USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 hydrogens (4 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 3 DAL HB1 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 3 DAL H : A 3 DAL N : A 2 SER C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -124:sc= 1.21 (180deg=0.428) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.943 6.734 -1.203 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.510 7.136 -1.302 1.00 0.00 C ATOM 3 C PHE A 1 9.142 7.993 -0.093 1.00 0.00 C ATOM 4 O PHE A 1 9.656 7.791 1.008 1.00 0.00 O ATOM 5 CB PHE A 1 8.643 5.878 -1.345 1.00 0.00 C ATOM 6 CG PHE A 1 9.245 4.858 -0.429 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.936 3.763 -0.955 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.122 5.018 0.953 1.00 0.00 C ATOM 9 CE1 PHE A 1 10.504 2.818 -0.093 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.689 4.075 1.817 1.00 0.00 C ATOM 11 CZ PHE A 1 10.381 2.976 1.294 1.00 0.00 C ATOM 0 H1 PHE A 1 11.448 7.035 -2.061 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.374 7.186 -0.371 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.008 5.700 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 1 9.343 7.717 -2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 1 7.623 6.109 -1.037 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.589 5.489 -2.362 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.031 3.646 -2.024 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.590 5.868 1.354 1.00 0.00 H new ATOM 0 HE1 PHE A 1 11.036 1.969 -0.496 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.593 4.195 2.886 1.00 0.00 H new ATOM 0 HZ PHE A 1 10.821 2.249 1.961 1.00 0.00 H new ATOM 23 N SER A 2 8.257 8.957 -0.316 1.00 0.00 N ATOM 24 CA SER A 2 7.826 9.862 0.746 1.00 0.00 C ATOM 25 C SER A 2 6.853 9.177 1.704 1.00 0.00 C ATOM 26 O SER A 2 5.898 9.793 2.178 1.00 0.00 O ATOM 27 CB SER A 2 7.160 11.095 0.131 1.00 0.00 C ATOM 28 OG SER A 2 8.121 12.134 0.000 1.00 0.00 O ATOM 0 H SER A 2 7.823 9.133 -1.222 1.00 0.00 H new ATOM 0 HA SER A 2 8.707 10.159 1.315 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.741 10.847 -0.844 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.333 11.427 0.759 1.00 0.00 H new ATOM 0 HG SER A 2 7.697 12.924 -0.395 1.00 0.00 H new HETATM 34 N DAL A 3 7.105 7.905 1.991 1.00 0.00 N HETATM 35 CA DAL A 3 6.244 7.151 2.904 1.00 0.00 C HETATM 36 CB DAL A 3 6.587 7.500 4.354 1.00 0.00 C HETATM 37 C DAL A 3 6.417 5.651 2.691 1.00 0.00 C HETATM 38 O DAL A 3 7.449 5.082 3.043 1.00 0.00 O HETATM 0 HB3 DAL A 3 7.629 7.247 4.552 1.00 0.00 H new HETATM 0 HB2 DAL A 3 6.435 8.567 4.517 1.00 0.00 H new HETATM 0 HA DAL A 3 5.208 7.420 2.698 1.00 0.00 H new ATOM 43 N LEU A 4 5.397 5.016 2.120 1.00 0.00 N ATOM 44 CA LEU A 4 5.445 3.578 1.867 1.00 0.00 C ATOM 45 C LEU A 4 4.054 2.985 1.914 1.00 0.00 C ATOM 46 O LEU A 4 3.622 2.308 0.980 1.00 0.00 O ATOM 47 CB LEU A 4 6.351 2.891 2.898 1.00 0.00 C ATOM 48 CG LEU A 4 5.967 1.415 3.039 1.00 0.00 C ATOM 49 CD1 LEU A 4 6.035 0.737 1.670 1.00 0.00 C ATOM 50 CD2 LEU A 4 6.944 0.733 3.998 1.00 0.00 C ATOM 0 H LEU A 4 4.533 5.470 1.825 1.00 0.00 H new ATOM 0 HA LEU A 4 5.857 3.413 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.393 2.975 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.262 3.391 3.862 1.00 0.00 H new ATOM 0 HG LEU A 4 4.953 1.334 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.762 -0.313 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.343 1.228 0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.049 0.812 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.676 -0.318 4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.957 0.812 3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.896 1.219 4.973 1.00 0.00 H new ATOM 62 N ALA A 5 3.359 3.235 3.003 1.00 0.00 N ATOM 63 CA ALA A 5 2.018 2.714 3.159 1.00 0.00 C ATOM 64 C ALA A 5 1.137 3.716 3.890 1.00 0.00 C ATOM 65 O ALA A 5 0.107 4.149 3.372 1.00 0.00 O ATOM 66 CB ALA A 5 2.084 1.406 3.931 1.00 0.00 C ATOM 0 H ALA A 5 3.697 3.792 3.788 1.00 0.00 H new ATOM 0 HA ALA A 5 1.581 2.537 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.078 1.005 4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.695 0.690 3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.526 1.584 4.911 1.00 0.00 H new ATOM 72 N LEU A 6 1.547 4.083 5.098 1.00 0.00 N ATOM 73 CA LEU A 6 0.782 5.038 5.886 1.00 0.00 C ATOM 74 C LEU A 6 1.693 5.816 6.834 1.00 0.00 C ATOM 75 O LEU A 6 1.596 5.677 8.053 1.00 0.00 O ATOM 76 CB LEU A 6 -0.294 4.302 6.684 1.00 0.00 C ATOM 77 CG LEU A 6 0.185 2.886 7.005 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.456 2.958 7.849 1.00 0.00 C ATOM 79 CD2 LEU A 6 -0.904 2.145 7.784 1.00 0.00 C ATOM 0 H LEU A 6 2.395 3.738 5.548 1.00 0.00 H new ATOM 0 HA LEU A 6 0.310 5.748 5.207 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.510 4.842 7.606 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.222 4.262 6.113 1.00 0.00 H new ATOM 0 HG LEU A 6 0.395 2.353 6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.798 1.949 8.078 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.231 3.487 7.295 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.247 3.490 8.777 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.564 1.135 8.014 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.114 2.677 8.712 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.811 2.094 7.182 1.00 0.00 H new ATOM 91 N CYS A 7 2.576 6.634 6.268 1.00 0.00 N ATOM 92 CA CYS A 7 3.497 7.430 7.074 1.00 0.00 C ATOM 93 C CYS A 7 2.773 8.618 7.701 1.00 0.00 C ATOM 94 O CYS A 7 3.315 9.305 8.568 1.00 0.00 O ATOM 95 CB CYS A 7 4.646 7.944 6.204 1.00 0.00 C ATOM 96 SG CYS A 7 5.530 6.545 5.474 1.00 0.00 S ATOM 0 H CYS A 7 2.673 6.763 5.261 1.00 0.00 H new ATOM 0 HA CYS A 7 3.893 6.795 7.866 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.258 8.592 5.418 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.329 8.545 6.804 1.00 0.00 H new ATOM 101 N ALA A 8 1.547 8.855 7.250 1.00 0.00 N ATOM 102 CA ALA A 8 0.750 9.963 7.764 1.00 0.00 C ATOM 103 C ALA A 8 -0.633 9.476 8.180 1.00 0.00 C ATOM 104 O ALA A 8 -0.900 8.298 8.012 1.00 0.00 O ATOM 105 CB ALA A 8 0.610 11.044 6.691 1.00 0.00 C ATOM 106 OXT ALA A 8 -1.405 10.291 8.656 1.00 0.00 O ATOM 0 H ALA A 8 1.084 8.297 6.532 1.00 0.00 H new ATOM 0 HA ALA A 8 1.255 10.379 8.636 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.014 11.869 7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.598 11.410 6.413 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.118 10.624 5.813 1.00 0.00 H new TER 112 ALA A 8