USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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 SER OG : rot 180:sc= -0.0384 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 8.600 -1.105 7.265 1.00 60.02 N ATOM 76 CA GLY A 5 9.611 -0.312 7.938 1.00 5.33 C ATOM 77 C GLY A 5 9.796 1.053 7.304 1.00 72.42 C ATOM 78 O GLY A 5 10.825 1.700 7.495 1.00 42.21 O ATOM 0 HA2 GLY A 5 9.334 -0.188 8.985 1.00 5.33 H new ATOM 0 HA3 GLY A 5 10.560 -0.848 7.921 1.00 5.33 H new ATOM 82 N PHE A 6 8.796 1.490 6.545 1.00 45.31 N ATOM 83 CA PHE A 6 8.854 2.786 5.877 1.00 21.55 C ATOM 84 C PHE A 6 8.821 3.923 6.894 1.00 41.11 C ATOM 85 O PHE A 6 8.024 3.909 7.832 1.00 52.24 O ATOM 86 CB PHE A 6 7.689 2.930 4.896 1.00 20.41 C ATOM 87 CG PHE A 6 6.355 3.083 5.568 1.00 35.41 C ATOM 88 CD1 PHE A 6 5.615 1.969 5.932 1.00 24.40 C ATOM 89 CD2 PHE A 6 5.839 4.341 5.835 1.00 30.45 C ATOM 90 CE1 PHE A 6 4.387 2.106 6.551 1.00 62.10 C ATOM 91 CE2 PHE A 6 4.612 4.484 6.455 1.00 53.15 C ATOM 92 CZ PHE A 6 3.884 3.365 6.812 1.00 43.54 C ATOM 0 H PHE A 6 7.937 0.967 6.377 1.00 45.31 H new ATOM 0 HA PHE A 6 9.793 2.842 5.326 1.00 21.55 H new ATOM 0 HB2 PHE A 6 7.867 3.796 4.258 1.00 20.41 H new ATOM 0 HB3 PHE A 6 7.661 2.055 4.246 1.00 20.41 H new ATOM 0 HD1 PHE A 6 6.003 0.982 5.729 1.00 24.40 H new ATOM 0 HD2 PHE A 6 6.402 5.219 5.556 1.00 30.45 H new ATOM 0 HE1 PHE A 6 3.821 1.229 6.830 1.00 62.10 H new ATOM 0 HE2 PHE A 6 4.222 5.470 6.660 1.00 53.15 H new ATOM 0 HZ PHE A 6 2.924 3.475 7.294 1.00 43.54 H new ATOM 102 N SER A 7 9.694 4.907 6.701 1.00 70.23 N ATOM 103 CA SER A 7 9.769 6.050 7.602 1.00 13.52 C ATOM 104 C SER A 7 8.556 6.960 7.428 1.00 30.42 C ATOM 105 O SER A 7 7.860 6.921 6.413 1.00 13.25 O ATOM 106 CB SER A 7 11.054 6.842 7.351 1.00 72.31 C ATOM 107 OG SER A 7 11.978 6.663 8.410 1.00 62.11 O ATOM 0 H SER A 7 10.359 4.935 5.928 1.00 70.23 H new ATOM 0 HA SER A 7 9.776 5.674 8.625 1.00 13.52 H new ATOM 0 HB2 SER A 7 11.505 6.521 6.412 1.00 72.31 H new ATOM 0 HB3 SER A 7 10.818 7.901 7.245 1.00 72.31 H new ATOM 0 HG SER A 7 12.791 7.178 8.225 1.00 62.11 H new ATOM 113 N PRO A 8 8.296 7.798 8.442 1.00 10.41 N ATOM 114 CA PRO A 8 7.168 8.734 8.426 1.00 53.12 C ATOM 115 C PRO A 8 7.362 9.860 7.416 1.00 65.44 C ATOM 116 O PRO A 8 8.459 10.402 7.280 1.00 42.52 O ATOM 117 CB PRO A 8 7.149 9.292 9.851 1.00 2.11 C ATOM 118 CG PRO A 8 8.551 9.144 10.334 1.00 34.22 C ATOM 119 CD PRO A 8 9.084 7.898 9.682 1.00 12.21 C ATOM 0 HA PRO A 8 6.239 8.246 8.132 1.00 53.12 H new ATOM 0 HB2 PRO A 8 6.834 10.335 9.864 1.00 2.11 H new ATOM 0 HB3 PRO A 8 6.452 8.741 10.483 1.00 2.11 H new ATOM 0 HG2 PRO A 8 9.151 10.013 10.064 1.00 34.22 H new ATOM 0 HG3 PRO A 8 8.583 9.060 11.420 1.00 34.22 H new ATOM 0 HD2 PRO A 8 10.151 7.978 9.475 1.00 12.21 H new ATOM 0 HD3 PRO A 8 8.947 7.022 10.317 1.00 12.21 H new ATOM 127 N PHE A 9 6.292 10.206 6.709 1.00 53.10 N ATOM 128 CA PHE A 9 6.345 11.267 5.710 1.00 4.33 C ATOM 129 C PHE A 9 7.372 10.945 4.629 1.00 62.24 C ATOM 130 O PHE A 9 7.454 11.633 3.612 1.00 2.43 O ATOM 131 CB PHE A 9 6.688 12.603 6.373 1.00 44.33 C ATOM 132 CG PHE A 9 5.649 13.665 6.154 1.00 12.11 C ATOM 133 CD1 PHE A 9 4.851 14.098 7.201 1.00 74.24 C ATOM 134 CD2 PHE A 9 5.470 14.230 4.902 1.00 54.23 C ATOM 135 CE1 PHE A 9 3.893 15.075 7.003 1.00 43.00 C ATOM 136 CE2 PHE A 9 4.514 15.208 4.698 1.00 3.12 C ATOM 137 CZ PHE A 9 3.724 15.630 5.750 1.00 43.13 C ATOM 0 H PHE A 9 5.377 9.767 6.809 1.00 53.10 H new ATOM 0 HA PHE A 9 5.363 11.342 5.243 1.00 4.33 H new ATOM 0 HB2 PHE A 9 6.815 12.446 7.444 1.00 44.33 H new ATOM 0 HB3 PHE A 9 7.644 12.956 5.987 1.00 44.33 H new ATOM 0 HD1 PHE A 9 4.979 13.667 8.183 1.00 74.24 H new ATOM 0 HD2 PHE A 9 6.084 13.903 4.076 1.00 54.23 H new ATOM 0 HE1 PHE A 9 3.278 15.404 7.827 1.00 43.00 H new ATOM 0 HE2 PHE A 9 4.385 15.642 3.717 1.00 3.12 H new ATOM 0 HZ PHE A 9 2.976 16.393 5.593 1.00 43.13 H new