USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, 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 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 -170:sc= -0.164 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.724 0.810 10.733 1.00 0.00 N HETATM 2 CA DAL A 1 9.832 0.855 9.737 1.00 0.00 C HETATM 3 CB DAL A 1 9.796 2.241 9.061 1.00 0.00 C HETATM 4 C DAL A 1 9.865 -0.283 8.682 1.00 0.00 C HETATM 5 O DAL A 1 10.530 -0.154 7.647 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.835 2.380 8.566 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.931 3.017 9.814 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.596 2.307 8.324 1.00 0.00 H new HETATM 0 HA DAL A 1 10.754 0.688 10.293 1.00 0.00 H new HETATM 0 H DAL A 1 8.115 1.619 10.855 1.00 0.00 H new ATOM 11 N LEU A 2 9.211 -1.419 8.994 1.00 0.00 N ATOM 12 CA LEU A 2 9.155 -2.619 8.113 1.00 0.00 C ATOM 13 C LEU A 2 7.846 -2.540 7.282 1.00 0.00 C ATOM 14 O LEU A 2 7.824 -2.938 6.112 1.00 0.00 O ATOM 15 CB LEU A 2 9.224 -3.923 8.968 1.00 0.00 C ATOM 16 CG LEU A 2 10.147 -3.901 10.221 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.519 -4.473 11.508 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.471 -4.632 9.921 1.00 0.00 C ATOM 0 H LEU A 2 8.701 -1.538 9.869 1.00 0.00 H new ATOM 0 HA LEU A 2 10.009 -2.642 7.436 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.213 -4.166 9.296 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.553 -4.735 8.320 1.00 0.00 H new ATOM 0 HG LEU A 2 10.321 -2.844 10.424 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.241 -4.413 12.323 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.631 -3.897 11.767 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.241 -5.514 11.346 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.108 -4.609 10.805 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.262 -5.667 9.651 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.981 -4.137 9.094 1.00 0.00 H new HETATM 30 C ACB A 3 4.255 -2.646 8.047 1.00 0.00 C HETATM 31 O ACB A 3 4.478 -3.106 9.190 1.00 0.00 O HETATM 32 OXT ACB A 3 3.130 -2.751 7.510 1.00 0.00 O HETATM 33 CA ACB A 3 5.412 -1.929 7.293 1.00 0.00 C HETATM 34 N ACB A 3 6.749 -2.097 7.927 1.00 0.00 N HETATM 35 CB ACB A 3 5.060 -0.505 6.723 1.00 0.00 C HETATM 36 CG ACB A 3 4.060 0.338 7.569 1.00 0.00 C HETATM 37 C4 ACB A 3 6.323 0.326 6.390 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.179 0.417 8.797 1.00 0.00 O HETATM 0 HXT ACB A 3 3.189 -2.479 6.570 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.528 -0.736 5.800 1.00 0.00 H new HETATM 0 HA ACB A 3 5.529 -2.490 6.366 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.917 0.463 7.294 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.917 -0.199 5.641 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.026 1.300 6.000 1.00 0.00 H new ATOM 45 N ARG A 4 3.079 0.961 6.887 1.00 0.00 N ATOM 46 CA ARG A 4 1.971 1.722 7.530 1.00 0.00 C ATOM 47 C ARG A 4 0.662 0.889 7.574 1.00 0.00 C ATOM 48 O ARG A 4 -0.436 1.454 7.635 1.00 0.00 O ATOM 49 CB ARG A 4 1.767 3.078 6.793 1.00 0.00 C ATOM 50 CG ARG A 4 2.473 3.269 5.424 1.00 0.00 C ATOM 51 CD ARG A 4 1.812 2.633 4.181 1.00 0.00 C ATOM 52 NE ARG A 4 2.819 2.127 3.211 1.00 0.00 N ATOM 53 CZ ARG A 4 3.222 2.779 2.108 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.766 3.969 1.742 1.00 0.00 N ATOM 55 NH2 ARG A 4 4.126 2.202 1.345 1.00 0.00 N ATOM 0 HA ARG A 4 2.243 1.930 8.565 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.697 3.219 6.641 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.102 3.874 7.457 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.569 4.339 5.242 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.483 2.868 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.166 1.813 4.494 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.176 3.371 3.691 1.00 0.00 H new ATOM 0 HE ARG A 4 3.236 1.215 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.066 4.444 2.312 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.115 4.409 0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.499 1.287 1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.454 2.670 0.500 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -2.399 1.997 0.587 1.00 0.00 C HETATM 70 O1 1ZN A 5 -3.003 1.544 1.819 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.975 0.466 1.716 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.654 0.489 0.307 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.207 -0.830 -0.273 1.00 0.00 C HETATM 74 C5 1ZN A 5 -4.744 -1.317 -1.503 1.00 0.00 C HETATM 75 C6 1ZN A 5 -5.244 -2.508 -2.023 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.210 -3.223 -1.322 1.00 0.00 C HETATM 77 C8 1ZN A 5 -6.682 -2.747 -0.102 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.182 -1.557 0.422 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.310 -0.863 2.215 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.244 -1.399 1.234 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.724 -0.782 3.628 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.477 -1.760 4.533 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.815 -3.219 4.205 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.950 -1.387 5.725 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.877 -1.869 6.386 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.340 -1.404 7.748 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.799 -0.451 7.621 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.052 -2.566 8.774 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.069 -3.735 8.746 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.179 -2.037 10.223 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.743 -1.544 10.882 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.598 -4.157 -1.729 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -4.878 -2.880 -2.980 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -3.988 -0.760 -2.056 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.477 1.202 0.349 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -3.927 0.883 -0.403 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.830 0.586 2.381 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -1.871 1.169 0.115 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.065 -3.357 8.977 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.074 -4.189 7.755 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.785 -4.483 9.486 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.883 -3.002 8.422 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.167 -0.850 8.192 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.331 -2.678 5.900 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.473 -0.573 6.226 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -3.175 2.363 -0.085 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -3.883 -3.310 4.008 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.256 -3.533 3.323 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.546 -3.853 5.050 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.464 0.224 3.959 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.707 -1.599 0.268 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.456 -0.656 1.112 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -1.816 -2.320 1.629 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.138 -1.570 2.255 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.552 -1.189 1.379 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -7.443 -3.305 0.443 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -1.695 2.801 0.801 1.00 0.00 H new HETATM 119 N FGA A 6 1.436 -2.153 10.696 1.00 0.00 N HETATM 120 CA FGA A 6 1.871 -1.678 12.039 1.00 0.00 C HETATM 121 C FGA A 6 1.109 -2.501 13.100 1.00 0.00 C HETATM 122 O FGA A 6 0.030 -2.072 13.570 1.00 0.00 O HETATM 123 CB FGA A 6 3.413 -1.663 12.295 1.00 0.00 C HETATM 124 CG FGA A 6 4.290 -0.934 11.245 1.00 0.00 C HETATM 125 CD FGA A 6 5.426 -0.018 11.766 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.367 1.164 11.413 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.738 -1.690 10.600 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.632 -0.330 10.620 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.591 -1.201 13.266 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.755 -2.695 12.365 1.00 0.00 H new HETATM 0 HA FGA A 6 1.619 -0.620 12.103 1.00 0.00 H new HETATM 133 N DAM A 7 6.486 -0.472 12.511 1.00 0.00 N HETATM 134 CM DAM A 7 6.559 -1.892 12.954 1.00 0.00 C HETATM 135 CA DAM A 7 7.597 0.411 12.892 1.00 0.00 C HETATM 136 CB DAM A 7 7.650 0.934 14.127 1.00 0.00 C HETATM 137 C DAM A 7 8.878 0.428 12.016 1.00 0.00 C HETATM 138 O DAM A 7 9.962 0.068 12.486 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.454 -2.357 12.540 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.600 -1.932 14.042 1.00 0.00 H new HETATM 0 HM1 DAM A 7 5.677 -2.428 12.605 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.475 1.589 14.407 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.868 0.704 14.850 1.00 0.00 H new TER 144 DAM A 7