USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 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= -3.84! (180deg=-3.84!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) 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 3.154 -1.486 -0.791 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 1.174 -2.432 -0.124 1.00 0.00 N ATOM 16 CA PRO A 2 1.593 -3.795 -0.399 1.00 0.00 C ATOM 17 C PRO A 2 1.595 -4.076 -1.903 1.00 0.00 C ATOM 18 O PRO A 2 2.369 -4.902 -2.383 1.00 0.00 O ATOM 19 CB PRO A 2 0.614 -4.670 0.367 1.00 0.00 C ATOM 20 CG PRO A 2 -0.589 -3.788 0.662 1.00 0.00 C ATOM 21 CD PRO A 2 -0.187 -2.347 0.397 1.00 0.00 C ATOM 0 HA PRO A 2 2.617 -3.992 -0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.325 -5.541 -0.221 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.061 -5.042 1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.433 -4.071 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.908 -3.911 1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.857 -1.875 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.226 -1.751 1.309 1.00 0.00 H new ATOM 29 N SER A 3 0.719 -3.372 -2.605 1.00 0.00 N ATOM 30 CA SER A 3 0.609 -3.535 -4.045 1.00 0.00 C ATOM 31 C SER A 3 1.751 -2.794 -4.743 1.00 0.00 C ATOM 32 O SER A 3 2.000 -3.006 -5.929 1.00 0.00 O ATOM 33 CB SER A 3 -0.742 -3.030 -4.555 1.00 0.00 C ATOM 34 OG SER A 3 -1.489 -4.059 -5.196 1.00 0.00 O ATOM 0 H SER A 3 0.079 -2.687 -2.203 1.00 0.00 H new ATOM 0 HA SER A 3 0.679 -4.598 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.318 -2.630 -3.720 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.582 -2.209 -5.254 1.00 0.00 H new ATOM 0 HG SER A 3 -2.345 -3.697 -5.506 1.00 0.00 H new ATOM 40 N LYS A 4 2.416 -1.941 -3.979 1.00 0.00 N ATOM 41 CA LYS A 4 3.526 -1.168 -4.509 1.00 0.00 C ATOM 42 C LYS A 4 4.716 -2.096 -4.758 1.00 0.00 C ATOM 43 O LYS A 4 5.581 -1.797 -5.580 1.00 0.00 O ATOM 44 CB LYS A 4 3.847 0.011 -3.588 1.00 0.00 C ATOM 45 CG LYS A 4 4.015 1.303 -4.389 1.00 0.00 C ATOM 46 CD LYS A 4 2.658 1.866 -4.813 1.00 0.00 C ATOM 47 CE LYS A 4 2.749 3.367 -5.094 1.00 0.00 C ATOM 48 NZ LYS A 4 1.906 3.730 -6.255 1.00 0.00 N ATOM 0 H LYS A 4 2.207 -1.768 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 4 3.259 -0.728 -5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.048 0.134 -2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.760 -0.197 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.547 2.041 -3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.625 1.111 -5.272 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.308 1.346 -5.705 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.924 1.683 -4.028 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.429 3.927 -4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.785 3.644 -5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.980 4.752 -6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.229 3.209 -7.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.915 3.484 -6.055 1.00 0.00 H new ATOM 61 N ASP A 5 4.722 -3.205 -4.033 1.00 0.00 N ATOM 62 CA ASP A 5 5.792 -4.180 -4.165 1.00 0.00 C ATOM 63 C ASP A 5 5.658 -4.899 -5.508 1.00 0.00 C ATOM 64 O ASP A 5 6.648 -5.370 -6.066 1.00 0.00 O ATOM 65 CB ASP A 5 5.718 -5.232 -3.056 1.00 0.00 C ATOM 66 CG ASP A 5 6.718 -5.040 -1.915 1.00 0.00 C ATOM 67 OD1 ASP A 5 7.453 -5.968 -1.547 1.00 0.00 O ATOM 68 OD2 ASP A 5 6.726 -3.862 -1.389 1.00 0.00 O ATOM 0 H ASP A 5 4.003 -3.450 -3.352 1.00 0.00 H new ATOM 0 HA ASP A 5 6.742 -3.650 -4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.710 -5.229 -2.640 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.878 -6.216 -3.498 1.00 0.00 H new ATOM 74 N ALA A 6 4.425 -4.961 -5.990 1.00 0.00 N ATOM 75 CA ALA A 6 4.149 -5.614 -7.258 1.00 0.00 C ATOM 76 C ALA A 6 4.905 -4.891 -8.375 1.00 0.00 C ATOM 77 O ALA A 6 5.293 -5.507 -9.367 1.00 0.00 O ATOM 78 CB ALA A 6 2.639 -5.643 -7.500 1.00 0.00 C ATOM 0 H ALA A 6 3.606 -4.570 -5.525 1.00 0.00 H new ATOM 0 HA ALA A 6 4.496 -6.647 -7.241 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.432 -6.133 -8.451 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.152 -6.193 -6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.255 -4.623 -7.526 1.00 0.00 H new ATOM 84 N PHE A 7 5.091 -3.594 -8.176 1.00 0.00 N ATOM 85 CA PHE A 7 5.793 -2.781 -9.154 1.00 0.00 C ATOM 86 C PHE A 7 7.300 -3.037 -9.101 1.00 0.00 C ATOM 87 O PHE A 7 8.020 -2.734 -10.051 1.00 0.00 O ATOM 88 CB PHE A 7 5.523 -1.318 -8.795 1.00 0.00 C ATOM 89 CG PHE A 7 4.964 -0.487 -9.951 1.00 0.00 C ATOM 90 CD1 PHE A 7 5.804 0.026 -10.889 1.00 0.00 C ATOM 91 CD2 PHE A 7 3.625 -0.260 -10.040 1.00 0.00 C ATOM 92 CE1 PHE A 7 5.284 0.798 -11.962 1.00 0.00 C ATOM 93 CE2 PHE A 7 3.106 0.511 -11.113 1.00 0.00 C ATOM 94 CZ PHE A 7 3.946 1.024 -12.051 1.00 0.00 C ATOM 0 H PHE A 7 4.768 -3.087 -7.352 1.00 0.00 H new ATOM 0 HA PHE A 7 5.446 -3.025 -10.158 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.820 -1.283 -7.962 1.00 0.00 H new ATOM 0 HB3 PHE A 7 6.451 -0.862 -8.449 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.867 -0.153 -10.818 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.958 -0.666 -9.294 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.951 1.205 -12.707 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.043 0.690 -11.184 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.551 1.611 -12.867 1.00 0.00 H new ATOM 104 N ILE A 8 7.734 -3.594 -7.979 1.00 0.00 N ATOM 105 CA ILE A 8 9.142 -3.895 -7.789 1.00 0.00 C ATOM 106 C ILE A 8 9.507 -5.142 -8.597 1.00 0.00 C ATOM 107 O ILE A 8 10.661 -5.323 -8.980 1.00 0.00 O ATOM 108 CB ILE A 8 9.469 -4.010 -6.299 1.00 0.00 C ATOM 109 CG1 ILE A 8 9.414 -2.641 -5.618 1.00 0.00 C ATOM 110 CG2 ILE A 8 10.816 -4.703 -6.085 1.00 0.00 C ATOM 111 CD1 ILE A 8 8.990 -2.774 -4.154 1.00 0.00 C ATOM 0 H ILE A 8 7.135 -3.844 -7.193 1.00 0.00 H new ATOM 0 HA ILE A 8 9.760 -3.079 -8.165 1.00 0.00 H new ATOM 0 HB ILE A 8 8.708 -4.634 -5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.392 -2.163 -5.675 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.712 -1.996 -6.146 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.024 -4.772 -5.017 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.782 -5.705 -6.513 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.603 -4.127 -6.572 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.959 -1.787 -3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.002 -3.230 -4.102 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.707 -3.400 -3.623 1.00 0.00 H new ATOM 123 N GLY A 9 8.500 -5.971 -8.831 1.00 0.00 N ATOM 124 CA GLY A 9 8.700 -7.197 -9.586 1.00 0.00 C ATOM 125 C GLY A 9 8.930 -6.896 -11.068 1.00 0.00 C ATOM 126 O GLY A 9 9.769 -7.525 -11.710 1.00 0.00 O ATOM 0 H GLY A 9 7.544 -5.818 -8.511 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.555 -7.740 -9.184 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.830 -7.844 -9.473 1.00 0.00 H new ATOM 130 N LEU A 10 8.169 -5.933 -11.569 1.00 0.00 N ATOM 131 CA LEU A 10 8.280 -5.541 -12.964 1.00 0.00 C ATOM 132 C LEU A 10 9.550 -4.710 -13.156 1.00 0.00 C ATOM 133 O LEU A 10 10.354 -4.995 -14.042 1.00 0.00 O ATOM 134 CB LEU A 10 7.005 -4.831 -13.423 1.00 0.00 C ATOM 135 CG LEU A 10 6.647 -3.545 -12.677 1.00 0.00 C ATOM 136 CD1 LEU A 10 7.509 -2.375 -13.156 1.00 0.00 C ATOM 137 CD2 LEU A 10 5.152 -3.241 -12.793 1.00 0.00 C ATOM 0 H LEU A 10 7.474 -5.413 -11.034 1.00 0.00 H new ATOM 0 HA LEU A 10 8.375 -6.420 -13.601 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.105 -4.597 -14.483 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.171 -5.527 -13.328 1.00 0.00 H new ATOM 0 HG LEU A 10 6.864 -3.693 -11.619 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.234 -1.473 -12.610 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.560 -2.601 -12.978 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.347 -2.217 -14.222 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.925 -2.321 -12.254 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.886 -3.121 -13.843 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.579 -4.064 -12.365 1.00 0.00 H new ATOM 149 N MET A 11 9.690 -3.699 -12.312 1.00 0.00 N ATOM 150 CA MET A 11 10.849 -2.824 -12.378 1.00 0.00 C ATOM 151 C MET A 11 12.105 -3.539 -11.877 1.00 0.00 C ATOM 152 O MET A 11 13.222 -3.143 -12.205 1.00 0.00 O ATOM 153 CB MET A 11 10.597 -1.577 -11.528 1.00 0.00 C ATOM 154 CG MET A 11 10.763 -0.304 -12.360 1.00 0.00 C ATOM 155 SD MET A 11 9.182 0.499 -12.569 1.00 0.00 S ATOM 156 CE MET A 11 9.084 0.529 -14.351 1.00 0.00 C ATOM 0 H MET A 11 9.021 -3.466 -11.579 1.00 0.00 H new ATOM 0 HA MET A 11 11.007 -2.539 -13.418 1.00 0.00 H new ATOM 0 HB2 MET A 11 9.591 -1.614 -11.111 1.00 0.00 H new ATOM 0 HB3 MET A 11 11.290 -1.559 -10.687 1.00 0.00 H new ATOM 0 HG2 MET A 11 11.462 0.373 -11.869 1.00 0.00 H new ATOM 0 HG3 MET A 11 11.187 -0.549 -13.334 1.00 0.00 H new ATOM 0 HE1 MET A 11 8.150 1.001 -14.656 1.00 0.00 H new ATOM 0 HE2 MET A 11 9.925 1.095 -14.752 1.00 0.00 H new ATOM 0 HE3 MET A 11 9.117 -0.491 -14.734 1.00 0.00 H new TER 166 MET A 11