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= 0 (180deg=0) 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 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 4.037 -4.881 0.197 1.00 0.00 O ATOM 19 CB PRO A 2 5.401 -2.312 -1.303 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 -0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.461 -2.331 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.353 -0.930 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 4.069 -3.073 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.097 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.741 -4.527 3.002 1.00 0.00 C ATOM 32 O SER A 3 2.646 -5.514 3.730 1.00 0.00 O ATOM 33 CB SER A 3 4.460 -2.981 3.982 1.00 0.00 C ATOM 34 OG SER A 3 5.074 -3.736 5.024 1.00 0.00 O ATOM 0 H SER A 3 4.073 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.864 -4.622 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.136 -2.187 3.663 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.560 -2.499 4.365 1.00 0.00 H new ATOM 0 HG SER A 3 5.292 -3.143 5.773 1.00 0.00 H new ATOM 40 N LYS A 4 1.726 -3.966 2.363 1.00 0.00 N ATOM 41 CA LYS A 4 0.379 -4.500 2.482 1.00 0.00 C ATOM 42 C LYS A 4 0.355 -5.935 1.952 1.00 0.00 C ATOM 43 O LYS A 4 -0.505 -6.727 2.334 1.00 0.00 O ATOM 44 CB LYS A 4 -0.626 -3.574 1.795 1.00 0.00 C ATOM 45 CG LYS A 4 -1.973 -3.591 2.522 1.00 0.00 C ATOM 46 CD LYS A 4 -2.929 -4.600 1.881 1.00 0.00 C ATOM 47 CE LYS A 4 -4.359 -4.396 2.386 1.00 0.00 C ATOM 48 NZ LYS A 4 -5.106 -5.673 2.354 1.00 0.00 N ATOM 0 H LYS A 4 1.808 -3.147 1.761 1.00 0.00 H new ATOM 0 HA LYS A 4 0.076 -4.541 3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.233 -2.557 1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.764 -3.885 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.821 -3.844 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.417 -2.596 2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.903 -4.493 0.797 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.600 -5.614 2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.340 -4.004 3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.867 -3.655 1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.074 -5.517 2.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.140 -6.031 1.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.629 -6.369 2.962 1.00 0.00 H new ATOM 61 N ASP A 5 1.311 -6.227 1.082 1.00 0.00 N ATOM 62 CA ASP A 5 1.410 -7.553 0.496 1.00 0.00 C ATOM 63 C ASP A 5 1.886 -8.542 1.562 1.00 0.00 C ATOM 64 O ASP A 5 1.591 -9.734 1.484 1.00 0.00 O ATOM 65 CB ASP A 5 2.420 -7.573 -0.652 1.00 0.00 C ATOM 66 CG ASP A 5 1.806 -7.630 -2.053 1.00 0.00 C ATOM 67 OD1 ASP A 5 1.229 -8.651 -2.456 1.00 0.00 O ATOM 68 OD2 ASP A 5 1.940 -6.554 -2.751 1.00 0.00 O ATOM 0 H ASP A 5 2.024 -5.568 0.769 1.00 0.00 H new ATOM 0 HA ASP A 5 0.426 -7.829 0.116 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.045 -6.683 -0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.076 -8.434 -0.524 1.00 0.00 H new ATOM 74 N ALA A 6 2.615 -8.011 2.533 1.00 0.00 N ATOM 75 CA ALA A 6 3.134 -8.832 3.613 1.00 0.00 C ATOM 76 C ALA A 6 1.967 -9.454 4.382 1.00 0.00 C ATOM 77 O ALA A 6 2.091 -10.550 4.927 1.00 0.00 O ATOM 78 CB ALA A 6 4.038 -7.984 4.511 1.00 0.00 C ATOM 0 H ALA A 6 2.858 -7.022 2.594 1.00 0.00 H new ATOM 0 HA ALA A 6 3.740 -9.647 3.217 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.427 -8.600 5.321 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.868 -7.590 3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.464 -7.157 4.928 1.00 0.00 H new ATOM 84 N PHE A 7 0.859 -8.728 4.402 1.00 0.00 N ATOM 85 CA PHE A 7 -0.329 -9.194 5.096 1.00 0.00 C ATOM 86 C PHE A 7 -1.023 -10.307 4.307 1.00 0.00 C ATOM 87 O PHE A 7 -1.797 -11.081 4.869 1.00 0.00 O ATOM 88 CB PHE A 7 -1.278 -7.999 5.210 1.00 0.00 C ATOM 89 CG PHE A 7 -1.783 -7.740 6.631 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.734 -8.546 7.173 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.279 -6.702 7.352 1.00 0.00 C ATOM 92 CE1 PHE A 7 -3.202 -8.305 8.492 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.747 -6.461 8.671 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.699 -7.267 9.213 1.00 0.00 C ATOM 0 H PHE A 7 0.759 -7.820 3.948 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.057 -9.593 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.767 -7.107 4.848 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.134 -8.164 4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.134 -9.370 6.600 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.523 -6.062 6.921 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.957 -8.946 8.923 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.347 -5.637 9.244 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.056 -7.083 10.216 1.00 0.00 H new ATOM 104 N ILE A 8 -0.720 -10.352 3.018 1.00 0.00 N ATOM 105 CA ILE A 8 -1.305 -11.358 2.147 1.00 0.00 C ATOM 106 C ILE A 8 -0.624 -12.704 2.401 1.00 0.00 C ATOM 107 O ILE A 8 -1.203 -13.756 2.136 1.00 0.00 O ATOM 108 CB ILE A 8 -1.243 -10.903 0.687 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.343 -9.884 0.383 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.293 -12.101 -0.263 1.00 0.00 C ATOM 111 CD1 ILE A 8 -1.820 -8.767 -0.522 1.00 0.00 C ATOM 0 H ILE A 8 -0.077 -9.709 2.556 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.364 -11.488 2.372 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.288 -10.403 0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.184 -10.384 -0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.716 -9.458 1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.247 -11.750 -1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.446 -12.758 -0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.222 -12.650 -0.107 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.622 -8.056 -0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.995 -8.254 -0.027 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.470 -9.194 -1.462 1.00 0.00 H new ATOM 123 N GLY A 9 0.596 -12.627 2.912 1.00 0.00 N ATOM 124 CA GLY A 9 1.361 -13.827 3.205 1.00 0.00 C ATOM 125 C GLY A 9 0.715 -14.627 4.338 1.00 0.00 C ATOM 126 O GLY A 9 0.649 -15.854 4.277 1.00 0.00 O ATOM 0 H GLY A 9 1.073 -11.753 3.131 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.429 -14.446 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.379 -13.555 3.482 1.00 0.00 H new ATOM 130 N LEU A 10 0.254 -13.900 5.345 1.00 0.00 N ATOM 131 CA LEU A 10 -0.386 -14.527 6.489 1.00 0.00 C ATOM 132 C LEU A 10 -1.793 -14.981 6.097 1.00 0.00 C ATOM 133 O LEU A 10 -2.148 -16.145 6.281 1.00 0.00 O ATOM 134 CB LEU A 10 -0.357 -13.590 7.698 1.00 0.00 C ATOM 135 CG LEU A 10 -1.633 -13.543 8.541 1.00 0.00 C ATOM 136 CD1 LEU A 10 -2.697 -12.667 7.877 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.151 -14.954 8.831 1.00 0.00 C ATOM 0 H LEU A 10 0.311 -12.883 5.393 1.00 0.00 H new ATOM 0 HA LEU A 10 0.163 -15.419 6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.470 -13.887 8.343 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.141 -12.581 7.346 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.392 -13.085 9.500 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.594 -12.651 8.497 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.315 -11.652 7.765 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.942 -13.073 6.895 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.058 -14.892 9.432 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.371 -15.461 7.892 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.392 -15.515 9.377 1.00 0.00 H new ATOM 149 N MET A 11 -2.556 -14.040 5.562 1.00 0.00 N ATOM 150 CA MET A 11 -3.917 -14.329 5.141 1.00 0.00 C ATOM 151 C MET A 11 -3.937 -14.976 3.755 1.00 0.00 C ATOM 152 O MET A 11 -3.587 -14.338 2.763 1.00 0.00 O ATOM 153 CB MET A 11 -4.728 -13.032 5.112 1.00 0.00 C ATOM 154 CG MET A 11 -6.098 -13.227 5.765 1.00 0.00 C ATOM 155 SD MET A 11 -7.367 -13.303 4.513 1.00 0.00 S ATOM 156 CE MET A 11 -8.362 -14.637 5.159 1.00 0.00 C ATOM 0 H MET A 11 -2.258 -13.076 5.410 1.00 0.00 H new ATOM 0 HA MET A 11 -4.357 -15.027 5.853 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.182 -12.246 5.633 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.856 -12.702 4.081 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.102 -14.144 6.354 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.302 -12.406 6.452 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.206 -14.817 4.493 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.757 -15.541 5.231 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.732 -14.369 6.148 1.00 0.00 H new TER 166 MET A 11