USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -111:sc= 0 (180deg=-0.0747) USER MOD Single : A 11 MET CE :methyl -99:sc= -0.194 (180deg=-1.17) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.000 0.000 0.000 1.00 0.00 N HETATM 2 CA PCA A 1 1.451 0.000 0.000 1.00 0.00 C HETATM 3 CB PCA A 1 1.847 0.439 1.422 1.00 0.00 C HETATM 4 CG PCA A 1 0.594 0.142 2.257 1.00 0.00 C HETATM 5 CD PCA A 1 -0.515 0.073 1.224 1.00 0.00 C HETATM 6 OE PCA A 1 -1.708 0.172 1.501 1.00 0.00 O HETATM 7 C PCA A 1 2.010 -1.383 -0.350 1.00 0.00 C HETATM 8 O PCA A 1 1.242 -2.331 -0.508 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.347 0.950 0.241 1.00 0.00 H new HETATM 0 HA PCA A 1 1.862 0.671 -0.755 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.712 -0.116 1.786 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.109 1.496 1.456 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.690 -0.795 2.805 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.408 0.924 2.993 1.00 0.00 H new ATOM 15 N PRO A 2 3.362 -1.457 -0.480 1.00 0.00 N ATOM 16 CA PRO A 2 4.013 -2.709 -0.827 1.00 0.00 C ATOM 17 C PRO A 2 4.041 -3.663 0.369 1.00 0.00 C ATOM 18 O PRO A 2 4.046 -4.881 0.197 1.00 0.00 O ATOM 19 CB PRO A 2 5.401 -2.312 -1.302 1.00 0.00 C ATOM 20 CG PRO A 2 5.639 -0.909 -0.769 1.00 0.00 C ATOM 21 CD PRO A 2 4.303 -0.355 -0.300 1.00 0.00 C ATOM 0 HA PRO A 2 3.482 -3.258 -1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.155 -3.005 -0.928 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.462 -2.332 -2.390 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.354 -0.929 0.054 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.065 -0.273 -1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.349 -0.040 0.742 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.009 0.517 -0.884 1.00 0.00 H new ATOM 29 N SER A 3 4.058 -3.073 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.085 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.662 -4.251 3.179 1.00 0.00 C ATOM 32 O SER A 3 2.448 -4.806 4.256 1.00 0.00 O ATOM 33 CB SER A 3 4.758 -3.079 3.914 1.00 0.00 C ATOM 34 OG SER A 3 5.971 -3.696 4.337 1.00 0.00 O ATOM 0 H SER A 3 4.054 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.669 -4.756 2.597 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.965 -2.061 3.584 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.074 -3.007 4.760 1.00 0.00 H new ATOM 0 HG SER A 3 6.371 -3.170 5.061 1.00 0.00 H new ATOM 40 N LYS A 4 1.727 -3.950 2.291 1.00 0.00 N ATOM 41 CA LYS A 4 0.331 -4.267 2.537 1.00 0.00 C ATOM 42 C LYS A 4 0.112 -5.769 2.345 1.00 0.00 C ATOM 43 O LYS A 4 -0.743 -6.365 2.998 1.00 0.00 O ATOM 44 CB LYS A 4 -0.579 -3.397 1.667 1.00 0.00 C ATOM 45 CG LYS A 4 -2.032 -3.482 2.137 1.00 0.00 C ATOM 46 CD LYS A 4 -2.942 -2.615 1.265 1.00 0.00 C ATOM 47 CE LYS A 4 -3.610 -3.449 0.170 1.00 0.00 C ATOM 48 NZ LYS A 4 -2.835 -3.369 -1.088 1.00 0.00 N ATOM 0 H LYS A 4 1.909 -3.490 1.399 1.00 0.00 H new ATOM 0 HA LYS A 4 0.064 -4.034 3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.241 -2.361 1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.510 -3.718 0.628 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.369 -4.518 2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.102 -3.158 3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.705 -2.145 1.885 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.360 -1.812 0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.686 -4.488 0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.626 -3.092 0.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.376 -2.833 -1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.930 -2.889 -0.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.653 -4.329 -1.445 1.00 0.00 H new ATOM 61 N ASP A 5 0.901 -6.339 1.445 1.00 0.00 N ATOM 62 CA ASP A 5 0.804 -7.760 1.158 1.00 0.00 C ATOM 63 C ASP A 5 1.363 -8.554 2.341 1.00 0.00 C ATOM 64 O ASP A 5 0.702 -9.454 2.857 1.00 0.00 O ATOM 65 CB ASP A 5 1.618 -8.128 -0.084 1.00 0.00 C ATOM 66 CG ASP A 5 3.136 -8.100 0.105 1.00 0.00 C ATOM 67 OD1 ASP A 5 3.684 -7.186 0.739 1.00 0.00 O ATOM 68 OD2 ASP A 5 3.771 -9.084 -0.436 1.00 0.00 O ATOM 0 H ASP A 5 1.610 -5.842 0.905 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.246 -7.998 0.985 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.326 -9.127 -0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.355 -7.442 -0.889 1.00 0.00 H new ATOM 74 N ALA A 6 2.574 -8.191 2.737 1.00 0.00 N ATOM 75 CA ALA A 6 3.229 -8.858 3.849 1.00 0.00 C ATOM 76 C ALA A 6 2.337 -8.767 5.089 1.00 0.00 C ATOM 77 O ALA A 6 2.410 -9.619 5.974 1.00 0.00 O ATOM 78 CB ALA A 6 4.608 -8.236 4.077 1.00 0.00 C ATOM 0 H ALA A 6 3.119 -7.443 2.307 1.00 0.00 H new ATOM 0 HA ALA A 6 3.380 -9.914 3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.099 -8.736 4.911 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.213 -8.352 3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.496 -7.176 4.305 1.00 0.00 H new ATOM 84 N PHE A 7 1.515 -7.728 5.113 1.00 0.00 N ATOM 85 CA PHE A 7 0.610 -7.516 6.230 1.00 0.00 C ATOM 86 C PHE A 7 -0.574 -8.483 6.167 1.00 0.00 C ATOM 87 O PHE A 7 -1.211 -8.757 7.184 1.00 0.00 O ATOM 88 CB PHE A 7 0.089 -6.082 6.116 1.00 0.00 C ATOM 89 CG PHE A 7 0.217 -5.269 7.406 1.00 0.00 C ATOM 90 CD1 PHE A 7 1.414 -5.197 8.048 1.00 0.00 C ATOM 91 CD2 PHE A 7 -0.866 -4.618 7.910 1.00 0.00 C ATOM 92 CE1 PHE A 7 1.533 -4.443 9.246 1.00 0.00 C ATOM 93 CE2 PHE A 7 -0.746 -3.864 9.107 1.00 0.00 C ATOM 94 CZ PHE A 7 0.450 -3.792 9.750 1.00 0.00 C ATOM 0 H PHE A 7 1.457 -7.024 4.377 1.00 0.00 H new ATOM 0 HA PHE A 7 1.133 -7.686 7.171 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.632 -5.571 5.321 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.959 -6.110 5.819 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.274 -5.713 7.647 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.816 -4.675 7.400 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.483 -4.387 9.757 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.606 -3.347 9.507 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.540 -3.218 10.661 1.00 0.00 H new ATOM 104 N ILE A 8 -0.834 -8.973 4.964 1.00 0.00 N ATOM 105 CA ILE A 8 -1.930 -9.904 4.756 1.00 0.00 C ATOM 106 C ILE A 8 -1.530 -11.283 5.284 1.00 0.00 C ATOM 107 O ILE A 8 -2.390 -12.096 5.619 1.00 0.00 O ATOM 108 CB ILE A 8 -2.358 -9.908 3.287 1.00 0.00 C ATOM 109 CG1 ILE A 8 -3.217 -8.684 2.963 1.00 0.00 C ATOM 110 CG2 ILE A 8 -3.063 -11.216 2.925 1.00 0.00 C ATOM 111 CD1 ILE A 8 -2.955 -8.192 1.538 1.00 0.00 C ATOM 0 H ILE A 8 -0.304 -8.743 4.123 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.809 -9.590 5.319 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.462 -9.844 2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.272 -8.935 3.077 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.001 -7.885 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.357 -11.193 1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.386 -12.053 3.094 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.950 -11.336 3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.578 -7.321 1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.905 -7.919 1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.195 -8.985 0.829 1.00 0.00 H new ATOM 123 N GLY A 9 -0.225 -11.503 5.342 1.00 0.00 N ATOM 124 CA GLY A 9 0.299 -12.770 5.824 1.00 0.00 C ATOM 125 C GLY A 9 0.118 -12.898 7.337 1.00 0.00 C ATOM 126 O GLY A 9 -0.094 -13.996 7.850 1.00 0.00 O ATOM 0 H GLY A 9 0.485 -10.826 5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.210 -13.593 5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.357 -12.849 5.573 1.00 0.00 H new ATOM 130 N LEU A 10 0.207 -11.761 8.011 1.00 0.00 N ATOM 131 CA LEU A 10 0.055 -11.732 9.455 1.00 0.00 C ATOM 132 C LEU A 10 -1.423 -11.897 9.812 1.00 0.00 C ATOM 133 O LEU A 10 -1.764 -12.629 10.739 1.00 0.00 O ATOM 134 CB LEU A 10 0.691 -10.468 10.036 1.00 0.00 C ATOM 135 CG LEU A 10 0.049 -9.919 11.312 1.00 0.00 C ATOM 136 CD1 LEU A 10 1.062 -9.124 12.138 1.00 0.00 C ATOM 137 CD2 LEU A 10 -1.199 -9.095 10.987 1.00 0.00 C ATOM 0 H LEU A 10 0.383 -10.852 7.583 1.00 0.00 H new ATOM 0 HA LEU A 10 0.588 -12.567 9.910 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.741 -10.675 10.242 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.663 -9.688 9.275 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.272 -10.763 11.923 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.580 -8.745 13.039 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.893 -9.772 12.416 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.436 -8.287 11.548 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.636 -8.717 11.911 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.925 -8.257 10.345 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.926 -9.723 10.473 1.00 0.00 H new ATOM 149 N MET A 11 -2.262 -11.203 9.056 1.00 0.00 N ATOM 150 CA MET A 11 -3.696 -11.262 9.281 1.00 0.00 C ATOM 151 C MET A 11 -4.265 -12.612 8.838 1.00 0.00 C ATOM 152 O MET A 11 -5.413 -12.694 8.406 1.00 0.00 O ATOM 153 CB MET A 11 -4.382 -10.139 8.502 1.00 0.00 C ATOM 154 CG MET A 11 -5.549 -9.552 9.299 1.00 0.00 C ATOM 155 SD MET A 11 -7.003 -9.450 8.268 1.00 0.00 S ATOM 156 CE MET A 11 -7.940 -10.824 8.918 1.00 0.00 C ATOM 0 H MET A 11 -1.976 -10.597 8.287 1.00 0.00 H new ATOM 0 HA MET A 11 -3.883 -11.142 10.348 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.660 -9.354 8.276 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.745 -10.522 7.548 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.754 -10.174 10.170 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.285 -8.561 9.669 1.00 0.00 H new ATOM 0 HE1 MET A 11 -7.812 -11.691 8.269 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.585 -11.065 9.920 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.996 -10.556 8.962 1.00 0.00 H new TER 166 MET A 11