -1.772 -2.656 -9.753 1.00 0.00 O ATOM 463 OD2 ASP A 739 -2.471 -1.766 -7.870 1.00 0.00 O ATOM 0 HA ASP A 739 -3.567 -0.642 -10.789 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -0.923 -0.294 -10.241 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.609 0.414 -8.792 1.00 0.00 H new ATOM 468 N ARG A 740 -3.480 2.248 -9.183 1.00 0.00 N ATOM 469 CA ARG A 740 -4.265 3.140 -8.337 1.00 0.00 C ATOM 470 C ARG A 740 -5.600 3.475 -8.990 1.00 0.00 C ATOM 471 O ARG A 740 -6.607 3.663 -8.308 1.00 0.00 O ATOM 472 CB ARG A 740 -3.484 4.425 -8.053 1.00 0.00 C ATOM 473 CG ARG A 740 -2.576 4.330 -6.838 1.00 0.00 C ATOM 474 CD ARG A 740 -1.259 3.655 -7.180 1.00 0.00 C ATOM 475 NE ARG A 740 -0.620 3.072 -6.002 1.00 0.00 N ATOM 476 CZ ARG A 740 0.606 2.552 -6.004 1.00 0.00 C ATOM 477 NH1 ARG A 740 1.328 2.542 -7.117 1.00 0.00 N ATOM 478 NH2 ARG A 740 1.110 2.042 -4.889 1.00 0.00 N ATOM 0 H ARG A 740 -2.579 2.627 -9.475 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.462 2.627 -7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.882 4.675 -8.927 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -4.189 5.244 -7.906 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -2.383 5.329 -6.447 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -3.079 3.771 -6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -1.433 2.875 -7.921 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -0.586 4.382 -7.635 1.00 0.00 H new ATOM 0 HE ARG A 740 -1.144 3.063 -5.127 1.00 0.00 H new ATOM 0 HH11 ARG A 740 0.945 2.934 -7.977 1.00 0.00 H new ATOM 0 HH12 ARG A 740 2.266 2.142 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 740 0.559 2.048 -4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 740 2.049 1.643 -4.889 1.00 0.00 H new ATOM 492 N LEU A 741 -5.604 3.548 -10.318 1.00 0.00 N ATOM 493 CA LEU A 741 -6.818 3.856 -11.061 1.00 0.00 C ATOM 494 C LEU A 741 -7.892 2.805 -10.804 1.00 0.00 C ATOM 495 O LEU A 741 -9.061 3.132 -10.607 1.00 0.00 O ATOM 496 CB LEU A 741 -6.516 3.947 -12.561 1.00 0.00 C ATOM 497 CG LEU A 741 -6.550 5.361 -13.143 1.00 0.00 C ATOM 498 CD1 LEU A 741 -7.948 5.949 -13.034 1.00 0.00 C ATOM 499 CD2 LEU A 741 -5.539 6.252 -12.436 1.00 0.00 C ATOM 0 H LEU A 741 -4.780 3.398 -10.900 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.192 4.821 -10.717 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.531 3.518 -12.744 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.237 3.331 -13.099 1.00 0.00 H new ATOM 0 HG LEU A 741 -6.282 5.306 -14.198 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -7.953 6.955 -13.453 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -8.650 5.323 -13.585 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -8.244 5.991 -11.986 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.576 7.254 -12.863 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -5.777 6.301 -11.373 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -4.538 5.840 -12.565 1.00 0.00 H new ATOM 511 N LEU A 742 -7.483 1.540 -10.799 1.00 0.00 N ATOM 512 CA LEU A 742 -8.412 0.440 -10.559 1.00 0.00 C ATOM 513 C LEU A 742 -9.118 0.614 -9.220 1.00 0.00 C ATOM 514 O LEU A 742 -10.294 0.279 -9.078 1.00 0.00 O ATOM 515 CB LEU A 742 -7.670 -0.898 -10.589 1.00 0.00 C ATOM 516 CG LEU A 742 -7.538 -1.534 -11.974 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.539 -2.681 -11.942 1.00 0.00 C ATOM 518 CD2 LEU A 742 -8.893 -2.018 -12.469 1.00 0.00 C ATOM 0 H LEU A 742 -6.518 1.251 -10.958 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.161 0.447 -11.350 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.672 -0.752 -10.176 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.187 -1.598 -9.932 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.169 -0.778 -12.667 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.458 -3.121 -12.936 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.564 -2.306 -11.631 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -6.878 -3.439 -11.236 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -8.781 -2.468 -13.456 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -9.290 -2.759 -11.776 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -9.580 -1.174 -12.531 1.00 0.00 H new ATOM 530 N GLN A 743 -8.394 1.144 -8.240 1.00 0.00 N ATOM 531 CA GLN A 743 -8.954 1.368 -6.913 1.00 0.00 C ATOM 532 C GLN A 743 -10.101 2.369 -6.976 1.00 0.00 C ATOM 533 O GLN A 743 -11.170 2.141 -6.407 1.00 0.00 O ATOM 534 CB GLN A 743 -7.871 1.870 -5.957 1.00 0.00 C ATOM 535 CG GLN A 743 -7.156 0.759 -5.210 1.00 0.00 C ATOM 536 CD GLN A 743 -5.960 0.219 -5.970 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.833 0.679 -5.783 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.198 -0.759 -6.833 1.00 0.00 N ATOM 0 H GLN A 743 -7.419 1.426 -8.340 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.341 0.420 -6.541 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.138 2.446 -6.522 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.323 2.550 -5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.827 1.132 -4.240 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.857 -0.054 -5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.148 -1.110 -6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.431 -1.160 -7.373 1.00 0.00 H new ATOM 547 N ALA A 744 -9.874 3.480 -7.670 1.00 0.00 N ATOM 548 CA ALA A 744 -10.888 4.515 -7.807 1.00 0.00 C ATOM 549 C ALA A 744 -12.034 4.048 -8.697 1.00 0.00 C ATOM 550 O ALA A 744 -13.204 4.188 -8.344 1.00 0.00 O ATOM 551 CB ALA A 744 -10.271 5.791 -8.361 1.00 0.00 C ATOM 0 H ALA A 744 -8.995 3.685 -8.146 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.294 4.723 -6.817 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.042 6.556 -8.458 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.493 6.143 -7.683 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.835 5.589 -9.340 1.00 0.00 H new ATOM 557 N LEU A 745 -11.689 3.486 -9.852 1.00 0.00 N ATOM 558 CA LEU A 745 -12.691 2.994 -10.789 1.00 0.00 C ATOM 559 C LEU A 745 -13.538 1.902 -10.147 1.00 0.00 C ATOM 560 O LEU A 745 -14.763 1.904 -10.259 1.00 0.00 O ATOM 561 CB LEU A 745 -12.019 2.457 -12.057 1.00 0.00 C ATOM 562 CG LEU A 745 -11.012 3.405 -12.713 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.879 2.621 -13.361 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.707 4.287 -13.740 1.00 0.00 C ATOM 0 H LEU A 745 -10.725 3.361 -10.160 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.341 3.826 -11.059 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.510 1.525 -11.812 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.794 2.215 -12.785 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.586 4.044 -11.939 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.174 3.313 -13.822 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.365 2.031 -12.603 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.286 1.957 -14.124 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.978 4.956 -14.198 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.160 3.662 -14.510 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.482 4.876 -13.249 1.00 0.00 H new ATOM 576 N MET A 746 -12.875 0.970 -9.468 1.00 0.00 N ATOM 577 CA MET A 746 -13.566 -0.126 -8.802 1.00 0.00 C ATOM 578 C MET A 746 -14.383 0.386 -7.621 1.00 0.00 C ATOM 579 O MET A 746 -15.421 -0.181 -7.277 1.00 0.00 O ATOM 580 CB MET A 746 -12.562 -1.178 -8.325 1.00 0.00 C ATOM 581 CG MET A 746 -11.879 -1.925 -9.460 1.00 0.00 C ATOM 582 SD MET A 746 -12.644 -3.522 -9.798 1.00 0.00 S ATOM 583 CE MET A 746 -14.379 -3.082 -9.765 1.00 0.00 C ATOM 0 H MET A 746 -11.860 0.953 -9.365 1.00 0.00 H new ATOM 0 HA MET A 746 -14.245 -0.584 -9.521 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.803 -0.692 -7.712 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.076 -1.896 -7.686 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.909 -1.314 -10.362 1.00 0.00 H new ATOM 0 HG3 MET A 746 -10.828 -2.075 -9.211 1.00 0.00 H new ATOM 0 HE1 MET A 746 -14.981 -3.957 -10.011 1.00 0.00 H new ATOM 0 HE2 MET A 746 -14.645 -2.726 -8.770 1.00 0.00 H new ATOM 0 HE3 MET A 746 -14.569 -2.295 -10.495 1.00 0.00 H new ATOM 593 N ASP A 747 -13.909 1.462 -6.999 1.00 0.00 N ATOM 594 CA ASP A 747 -14.597 2.050 -5.856 1.00 0.00 C ATOM 595 C ASP A 747 -15.986 2.541 -6.251 1.00 0.00 C ATOM 596 O ASP A 747 -16.973 2.247 -5.578 1.00 0.00 O ATOM 597 CB ASP A 747 -13.777 3.207 -5.281 1.00 0.00 C ATOM 598 CG ASP A 747 -14.407 3.799 -4.035 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.556 4.283 -4.124 1.00 0.00 O ATOM 600 OD2 ASP A 747 -13.754 3.779 -2.972 1.00 0.00 O ATOM 0 H ASP A 747 -13.051 1.944 -7.268 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.708 1.279 -5.094 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.773 2.855 -5.045 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.672 3.985 -6.037 1.00 0.00 H new