USER MOD reduce.3.24.130724 H: found=0, std=0, add=41, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 43 hydrogens (0 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 Single : A 7 THR OG1 : rot -6:sc= 0.531 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 1.060 19.316 4.367 1.00 0.00 N ATOM 35 CA GLU A 3 0.181 20.462 4.156 1.00 0.00 C ATOM 36 C GLU A 3 -0.623 20.291 2.867 1.00 0.00 C ATOM 37 O GLU A 3 -0.088 20.440 1.766 1.00 0.00 O ATOM 38 CB GLU A 3 0.993 21.760 4.098 1.00 0.00 C ATOM 39 CG GLU A 3 1.808 22.030 5.354 1.00 0.00 C ATOM 40 CD GLU A 3 2.624 23.306 5.262 1.00 0.00 C ATOM 41 OE1 GLU A 3 2.020 24.392 5.130 1.00 0.00 O ATOM 42 OE2 GLU A 3 3.869 23.218 5.319 1.00 0.00 O ATOM 0 HA GLU A 3 -0.511 20.519 4.996 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.666 21.719 3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.314 22.596 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.137 22.094 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.477 21.189 5.536 1.00 0.00 H new ATOM 49 N GLY A 4 -1.909 19.966 3.015 1.00 0.00 N ATOM 50 CA GLY A 4 -2.769 19.768 1.857 1.00 0.00 C ATOM 51 C GLY A 4 -2.913 18.304 1.461 1.00 0.00 C ATOM 52 O GLY A 4 -3.833 17.951 0.721 1.00 0.00 O ATOM 0 H GLY A 4 -2.369 19.837 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.756 20.179 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.366 20.328 1.013 1.00 0.00 H new ATOM 69 N PHE A 6 -3.962 15.819 3.143 1.00 0.00 N ATOM 70 CA PHE A 6 -4.796 15.220 4.178 1.00 0.00 C ATOM 71 C PHE A 6 -5.303 13.836 3.754 1.00 0.00 C ATOM 72 O PHE A 6 -5.495 12.955 4.595 1.00 0.00 O ATOM 73 CB PHE A 6 -5.964 16.155 4.514 1.00 0.00 C ATOM 74 CG PHE A 6 -6.933 16.379 3.380 1.00 0.00 C ATOM 75 CD1 PHE A 6 -7.800 15.375 2.977 1.00 0.00 C ATOM 76 CD2 PHE A 6 -6.970 17.596 2.716 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.685 15.580 1.936 1.00 0.00 C ATOM 78 CE2 PHE A 6 -7.854 17.806 1.674 1.00 0.00 C ATOM 79 CZ PHE A 6 -8.712 16.797 1.284 1.00 0.00 C ATOM 0 HA PHE A 6 -4.189 15.082 5.073 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.508 15.744 5.364 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.563 17.119 4.828 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.783 14.421 3.483 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.301 18.389 3.016 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.355 14.789 1.632 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.873 18.759 1.165 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.403 16.959 0.470 1.00 0.00 H new ATOM 89 N THR A 7 -5.511 13.656 2.446 1.00 0.00 N ATOM 90 CA THR A 7 -5.988 12.386 1.898 1.00 0.00 C ATOM 91 C THR A 7 -5.046 11.230 2.255 1.00 0.00 C ATOM 92 O THR A 7 -5.494 10.099 2.439 1.00 0.00 O ATOM 93 CB THR A 7 -6.137 12.461 0.363 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.032 13.524 0.009 1.00 0.00 O ATOM 95 CG2 THR A 7 -6.661 11.149 -0.204 1.00 0.00 C ATOM 0 H THR A 7 -5.355 14.380 1.745 1.00 0.00 H new ATOM 0 HA THR A 7 -6.964 12.198 2.345 1.00 0.00 H new ATOM 0 HB THR A 7 -5.151 12.652 -0.061 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.429 13.902 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.755 11.232 -1.287 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.967 10.345 0.039 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.637 10.929 0.229 1.00 0.00 H new ATOM 103 N SER A 8 -3.743 11.530 2.347 1.00 0.00 N ATOM 104 CA SER A 8 -2.713 10.532 2.677 1.00 0.00 C ATOM 105 C SER A 8 -3.150 9.572 3.793 1.00 0.00 C ATOM 106 O SER A 8 -2.724 8.416 3.818 1.00 0.00 O ATOM 107 CB SER A 8 -1.414 11.234 3.085 1.00 0.00 C ATOM 108 OG SER A 8 -0.895 12.014 2.022 1.00 0.00 O ATOM 0 H SER A 8 -3.373 12.468 2.195 1.00 0.00 H new ATOM 0 HA SER A 8 -2.554 9.935 1.779 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.598 11.871 3.950 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.676 10.491 3.388 1.00 0.00 H new ATOM 0 HG SER A 8 -0.067 12.452 2.311 1.00 0.00 H new ATOM 114 N ASP A 9 -3.992 10.060 4.712 1.00 0.00 N ATOM 115 CA ASP A 9 -4.491 9.255 5.835 1.00 0.00 C ATOM 116 C ASP A 9 -5.025 7.884 5.380 1.00 0.00 C ATOM 117 O ASP A 9 -5.069 6.942 6.173 1.00 0.00 O ATOM 118 CB ASP A 9 -5.598 10.023 6.574 1.00 0.00 C ATOM 119 CG ASP A 9 -5.977 9.410 7.918 1.00 0.00 C ATOM 120 OD1 ASP A 9 -5.260 8.504 8.398 1.00 0.00 O ATOM 121 OD2 ASP A 9 -6.986 9.857 8.503 1.00 0.00 O ATOM 0 H ASP A 9 -4.345 11.017 4.699 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.650 9.073 6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.271 11.051 6.733 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.484 10.064 5.941 1.00 0.00 H new ATOM 126 N PHE A 10 -5.439 7.776 4.110 1.00 0.00 N ATOM 127 CA PHE A 10 -5.979 6.521 3.575 1.00 0.00 C ATOM 128 C PHE A 10 -5.038 5.335 3.828 1.00 0.00 C ATOM 129 O PHE A 10 -5.499 4.206 4.006 1.00 0.00 O ATOM 130 CB PHE A 10 -6.285 6.653 2.070 1.00 0.00 C ATOM 131 CG PHE A 10 -5.077 6.858 1.187 1.00 0.00 C ATOM 132 CD1 PHE A 10 -4.146 5.846 1.007 1.00 0.00 C ATOM 133 CD2 PHE A 10 -4.883 8.060 0.524 1.00 0.00 C ATOM 134 CE1 PHE A 10 -3.046 6.031 0.192 1.00 0.00 C ATOM 135 CE2 PHE A 10 -3.785 8.250 -0.293 1.00 0.00 C ATOM 136 CZ PHE A 10 -2.866 7.235 -0.459 1.00 0.00 C ATOM 0 H PHE A 10 -5.410 8.541 3.436 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.909 6.321 4.106 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.808 5.755 1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.968 7.490 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.283 4.901 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.600 8.858 0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.328 5.235 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.646 9.193 -0.801 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.007 7.382 -1.097 1.00 0.00 H new