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 0.718 -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 1.673 -2.691 -4.749 1.00 0.00 C ATOM 32 O SER A 3 1.680 -2.591 -5.975 1.00 0.00 O ATOM 33 CB SER A 3 -0.787 -3.149 -4.538 1.00 0.00 C ATOM 34 OG SER A 3 -1.490 -4.265 -5.078 1.00 0.00 O ATOM 0 H SER A 3 0.077 -2.688 -2.203 1.00 0.00 H new ATOM 0 HA SER A 3 0.772 -4.586 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.359 -2.725 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.701 -2.372 -5.298 1.00 0.00 H new ATOM 0 HG SER A 3 -2.377 -3.978 -5.380 1.00 0.00 H new ATOM 40 N LYS A 4 2.547 -2.105 -3.944 1.00 0.00 N ATOM 41 CA LYS A 4 3.613 -1.273 -4.475 1.00 0.00 C ATOM 42 C LYS A 4 4.693 -2.166 -5.090 1.00 0.00 C ATOM 43 O LYS A 4 5.301 -1.806 -6.096 1.00 0.00 O ATOM 44 CB LYS A 4 4.140 -0.324 -3.396 1.00 0.00 C ATOM 45 CG LYS A 4 3.098 0.739 -3.044 1.00 0.00 C ATOM 46 CD LYS A 4 3.141 1.900 -4.039 1.00 0.00 C ATOM 47 CE LYS A 4 1.896 1.908 -4.927 1.00 0.00 C ATOM 48 NZ LYS A 4 1.794 3.186 -5.667 1.00 0.00 N ATOM 0 H LYS A 4 2.539 -2.190 -2.928 1.00 0.00 H new ATOM 0 HA LYS A 4 3.236 -0.633 -5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.401 -0.892 -2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.053 0.158 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.104 0.292 -3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.280 1.112 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.213 2.844 -3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.034 1.819 -4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.939 1.076 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.005 1.763 -4.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.943 3.174 -6.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.731 3.974 -4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.636 3.309 -6.265 1.00 0.00 H new ATOM 61 N ASP A 5 4.897 -3.312 -4.458 1.00 0.00 N ATOM 62 CA ASP A 5 5.893 -4.259 -4.931 1.00 0.00 C ATOM 63 C ASP A 5 5.489 -4.769 -6.316 1.00 0.00 C ATOM 64 O ASP A 5 6.285 -4.727 -7.253 1.00 0.00 O ATOM 65 CB ASP A 5 5.995 -5.465 -3.994 1.00 0.00 C ATOM 66 CG ASP A 5 4.803 -6.423 -4.043 1.00 0.00 C ATOM 67 OD1 ASP A 5 3.641 -5.995 -4.099 1.00 0.00 O ATOM 68 OD2 ASP A 5 5.110 -7.676 -4.019 1.00 0.00 O ATOM 0 H ASP A 5 4.390 -3.606 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 5 6.855 -3.747 -4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.900 -6.021 -4.239 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.110 -5.104 -2.972 1.00 0.00 H new ATOM 74 N ALA A 6 4.253 -5.239 -6.401 1.00 0.00 N ATOM 75 CA ALA A 6 3.734 -5.756 -7.656 1.00 0.00 C ATOM 76 C ALA A 6 3.853 -4.678 -8.735 1.00 0.00 C ATOM 77 O ALA A 6 3.943 -4.990 -9.921 1.00 0.00 O ATOM 78 CB ALA A 6 2.291 -6.225 -7.457 1.00 0.00 C ATOM 0 H ALA A 6 3.596 -5.273 -5.621 1.00 0.00 H new ATOM 0 HA ALA A 6 4.315 -6.618 -7.986 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.901 -6.613 -8.398 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.265 -7.011 -6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.678 -5.386 -7.129 1.00 0.00 H new ATOM 84 N PHE A 7 3.850 -3.432 -8.285 1.00 0.00 N ATOM 85 CA PHE A 7 3.957 -2.307 -9.197 1.00 0.00 C ATOM 86 C PHE A 7 5.390 -2.150 -9.710 1.00 0.00 C ATOM 87 O PHE A 7 5.615 -1.566 -10.769 1.00 0.00 O ATOM 88 CB PHE A 7 3.571 -1.053 -8.409 1.00 0.00 C ATOM 89 CG PHE A 7 2.530 -0.176 -9.107 1.00 0.00 C ATOM 90 CD1 PHE A 7 1.292 -0.672 -9.376 1.00 0.00 C ATOM 91 CD2 PHE A 7 2.842 1.100 -9.459 1.00 0.00 C ATOM 92 CE1 PHE A 7 0.326 0.143 -10.024 1.00 0.00 C ATOM 93 CE2 PHE A 7 1.876 1.915 -10.107 1.00 0.00 C ATOM 94 CZ PHE A 7 0.639 1.419 -10.376 1.00 0.00 C ATOM 0 H PHE A 7 3.775 -3.177 -7.300 1.00 0.00 H new ATOM 0 HA PHE A 7 3.306 -2.464 -10.057 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.184 -1.353 -7.435 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.467 -0.460 -8.227 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.044 -1.685 -9.097 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.825 1.494 -9.246 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.657 -0.250 -10.237 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.124 2.928 -10.386 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.095 2.038 -10.869 1.00 0.00 H new ATOM 104 N ILE A 8 6.324 -2.683 -8.935 1.00 0.00 N ATOM 105 CA ILE A 8 7.729 -2.610 -9.297 1.00 0.00 C ATOM 106 C ILE A 8 8.016 -3.615 -10.414 1.00 0.00 C ATOM 107 O ILE A 8 8.974 -3.453 -11.168 1.00 0.00 O ATOM 108 CB ILE A 8 8.611 -2.796 -8.061 1.00 0.00 C ATOM 109 CG1 ILE A 8 8.415 -1.646 -7.070 1.00 0.00 C ATOM 110 CG2 ILE A 8 10.079 -2.968 -8.456 1.00 0.00 C ATOM 111 CD1 ILE A 8 8.527 -0.292 -7.772 1.00 0.00 C ATOM 0 H ILE A 8 6.135 -3.167 -8.058 1.00 0.00 H new ATOM 0 HA ILE A 8 7.971 -1.621 -9.687 1.00 0.00 H new ATOM 0 HB ILE A 8 8.304 -3.712 -7.557 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.438 -1.733 -6.595 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.162 -1.712 -6.279 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.684 -3.098 -7.559 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.184 -3.845 -9.095 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.417 -2.083 -8.996 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.384 0.508 -7.045 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.514 -0.198 -8.225 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.763 -0.219 -8.546 1.00 0.00 H new ATOM 123 N GLY A 9 7.168 -4.631 -10.484 1.00 0.00 N ATOM 124 CA GLY A 9 7.319 -5.663 -11.497 1.00 0.00 C ATOM 125 C GLY A 9 6.986 -5.119 -12.887 1.00 0.00 C ATOM 126 O GLY A 9 7.667 -5.436 -13.861 1.00 0.00 O ATOM 0 H GLY A 9 6.375 -4.762 -9.856 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.341 -6.042 -11.486 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.665 -6.504 -11.265 1.00 0.00 H new ATOM 130 N LEU A 10 5.939 -4.308 -12.936 1.00 0.00 N ATOM 131 CA LEU A 10 5.507 -3.717 -14.191 1.00 0.00 C ATOM 132 C LEU A 10 6.549 -2.697 -14.654 1.00 0.00 C ATOM 133 O LEU A 10 6.761 -2.521 -15.853 1.00 0.00 O ATOM 134 CB LEU A 10 4.098 -3.138 -14.053 1.00 0.00 C ATOM 135 CG LEU A 10 3.138 -3.916 -13.152 1.00 0.00 C ATOM 136 CD1 LEU A 10 1.682 -3.627 -13.524 1.00 0.00 C ATOM 137 CD2 LEU A 10 3.450 -5.414 -13.182 1.00 0.00 C ATOM 0 H LEU A 10 5.377 -4.046 -12.126 1.00 0.00 H new ATOM 0 HA LEU A 10 5.439 -4.479 -14.968 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.181 -2.121 -13.670 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.656 -3.069 -15.047 1.00 0.00 H new ATOM 0 HG LEU A 10 3.282 -3.577 -12.126 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.020 -4.193 -12.868 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.482 -2.562 -13.410 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.506 -3.921 -14.559 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.753 -5.944 -12.533 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.351 -5.786 -14.202 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.469 -5.580 -12.833 1.00 0.00 H new ATOM 149 N MET A 11 7.173 -2.051 -13.680 1.00 0.00 N ATOM 150 CA MET A 11 8.188 -1.054 -13.973 1.00 0.00 C ATOM 151 C MET A 11 9.558 -1.706 -14.165 1.00 0.00 C ATOM 152 O MET A 11 9.647 -2.873 -14.543 1.00 0.00 O ATOM 153 CB MET A 11 8.259 -0.045 -12.824 1.00 0.00 C ATOM 154 CG MET A 11 8.055 1.383 -13.335 1.00 0.00 C ATOM 155 SD MET A 11 6.345 1.860 -13.148 1.00 0.00 S ATOM 156 CE MET A 11 6.130 2.830 -14.630 1.00 0.00 C ATOM 0 H MET A 11 6.995 -2.199 -12.687 1.00 0.00 H new ATOM 0 HA MET A 11 7.916 -0.546 -14.898 1.00 0.00 H new ATOM 0 HB2 MET A 11 7.498 -0.281 -12.080 1.00 0.00 H new ATOM 0 HB3 MET A 11 9.226 -0.122 -12.326 1.00 0.00 H new ATOM 0 HG2 MET A 11 8.695 2.071 -12.783 1.00 0.00 H new ATOM 0 HG3 MET A 11 8.347 1.448 -14.383 1.00 0.00 H new ATOM 0 HE1 MET A 11 5.109 3.208 -14.672 1.00 0.00 H new ATOM 0 HE2 MET A 11 6.827 3.668 -14.621 1.00 0.00 H new ATOM 0 HE3 MET A 11 6.323 2.207 -15.504 1.00 0.00 H new TER 166 MET A 11