USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0.0241 (180deg=-0.832) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.297 -1.980 -3.604 1.00 0.00 N ATOM 138 CA ALA A 9 -10.968 -0.614 -3.986 1.00 0.00 C ATOM 139 C ALA A 9 -9.761 -0.111 -3.200 1.00 0.00 C ATOM 140 O ALA A 9 -8.799 0.396 -3.777 1.00 0.00 O ATOM 141 CB ALA A 9 -12.165 0.304 -3.731 1.00 0.00 C ATOM 0 HA ALA A 9 -10.724 -0.605 -5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.910 1.324 -4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.017 -0.037 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.423 0.280 -2.672 1.00 0.00 H new ATOM 147 N GLY A 10 -9.820 -0.254 -1.879 1.00 0.00 N ATOM 148 CA GLY A 10 -8.725 0.190 -1.024 1.00 0.00 C ATOM 149 C GLY A 10 -7.426 -0.509 -1.398 1.00 0.00 C ATOM 150 O GLY A 10 -6.453 0.137 -1.785 1.00 0.00 O ATOM 0 H GLY A 10 -10.607 -0.670 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.601 1.269 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.966 -0.016 0.019 1.00 0.00 H new ATOM 154 N LYS A 11 -7.414 -1.834 -1.285 1.00 0.00 N ATOM 155 CA LYS A 11 -6.222 -2.601 -1.625 1.00 0.00 C ATOM 156 C LYS A 11 -5.651 -2.110 -2.949 1.00 0.00 C ATOM 157 O LYS A 11 -4.435 -2.071 -3.138 1.00 0.00 O ATOM 158 CB LYS A 11 -6.567 -4.088 -1.731 1.00 0.00 C ATOM 159 CG LYS A 11 -5.323 -4.872 -2.160 1.00 0.00 C ATOM 160 CD LYS A 11 -5.528 -6.360 -1.865 1.00 0.00 C ATOM 161 CE LYS A 11 -6.816 -6.843 -2.536 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.835 -8.333 -2.558 1.00 0.00 N ATOM 0 H LYS A 11 -8.205 -2.392 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.478 -2.464 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.930 -4.457 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.370 -4.235 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.136 -4.724 -3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.446 -4.503 -1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.677 -6.934 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.583 -6.524 -0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.684 -6.465 -1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.878 -6.453 -3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.710 -8.662 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.014 -8.683 -3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.795 -8.695 -1.584 1.00 0.00 H new ATOM 176 N GLU A 12 -6.541 -1.728 -3.859 1.00 0.00 N ATOM 177 CA GLU A 12 -6.125 -1.230 -5.159 1.00 0.00 C ATOM 178 C GLU A 12 -5.683 0.225 -5.047 1.00 0.00 C ATOM 179 O GLU A 12 -4.902 0.712 -5.863 1.00 0.00 O ATOM 180 CB GLU A 12 -7.278 -1.342 -6.159 1.00 0.00 C ATOM 181 CG GLU A 12 -7.466 -2.807 -6.563 1.00 0.00 C ATOM 182 CD GLU A 12 -6.379 -3.220 -7.550 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.286 -2.595 -8.594 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.655 -4.154 -7.247 1.00 0.00 O ATOM 0 H GLU A 12 -7.551 -1.755 -3.718 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.287 -1.832 -5.511 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.196 -0.956 -5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.069 -0.735 -7.040 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.428 -3.444 -5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.449 -2.945 -7.013 1.00 0.00 H new ATOM 191 N ALA A 13 -6.190 0.915 -4.026 1.00 0.00 N ATOM 192 CA ALA A 13 -5.840 2.315 -3.811 1.00 0.00 C ATOM 193 C ALA A 13 -4.559 2.425 -2.990 1.00 0.00 C ATOM 194 O ALA A 13 -3.829 3.413 -3.089 1.00 0.00 O ATOM 195 CB ALA A 13 -6.979 3.031 -3.083 1.00 0.00 C ATOM 0 H ALA A 13 -6.839 0.529 -3.340 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.678 2.784 -4.781 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.711 4.076 -2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.887 2.976 -3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.153 2.552 -2.119 1.00 0.00 H new ATOM 201 N ALA A 14 -4.292 1.407 -2.177 1.00 0.00 N ATOM 202 CA ALA A 14 -3.095 1.400 -1.341 1.00 0.00 C ATOM 203 C ALA A 14 -1.921 0.780 -2.091 1.00 0.00 C ATOM 204 O ALA A 14 -0.764 0.969 -1.716 1.00 0.00 O ATOM 205 CB ALA A 14 -3.359 0.607 -0.059 1.00 0.00 C ATOM 0 H ALA A 14 -4.883 0.582 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.846 2.430 -1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.462 0.606 0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.179 1.068 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.625 -0.419 -0.314 1.00 0.00 H new ATOM 211 N LYS A 15 -2.227 0.037 -3.150 1.00 0.00 N ATOM 212 CA LYS A 15 -1.188 -0.608 -3.944 1.00 0.00 C ATOM 213 C LYS A 15 -0.061 0.373 -4.250 1.00 0.00 C ATOM 214 O LYS A 15 1.105 -0.012 -4.320 1.00 0.00 O ATOM 215 CB LYS A 15 -1.784 -1.145 -5.250 1.00 0.00 C ATOM 216 CG LYS A 15 -2.050 0.017 -6.217 1.00 0.00 C ATOM 217 CD LYS A 15 -2.923 -0.460 -7.386 1.00 0.00 C ATOM 218 CE LYS A 15 -2.052 -1.149 -8.439 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.924 -1.816 -9.446 1.00 0.00 N ATOM 0 H LYS A 15 -3.178 -0.132 -3.476 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.778 -1.439 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.099 -1.860 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.712 -1.679 -5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.547 0.832 -5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.106 0.410 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.685 -1.150 -7.024 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.445 0.387 -7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.407 -0.418 -8.928 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.400 -1.882 -7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.332 -2.284 -10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.521 -2.524 -8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.528 -1.106 -9.907 1.00 0.00 H new ATOM 233 N ALA A 16 -0.414 1.643 -4.423 1.00 0.00 N ATOM 234 CA ALA A 16 0.582 2.667 -4.709 1.00 0.00 C ATOM 235 C ALA A 16 1.587 2.736 -3.573 1.00 0.00 C ATOM 236 O ALA A 16 2.776 2.474 -3.756 1.00 0.00 O ATOM 237 CB ALA A 16 -0.100 4.026 -4.868 1.00 0.00 C ATOM 0 H ALA A 16 -1.374 1.985 -4.371 1.00 0.00 H new ATOM 0 HA ALA A 16 1.097 2.412 -5.635 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.651 4.787 -5.082 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.815 3.980 -5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.623 4.281 -3.946 1.00 0.00 H new ATOM 243 N ALA A 17 1.088 3.079 -2.396 1.00 0.00 N ATOM 244 CA ALA A 17 1.933 3.171 -1.212 1.00 0.00 C ATOM 245 C ALA A 17 2.696 1.875 -1.017 1.00 0.00 C ATOM 246 O ALA A 17 3.924 1.859 -0.927 1.00 0.00 O ATOM 247 CB ALA A 17 1.069 3.429 0.019 1.00 0.00 C ATOM 0 H ALA A 17 0.105 3.298 -2.233 1.00 0.00 H new ATOM 0 HA ALA A 17 2.638 3.992 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.705 3.497 0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.524 4.364 -0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.360 2.610 0.144 1.00 0.00 H new ATOM 253 N ALA A 18 1.940 0.792 -0.950 1.00 0.00 N ATOM 254 CA ALA A 18 2.503 -0.542 -0.761 1.00 0.00 C ATOM 255 C ALA A 18 3.902 -0.645 -1.368 1.00 0.00 C ATOM 256 O ALA A 18 4.791 -1.270 -0.788 1.00 0.00 O ATOM 257 CB ALA A 18 1.587 -1.583 -1.411 1.00 0.00 C ATOM 0 H ALA A 18 0.923 0.808 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 18 2.580 -0.729 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.009 -2.578 -1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.600 -1.538 -0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.499 -1.375 -2.477 1.00 0.00 H new ATOM 263 N LYS A 19 4.094 -0.031 -2.533 1.00 0.00 N ATOM 264 CA LYS A 19 5.390 -0.065 -3.198 1.00 0.00 C ATOM 265 C LYS A 19 6.238 1.126 -2.769 1.00 0.00 C ATOM 266 O LYS A 19 7.157 0.991 -1.960 1.00 0.00 O ATOM 267 CB LYS A 19 5.222 -0.039 -4.726 1.00 0.00 C ATOM 268 CG LYS A 19 3.983 -0.841 -5.155 1.00 0.00 C ATOM 269 CD LYS A 19 3.185 -0.018 -6.167 1.00 0.00 C ATOM 270 CE LYS A 19 2.069 -0.878 -6.769 1.00 0.00 C ATOM 271 NZ LYS A 19 1.622 -1.888 -5.767 1.00 0.00 N ATOM 0 H LYS A 19 3.374 0.492 -3.031 1.00 0.00 H new ATOM 0 HA LYS A 19 5.888 -0.991 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.129 0.992 -5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.111 -0.454 -5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.284 -1.792 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.365 -1.073 -4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.759 0.859 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.844 0.344 -6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.230 -0.248 -7.065 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.426 -1.377 -7.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.768 -2.368 -6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.377 -2.588 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.409 -1.413 -4.867 1.00 0.00 H new ATOM 285 N ALA A 20 5.923 2.294 -3.324 1.00 0.00 N ATOM 286 CA ALA A 20 6.661 3.513 -3.004 1.00 0.00 C ATOM 287 C ALA A 20 7.037 3.553 -1.526 1.00 0.00 C ATOM 288 O ALA A 20 8.009 4.202 -1.140 1.00 0.00 O ATOM 289 CB ALA A 20 5.813 4.740 -3.347 1.00 0.00 C ATOM 0 H ALA A 20 5.165 2.422 -3.995 1.00 0.00 H new ATOM 0 HA ALA A 20 7.576 3.521 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.369 5.646 -3.106 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.576 4.732 -4.411 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.889 4.717 -2.769 1.00 0.00 H new ATOM 295 N ALA A 21 6.260 2.855 -0.703 1.00 0.00 N ATOM 296 CA ALA A 21 6.520 2.818 0.732 1.00 0.00 C ATOM 297 C ALA A 21 7.441 1.652 1.082 1.00 0.00 C ATOM 298 O ALA A 21 8.619 1.847 1.382 1.00 0.00 O ATOM 299 CB ALA A 21 5.204 2.675 1.497 1.00 0.00 C ATOM 0 H ALA A 21 5.451 2.311 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 21 7.008 3.750 1.017 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.407 2.648 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.558 3.523 1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.708 1.751 1.198 1.00 0.00 H new