USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (49 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 NoAdj-H: A 1 DAL H2 : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 1 DAL H : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 3 ACB HD2 : A 3 ACB OD2 : A 3 ACB CG :(short bond) USER MOD NoAdj-H: A 3 ACB H2 : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 3 ACB H : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H24 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H23 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 6 FGA H2 : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 6 FGA H : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 7 DAM H : A 7 DAM N : A 6 FGA CD :(H bumps) USER MOD Single : A 3 ACB OXT : rot 130:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.731 0.619 10.728 1.00 0.00 N HETATM 2 CA DAL A 1 9.893 0.314 9.847 1.00 0.00 C HETATM 3 CB DAL A 1 10.334 1.633 9.180 1.00 0.00 C HETATM 4 C DAL A 1 9.688 -0.808 8.793 1.00 0.00 C HETATM 5 O DAL A 1 10.249 -0.743 7.694 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.509 2.037 8.593 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.619 2.352 9.948 1.00 0.00 H new HETATM 0 HB1 DAL A 1 11.186 1.443 8.527 1.00 0.00 H new HETATM 0 HA DAL A 1 10.668 -0.103 10.490 1.00 0.00 H new ATOM 11 N LEU A 2 8.927 -1.854 9.169 1.00 0.00 N ATOM 12 CA LEU A 2 8.659 -3.041 8.310 1.00 0.00 C ATOM 13 C LEU A 2 7.620 -2.627 7.234 1.00 0.00 C ATOM 14 O LEU A 2 7.867 -2.775 6.032 1.00 0.00 O ATOM 15 CB LEU A 2 8.154 -4.236 9.179 1.00 0.00 C ATOM 16 CG LEU A 2 7.427 -3.887 10.510 1.00 0.00 C ATOM 17 CD1 LEU A 2 6.370 -4.914 10.968 1.00 0.00 C ATOM 18 CD2 LEU A 2 8.455 -3.665 11.637 1.00 0.00 C ATOM 0 H LEU A 2 8.475 -1.907 10.082 1.00 0.00 H new ATOM 0 HA LEU A 2 9.571 -3.376 7.816 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.476 -4.834 8.570 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.010 -4.867 9.417 1.00 0.00 H new ATOM 0 HG LEU A 2 6.875 -2.971 10.298 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.921 -4.581 11.904 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.596 -5.004 10.206 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.846 -5.883 11.119 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.933 -3.422 12.563 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.041 -4.573 11.779 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.118 -2.843 11.368 1.00 0.00 H new HETATM 30 C ACB A 3 3.966 -2.506 7.082 1.00 0.00 C HETATM 31 O ACB A 3 2.948 -2.168 6.438 1.00 0.00 O HETATM 32 OXT ACB A 3 3.929 -3.429 7.927 1.00 0.00 O HETATM 33 CA ACB A 3 5.302 -1.753 6.814 1.00 0.00 C HETATM 34 N ACB A 3 6.430 -2.185 7.686 1.00 0.00 N HETATM 35 CB ACB A 3 5.158 -0.211 6.535 1.00 0.00 C HETATM 36 CG ACB A 3 4.216 0.571 7.497 1.00 0.00 C HETATM 37 C4 ACB A 3 6.530 0.498 6.424 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.589 0.879 8.636 1.00 0.00 O HETATM 0 HXT ACB A 3 4.660 -4.059 7.755 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.659 -0.185 5.566 1.00 0.00 H new HETATM 0 HA ACB A 3 5.627 -2.101 5.834 1.00 0.00 H new HETATM 0 H43 ACB A 3 7.080 0.374 7.357 1.00 0.00 H new HETATM 0 H42 ACB A 3 7.101 0.060 5.606 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.376 1.560 6.231 1.00 0.00 H new ATOM 45 N ARG A 4 2.997 0.881 7.017 1.00 0.00 N ATOM 46 CA ARG A 4 1.980 1.669 7.768 1.00 0.00 C ATOM 47 C ARG A 4 0.802 0.776 8.241 1.00 0.00 C ATOM 48 O ARG A 4 0.130 1.100 9.228 1.00 0.00 O ATOM 49 CB ARG A 4 1.485 2.859 6.893 1.00 0.00 C ATOM 50 CG ARG A 4 1.469 4.270 7.539 1.00 0.00 C ATOM 51 CD ARG A 4 2.530 5.289 7.066 1.00 0.00 C ATOM 52 NE ARG A 4 1.999 6.678 7.042 1.00 0.00 N ATOM 53 CZ ARG A 4 2.589 7.738 7.618 1.00 0.00 C ATOM 54 NH1 ARG A 4 3.733 7.678 8.287 1.00 0.00 N ATOM 55 NH2 ARG A 4 1.997 8.909 7.511 1.00 0.00 N ATOM 0 HA ARG A 4 2.446 2.071 8.668 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.112 2.905 6.003 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.473 2.631 6.559 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.485 4.706 7.367 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.579 4.147 8.616 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.396 5.244 7.727 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.875 5.016 6.069 1.00 0.00 H new ATOM 0 HE ARG A 4 1.120 6.838 6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.219 6.787 8.388 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.127 8.523 8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.117 8.991 7.002 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.419 9.734 7.937 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -5.986 0.040 0.949 1.00 0.00 C HETATM 70 O1 1ZN A 5 -5.794 1.320 1.596 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.064 1.324 2.854 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.061 1.458 4.052 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.504 1.923 3.759 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.834 3.284 3.768 1.00 0.00 C HETATM 75 C6 1ZN A 5 -9.138 3.695 3.506 1.00 0.00 C HETATM 76 C7 1ZN A 5 -10.123 2.750 3.232 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.809 1.395 3.221 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.505 0.982 3.483 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.042 0.136 2.854 1.00 0.00 C HETATM 80 C11 1ZN A 5 -3.096 0.169 1.633 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.224 0.007 4.143 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.436 -0.764 5.237 1.00 0.00 C HETATM 83 C14 1ZN A 5 -4.628 -1.726 5.289 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.550 -0.650 6.257 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.542 -1.469 6.621 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.568 -1.274 7.792 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.516 -0.300 7.483 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.024 -2.613 8.425 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.944 -3.847 8.248 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.419 -2.429 9.909 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.408 -2.415 10.828 1.00 0.00 O HETATM 0 H9 1ZN A 5 -11.143 3.073 3.025 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -9.388 4.756 3.515 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.065 4.026 3.982 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.119 0.488 4.546 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.627 2.155 4.769 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.431 2.202 2.983 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.016 -0.403 0.724 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.909 -3.652 8.717 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.090 -4.043 7.186 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.482 -4.716 8.717 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.863 -2.843 7.834 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.175 -0.828 8.580 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -1.404 -2.367 6.018 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.671 0.238 6.877 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -6.543 -0.623 1.611 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -5.555 -1.162 5.186 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -4.549 -2.447 4.475 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -4.628 -2.254 6.243 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.333 0.633 4.187 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -3.683 0.106 0.716 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.528 1.099 1.638 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.409 -0.676 1.682 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.672 -0.751 2.789 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.261 -0.080 3.473 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.583 0.657 3.008 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -6.544 0.180 0.023 1.00 0.00 H new HETATM 119 N FGA A 6 1.743 -2.291 10.113 1.00 0.00 N HETATM 120 CA FGA A 6 2.369 -2.133 11.455 1.00 0.00 C HETATM 121 C FGA A 6 2.009 -3.380 12.292 1.00 0.00 C HETATM 122 O FGA A 6 2.736 -4.399 12.242 1.00 0.00 O HETATM 123 CB FGA A 6 3.904 -1.835 11.464 1.00 0.00 C HETATM 124 CG FGA A 6 4.447 -0.999 12.651 1.00 0.00 C HETATM 125 CD FGA A 6 5.437 0.147 12.327 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.083 0.929 11.440 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.595 -0.568 13.176 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.938 -1.681 13.345 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.435 -2.787 11.448 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.154 -1.315 10.539 1.00 0.00 H new HETATM 0 HA FGA A 6 1.957 -1.226 11.898 1.00 0.00 H new HETATM 133 N DAM A 7 6.628 0.330 12.986 1.00 0.00 N HETATM 134 CM DAM A 7 7.039 -0.581 14.090 1.00 0.00 C HETATM 135 CA DAM A 7 7.506 1.471 12.694 1.00 0.00 C HETATM 136 CB DAM A 7 7.029 2.724 12.772 1.00 0.00 C HETATM 137 C DAM A 7 8.833 1.221 11.929 1.00 0.00 C HETATM 138 O DAM A 7 9.910 1.592 12.407 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.012 -1.015 13.860 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.103 -0.018 15.021 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.303 -1.378 14.197 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.681 3.570 12.555 1.00 0.00 H new HETATM 0 HB1 DAM A 7 5.990 2.895 13.052 1.00 0.00 H new TER 144 DAM A 7