USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N GLU A 135 6.597 3.249 0.363 1.00 0.00 N ATOM 107 CA GLU A 135 6.066 4.215 1.369 1.00 0.00 C ATOM 108 C GLU A 135 5.345 5.433 0.718 1.00 0.00 C ATOM 109 O GLU A 135 4.282 5.816 1.214 1.00 0.00 O ATOM 110 CB GLU A 135 7.217 4.662 2.306 1.00 0.00 C ATOM 111 CG GLU A 135 7.797 3.522 3.178 1.00 0.00 C ATOM 112 CD GLU A 135 8.913 3.985 4.116 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.109 3.883 3.847 1.00 0.00 O ATOM 114 OE2 GLU A 135 8.423 4.516 5.282 1.00 0.00 O ATOM 0 HA GLU A 135 5.301 3.706 1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.019 5.088 1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 135 6.853 5.456 2.959 1.00 0.00 H new ATOM 0 HG2 GLU A 135 6.994 3.082 3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.181 2.736 2.528 1.00 0.00 H new ATOM 122 N GLN A 136 5.868 6.005 -0.392 1.00 0.00 N ATOM 123 CA GLN A 136 5.091 6.953 -1.250 1.00 0.00 C ATOM 124 C GLN A 136 4.127 6.265 -2.291 1.00 0.00 C ATOM 125 O GLN A 136 3.644 6.933 -3.211 1.00 0.00 O ATOM 126 CB GLN A 136 6.100 7.908 -1.955 1.00 0.00 C ATOM 127 CG GLN A 136 6.852 8.888 -1.022 1.00 0.00 C ATOM 128 CD GLN A 136 7.820 9.815 -1.775 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.956 9.444 -2.073 1.00 0.00 O ATOM 130 NE2 GLN A 136 7.402 11.030 -2.095 1.00 0.00 N ATOM 0 H GLN A 136 6.819 5.833 -0.720 1.00 0.00 H new ATOM 0 HA GLN A 136 4.417 7.507 -0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.835 7.304 -2.487 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.562 8.488 -2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.126 9.494 -0.480 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.409 8.317 -0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.459 11.328 -1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 136 8.023 11.668 -2.593 1.00 0.00 H new ATOM 139 N PHE A 137 3.795 4.968 -2.117 1.00 0.00 N ATOM 140 CA PHE A 137 2.754 4.264 -2.904 1.00 0.00 C ATOM 141 C PHE A 137 2.095 3.240 -1.948 1.00 0.00 C ATOM 142 O PHE A 137 2.741 2.289 -1.500 1.00 0.00 O ATOM 143 CB PHE A 137 3.341 3.560 -4.169 1.00 0.00 C ATOM 144 CG PHE A 137 2.346 2.663 -4.952 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.349 3.235 -5.751 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.362 1.272 -4.774 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.394 2.431 -6.370 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.406 0.471 -5.393 1.00 0.00 C ATOM 149 CZ PHE A 137 0.425 1.051 -6.192 1.00 0.00 C ATOM 0 H PHE A 137 4.244 4.373 -1.421 1.00 0.00 H new ATOM 0 HA PHE A 137 2.023 4.978 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.724 4.325 -4.845 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.191 2.950 -3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.320 4.306 -5.888 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.121 0.819 -4.153 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.370 2.879 -6.988 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.426 -0.600 -5.253 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.314 0.429 -6.675 1.00 0.00 H new ATOM 159 N ILE A 138 0.777 3.379 -1.741 1.00 0.00 N ATOM 160 CA ILE A 138 -0.078 2.263 -1.297 1.00 0.00 C ATOM 161 C ILE A 138 -1.069 1.946 -2.488 1.00 0.00 C ATOM 162 O ILE A 138 -1.433 2.850 -3.255 1.00 0.00 O ATOM 163 CB ILE A 138 -0.746 2.500 0.091 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.680 3.729 0.197 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.333 2.558 1.211 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.092 3.546 -0.375 1.00 0.00 C ATOM 0 H ILE A 138 0.276 4.257 -1.874 1.00 0.00 H new ATOM 0 HA ILE A 138 0.518 1.374 -1.092 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.402 1.639 0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.767 4.006 1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.207 4.567 -0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.150 2.724 2.174 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.881 1.616 1.238 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.026 3.375 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.659 4.468 -0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.026 3.304 -1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.595 2.735 0.151 1.00 0.00 H new ATOM 178 N PRO A 139 -1.542 0.688 -2.695 1.00 0.00 N ATOM 179 CA PRO A 139 -2.510 0.327 -3.765 1.00 0.00 C ATOM 180 C PRO A 139 -3.993 0.715 -3.456 1.00 0.00 C ATOM 181 O PRO A 139 -4.307 1.326 -2.428 1.00 0.00 O ATOM 182 CB PRO A 139 -2.309 -1.210 -3.855 1.00 0.00 C ATOM 183 CG PRO A 139 -1.400 -1.649 -2.710 1.00 0.00 C ATOM 184 CD PRO A 139 -1.276 -0.436 -1.799 1.00 0.00 C ATOM 0 HA PRO A 139 -2.328 0.867 -4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -3.269 -1.722 -3.793 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.866 -1.478 -4.814 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.825 -2.499 -2.176 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.424 -1.962 -3.082 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -1.993 -0.474 -0.979 1.00 0.00 H new ATOM 0 HD3 PRO A 139 -0.284 -0.368 -1.353 1.00 0.00 H new ATOM 192 N LYS A 140 -4.907 0.257 -4.338 1.00 0.00 N ATOM 193 CA LYS A 140 -6.360 0.165 -4.013 1.00 0.00 C ATOM 194 C LYS A 140 -6.578 -1.179 -3.243 1.00 0.00 C ATOM 195 O LYS A 140 -6.978 -2.212 -3.790 1.00 0.00 O ATOM 196 CB LYS A 140 -7.181 0.289 -5.323 1.00 0.00 C ATOM 197 CG LYS A 140 -8.707 0.397 -5.108 1.00 0.00 C ATOM 198 CD LYS A 140 -9.495 0.548 -6.427 1.00 0.00 C ATOM 199 CE LYS A 140 -11.027 0.605 -6.261 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.502 1.854 -5.634 1.00 0.00 N ATOM 0 H LYS A 140 -4.672 -0.056 -5.280 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.704 0.975 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.840 1.168 -5.870 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.975 -0.578 -5.951 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -9.058 -0.491 -4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.918 1.252 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -9.164 1.457 -6.930 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -9.245 -0.287 -7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.495 0.497 -7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.352 -0.242 -5.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.538 1.829 -5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -11.082 1.949 -4.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.221 2.666 -6.221 1.00 0.00 H new ATOM 213 N GLY A 141 -6.233 -1.108 -1.954 1.00 0.00 N ATOM 214 CA GLY A 141 -6.036 -2.293 -1.093 1.00 0.00 C ATOM 215 C GLY A 141 -5.844 -1.927 0.388 1.00 0.00 C ATOM 216 O GLY A 141 -6.603 -2.391 1.244 1.00 0.00 O ATOM 0 H GLY A 141 -6.080 -0.224 -1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -6.897 -2.955 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -5.165 -2.849 -1.441 1.00 0.00 H new ATOM 220 N CYS A 142 -4.831 -1.090 0.672 1.00 0.00 N ATOM 221 CA CYS A 142 -4.554 -0.579 2.047 1.00 0.00 C ATOM 222 C CYS A 142 -5.668 0.327 2.625 1.00 0.00 C ATOM 223 O CYS A 142 -6.201 0.045 3.703 1.00 0.00 O ATOM 224 CB CYS A 142 -3.220 0.204 2.096 1.00 0.00 C ATOM 225 SG CYS A 142 -2.507 0.199 3.751 1.00 0.00 S ATOM 0 H CYS A 142 -4.179 -0.744 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.502 -1.476 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.513 -0.237 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.389 1.232 1.775 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.390 0.864 3.744 1.00 0.00 H new