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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl -150:sc= -0.219 (180deg=-1.19) 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 -3.662 0.369 1.00 0.00 C ATOM 18 O PRO A 2 4.041 -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 -0.770 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 -0.929 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.461 -2.332 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.354 -0.929 0.053 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.065 -0.273 -1.546 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.349 -0.039 0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.008 0.516 -0.886 1.00 0.00 H new ATOM 29 N SER A 3 4.065 -3.072 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.093 -3.854 2.779 1.00 0.00 C ATOM 31 C SER A 3 2.670 -4.245 3.183 1.00 0.00 C ATOM 32 O SER A 3 2.460 -4.821 4.250 1.00 0.00 O ATOM 33 CB SER A 3 4.772 -3.080 3.911 1.00 0.00 C ATOM 34 OG SER A 3 5.996 -3.689 4.315 1.00 0.00 O ATOM 0 H SER A 3 4.066 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.673 -4.758 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.966 -2.058 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.097 -3.021 4.765 1.00 0.00 H new ATOM 0 HG SER A 3 6.399 -3.164 5.038 1.00 0.00 H new ATOM 40 N LYS A 4 1.730 -3.917 2.309 1.00 0.00 N ATOM 41 CA LYS A 4 0.333 -4.228 2.562 1.00 0.00 C ATOM 42 C LYS A 4 0.168 -5.743 2.698 1.00 0.00 C ATOM 43 O LYS A 4 -0.723 -6.213 3.404 1.00 0.00 O ATOM 44 CB LYS A 4 -0.557 -3.607 1.483 1.00 0.00 C ATOM 45 CG LYS A 4 -0.655 -4.521 0.260 1.00 0.00 C ATOM 46 CD LYS A 4 -1.994 -5.260 0.234 1.00 0.00 C ATOM 47 CE LYS A 4 -2.505 -5.418 -1.200 1.00 0.00 C ATOM 48 NZ LYS A 4 -3.852 -4.819 -1.339 1.00 0.00 N ATOM 0 H LYS A 4 1.908 -3.439 1.425 1.00 0.00 H new ATOM 0 HA LYS A 4 0.009 -3.786 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.553 -3.427 1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.153 -2.639 1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.544 -3.931 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.162 -5.242 0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.881 -6.242 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.727 -4.713 0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.814 -4.939 -1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.541 -6.475 -1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.184 -4.935 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.512 -5.295 -0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.807 -3.806 -1.106 1.00 0.00 H new ATOM 61 N ASP A 5 1.041 -6.465 2.011 1.00 0.00 N ATOM 62 CA ASP A 5 1.003 -7.917 2.047 1.00 0.00 C ATOM 63 C ASP A 5 1.404 -8.399 3.443 1.00 0.00 C ATOM 64 O ASP A 5 0.996 -9.477 3.872 1.00 0.00 O ATOM 65 CB ASP A 5 1.985 -8.518 1.039 1.00 0.00 C ATOM 66 CG ASP A 5 1.358 -8.976 -0.279 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.690 -8.196 -0.974 1.00 0.00 O ATOM 68 OD2 ASP A 5 1.581 -10.208 -0.590 1.00 0.00 O ATOM 0 H ASP A 5 1.779 -6.072 1.426 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.010 -8.235 1.798 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.756 -7.779 0.820 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.483 -9.370 1.503 1.00 0.00 H new ATOM 74 N ALA A 6 2.198 -7.577 4.112 1.00 0.00 N ATOM 75 CA ALA A 6 2.659 -7.906 5.451 1.00 0.00 C ATOM 76 C ALA A 6 1.453 -8.035 6.383 1.00 0.00 C ATOM 77 O ALA A 6 1.485 -8.803 7.343 1.00 0.00 O ATOM 78 CB ALA A 6 3.652 -6.843 5.925 1.00 0.00 C ATOM 0 H ALA A 6 2.534 -6.684 3.753 1.00 0.00 H new ATOM 0 HA ALA A 6 3.181 -8.863 5.453 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.998 -7.090 6.929 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.504 -6.812 5.245 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.163 -5.869 5.939 1.00 0.00 H new ATOM 84 N PHE A 7 0.417 -7.271 6.068 1.00 0.00 N ATOM 85 CA PHE A 7 -0.797 -7.290 6.866 1.00 0.00 C ATOM 86 C PHE A 7 -1.605 -8.562 6.604 1.00 0.00 C ATOM 87 O PHE A 7 -2.442 -8.949 7.418 1.00 0.00 O ATOM 88 CB PHE A 7 -1.628 -6.076 6.445 1.00 0.00 C ATOM 89 CG PHE A 7 -2.070 -5.190 7.611 1.00 0.00 C ATOM 90 CD1 PHE A 7 -1.143 -4.674 8.462 1.00 0.00 C ATOM 91 CD2 PHE A 7 -3.390 -4.918 7.796 1.00 0.00 C ATOM 92 CE1 PHE A 7 -1.554 -3.851 9.545 1.00 0.00 C ATOM 93 CE2 PHE A 7 -3.800 -4.095 8.878 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.873 -3.579 9.730 1.00 0.00 C ATOM 0 H PHE A 7 0.394 -6.635 5.271 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.546 -7.263 7.926 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.046 -5.475 5.746 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.512 -6.422 5.909 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.095 -4.890 8.315 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.126 -5.328 7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.818 -3.441 10.221 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.848 -3.879 9.025 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.185 -2.953 10.553 1.00 0.00 H new ATOM 104 N ILE A 8 -1.328 -9.177 5.463 1.00 0.00 N ATOM 105 CA ILE A 8 -2.019 -10.397 5.084 1.00 0.00 C ATOM 106 C ILE A 8 -1.468 -11.566 5.903 1.00 0.00 C ATOM 107 O ILE A 8 -2.152 -12.569 6.098 1.00 0.00 O ATOM 108 CB ILE A 8 -1.934 -10.613 3.571 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.818 -9.612 2.825 1.00 0.00 C ATOM 110 CG2 ILE A 8 -2.269 -12.059 3.204 1.00 0.00 C ATOM 111 CD1 ILE A 8 -2.248 -9.304 1.439 1.00 0.00 C ATOM 0 H ILE A 8 -0.634 -8.853 4.789 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.082 -10.319 5.313 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.906 -10.432 3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.826 -10.015 2.726 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.898 -8.691 3.402 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.201 -12.185 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.564 -12.731 3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.281 -12.293 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.895 -8.590 0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.250 -8.879 1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.192 -10.223 0.856 1.00 0.00 H new ATOM 123 N GLY A 9 -0.236 -11.398 6.360 1.00 0.00 N ATOM 124 CA GLY A 9 0.415 -12.426 7.154 1.00 0.00 C ATOM 125 C GLY A 9 -0.176 -12.487 8.564 1.00 0.00 C ATOM 126 O GLY A 9 -0.358 -13.570 9.118 1.00 0.00 O ATOM 0 H GLY A 9 0.329 -10.565 6.195 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.301 -13.394 6.666 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.484 -12.223 7.213 1.00 0.00 H new ATOM 130 N LEU A 10 -0.461 -11.311 9.103 1.00 0.00 N ATOM 131 CA LEU A 10 -1.028 -11.217 10.437 1.00 0.00 C ATOM 132 C LEU A 10 -2.502 -11.622 10.390 1.00 0.00 C ATOM 133 O LEU A 10 -2.980 -12.344 11.263 1.00 0.00 O ATOM 134 CB LEU A 10 -0.791 -9.823 11.023 1.00 0.00 C ATOM 135 CG LEU A 10 -1.854 -9.317 12.000 1.00 0.00 C ATOM 136 CD1 LEU A 10 -1.263 -8.294 12.972 1.00 0.00 C ATOM 137 CD2 LEU A 10 -3.067 -8.762 11.252 1.00 0.00 C ATOM 0 H LEU A 10 -0.310 -10.415 8.640 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.528 -11.911 11.113 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.172 -9.824 11.533 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.715 -9.113 10.200 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.201 -10.162 12.594 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.040 -7.950 13.655 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.457 -8.757 13.542 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.871 -7.445 12.412 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.807 -8.409 11.970 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.755 -7.934 10.616 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.505 -9.547 10.636 1.00 0.00 H new ATOM 149 N MET A 11 -3.183 -11.139 9.360 1.00 0.00 N ATOM 150 CA MET A 11 -4.593 -11.441 9.187 1.00 0.00 C ATOM 151 C MET A 11 -4.786 -12.845 8.611 1.00 0.00 C ATOM 152 O MET A 11 -5.916 -13.287 8.407 1.00 0.00 O ATOM 153 CB MET A 11 -5.225 -10.412 8.248 1.00 0.00 C ATOM 154 CG MET A 11 -5.879 -9.277 9.038 1.00 0.00 C ATOM 155 SD MET A 11 -7.452 -9.813 9.689 1.00 0.00 S ATOM 156 CE MET A 11 -8.384 -9.952 8.173 1.00 0.00 C ATOM 0 H MET A 11 -2.783 -10.541 8.637 1.00 0.00 H new ATOM 0 HA MET A 11 -5.076 -11.399 10.163 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.463 -10.005 7.583 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.970 -10.898 7.619 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.225 -8.967 9.853 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.019 -8.409 8.394 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.436 -9.750 8.373 1.00 0.00 H new ATOM 0 HE2 MET A 11 -8.007 -9.231 7.447 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.278 -10.960 7.772 1.00 0.00 H new TER 166 MET A 11