USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 Set 1.1: A 3 THR OG1 : rot 180:sc= -0.0542 USER MOD Set 1.2: A 5 SER OG : rot 74:sc= 0.615 USER MOD Single : A 9 GLN : amide:sc= -0.0194 K(o=-0.019,f=-1.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -2.017 -7.641 2.027 1.00 0.00 N HETATM 2 CA NLE A 1 -2.514 -6.464 1.266 1.00 0.00 C HETATM 3 C NLE A 1 -1.775 -5.193 1.673 1.00 0.00 C HETATM 4 O NLE A 1 -1.218 -5.110 2.768 1.00 0.00 O HETATM 5 CB NLE A 1 -4.012 -6.310 1.532 1.00 0.00 C HETATM 6 CG NLE A 1 -4.849 -7.454 0.981 1.00 0.00 C HETATM 7 CD NLE A 1 -5.120 -7.281 -0.504 1.00 0.00 C HETATM 8 CE NLE A 1 -6.404 -6.519 -0.755 1.00 0.00 C HETATM 0 HN2 NLE A 1 -2.420 -8.563 1.860 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.332 -8.399 1.150 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -5.795 -7.507 1.521 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -7.241 -7.061 -0.315 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -6.335 -5.530 -0.302 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.562 -6.416 -1.829 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -4.287 -6.752 -0.967 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.179 -8.260 -0.979 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -4.176 -6.236 2.607 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -4.356 -5.374 1.092 1.00 0.00 H new HETATM 0 HA NLE A 1 -2.334 -6.623 0.203 1.00 0.00 H new HETATM 0 H NLE A 1 -1.273 -7.526 2.716 1.00 0.00 H new ATOM 22 N CYS A 2 -1.773 -4.205 0.782 1.00 0.00 N ATOM 23 CA CYS A 2 -1.102 -2.939 1.049 1.00 0.00 C ATOM 24 C CYS A 2 -2.109 -1.860 1.432 1.00 0.00 C ATOM 25 O CYS A 2 -3.269 -1.906 1.021 1.00 0.00 O ATOM 26 CB CYS A 2 -0.302 -2.493 -0.176 1.00 0.00 C ATOM 27 SG CYS A 2 1.369 -3.215 -0.276 1.00 0.00 S ATOM 0 H CYS A 2 -2.228 -4.258 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.420 -3.088 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.856 -2.760 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.217 -1.406 -0.165 1.00 0.00 H new ATOM 32 N THR A 3 -1.659 -0.890 2.223 1.00 0.00 N ATOM 33 CA THR A 3 -2.521 0.200 2.661 1.00 0.00 C ATOM 34 C THR A 3 -2.874 1.117 1.495 1.00 0.00 C ATOM 35 O THR A 3 -2.002 1.529 0.731 1.00 0.00 O ATOM 36 CB THR A 3 -1.838 1.003 3.769 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.483 1.255 3.443 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.866 0.310 5.114 1.00 0.00 C ATOM 0 H THR A 3 -0.702 -0.838 2.573 1.00 0.00 H new ATOM 0 HA THR A 3 -3.443 -0.232 3.050 1.00 0.00 H new ATOM 0 HB THR A 3 -2.405 1.931 3.845 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.064 1.771 4.163 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.365 0.933 5.855 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.900 0.146 5.417 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.353 -0.649 5.040 1.00 0.00 H new ATOM 46 N ALA A 4 -4.158 1.436 1.366 1.00 0.00 N ATOM 47 CA ALA A 4 -4.625 2.306 0.293 1.00 0.00 C ATOM 48 C ALA A 4 -4.065 3.715 0.449 1.00 0.00 C ATOM 49 O ALA A 4 -4.817 4.680 0.589 1.00 0.00 O ATOM 50 CB ALA A 4 -6.145 2.339 0.264 1.00 0.00 C ATOM 0 H ALA A 4 -4.893 1.105 1.991 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.265 1.902 -0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.479 2.992 -0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.528 1.332 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.519 2.716 1.216 1.00 0.00 H new ATOM 56 N SER A 5 -2.742 3.827 0.426 1.00 0.00 N ATOM 57 CA SER A 5 -2.081 5.119 0.565 1.00 0.00 C ATOM 58 C SER A 5 -1.235 5.432 -0.665 1.00 0.00 C ATOM 59 O SER A 5 -0.935 4.548 -1.466 1.00 0.00 O ATOM 60 CB SER A 5 -1.205 5.135 1.819 1.00 0.00 C ATOM 61 OG SER A 5 -0.167 4.174 1.729 1.00 0.00 O ATOM 0 H SER A 5 -2.106 3.038 0.312 1.00 0.00 H new ATOM 0 HA SER A 5 -2.851 5.885 0.659 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.775 6.128 1.953 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.818 4.932 2.697 1.00 0.00 H new ATOM 0 HG SER A 5 0.519 4.491 1.105 1.00 0.00 H new ATOM 67 N ILE A 6 -0.854 6.697 -0.806 1.00 0.00 N ATOM 68 CA ILE A 6 -0.044 7.129 -1.938 1.00 0.00 C ATOM 69 C ILE A 6 1.293 7.699 -1.471 1.00 0.00 C ATOM 70 O ILE A 6 1.345 8.790 -0.902 1.00 0.00 O ATOM 71 CB ILE A 6 -0.775 8.193 -2.777 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.137 7.667 -3.234 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.071 8.598 -3.974 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.088 6.253 -3.771 1.00 0.00 C ATOM 0 H ILE A 6 -1.093 7.441 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 6 0.134 6.248 -2.555 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.937 9.075 -2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.832 7.705 -2.396 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.532 8.327 -4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.460 9.351 -4.557 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.019 9.010 -3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.261 7.724 -4.597 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.088 5.945 -4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.418 6.213 -4.630 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.723 5.581 -2.994 1.00 0.00 H new ATOM 86 N PRO A 7 2.397 6.969 -1.704 1.00 0.00 N ATOM 87 CA PRO A 7 2.366 5.667 -2.378 1.00 0.00 C ATOM 88 C PRO A 7 1.860 4.552 -1.469 1.00 0.00 C ATOM 89 O PRO A 7 1.933 4.654 -0.244 1.00 0.00 O ATOM 90 CB PRO A 7 3.831 5.433 -2.744 1.00 0.00 C ATOM 91 CG PRO A 7 4.598 6.162 -1.694 1.00 0.00 C ATOM 92 CD PRO A 7 3.766 7.362 -1.324 1.00 0.00 C ATOM 0 HA PRO A 7 1.688 5.663 -3.232 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.074 4.371 -2.748 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.058 5.816 -3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.771 5.526 -0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.576 6.466 -2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.837 7.586 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.090 8.254 -1.860 1.00 0.00 H new ATOM 100 N PRO A 8 1.339 3.469 -2.063 1.00 0.00 N ATOM 101 CA PRO A 8 0.817 2.325 -1.310 1.00 0.00 C ATOM 102 C PRO A 8 1.928 1.495 -0.677 1.00 0.00 C ATOM 103 O PRO A 8 2.926 1.179 -1.325 1.00 0.00 O ATOM 104 CB PRO A 8 0.081 1.511 -2.375 1.00 0.00 C ATOM 105 CG PRO A 8 0.773 1.845 -3.650 1.00 0.00 C ATOM 106 CD PRO A 8 1.218 3.277 -3.520 1.00 0.00 C ATOM 0 HA PRO A 8 0.185 2.635 -0.478 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.134 0.443 -2.164 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.975 1.776 -2.416 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.625 1.186 -3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.104 1.721 -4.501 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.167 3.450 -4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.493 3.964 -3.957 1.00 0.00 H new ATOM 114 N GLN A 9 1.750 1.144 0.593 1.00 0.00 N ATOM 115 CA GLN A 9 2.740 0.350 1.312 1.00 0.00 C ATOM 116 C GLN A 9 2.081 -0.817 2.039 1.00 0.00 C ATOM 117 O GLN A 9 0.876 -0.803 2.293 1.00 0.00 O ATOM 118 CB GLN A 9 3.498 1.226 2.311 1.00 0.00 C ATOM 119 CG GLN A 9 4.961 0.845 2.466 1.00 0.00 C ATOM 120 CD GLN A 9 5.817 1.336 1.314 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.330 2.018 0.412 1.00 0.00 O ATOM 122 NE2 GLN A 9 7.098 0.990 1.339 1.00 0.00 N ATOM 0 H GLN A 9 0.930 1.397 1.145 1.00 0.00 H new ATOM 0 HA GLN A 9 3.444 -0.052 0.583 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.434 2.266 1.991 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.009 1.161 3.283 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.343 1.258 3.400 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.044 -0.239 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.458 0.423 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.722 1.291 0.590 1.00 0.00 H new ATOM 131 N CYS A 10 2.880 -1.824 2.374 1.00 0.00 N ATOM 132 CA CYS A 10 2.377 -3.001 3.074 1.00 0.00 C ATOM 133 C CYS A 10 3.006 -3.120 4.458 1.00 0.00 C ATOM 134 O CYS A 10 4.187 -2.824 4.641 1.00 0.00 O ATOM 135 CB CYS A 10 2.659 -4.264 2.261 1.00 0.00 C ATOM 136 SG CYS A 10 1.332 -4.711 1.094 1.00 0.00 S ATOM 0 H CYS A 10 3.879 -1.849 2.172 1.00 0.00 H new ATOM 0 HA CYS A 10 1.299 -2.889 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.586 -4.125 1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.820 -5.096 2.947 1.00 0.00 H new ATOM 141 N TYR A 11 2.212 -3.556 5.430 1.00 0.00 N ATOM 142 CA TYR A 11 2.693 -3.715 6.797 1.00 0.00 C ATOM 143 C TYR A 11 3.083 -5.164 7.071 1.00 0.00 C ATOM 144 O TYR A 11 2.789 -6.027 6.218 1.00 0.00 O ATOM 145 CB TYR A 11 1.621 -3.266 7.792 1.00 0.00 C ATOM 146 CG TYR A 11 0.210 -3.570 7.339 1.00 0.00 C ATOM 147 CD1 TYR A 11 -0.244 -4.879 7.250 1.00 0.00 C ATOM 148 CD2 TYR A 11 -0.666 -2.546 7.003 1.00 0.00 C ATOM 149 CE1 TYR A 11 -1.533 -5.161 6.837 1.00 0.00 C ATOM 150 CE2 TYR A 11 -1.956 -2.819 6.590 1.00 0.00 C ATOM 151 CZ TYR A 11 -2.385 -4.127 6.508 1.00 0.00 C ATOM 152 OH TYR A 11 -3.669 -4.403 6.097 1.00 0.00 O ATOM 153 OXT TYR A 11 3.682 -5.422 8.137 1.00 0.00 O ATOM 0 H TYR A 11 1.232 -3.806 5.296 1.00 0.00 H new ATOM 0 HA TYR A 11 3.578 -3.090 6.920 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.799 -3.754 8.750 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.717 -2.193 7.958 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.421 -5.690 7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.334 -1.520 7.066 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.871 -6.185 6.772 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.625 -2.012 6.333 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.138 -3.564 5.905 1.00 0.00 H new TER 163 TYR A 11