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 4.042 -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 4.063 -3.073 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.090 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.671 -4.283 3.159 1.00 0.00 C ATOM 32 O SER A 3 2.459 -4.869 4.220 1.00 0.00 O ATOM 33 CB SER A 3 4.730 -3.065 3.923 1.00 0.00 C ATOM 34 OG SER A 3 5.943 -3.663 4.372 1.00 0.00 O ATOM 0 H SER A 3 4.063 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.696 -4.743 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.929 -2.046 3.593 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.029 -2.999 4.755 1.00 0.00 H new ATOM 0 HG SER A 3 6.321 -3.128 5.101 1.00 0.00 H new ATOM 40 N LYS A 4 1.737 -3.973 2.272 1.00 0.00 N ATOM 41 CA LYS A 4 0.344 -4.319 2.501 1.00 0.00 C ATOM 42 C LYS A 4 0.152 -5.820 2.275 1.00 0.00 C ATOM 43 O LYS A 4 -0.782 -6.417 2.808 1.00 0.00 O ATOM 44 CB LYS A 4 -0.573 -3.445 1.643 1.00 0.00 C ATOM 45 CG LYS A 4 -2.043 -3.692 1.985 1.00 0.00 C ATOM 46 CD LYS A 4 -2.525 -2.721 3.066 1.00 0.00 C ATOM 47 CE LYS A 4 -3.976 -3.013 3.457 1.00 0.00 C ATOM 48 NZ LYS A 4 -4.395 -2.142 4.577 1.00 0.00 N ATOM 0 H LYS A 4 1.917 -3.486 1.394 1.00 0.00 H new ATOM 0 HA LYS A 4 0.065 -4.114 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.331 -2.394 1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.401 -3.657 0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.653 -3.576 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.173 -4.718 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.885 -2.802 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.441 -1.696 2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.629 -2.853 2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.078 -4.060 3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.381 -2.353 4.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.782 -2.315 5.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.316 -1.145 4.290 1.00 0.00 H new ATOM 61 N ASP A 5 1.050 -6.386 1.483 1.00 0.00 N ATOM 62 CA ASP A 5 0.991 -7.806 1.179 1.00 0.00 C ATOM 63 C ASP A 5 1.381 -8.606 2.423 1.00 0.00 C ATOM 64 O ASP A 5 0.955 -9.748 2.590 1.00 0.00 O ATOM 65 CB ASP A 5 1.965 -8.170 0.057 1.00 0.00 C ATOM 66 CG ASP A 5 1.367 -9.012 -1.071 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.613 -8.505 -1.916 1.00 0.00 O ATOM 68 OD2 ASP A 5 1.708 -10.256 -1.063 1.00 0.00 O ATOM 0 H ASP A 5 1.823 -5.887 1.042 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.026 -8.042 0.864 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.364 -7.250 -0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.806 -8.713 0.488 1.00 0.00 H new ATOM 74 N ALA A 6 2.187 -7.975 3.264 1.00 0.00 N ATOM 75 CA ALA A 6 2.640 -8.614 4.488 1.00 0.00 C ATOM 76 C ALA A 6 1.430 -8.932 5.370 1.00 0.00 C ATOM 77 O ALA A 6 1.447 -9.902 6.127 1.00 0.00 O ATOM 78 CB ALA A 6 3.652 -7.709 5.193 1.00 0.00 C ATOM 0 H ALA A 6 2.538 -7.028 3.122 1.00 0.00 H new ATOM 0 HA ALA A 6 3.143 -9.555 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.991 -8.189 6.111 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.505 -7.537 4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.182 -6.756 5.434 1.00 0.00 H new ATOM 84 N PHE A 7 0.409 -8.097 5.242 1.00 0.00 N ATOM 85 CA PHE A 7 -0.806 -8.278 6.018 1.00 0.00 C ATOM 86 C PHE A 7 -1.637 -9.441 5.472 1.00 0.00 C ATOM 87 O PHE A 7 -2.481 -9.991 6.178 1.00 0.00 O ATOM 88 CB PHE A 7 -1.614 -6.985 5.890 1.00 0.00 C ATOM 89 CG PHE A 7 -2.045 -6.385 7.230 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.731 -7.145 8.126 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.742 -5.093 7.526 1.00 0.00 C ATOM 92 CE1 PHE A 7 -3.131 -6.589 9.369 1.00 0.00 C ATOM 93 CE2 PHE A 7 -2.142 -4.537 8.769 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.829 -5.296 9.665 1.00 0.00 C ATOM 0 H PHE A 7 0.398 -7.294 4.613 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.556 -8.501 7.055 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.019 -6.249 5.349 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.502 -7.182 5.289 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.971 -8.171 7.891 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.197 -4.490 6.815 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.675 -7.193 10.080 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.901 -3.511 9.004 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.134 -4.872 10.610 1.00 0.00 H new ATOM 104 N ILE A 8 -1.370 -9.781 4.220 1.00 0.00 N ATOM 105 CA ILE A 8 -2.083 -10.868 3.571 1.00 0.00 C ATOM 106 C ILE A 8 -1.553 -12.204 4.096 1.00 0.00 C ATOM 107 O ILE A 8 -2.256 -13.213 4.057 1.00 0.00 O ATOM 108 CB ILE A 8 -2.001 -10.730 2.049 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.960 -9.650 1.545 1.00 0.00 C ATOM 110 CG2 ILE A 8 -2.242 -12.076 1.363 1.00 0.00 C ATOM 111 CD1 ILE A 8 -2.389 -8.940 0.316 1.00 0.00 C ATOM 0 H ILE A 8 -0.669 -9.323 3.637 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.145 -10.827 3.815 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.992 -10.412 1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.921 -10.100 1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.144 -8.923 2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.178 -11.950 0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.487 -12.791 1.690 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.232 -12.447 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.090 -8.177 -0.022 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.440 -8.471 0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.229 -9.665 -0.482 1.00 0.00 H new ATOM 123 N GLY A 9 -0.319 -12.168 4.575 1.00 0.00 N ATOM 124 CA GLY A 9 0.313 -13.363 5.108 1.00 0.00 C ATOM 125 C GLY A 9 -0.296 -13.750 6.457 1.00 0.00 C ATOM 126 O GLY A 9 -0.536 -14.928 6.718 1.00 0.00 O ATOM 0 H GLY A 9 0.261 -11.329 4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.196 -14.186 4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.383 -13.192 5.224 1.00 0.00 H new ATOM 130 N LEU A 10 -0.528 -12.737 7.278 1.00 0.00 N ATOM 131 CA LEU A 10 -1.105 -12.957 8.593 1.00 0.00 C ATOM 132 C LEU A 10 -2.598 -13.259 8.447 1.00 0.00 C ATOM 133 O LEU A 10 -3.121 -14.153 9.111 1.00 0.00 O ATOM 134 CB LEU A 10 -0.805 -11.772 9.515 1.00 0.00 C ATOM 135 CG LEU A 10 -1.851 -11.478 10.591 1.00 0.00 C ATOM 136 CD1 LEU A 10 -1.218 -10.774 11.793 1.00 0.00 C ATOM 137 CD2 LEU A 10 -3.024 -10.683 10.014 1.00 0.00 C ATOM 0 H LEU A 10 -0.327 -11.761 7.058 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.649 -13.825 9.068 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.151 -11.952 10.006 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.685 -10.880 8.900 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.250 -12.428 10.947 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.983 -10.576 12.543 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.445 -11.411 12.222 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.774 -9.832 11.471 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.753 -10.488 10.800 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.660 -9.737 9.613 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.496 -11.257 9.217 1.00 0.00 H new ATOM 149 N MET A 11 -3.241 -12.498 7.575 1.00 0.00 N ATOM 150 CA MET A 11 -4.663 -12.673 7.333 1.00 0.00 C ATOM 151 C MET A 11 -4.932 -13.965 6.559 1.00 0.00 C ATOM 152 O MET A 11 -3.998 -14.646 6.138 1.00 0.00 O ATOM 153 CB MET A 11 -5.197 -11.480 6.538 1.00 0.00 C ATOM 154 CG MET A 11 -5.635 -10.350 7.471 1.00 0.00 C ATOM 155 SD MET A 11 -7.373 -10.507 7.845 1.00 0.00 S ATOM 156 CE MET A 11 -7.287 -10.805 9.603 1.00 0.00 C ATOM 0 H MET A 11 -2.803 -11.758 7.026 1.00 0.00 H new ATOM 0 HA MET A 11 -5.171 -12.735 8.295 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.426 -11.117 5.859 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.040 -11.796 5.924 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.052 -10.381 8.392 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.441 -9.385 7.003 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.294 -10.927 10.001 1.00 0.00 H new ATOM 0 HE2 MET A 11 -6.710 -11.711 9.791 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.804 -9.959 10.092 1.00 0.00 H new TER 166 MET A 11