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 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 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 120:sc= -0.276 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.398 0.369 10.872 1.00 0.00 N HETATM 2 CA DAL A 1 10.424 0.429 9.794 1.00 0.00 C HETATM 3 CB DAL A 1 10.485 1.884 9.286 1.00 0.00 C HETATM 4 C DAL A 1 10.255 -0.570 8.618 1.00 0.00 C HETATM 5 O DAL A 1 10.835 -0.372 7.544 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.509 2.175 8.897 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.760 2.545 10.108 1.00 0.00 H new HETATM 0 HB1 DAL A 1 11.229 1.962 8.494 1.00 0.00 H new HETATM 0 HA DAL A 1 11.363 0.107 10.244 1.00 0.00 H new ATOM 11 N LEU A 2 9.523 -1.674 8.862 1.00 0.00 N ATOM 12 CA LEU A 2 9.298 -2.762 7.870 1.00 0.00 C ATOM 13 C LEU A 2 7.984 -2.448 7.105 1.00 0.00 C ATOM 14 O LEU A 2 7.927 -2.580 5.878 1.00 0.00 O ATOM 15 CB LEU A 2 9.236 -4.147 8.589 1.00 0.00 C ATOM 16 CG LEU A 2 10.255 -4.393 9.740 1.00 0.00 C ATOM 17 CD1 LEU A 2 10.210 -5.803 10.364 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.688 -4.085 9.259 1.00 0.00 C ATOM 0 H LEU A 2 9.065 -1.844 9.757 1.00 0.00 H new ATOM 0 HA LEU A 2 10.123 -2.813 7.159 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.232 -4.274 8.993 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.378 -4.925 7.839 1.00 0.00 H new ATOM 0 HG LEU A 2 9.954 -3.710 10.534 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.956 -5.875 11.155 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.220 -5.985 10.782 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.422 -6.547 9.597 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.391 -4.261 10.073 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.937 -4.733 8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.750 -3.043 8.945 1.00 0.00 H new HETATM 30 C ACB A 3 4.413 -2.614 7.954 1.00 0.00 C HETATM 31 O ACB A 3 3.437 -2.938 7.240 1.00 0.00 O HETATM 32 OXT ACB A 3 4.474 -2.937 9.161 1.00 0.00 O HETATM 33 CA ACB A 3 5.568 -1.795 7.309 1.00 0.00 C HETATM 34 N ACB A 3 6.918 -2.110 7.857 1.00 0.00 N HETATM 35 CB ACB A 3 5.242 -0.282 7.027 1.00 0.00 C HETATM 36 CG ACB A 3 4.260 0.401 8.024 1.00 0.00 C HETATM 37 C4 ACB A 3 6.521 0.574 6.854 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.445 0.329 9.245 1.00 0.00 O HETATM 0 HXT ACB A 3 5.270 -3.489 9.312 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.704 -0.322 6.080 1.00 0.00 H new HETATM 0 HA ACB A 3 5.642 -2.174 6.290 1.00 0.00 H new HETATM 0 H43 ACB A 3 7.119 0.522 7.764 1.00 0.00 H new HETATM 0 H42 ACB A 3 7.103 0.193 6.015 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.242 1.610 6.661 1.00 0.00 H new ATOM 45 N ARG A 4 3.219 1.061 7.480 1.00 0.00 N ATOM 46 CA ARG A 4 2.132 1.704 8.270 1.00 0.00 C ATOM 47 C ARG A 4 0.945 0.735 8.516 1.00 0.00 C ATOM 48 O ARG A 4 0.166 0.935 9.457 1.00 0.00 O ATOM 49 CB ARG A 4 1.670 3.011 7.557 1.00 0.00 C ATOM 50 CG ARG A 4 1.607 4.308 8.407 1.00 0.00 C ATOM 51 CD ARG A 4 0.646 5.425 7.944 1.00 0.00 C ATOM 52 NE ARG A 4 1.265 6.774 8.050 1.00 0.00 N ATOM 53 CZ ARG A 4 1.017 7.661 9.028 1.00 0.00 C ATOM 54 NH1 ARG A 4 0.184 7.440 10.036 1.00 0.00 N ATOM 55 NH2 ARG A 4 1.639 8.820 8.983 1.00 0.00 N ATOM 0 HA ARG A 4 2.525 1.962 9.253 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.342 3.191 6.718 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.679 2.834 7.140 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.332 4.029 9.424 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.612 4.728 8.453 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.349 5.243 6.911 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.262 5.395 8.546 1.00 0.00 H new ATOM 0 HE ARG A 4 1.928 7.046 7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.314 6.552 10.101 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.041 8.158 10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.287 9.022 8.221 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.473 9.516 9.710 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -4.750 3.766 3.839 1.00 0.00 C HETATM 70 O1 1ZN A 5 -4.125 2.563 3.338 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.003 1.441 3.043 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.870 1.752 1.780 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.095 2.679 1.932 1.00 0.00 C HETATM 74 C5 1ZN A 5 -6.978 4.058 1.714 1.00 0.00 C HETATM 75 C6 1ZN A 5 -8.087 4.889 1.849 1.00 0.00 C HETATM 76 C7 1ZN A 5 -9.322 4.348 2.195 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.452 2.980 2.412 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.344 2.146 2.274 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.163 0.119 3.072 1.00 0.00 C HETATM 80 C11 1ZN A 5 -3.246 -0.032 1.837 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.346 -0.081 4.354 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.023 -1.218 5.017 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.477 -2.581 4.484 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.296 -1.087 6.155 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.044 -1.505 6.434 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.275 -1.318 7.750 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.794 -0.284 7.647 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.233 -2.657 8.410 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.479 -3.944 7.923 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.274 -2.574 9.968 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.753 -2.706 10.643 1.00 0.00 O HETATM 0 H9 1ZN A 5 -10.191 4.999 2.296 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -7.988 5.962 1.684 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.013 4.483 1.437 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.214 2.192 1.029 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -6.222 0.802 1.379 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.764 1.277 3.806 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.465 4.137 3.105 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.545 -3.875 8.142 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.336 -4.054 6.848 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.058 -4.809 8.436 1.00 0.00 H new HETATM 0 H25 1ZN A 5 1.257 -2.754 8.050 1.00 0.00 H new HETATM 0 H23 1ZN A 5 0.944 0.208 6.766 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.018 -0.935 8.450 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.521 -2.034 5.637 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.800 -0.564 6.968 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.269 3.545 4.772 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.566 -2.609 4.436 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.066 -2.737 3.486 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.123 -3.368 5.149 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.965 0.836 4.803 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -3.853 -0.042 0.932 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.549 0.805 1.797 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.688 -0.965 1.910 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.917 -0.668 3.048 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.450 1.073 2.433 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.419 2.561 2.690 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -3.988 4.524 4.019 1.00 0.00 H new HETATM 119 N FGA A 6 1.486 -2.352 10.513 1.00 0.00 N HETATM 120 CA FGA A 6 1.731 -2.198 11.975 1.00 0.00 C HETATM 121 C FGA A 6 1.525 -3.578 12.636 1.00 0.00 C HETATM 122 O FGA A 6 1.840 -4.622 12.017 1.00 0.00 O HETATM 123 CB FGA A 6 3.093 -1.544 12.376 1.00 0.00 C HETATM 124 CG FGA A 6 3.289 -0.053 12.004 1.00 0.00 C HETATM 125 CD FGA A 6 4.704 0.554 12.179 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.744 1.705 12.625 1.00 0.00 O HETATM 0 HG3 FGA A 6 2.997 0.074 10.962 1.00 0.00 H new HETATM 0 HG2 FGA A 6 2.595 0.536 12.604 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.213 -1.643 13.455 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.895 -2.118 11.912 1.00 0.00 H new HETATM 0 HA FGA A 6 1.010 -1.470 12.348 1.00 0.00 H new HETATM 133 N DAM A 7 5.860 -0.107 11.847 1.00 0.00 N HETATM 134 CM DAM A 7 5.829 -1.524 11.388 1.00 0.00 C HETATM 135 CA DAM A 7 7.174 0.546 11.928 1.00 0.00 C HETATM 136 CB DAM A 7 7.714 0.829 13.124 1.00 0.00 C HETATM 137 C DAM A 7 8.081 0.576 10.669 1.00 0.00 C HETATM 138 O DAM A 7 7.605 0.850 9.563 1.00 0.00 O HETATM 0 HM3 DAM A 7 6.248 -1.591 10.384 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.417 -2.140 12.068 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.799 -1.880 11.375 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.689 1.313 13.181 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.178 0.574 14.038 1.00 0.00 H new TER 144 DAM A 7