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 4.039 -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 4.066 -3.073 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.094 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.760 -4.579 2.968 1.00 0.00 C ATOM 32 O SER A 3 2.690 -5.584 3.674 1.00 0.00 O ATOM 33 CB SER A 3 4.393 -2.970 3.991 1.00 0.00 C ATOM 34 OG SER A 3 5.756 -2.554 4.025 1.00 0.00 O ATOM 0 H SER A 3 4.067 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.893 -4.591 2.697 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.747 -2.093 3.968 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.157 -3.515 4.905 1.00 0.00 H new ATOM 0 HG SER A 3 5.906 -1.990 4.812 1.00 0.00 H new ATOM 40 N LYS A 4 1.734 -4.041 2.325 1.00 0.00 N ATOM 41 CA LYS A 4 0.406 -4.624 2.414 1.00 0.00 C ATOM 42 C LYS A 4 0.354 -5.895 1.565 1.00 0.00 C ATOM 43 O LYS A 4 -0.470 -6.775 1.807 1.00 0.00 O ATOM 44 CB LYS A 4 -0.659 -3.591 2.039 1.00 0.00 C ATOM 45 CG LYS A 4 -1.809 -3.598 3.048 1.00 0.00 C ATOM 46 CD LYS A 4 -1.637 -2.485 4.084 1.00 0.00 C ATOM 47 CE LYS A 4 -2.933 -1.691 4.255 1.00 0.00 C ATOM 48 NZ LYS A 4 -3.018 -1.125 5.620 1.00 0.00 N ATOM 0 H LYS A 4 1.796 -3.208 1.740 1.00 0.00 H new ATOM 0 HA LYS A 4 0.187 -4.916 3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.210 -2.598 2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.044 -3.806 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.757 -3.470 2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.850 -4.564 3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.341 -2.916 5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.834 -1.816 3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.974 -0.888 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.790 -2.338 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.904 -0.589 5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.000 -1.896 6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.210 -0.491 5.784 1.00 0.00 H new ATOM 61 N ASP A 5 1.246 -5.952 0.586 1.00 0.00 N ATOM 62 CA ASP A 5 1.313 -7.101 -0.300 1.00 0.00 C ATOM 63 C ASP A 5 1.874 -8.300 0.468 1.00 0.00 C ATOM 64 O ASP A 5 1.581 -9.447 0.135 1.00 0.00 O ATOM 65 CB ASP A 5 2.236 -6.827 -1.489 1.00 0.00 C ATOM 66 CG ASP A 5 1.637 -7.149 -2.860 1.00 0.00 C ATOM 67 OD1 ASP A 5 1.275 -8.301 -3.144 1.00 0.00 O ATOM 68 OD2 ASP A 5 1.547 -6.145 -3.665 1.00 0.00 O ATOM 0 H ASP A 5 1.928 -5.220 0.387 1.00 0.00 H new ATOM 0 HA ASP A 5 0.306 -7.304 -0.665 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.523 -5.776 -1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.149 -7.409 -1.362 1.00 0.00 H new ATOM 74 N ALA A 6 2.671 -7.993 1.481 1.00 0.00 N ATOM 75 CA ALA A 6 3.275 -9.031 2.298 1.00 0.00 C ATOM 76 C ALA A 6 2.173 -9.844 2.980 1.00 0.00 C ATOM 77 O ALA A 6 2.346 -11.033 3.242 1.00 0.00 O ATOM 78 CB ALA A 6 4.237 -8.394 3.303 1.00 0.00 C ATOM 0 H ALA A 6 2.912 -7.040 1.754 1.00 0.00 H new ATOM 0 HA ALA A 6 3.855 -9.717 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.690 -9.173 3.916 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.017 -7.853 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.689 -7.702 3.942 1.00 0.00 H new ATOM 84 N PHE A 7 1.065 -9.170 3.248 1.00 0.00 N ATOM 85 CA PHE A 7 -0.066 -9.815 3.895 1.00 0.00 C ATOM 86 C PHE A 7 -0.809 -10.728 2.917 1.00 0.00 C ATOM 87 O PHE A 7 -1.536 -11.628 3.334 1.00 0.00 O ATOM 88 CB PHE A 7 -1.011 -8.704 4.355 1.00 0.00 C ATOM 89 CG PHE A 7 -1.404 -8.793 5.831 1.00 0.00 C ATOM 90 CD1 PHE A 7 -0.483 -8.534 6.797 1.00 0.00 C ATOM 91 CD2 PHE A 7 -2.675 -9.133 6.177 1.00 0.00 C ATOM 92 CE1 PHE A 7 -0.847 -8.617 8.167 1.00 0.00 C ATOM 93 CE2 PHE A 7 -3.040 -9.216 7.547 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.118 -8.957 8.513 1.00 0.00 C ATOM 0 H PHE A 7 0.925 -8.184 3.029 1.00 0.00 H new ATOM 0 HA PHE A 7 0.280 -10.426 4.729 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.537 -7.739 4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.915 -8.735 3.746 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.526 -8.265 6.522 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.406 -9.340 5.410 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.115 -8.410 8.934 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.049 -9.485 7.822 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.395 -9.021 9.555 1.00 0.00 H new ATOM 104 N ILE A 8 -0.600 -10.464 1.636 1.00 0.00 N ATOM 105 CA ILE A 8 -1.241 -11.250 0.596 1.00 0.00 C ATOM 106 C ILE A 8 -0.538 -12.605 0.480 1.00 0.00 C ATOM 107 O ILE A 8 -1.133 -13.580 0.023 1.00 0.00 O ATOM 108 CB ILE A 8 -1.286 -10.467 -0.718 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.227 -9.265 -0.607 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.657 -11.380 -1.888 1.00 0.00 C ATOM 111 CD1 ILE A 8 -1.788 -8.138 -1.544 1.00 0.00 C ATOM 0 H ILE A 8 0.004 -9.717 1.295 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.280 -11.450 0.857 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.288 -10.077 -0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.244 -9.571 -0.852 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.241 -8.903 0.421 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.682 -10.798 -2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.915 -12.174 -1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.638 -11.819 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.473 -7.296 -1.446 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.780 -7.818 -1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.798 -8.496 -2.573 1.00 0.00 H new ATOM 123 N GLY A 9 0.718 -12.622 0.902 1.00 0.00 N ATOM 124 CA GLY A 9 1.508 -13.840 0.852 1.00 0.00 C ATOM 125 C GLY A 9 1.036 -14.843 1.906 1.00 0.00 C ATOM 126 O GLY A 9 1.018 -16.048 1.657 1.00 0.00 O ATOM 0 H GLY A 9 1.208 -11.811 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.432 -14.286 -0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.559 -13.603 1.015 1.00 0.00 H new ATOM 130 N LEU A 10 0.664 -14.310 3.060 1.00 0.00 N ATOM 131 CA LEU A 10 0.193 -15.144 4.153 1.00 0.00 C ATOM 132 C LEU A 10 -1.205 -15.669 3.822 1.00 0.00 C ATOM 133 O LEU A 10 -1.562 -16.781 4.208 1.00 0.00 O ATOM 134 CB LEU A 10 0.267 -14.382 5.478 1.00 0.00 C ATOM 135 CG LEU A 10 1.453 -13.430 5.640 1.00 0.00 C ATOM 136 CD1 LEU A 10 1.762 -13.185 7.118 1.00 0.00 C ATOM 137 CD2 LEU A 10 2.676 -13.943 4.876 1.00 0.00 C ATOM 0 H LEU A 10 0.679 -13.310 3.262 1.00 0.00 H new ATOM 0 HA LEU A 10 0.839 -16.013 4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.652 -13.808 5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.296 -15.108 6.290 1.00 0.00 H new ATOM 0 HG LEU A 10 1.181 -12.468 5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.609 -12.505 7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.891 -12.744 7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.006 -14.132 7.601 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.505 -13.248 5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.960 -14.923 5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.435 -14.024 3.816 1.00 0.00 H new ATOM 149 N MET A 11 -1.959 -14.844 3.110 1.00 0.00 N ATOM 150 CA MET A 11 -3.310 -15.211 2.723 1.00 0.00 C ATOM 151 C MET A 11 -3.312 -15.981 1.400 1.00 0.00 C ATOM 152 O MET A 11 -2.252 -16.295 0.860 1.00 0.00 O ATOM 153 CB MET A 11 -4.162 -13.948 2.580 1.00 0.00 C ATOM 154 CG MET A 11 -5.522 -14.125 3.257 1.00 0.00 C ATOM 155 SD MET A 11 -6.518 -15.284 2.334 1.00 0.00 S ATOM 156 CE MET A 11 -6.882 -16.470 3.617 1.00 0.00 C ATOM 0 H MET A 11 -1.659 -13.923 2.791 1.00 0.00 H new ATOM 0 HA MET A 11 -3.727 -15.855 3.497 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.639 -13.100 3.023 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.304 -13.719 1.524 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.385 -14.482 4.278 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.033 -13.164 3.321 1.00 0.00 H new ATOM 0 HE1 MET A 11 -7.501 -17.269 3.209 1.00 0.00 H new ATOM 0 HE2 MET A 11 -5.952 -16.891 3.998 1.00 0.00 H new ATOM 0 HE3 MET A 11 -7.416 -15.976 4.429 1.00 0.00 H new TER 166 MET A 11