USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 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+ 149:sc= -0.118 (180deg=-0.755) 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 -4.880 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 -0.301 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 -1.544 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.349 -0.038 0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.009 0.516 -0.886 1.00 0.00 H new ATOM 29 N SER A 3 4.068 -3.072 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.096 -3.854 2.779 1.00 0.00 C ATOM 31 C SER A 3 2.757 -4.568 2.976 1.00 0.00 C ATOM 32 O SER A 3 2.680 -5.564 3.693 1.00 0.00 O ATOM 33 CB SER A 3 4.410 -2.972 3.989 1.00 0.00 C ATOM 34 OG SER A 3 5.007 -3.713 5.050 1.00 0.00 O ATOM 0 H SER A 3 4.071 -2.061 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.887 -4.598 2.690 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.080 -2.167 3.687 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.492 -2.505 4.345 1.00 0.00 H new ATOM 0 HG SER A 3 5.193 -3.114 5.803 1.00 0.00 H new ATOM 40 N LYS A 4 1.735 -4.029 2.327 1.00 0.00 N ATOM 41 CA LYS A 4 0.403 -4.602 2.421 1.00 0.00 C ATOM 42 C LYS A 4 0.349 -5.894 1.604 1.00 0.00 C ATOM 43 O LYS A 4 -0.480 -6.764 1.866 1.00 0.00 O ATOM 44 CB LYS A 4 -0.653 -3.572 2.014 1.00 0.00 C ATOM 45 CG LYS A 4 -2.063 -4.147 2.161 1.00 0.00 C ATOM 46 CD LYS A 4 -2.452 -4.277 3.635 1.00 0.00 C ATOM 47 CE LYS A 4 -3.334 -3.107 4.075 1.00 0.00 C ATOM 48 NZ LYS A 4 -4.616 -3.118 3.337 1.00 0.00 N ATOM 0 H LYS A 4 1.803 -3.202 1.734 1.00 0.00 H new ATOM 0 HA LYS A 4 0.175 -4.868 3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.554 -2.680 2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.487 -3.264 0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.777 -3.503 1.648 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.113 -5.124 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.982 -5.216 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.553 -4.311 4.250 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.524 -3.170 5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.814 -2.165 3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.366 -2.721 3.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.525 -2.545 2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.860 -4.096 3.079 1.00 0.00 H new ATOM 61 N ASP A 5 1.244 -5.979 0.631 1.00 0.00 N ATOM 62 CA ASP A 5 1.309 -7.151 -0.226 1.00 0.00 C ATOM 63 C ASP A 5 1.860 -8.333 0.574 1.00 0.00 C ATOM 64 O ASP A 5 1.563 -9.486 0.268 1.00 0.00 O ATOM 65 CB ASP A 5 2.238 -6.911 -1.418 1.00 0.00 C ATOM 66 CG ASP A 5 1.653 -7.288 -2.780 1.00 0.00 C ATOM 67 OD1 ASP A 5 1.615 -8.469 -3.154 1.00 0.00 O ATOM 68 OD2 ASP A 5 1.218 -6.295 -3.480 1.00 0.00 O ATOM 0 H ASP A 5 1.930 -5.255 0.417 1.00 0.00 H new ATOM 0 HA ASP A 5 0.303 -7.359 -0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.514 -5.857 -1.437 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.156 -7.478 -1.264 1.00 0.00 H new ATOM 74 N ALA A 6 2.654 -8.004 1.582 1.00 0.00 N ATOM 75 CA ALA A 6 3.250 -9.024 2.428 1.00 0.00 C ATOM 76 C ALA A 6 2.141 -9.814 3.126 1.00 0.00 C ATOM 77 O ALA A 6 2.306 -10.998 3.419 1.00 0.00 O ATOM 78 CB ALA A 6 4.210 -8.367 3.422 1.00 0.00 C ATOM 0 H ALA A 6 2.899 -7.046 1.832 1.00 0.00 H new ATOM 0 HA ALA A 6 3.830 -9.727 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.657 -9.132 4.056 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.995 -7.843 2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.662 -7.657 4.041 1.00 0.00 H new ATOM 84 N PHE A 7 1.034 -9.128 3.371 1.00 0.00 N ATOM 85 CA PHE A 7 -0.102 -9.751 4.029 1.00 0.00 C ATOM 86 C PHE A 7 -0.846 -10.685 3.071 1.00 0.00 C ATOM 87 O PHE A 7 -1.579 -11.570 3.507 1.00 0.00 O ATOM 88 CB PHE A 7 -1.044 -8.624 4.457 1.00 0.00 C ATOM 89 CG PHE A 7 -1.443 -8.674 5.934 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.414 -9.532 6.347 1.00 0.00 C ATOM 91 CD2 PHE A 7 -0.826 -7.860 6.832 1.00 0.00 C ATOM 92 CE1 PHE A 7 -2.784 -9.578 7.717 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.197 -7.907 8.203 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.167 -8.765 8.616 1.00 0.00 C ATOM 0 H PHE A 7 0.900 -8.147 3.126 1.00 0.00 H new ATOM 0 HA PHE A 7 0.239 -10.342 4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.565 -7.666 4.253 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.946 -8.666 3.846 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.903 -10.178 5.633 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.055 -7.179 6.504 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.556 -10.259 8.045 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.708 -7.261 8.917 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.448 -8.801 9.658 1.00 0.00 H new ATOM 104 N ILE A 8 -0.630 -10.454 1.784 1.00 0.00 N ATOM 105 CA ILE A 8 -1.270 -11.263 0.762 1.00 0.00 C ATOM 106 C ILE A 8 -0.574 -12.623 0.683 1.00 0.00 C ATOM 107 O ILE A 8 -1.172 -13.607 0.248 1.00 0.00 O ATOM 108 CB ILE A 8 -1.305 -10.513 -0.571 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.229 -9.295 -0.491 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.691 -11.450 -1.718 1.00 0.00 C ATOM 111 CD1 ILE A 8 -1.784 -8.204 -1.467 1.00 0.00 C ATOM 0 H ILE A 8 -0.021 -9.718 1.426 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.311 -11.452 1.023 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.301 -10.143 -0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.252 -9.595 -0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.230 -8.901 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.708 -10.892 -2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.961 -12.257 -1.790 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.679 -11.870 -1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.457 -7.350 -1.390 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.769 -7.889 -1.223 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.808 -8.594 -2.484 1.00 0.00 H new ATOM 123 N GLY A 9 0.680 -12.636 1.111 1.00 0.00 N ATOM 124 CA GLY A 9 1.464 -13.859 1.095 1.00 0.00 C ATOM 125 C GLY A 9 0.943 -14.858 2.131 1.00 0.00 C ATOM 126 O GLY A 9 0.779 -16.040 1.831 1.00 0.00 O ATOM 0 H GLY A 9 1.172 -11.819 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.426 -14.307 0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.509 -13.628 1.301 1.00 0.00 H new ATOM 130 N LEU A 10 0.698 -14.346 3.328 1.00 0.00 N ATOM 131 CA LEU A 10 0.200 -15.179 4.410 1.00 0.00 C ATOM 132 C LEU A 10 -1.280 -15.485 4.171 1.00 0.00 C ATOM 133 O LEU A 10 -1.723 -16.616 4.365 1.00 0.00 O ATOM 134 CB LEU A 10 0.482 -14.524 5.763 1.00 0.00 C ATOM 135 CG LEU A 10 -0.524 -14.824 6.876 1.00 0.00 C ATOM 136 CD1 LEU A 10 0.129 -14.701 8.254 1.00 0.00 C ATOM 137 CD2 LEU A 10 -1.764 -13.935 6.749 1.00 0.00 C ATOM 0 H LEU A 10 0.835 -13.365 3.573 1.00 0.00 H new ATOM 0 HA LEU A 10 0.725 -16.134 4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.470 -14.840 6.098 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.524 -13.444 5.620 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.855 -15.857 6.767 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.608 -14.919 9.027 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.955 -15.409 8.330 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.506 -13.687 8.389 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.463 -14.169 7.552 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.469 -12.888 6.817 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.244 -14.115 5.787 1.00 0.00 H new ATOM 149 N MET A 11 -2.004 -14.457 3.754 1.00 0.00 N ATOM 150 CA MET A 11 -3.425 -14.602 3.487 1.00 0.00 C ATOM 151 C MET A 11 -3.668 -15.070 2.051 1.00 0.00 C ATOM 152 O MET A 11 -4.709 -14.773 1.465 1.00 0.00 O ATOM 153 CB MET A 11 -4.127 -13.261 3.713 1.00 0.00 C ATOM 154 CG MET A 11 -5.647 -13.430 3.709 1.00 0.00 C ATOM 155 SD MET A 11 -6.373 -12.455 5.016 1.00 0.00 S ATOM 156 CE MET A 11 -6.550 -13.707 6.276 1.00 0.00 C ATOM 0 H MET A 11 -1.633 -13.520 3.594 1.00 0.00 H new ATOM 0 HA MET A 11 -3.828 -15.352 4.167 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.807 -12.835 4.664 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.834 -12.557 2.934 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.053 -13.122 2.746 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.905 -14.481 3.842 1.00 0.00 H new ATOM 0 HE1 MET A 11 -6.992 -13.265 7.169 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.195 -14.505 5.908 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.570 -14.117 6.522 1.00 0.00 H new TER 166 MET A 11