USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot -106:sc= 0.879 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.328 9.300 -6.832 1.00 0.00 N ATOM 49 CA PRO A 4 0.865 8.705 -6.226 1.00 0.00 C ATOM 50 C PRO A 4 0.618 8.235 -4.793 1.00 0.00 C ATOM 51 O PRO A 4 1.498 7.647 -4.165 1.00 0.00 O ATOM 52 CB PRO A 4 1.901 9.841 -6.248 1.00 0.00 C ATOM 53 CG PRO A 4 1.297 10.925 -7.082 1.00 0.00 C ATOM 54 CD PRO A 4 -0.189 10.755 -6.969 1.00 0.00 C ATOM 0 HA PRO A 4 1.186 7.815 -6.767 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.114 10.196 -5.240 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.846 9.501 -6.673 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.605 11.908 -6.727 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.621 10.845 -8.120 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.595 11.285 -6.107 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.710 11.132 -7.849 1.00 0.00 H new ATOM 62 N VAL A 5 -0.591 8.473 -4.289 1.00 0.00 N ATOM 63 CA VAL A 5 -0.954 8.049 -2.944 1.00 0.00 C ATOM 64 C VAL A 5 -1.407 6.603 -2.988 1.00 0.00 C ATOM 65 O VAL A 5 -1.119 5.808 -2.094 1.00 0.00 O ATOM 66 CB VAL A 5 -2.082 8.922 -2.362 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.398 8.514 -0.931 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.705 10.393 -2.433 1.00 0.00 C ATOM 0 H VAL A 5 -1.334 8.957 -4.794 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.080 8.156 -2.301 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.979 8.768 -2.962 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.197 9.144 -0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.716 7.471 -0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.508 8.634 -0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.513 10.996 -2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.794 10.563 -1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.538 10.676 -3.472 1.00 0.00 H new ATOM 78 N LEU A 6 -2.106 6.282 -4.065 1.00 0.00 N ATOM 79 CA LEU A 6 -2.612 4.946 -4.301 1.00 0.00 C ATOM 80 C LEU A 6 -1.467 3.939 -4.331 1.00 0.00 C ATOM 81 O LEU A 6 -1.518 2.904 -3.666 1.00 0.00 O ATOM 82 CB LEU A 6 -3.364 4.938 -5.629 1.00 0.00 C ATOM 83 CG LEU A 6 -3.780 3.561 -6.143 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.832 2.951 -5.230 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.297 3.664 -7.571 1.00 0.00 C ATOM 0 H LEU A 6 -2.338 6.948 -4.802 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.287 4.660 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.258 5.552 -5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.738 5.414 -6.384 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.907 2.908 -6.142 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.118 1.970 -5.609 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.425 2.846 -4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.708 3.599 -5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.590 2.675 -7.924 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.160 4.329 -7.598 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.512 4.061 -8.214 1.00 0.00 H new ATOM 97 N GLY A 7 -0.429 4.261 -5.098 1.00 0.00 N ATOM 98 CA GLY A 7 0.724 3.387 -5.194 1.00 0.00 C ATOM 99 C GLY A 7 1.533 3.372 -3.913 1.00 0.00 C ATOM 100 O GLY A 7 2.245 2.411 -3.632 1.00 0.00 O ATOM 0 H GLY A 7 -0.367 5.113 -5.655 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.393 2.375 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.358 3.712 -6.019 1.00 0.00 H new ATOM 104 N LEU A 8 1.406 4.442 -3.134 1.00 0.00 N ATOM 105 CA LEU A 8 2.102 4.579 -1.866 1.00 0.00 C ATOM 106 C LEU A 8 1.414 3.735 -0.803 1.00 0.00 C ATOM 107 O LEU A 8 2.049 3.124 0.055 1.00 0.00 O ATOM 108 CB LEU A 8 2.077 6.055 -1.466 1.00 0.00 C ATOM 109 CG LEU A 8 1.612 6.339 -0.045 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.619 5.817 0.967 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.369 7.828 0.148 1.00 0.00 C ATOM 0 H LEU A 8 0.815 5.239 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 8 3.132 4.235 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.079 6.465 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.426 6.590 -2.157 1.00 0.00 H new ATOM 0 HG LEU A 8 0.670 5.816 0.119 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.266 6.031 1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.734 4.740 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.581 6.305 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.037 8.013 1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.294 8.375 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.602 8.165 -0.549 1.00 0.00 H new ATOM 123 N VAL A 9 0.098 3.728 -0.892 1.00 0.00 N ATOM 124 CA VAL A 9 -0.758 3.001 0.018 1.00 0.00 C ATOM 125 C VAL A 9 -0.748 1.532 -0.352 1.00 0.00 C ATOM 126 O VAL A 9 -0.535 0.662 0.492 1.00 0.00 O ATOM 127 CB VAL A 9 -2.182 3.599 -0.034 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.154 2.721 -0.815 1.00 0.00 C ATOM 129 CG2 VAL A 9 -2.704 3.867 1.370 1.00 0.00 C ATOM 0 H VAL A 9 -0.413 4.238 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.394 3.091 1.041 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.111 4.546 -0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.140 3.186 -0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.799 2.608 -1.840 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.218 1.741 -0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.708 4.288 1.311 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.735 2.933 1.931 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.044 4.572 1.875 1.00 0.00 H new ATOM 139 N GLY A 10 -0.925 1.274 -1.641 1.00 0.00 N ATOM 140 CA GLY A 10 -0.880 -0.080 -2.132 1.00 0.00 C ATOM 141 C GLY A 10 0.487 -0.669 -1.888 1.00 0.00 C ATOM 142 O GLY A 10 0.652 -1.888 -1.835 1.00 0.00 O ATOM 0 H GLY A 10 -1.099 1.983 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.639 -0.682 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.108 -0.097 -3.198 1.00 0.00 H new ATOM 146 N SER A 11 1.476 0.214 -1.711 1.00 0.00 N ATOM 147 CA SER A 11 2.837 -0.231 -1.438 1.00 0.00 C ATOM 148 C SER A 11 2.883 -0.898 -0.073 1.00 0.00 C ATOM 149 O SER A 11 3.415 -1.997 0.083 1.00 0.00 O ATOM 150 CB SER A 11 3.820 0.943 -1.479 1.00 0.00 C ATOM 151 OG SER A 11 3.931 1.566 -0.210 1.00 0.00 O ATOM 0 H SER A 11 1.358 1.226 -1.752 1.00 0.00 H new ATOM 0 HA SER A 11 3.132 -0.944 -2.208 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.800 0.589 -1.800 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.488 1.673 -2.217 1.00 0.00 H new ATOM 0 HG SER A 11 3.460 2.425 -0.225 1.00 0.00 H new ATOM 157 N ALA A 12 2.300 -0.223 0.911 1.00 0.00 N ATOM 158 CA ALA A 12 2.248 -0.735 2.269 1.00 0.00 C ATOM 159 C ALA A 12 1.097 -1.723 2.428 1.00 0.00 C ATOM 160 O ALA A 12 1.153 -2.625 3.264 1.00 0.00 O ATOM 161 CB ALA A 12 2.105 0.412 3.260 1.00 0.00 C ATOM 0 H ALA A 12 1.855 0.686 0.789 1.00 0.00 H new ATOM 0 HA ALA A 12 3.180 -1.261 2.475 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.067 0.014 4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.958 1.083 3.165 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.187 0.961 3.051 1.00 0.00 H new ATOM 167 N LEU A 13 0.050 -1.548 1.620 1.00 0.00 N ATOM 168 CA LEU A 13 -1.113 -2.428 1.679 1.00 0.00 C ATOM 169 C LEU A 13 -0.716 -3.866 1.397 1.00 0.00 C ATOM 170 O LEU A 13 -1.019 -4.773 2.171 1.00 0.00 O ATOM 171 CB LEU A 13 -2.146 -1.986 0.657 1.00 0.00 C ATOM 172 CG LEU A 13 -3.585 -2.417 0.948 1.00 0.00 C ATOM 173 CD1 LEU A 13 -3.669 -3.926 1.111 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.110 -1.714 2.191 1.00 0.00 C ATOM 0 H LEU A 13 -0.015 -0.808 0.921 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.535 -2.369 2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.118 -0.899 0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.858 -2.378 -0.318 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.208 -2.130 0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.700 -4.213 1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.334 -4.410 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.033 -4.238 1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.135 -2.032 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.484 -1.970 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.088 -0.635 2.036 1.00 0.00 H new ATOM 186 N GLY A 14 -0.010 -4.060 0.295 1.00 0.00 N ATOM 187 CA GLY A 14 0.450 -5.383 -0.061 1.00 0.00 C ATOM 188 C GLY A 14 1.630 -5.781 0.793 1.00 0.00 C ATOM 189 O GLY A 14 1.953 -6.962 0.923 1.00 0.00 O ATOM 0 H GLY A 14 0.253 -3.323 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.359 -6.102 0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.732 -5.405 -1.114 1.00 0.00 H new ATOM 193 N GLY A 15 2.273 -4.773 1.376 1.00 0.00 N ATOM 194 CA GLY A 15 3.427 -5.012 2.223 1.00 0.00 C ATOM 195 C GLY A 15 3.065 -5.711 3.518 1.00 0.00 C ATOM 196 O GLY A 15 3.751 -6.642 3.941 1.00 0.00 O ATOM 0 H GLY A 15 2.014 -3.792 1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.153 -5.616 1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.909 -4.061 2.450 1.00 0.00 H new