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 4.038 -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 4.067 -3.072 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.096 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.733 -4.510 3.014 1.00 0.00 C ATOM 32 O SER A 3 2.633 -5.499 3.738 1.00 0.00 O ATOM 33 CB SER A 3 4.480 -2.986 3.979 1.00 0.00 C ATOM 34 OG SER A 3 5.018 -3.759 5.048 1.00 0.00 O ATOM 0 H SER A 3 4.069 -2.061 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.853 -4.631 2.672 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.211 -2.240 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.602 -2.444 4.330 1.00 0.00 H new ATOM 0 HG SER A 3 5.252 -3.168 5.794 1.00 0.00 H new ATOM 40 N LYS A 4 1.719 -3.932 2.387 1.00 0.00 N ATOM 41 CA LYS A 4 0.367 -4.448 2.518 1.00 0.00 C ATOM 42 C LYS A 4 0.301 -5.853 1.917 1.00 0.00 C ATOM 43 O LYS A 4 -0.567 -6.646 2.277 1.00 0.00 O ATOM 44 CB LYS A 4 -0.641 -3.471 1.909 1.00 0.00 C ATOM 45 CG LYS A 4 -2.068 -4.009 2.028 1.00 0.00 C ATOM 46 CD LYS A 4 -3.033 -2.909 2.473 1.00 0.00 C ATOM 47 CE LYS A 4 -4.294 -2.903 1.607 1.00 0.00 C ATOM 48 NZ LYS A 4 -5.360 -2.101 2.248 1.00 0.00 N ATOM 0 H LYS A 4 1.806 -3.112 1.787 1.00 0.00 H new ATOM 0 HA LYS A 4 0.094 -4.538 3.570 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.569 -2.507 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.399 -3.301 0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.389 -4.413 1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.092 -4.831 2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.306 -3.060 3.518 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.539 -1.939 2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.065 -2.493 0.623 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.642 -3.925 1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.209 -2.108 1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.590 -2.509 3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.031 -1.122 2.372 1.00 0.00 H new ATOM 61 N ASP A 5 1.231 -6.119 1.012 1.00 0.00 N ATOM 62 CA ASP A 5 1.290 -7.415 0.357 1.00 0.00 C ATOM 63 C ASP A 5 1.770 -8.466 1.360 1.00 0.00 C ATOM 64 O ASP A 5 1.445 -9.646 1.231 1.00 0.00 O ATOM 65 CB ASP A 5 2.273 -7.396 -0.815 1.00 0.00 C ATOM 66 CG ASP A 5 1.718 -7.939 -2.133 1.00 0.00 C ATOM 67 OD1 ASP A 5 1.018 -8.962 -2.158 1.00 0.00 O ATOM 68 OD2 ASP A 5 2.035 -7.257 -3.181 1.00 0.00 O ATOM 0 H ASP A 5 1.950 -5.459 0.717 1.00 0.00 H new ATOM 0 HA ASP A 5 0.293 -7.652 -0.013 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.606 -6.370 -0.974 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.153 -7.978 -0.541 1.00 0.00 H new ATOM 74 N ALA A 6 2.534 -8.001 2.337 1.00 0.00 N ATOM 75 CA ALA A 6 3.062 -8.886 3.361 1.00 0.00 C ATOM 76 C ALA A 6 1.900 -9.523 4.126 1.00 0.00 C ATOM 77 O ALA A 6 2.014 -10.648 4.611 1.00 0.00 O ATOM 78 CB ALA A 6 4.004 -8.103 4.277 1.00 0.00 C ATOM 0 H ALA A 6 2.800 -7.022 2.441 1.00 0.00 H new ATOM 0 HA ALA A 6 3.642 -9.692 2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.400 -8.767 5.045 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.827 -7.696 3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.457 -7.287 4.750 1.00 0.00 H new ATOM 84 N PHE A 7 0.809 -8.777 4.210 1.00 0.00 N ATOM 85 CA PHE A 7 -0.373 -9.255 4.908 1.00 0.00 C ATOM 86 C PHE A 7 -1.109 -10.311 4.080 1.00 0.00 C ATOM 87 O PHE A 7 -1.888 -11.095 4.620 1.00 0.00 O ATOM 88 CB PHE A 7 -1.293 -8.049 5.108 1.00 0.00 C ATOM 89 CG PHE A 7 -1.753 -7.850 6.553 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.434 -8.839 7.192 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.481 -6.685 7.200 1.00 0.00 C ATOM 92 CE1 PHE A 7 -2.861 -8.655 8.534 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.909 -6.500 8.541 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.590 -7.490 9.180 1.00 0.00 C ATOM 0 H PHE A 7 0.718 -7.845 3.806 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.087 -9.710 5.856 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.774 -7.150 4.776 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.170 -8.164 4.471 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.650 -9.764 6.679 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.939 -5.900 6.693 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.401 -9.441 9.041 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.694 -5.574 9.054 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.915 -7.350 10.200 1.00 0.00 H new ATOM 104 N ILE A 8 -0.835 -10.297 2.784 1.00 0.00 N ATOM 105 CA ILE A 8 -1.462 -11.243 1.877 1.00 0.00 C ATOM 106 C ILE A 8 -0.809 -12.616 2.048 1.00 0.00 C ATOM 107 O ILE A 8 -1.421 -13.641 1.751 1.00 0.00 O ATOM 108 CB ILE A 8 -1.420 -10.717 0.441 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.135 -9.369 0.329 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.985 -11.749 -0.538 1.00 0.00 C ATOM 111 CD1 ILE A 8 -3.538 -9.441 0.936 1.00 0.00 C ATOM 0 H ILE A 8 -0.187 -9.646 2.340 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.519 -11.359 2.119 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.378 -10.552 0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.553 -8.601 0.839 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.203 -9.075 -0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.944 -11.350 -1.551 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.394 -12.664 -0.484 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.020 -11.970 -0.277 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.025 -8.470 0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.125 -10.193 0.408 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.465 -9.712 1.989 1.00 0.00 H new ATOM 123 N GLY A 9 0.426 -12.593 2.528 1.00 0.00 N ATOM 124 CA GLY A 9 1.169 -13.823 2.742 1.00 0.00 C ATOM 125 C GLY A 9 0.583 -14.621 3.909 1.00 0.00 C ATOM 126 O GLY A 9 0.373 -15.828 3.796 1.00 0.00 O ATOM 0 H GLY A 9 0.931 -11.742 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.147 -14.428 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.214 -13.590 2.944 1.00 0.00 H new ATOM 130 N LEU A 10 0.334 -13.915 5.002 1.00 0.00 N ATOM 131 CA LEU A 10 -0.224 -14.542 6.187 1.00 0.00 C ATOM 132 C LEU A 10 -1.709 -14.828 5.957 1.00 0.00 C ATOM 133 O LEU A 10 -2.202 -15.896 6.315 1.00 0.00 O ATOM 134 CB LEU A 10 0.053 -13.688 7.426 1.00 0.00 C ATOM 135 CG LEU A 10 -0.991 -13.767 8.542 1.00 0.00 C ATOM 136 CD1 LEU A 10 -0.366 -13.445 9.901 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.190 -12.868 8.235 1.00 0.00 C ATOM 0 H LEU A 10 0.509 -12.914 5.091 1.00 0.00 H new ATOM 0 HA LEU A 10 0.260 -15.501 6.374 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.019 -13.982 7.837 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.143 -12.648 7.113 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.361 -14.791 8.592 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.129 -13.508 10.677 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.429 -14.160 10.115 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.049 -12.437 9.881 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.917 -12.943 9.044 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.856 -11.835 8.142 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.653 -13.185 7.301 1.00 0.00 H new ATOM 149 N MET A 11 -2.380 -13.854 5.359 1.00 0.00 N ATOM 150 CA MET A 11 -3.799 -13.988 5.077 1.00 0.00 C ATOM 151 C MET A 11 -4.039 -14.963 3.922 1.00 0.00 C ATOM 152 O MET A 11 -5.184 -15.254 3.579 1.00 0.00 O ATOM 153 CB MET A 11 -4.380 -12.618 4.718 1.00 0.00 C ATOM 154 CG MET A 11 -5.901 -12.689 4.571 1.00 0.00 C ATOM 155 SD MET A 11 -6.634 -11.133 5.049 1.00 0.00 S ATOM 156 CE MET A 11 -7.557 -11.654 6.485 1.00 0.00 C ATOM 0 H MET A 11 -1.967 -12.970 5.062 1.00 0.00 H new ATOM 0 HA MET A 11 -4.292 -14.380 5.967 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.119 -11.895 5.491 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.937 -12.264 3.787 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.164 -12.923 3.539 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.297 -13.493 5.191 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.080 -10.798 6.912 1.00 0.00 H new ATOM 0 HE2 MET A 11 -8.282 -12.415 6.195 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.874 -12.068 7.226 1.00 0.00 H new TER 166 MET A 11