USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.519 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 20 LYS NZ :NH3+ -156:sc= -0.0995 (180deg=-1.37) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 4.007 5.944 -3.839 1.00 0.00 N ATOM 77 CA CYS A 7 3.132 4.738 -3.899 1.00 0.00 C ATOM 78 C CYS A 7 2.153 4.854 -5.068 1.00 0.00 C ATOM 79 O CYS A 7 2.117 5.849 -5.765 1.00 0.00 O ATOM 80 CB CYS A 7 2.381 4.723 -2.569 1.00 0.00 C ATOM 81 SG CYS A 7 3.556 4.507 -1.209 1.00 0.00 S ATOM 0 HA CYS A 7 3.703 3.822 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.829 5.654 -2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.649 3.915 -2.562 1.00 0.00 H new ATOM 86 N ALA A 8 1.359 3.843 -5.290 1.00 0.00 N ATOM 87 CA ALA A 8 0.386 3.896 -6.417 1.00 0.00 C ATOM 88 C ALA A 8 -0.953 4.464 -5.936 1.00 0.00 C ATOM 89 O ALA A 8 -1.063 4.975 -4.840 1.00 0.00 O ATOM 90 CB ALA A 8 0.223 2.446 -6.871 1.00 0.00 C ATOM 0 H ALA A 8 1.342 2.984 -4.741 1.00 0.00 H new ATOM 0 HA ALA A 8 0.729 4.539 -7.227 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.481 2.402 -7.702 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.188 2.055 -7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.154 1.846 -6.043 1.00 0.00 H new ATOM 96 N THR A 9 -1.966 4.381 -6.755 1.00 0.00 N ATOM 97 CA THR A 9 -3.304 4.919 -6.363 1.00 0.00 C ATOM 98 C THR A 9 -3.624 4.586 -4.898 1.00 0.00 C ATOM 99 O THR A 9 -3.194 5.269 -3.991 1.00 0.00 O ATOM 100 CB THR A 9 -4.302 4.245 -7.314 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.605 4.303 -6.749 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.907 2.783 -7.542 1.00 0.00 C ATOM 0 H THR A 9 -1.926 3.962 -7.684 1.00 0.00 H new ATOM 0 HA THR A 9 -3.343 6.006 -6.440 1.00 0.00 H new ATOM 0 HB THR A 9 -4.293 4.768 -8.270 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.244 3.874 -7.356 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.622 2.314 -8.218 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.910 2.740 -7.981 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.907 2.253 -6.589 1.00 0.00 H new ATOM 110 N GLY A 10 -4.385 3.550 -4.653 1.00 0.00 N ATOM 111 CA GLY A 10 -4.727 3.198 -3.246 1.00 0.00 C ATOM 112 C GLY A 10 -3.653 2.274 -2.667 1.00 0.00 C ATOM 113 O GLY A 10 -3.945 1.200 -2.184 1.00 0.00 O ATOM 0 H GLY A 10 -4.782 2.936 -5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.804 4.103 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.700 2.707 -3.210 1.00 0.00 H new ATOM 117 N PHE A 11 -2.415 2.689 -2.708 1.00 0.00 N ATOM 118 CA PHE A 11 -1.319 1.864 -2.175 1.00 0.00 C ATOM 119 C PHE A 11 -0.971 2.352 -0.762 1.00 0.00 C ATOM 120 O PHE A 11 -0.611 3.495 -0.565 1.00 0.00 O ATOM 121 CB PHE A 11 -0.184 2.175 -3.139 1.00 0.00 C ATOM 122 CG PHE A 11 0.013 1.058 -4.150 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.026 0.697 -5.023 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.251 0.407 -4.244 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.821 -0.308 -5.979 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.448 -0.601 -5.195 1.00 0.00 C ATOM 127 CZ PHE A 11 0.413 -0.957 -6.064 1.00 0.00 C ATOM 0 H PHE A 11 -2.123 3.585 -3.099 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.543 0.800 -2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.396 3.107 -3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.739 2.326 -2.579 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.983 1.193 -4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.056 0.684 -3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.620 -0.581 -6.652 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.401 -1.104 -5.257 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.567 -1.732 -6.800 1.00 0.00 H new ATOM 137 N MET A 12 -1.087 1.505 0.223 1.00 0.00 N ATOM 138 CA MET A 12 -0.775 1.939 1.615 1.00 0.00 C ATOM 139 C MET A 12 0.637 1.502 2.006 1.00 0.00 C ATOM 140 O MET A 12 1.004 0.352 1.870 1.00 0.00 O ATOM 141 CB MET A 12 -1.813 1.235 2.489 1.00 0.00 C ATOM 142 CG MET A 12 -2.117 2.096 3.717 1.00 0.00 C ATOM 143 SD MET A 12 -0.726 2.006 4.872 1.00 0.00 S ATOM 144 CE MET A 12 -0.631 3.773 5.251 1.00 0.00 C ATOM 0 H MET A 12 -1.383 0.534 0.126 1.00 0.00 H new ATOM 0 HA MET A 12 -0.812 3.023 1.726 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.726 1.061 1.919 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.440 0.259 2.800 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.289 3.130 3.417 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.030 1.749 4.202 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.177 3.950 5.961 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.438 4.332 4.335 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.574 4.103 5.686 1.00 0.00 H new ATOM 154 N ARG A 13 1.432 2.416 2.489 1.00 0.00 N ATOM 155 CA ARG A 13 2.822 2.061 2.888 1.00 0.00 C ATOM 156 C ARG A 13 2.807 0.912 3.901 1.00 0.00 C ATOM 157 O ARG A 13 2.209 1.007 4.953 1.00 0.00 O ATOM 158 CB ARG A 13 3.385 3.332 3.523 1.00 0.00 C ATOM 159 CG ARG A 13 4.868 3.460 3.177 1.00 0.00 C ATOM 160 CD ARG A 13 5.016 3.778 1.689 1.00 0.00 C ATOM 161 NE ARG A 13 5.616 5.141 1.644 1.00 0.00 N ATOM 162 CZ ARG A 13 6.776 5.361 2.199 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.850 4.802 1.710 1.00 0.00 N ATOM 164 NH2 ARG A 13 6.865 6.140 3.241 1.00 0.00 N ATOM 0 H ARG A 13 1.178 3.395 2.625 1.00 0.00 H new ATOM 0 HA ARG A 13 3.423 1.726 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.840 4.204 3.162 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.254 3.300 4.605 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.326 4.247 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.390 2.533 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.655 3.049 1.191 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.051 3.755 1.182 1.00 0.00 H new ATOM 0 HE ARG A 13 5.120 5.902 1.180 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.782 4.193 0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.757 4.974 2.144 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.027 6.578 3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.773 6.311 3.674 1.00 0.00 H new ATOM 178 N THR A 14 3.461 -0.173 3.589 1.00 0.00 N ATOM 179 CA THR A 14 3.485 -1.327 4.534 1.00 0.00 C ATOM 180 C THR A 14 4.674 -1.199 5.489 1.00 0.00 C ATOM 181 O THR A 14 5.711 -0.675 5.135 1.00 0.00 O ATOM 182 CB THR A 14 3.636 -2.564 3.648 1.00 0.00 C ATOM 183 OG1 THR A 14 4.512 -2.266 2.569 1.00 0.00 O ATOM 184 CG2 THR A 14 2.268 -2.973 3.100 1.00 0.00 C ATOM 0 H THR A 14 3.980 -0.311 2.722 1.00 0.00 H new ATOM 0 HA THR A 14 2.587 -1.377 5.149 1.00 0.00 H new ATOM 0 HB THR A 14 4.048 -3.385 4.236 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.612 -3.058 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.378 -3.855 2.469 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.597 -3.201 3.929 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.852 -2.155 2.512 1.00 0.00 H new ATOM 192 N ALA A 15 4.529 -1.672 6.699 1.00 0.00 N ATOM 193 CA ALA A 15 5.645 -1.577 7.684 1.00 0.00 C ATOM 194 C ALA A 15 6.984 -1.897 7.013 1.00 0.00 C ATOM 195 O ALA A 15 8.025 -1.429 7.430 1.00 0.00 O ATOM 196 CB ALA A 15 5.322 -2.621 8.752 1.00 0.00 C ATOM 0 H ALA A 15 3.682 -2.121 7.048 1.00 0.00 H new ATOM 0 HA ALA A 15 5.734 -0.575 8.103 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.100 -2.613 9.516 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.361 -2.387 9.210 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.275 -3.608 8.293 1.00 0.00 H new ATOM 202 N ASP A 16 6.966 -2.691 5.980 1.00 0.00 N ATOM 203 CA ASP A 16 8.241 -3.037 5.288 1.00 0.00 C ATOM 204 C ASP A 16 8.786 -1.816 4.543 1.00 0.00 C ATOM 205 O ASP A 16 9.858 -1.852 3.971 1.00 0.00 O ATOM 206 CB ASP A 16 7.870 -4.149 4.306 1.00 0.00 C ATOM 207 CG ASP A 16 7.392 -5.376 5.085 1.00 0.00 C ATOM 208 OD1 ASP A 16 7.264 -5.272 6.294 1.00 0.00 O ATOM 209 OD2 ASP A 16 7.162 -6.399 4.460 1.00 0.00 O ATOM 0 H ASP A 16 6.127 -3.115 5.585 1.00 0.00 H new ATOM 0 HA ASP A 16 9.017 -3.354 5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.087 -3.806 3.630 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.731 -4.408 3.690 1.00 0.00 H new ATOM 214 N GLY A 17 8.055 -0.734 4.544 1.00 0.00 N ATOM 215 CA GLY A 17 8.529 0.487 3.837 1.00 0.00 C ATOM 216 C GLY A 17 8.212 0.367 2.347 1.00 0.00 C ATOM 217 O GLY A 17 8.983 0.782 1.505 1.00 0.00 O ATOM 0 H GLY A 17 7.149 -0.644 5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.046 1.372 4.253 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.602 0.611 3.983 1.00 0.00 H new ATOM 221 N ARG A 18 7.086 -0.201 2.013 1.00 0.00 N ATOM 222 CA ARG A 18 6.729 -0.347 0.572 1.00 0.00 C ATOM 223 C ARG A 18 5.286 0.092 0.325 1.00 0.00 C ATOM 224 O ARG A 18 4.492 0.201 1.236 1.00 0.00 O ATOM 225 CB ARG A 18 6.888 -1.835 0.266 1.00 0.00 C ATOM 226 CG ARG A 18 8.330 -2.122 -0.153 1.00 0.00 C ATOM 227 CD ARG A 18 8.479 -3.612 -0.472 1.00 0.00 C ATOM 228 NE ARG A 18 8.078 -3.741 -1.902 1.00 0.00 N ATOM 229 CZ ARG A 18 6.984 -4.378 -2.218 1.00 0.00 C ATOM 230 NH1 ARG A 18 6.731 -5.544 -1.690 1.00 0.00 N ATOM 231 NH2 ARG A 18 6.144 -3.851 -3.068 1.00 0.00 N ATOM 0 H ARG A 18 6.400 -0.569 2.672 1.00 0.00 H new ATOM 0 HA ARG A 18 7.361 0.273 -0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.629 -2.427 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.203 -2.128 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.593 -1.524 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.016 -1.839 0.646 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.504 -3.948 -0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.844 -4.219 0.173 1.00 0.00 H new ATOM 0 HE ARG A 18 8.659 -3.331 -2.633 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.389 -5.958 -1.030 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.875 -6.041 -1.938 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.343 -2.942 -3.485 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.289 -4.349 -3.315 1.00 0.00 H new ATOM 245 N CYS A 19 4.947 0.339 -0.908 1.00 0.00 N ATOM 246 CA CYS A 19 3.567 0.769 -1.246 1.00 0.00 C ATOM 247 C CYS A 19 2.732 -0.440 -1.678 1.00 0.00 C ATOM 248 O CYS A 19 3.061 -1.125 -2.625 1.00 0.00 O ATOM 249 CB CYS A 19 3.769 1.733 -2.407 1.00 0.00 C ATOM 250 SG CYS A 19 4.838 3.095 -1.878 1.00 0.00 S ATOM 0 H CYS A 19 5.578 0.259 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 19 3.038 1.226 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.217 1.212 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.808 2.120 -2.744 1.00 0.00 H new ATOM 255 N LYS A 20 1.653 -0.705 -0.995 1.00 0.00 N ATOM 256 CA LYS A 20 0.799 -1.868 -1.373 1.00 0.00 C ATOM 257 C LYS A 20 -0.655 -1.419 -1.535 1.00 0.00 C ATOM 258 O LYS A 20 -1.188 -0.738 -0.686 1.00 0.00 O ATOM 259 CB LYS A 20 0.932 -2.851 -0.209 1.00 0.00 C ATOM 260 CG LYS A 20 1.897 -3.972 -0.598 1.00 0.00 C ATOM 261 CD LYS A 20 1.308 -5.321 -0.184 1.00 0.00 C ATOM 262 CE LYS A 20 2.346 -6.423 -0.407 1.00 0.00 C ATOM 263 NZ LYS A 20 2.722 -6.311 -1.843 1.00 0.00 N ATOM 0 H LYS A 20 1.325 -0.168 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 20 1.102 -2.316 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.297 -2.334 0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.043 -3.267 0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.075 -3.956 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.861 -3.820 -0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.011 -5.294 0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.409 -5.531 -0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.212 -6.286 0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.933 -7.406 -0.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.087 -7.225 -2.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.886 -6.046 -2.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.457 -5.583 -1.954 1.00 0.00 H new ATOM 277 N PRO A 21 -1.251 -1.817 -2.623 1.00 0.00 N ATOM 278 CA PRO A 21 -2.654 -1.443 -2.896 1.00 0.00 C ATOM 279 C PRO A 21 -3.625 -2.204 -1.998 1.00 0.00 C ATOM 280 O PRO A 21 -3.634 -3.417 -1.941 1.00 0.00 O ATOM 281 CB PRO A 21 -2.847 -1.767 -4.369 1.00 0.00 C ATOM 282 CG PRO A 21 -1.786 -2.768 -4.707 1.00 0.00 C ATOM 283 CD PRO A 21 -0.685 -2.654 -3.680 1.00 0.00 C ATOM 0 HA PRO A 21 -2.857 -0.393 -2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.841 -2.173 -4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.750 -0.871 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.201 -3.776 -4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.394 -2.583 -5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.396 -3.633 -3.298 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.210 -2.202 -4.107 1.00 0.00 H new ATOM 291 N THR A 22 -4.442 -1.472 -1.294 1.00 0.00 N ATOM 292 CA THR A 22 -5.433 -2.096 -0.375 1.00 0.00 C ATOM 293 C THR A 22 -6.483 -2.866 -1.180 1.00 0.00 C ATOM 294 O THR A 22 -7.170 -3.725 -0.663 1.00 0.00 O ATOM 295 CB THR A 22 -6.074 -0.912 0.360 1.00 0.00 C ATOM 296 OG1 THR A 22 -6.992 -0.262 -0.509 1.00 0.00 O ATOM 297 CG2 THR A 22 -4.987 0.081 0.788 1.00 0.00 C ATOM 0 H THR A 22 -4.465 -0.453 -1.317 1.00 0.00 H new ATOM 0 HA THR A 22 -4.979 -2.809 0.313 1.00 0.00 H new ATOM 0 HB THR A 22 -6.598 -1.275 1.244 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.405 0.494 -0.042 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.446 0.921 1.310 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.281 -0.417 1.453 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.460 0.446 -0.094 1.00 0.00 H new