USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 13 THR OG1 : rot 7:sc= 0.819 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.182 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.311 -11.457 0.814 1.00 0.00 N ATOM 163 CA THR A 13 -0.014 -11.240 1.379 1.00 0.00 C ATOM 164 C THR A 13 -0.042 -10.067 2.358 1.00 0.00 C ATOM 165 O THR A 13 -1.062 -9.400 2.505 1.00 0.00 O ATOM 166 CB THR A 13 -0.495 -12.503 2.099 1.00 0.00 C ATOM 167 OG1 THR A 13 0.344 -13.606 1.727 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.941 -12.807 1.752 1.00 0.00 C ATOM 0 HA THR A 13 -0.678 -11.003 0.548 1.00 0.00 H new ATOM 0 HB THR A 13 -0.434 -12.341 3.175 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.094 -13.279 1.188 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.259 -13.708 2.276 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.571 -11.970 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.033 -12.961 0.677 1.00 0.00 H new ATOM 176 N ALA A 14 1.080 -9.822 3.021 1.00 0.00 N ATOM 177 CA ALA A 14 1.185 -8.705 3.951 1.00 0.00 C ATOM 178 C ALA A 14 0.986 -7.383 3.215 1.00 0.00 C ATOM 179 O ALA A 14 0.074 -6.612 3.526 1.00 0.00 O ATOM 180 CB ALA A 14 2.530 -8.729 4.663 1.00 0.00 C ATOM 0 H ALA A 14 1.929 -10.380 2.933 1.00 0.00 H new ATOM 0 HA ALA A 14 0.401 -8.802 4.702 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.591 -7.888 5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.632 -9.662 5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.332 -8.654 3.928 1.00 0.00 H new ATOM 186 N ALA A 15 1.838 -7.136 2.227 1.00 0.00 N ATOM 187 CA ALA A 15 1.726 -5.941 1.396 1.00 0.00 C ATOM 188 C ALA A 15 0.439 -5.964 0.571 1.00 0.00 C ATOM 189 O ALA A 15 -0.143 -4.917 0.281 1.00 0.00 O ATOM 190 CB ALA A 15 2.938 -5.811 0.488 1.00 0.00 C ATOM 0 H ALA A 15 2.616 -7.748 1.981 1.00 0.00 H new ATOM 0 HA ALA A 15 1.689 -5.073 2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.839 -4.915 -0.125 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.841 -5.738 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.005 -6.687 -0.158 1.00 0.00 H new ATOM 196 N ASP A 16 -0.006 -7.163 0.214 1.00 0.00 N ATOM 197 CA ASP A 16 -1.223 -7.338 -0.573 1.00 0.00 C ATOM 198 C ASP A 16 -2.443 -6.918 0.231 1.00 0.00 C ATOM 199 O ASP A 16 -3.408 -6.381 -0.316 1.00 0.00 O ATOM 200 CB ASP A 16 -1.380 -8.793 -1.016 1.00 0.00 C ATOM 201 CG ASP A 16 -1.795 -8.906 -2.470 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.010 -8.844 -2.750 1.00 0.00 O ATOM 203 OD2 ASP A 16 -0.917 -9.059 -3.340 1.00 0.00 O ATOM 0 H ASP A 16 0.462 -8.036 0.459 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.142 -6.707 -1.458 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.438 -9.320 -0.867 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.123 -9.284 -0.388 1.00 0.00 H new ATOM 208 N ALA A 17 -2.396 -7.166 1.535 1.00 0.00 N ATOM 209 CA ALA A 17 -3.464 -6.751 2.433 1.00 0.00 C ATOM 210 C ALA A 17 -3.565 -5.233 2.463 1.00 0.00 C ATOM 211 O ALA A 17 -4.654 -4.675 2.567 1.00 0.00 O ATOM 212 CB ALA A 17 -3.233 -7.297 3.836 1.00 0.00 C ATOM 0 H ALA A 17 -1.627 -7.654 1.994 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.404 -7.158 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.043 -6.974 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.205 -8.386 3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.285 -6.922 4.221 1.00 0.00 H new ATOM 218 N LEU A 18 -2.420 -4.571 2.351 1.00 0.00 N ATOM 219 CA LEU A 18 -2.383 -3.117 2.315 1.00 0.00 C ATOM 220 C LEU A 18 -2.978 -2.615 1.010 1.00 0.00 C ATOM 221 O LEU A 18 -3.781 -1.684 1.005 1.00 0.00 O ATOM 222 CB LEU A 18 -0.950 -2.614 2.461 1.00 0.00 C ATOM 223 CG LEU A 18 -0.299 -2.880 3.818 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.926 -2.000 3.986 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.287 -2.637 4.950 1.00 0.00 C ATOM 0 H LEU A 18 -1.506 -5.019 2.284 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.972 -2.734 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.339 -3.078 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.939 -1.540 2.276 1.00 0.00 H new ATOM 0 HG LEU A 18 0.008 -3.925 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.384 -2.195 4.955 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.643 -2.220 3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.632 -0.952 3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.801 -2.833 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.626 -1.602 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.143 -3.302 4.835 1.00 0.00 H new ATOM 237 N ALA A 19 -2.578 -3.238 -0.092 1.00 0.00 N ATOM 238 CA ALA A 19 -3.136 -2.919 -1.402 1.00 0.00 C ATOM 239 C ALA A 19 -4.655 -3.054 -1.382 1.00 0.00 C ATOM 240 O ALA A 19 -5.372 -2.198 -1.901 1.00 0.00 O ATOM 241 CB ALA A 19 -2.533 -3.820 -2.471 1.00 0.00 C ATOM 0 H ALA A 19 -1.867 -3.969 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.886 -1.886 -1.642 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.960 -3.569 -3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.453 -3.676 -2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.754 -4.861 -2.236 1.00 0.00 H new ATOM 247 N ALA A 20 -5.132 -4.127 -0.761 1.00 0.00 N ATOM 248 CA ALA A 20 -6.561 -4.360 -0.613 1.00 0.00 C ATOM 249 C ALA A 20 -7.200 -3.283 0.258 1.00 0.00 C ATOM 250 O ALA A 20 -8.241 -2.729 -0.092 1.00 0.00 O ATOM 251 CB ALA A 20 -6.814 -5.740 -0.023 1.00 0.00 C ATOM 0 H ALA A 20 -4.544 -4.852 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.018 -4.313 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.887 -5.900 0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.397 -6.500 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.340 -5.810 0.956 1.00 0.00 H new ATOM 257 N ALA A 21 -6.560 -2.984 1.385 1.00 0.00 N ATOM 258 CA ALA A 21 -7.064 -1.984 2.324 1.00 0.00 C ATOM 259 C ALA A 21 -7.147 -0.603 1.678 1.00 0.00 C ATOM 260 O ALA A 21 -8.126 0.122 1.862 1.00 0.00 O ATOM 261 CB ALA A 21 -6.181 -1.934 3.562 1.00 0.00 C ATOM 0 H ALA A 21 -5.685 -3.423 1.672 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.073 -2.277 2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.567 -1.185 4.254 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.179 -2.910 4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.164 -1.671 3.273 1.00 0.00 H new ATOM 267 N LYS A 22 -6.129 -0.252 0.899 1.00 0.00 N ATOM 268 CA LYS A 22 -6.090 1.041 0.232 1.00 0.00 C ATOM 269 C LYS A 22 -7.163 1.110 -0.848 1.00 0.00 C ATOM 270 O LYS A 22 -7.775 2.158 -1.071 1.00 0.00 O ATOM 271 CB LYS A 22 -4.707 1.284 -0.376 1.00 0.00 C ATOM 272 CG LYS A 22 -3.801 2.137 0.498 1.00 0.00 C ATOM 273 CD LYS A 22 -3.152 1.314 1.604 1.00 0.00 C ATOM 274 CE LYS A 22 -1.947 2.020 2.201 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.342 3.192 3.027 1.00 0.00 N ATOM 0 H LYS A 22 -5.321 -0.846 0.715 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.287 1.820 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.225 0.323 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.825 1.769 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.027 2.595 -0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.379 2.949 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.884 1.118 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.846 0.347 1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.382 1.318 2.814 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.285 2.348 1.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.491 3.645 3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.859 3.875 2.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.953 2.877 3.807 1.00 0.00 H new ATOM 289 N LYS A 23 -7.389 -0.019 -1.508 1.00 0.00 N ATOM 290 CA LYS A 23 -8.430 -0.120 -2.518 1.00 0.00 C ATOM 291 C LYS A 23 -9.803 -0.005 -1.873 1.00 0.00 C ATOM 292 O LYS A 23 -10.683 0.683 -2.381 1.00 0.00 O ATOM 293 CB LYS A 23 -8.318 -1.447 -3.269 1.00 0.00 C ATOM 294 CG LYS A 23 -8.977 -1.430 -4.637 1.00 0.00 C ATOM 295 CD LYS A 23 -9.166 -2.838 -5.181 1.00 0.00 C ATOM 296 CE LYS A 23 -7.995 -3.256 -6.054 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.633 -4.686 -5.856 1.00 0.00 N ATOM 0 H LYS A 23 -6.862 -0.880 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.302 0.697 -3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.264 -1.701 -3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.771 -2.235 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.944 -0.932 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.367 -0.850 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.273 -3.539 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.089 -2.886 -5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.246 -3.087 -7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.132 -2.629 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.830 -4.929 -6.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.369 -4.843 -4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.447 -5.287 -6.097 1.00 0.00 H new ATOM 311 N THR A 24 -9.964 -0.681 -0.744 1.00 0.00 N ATOM 312 CA THR A 24 -11.189 -0.658 0.014 1.00 0.00 C ATOM 313 C THR A 24 -11.514 0.757 0.490 1.00 0.00 C ATOM 314 O THR A 24 -12.669 1.190 0.439 1.00 0.00 O ATOM 315 CB THR A 24 -11.060 -1.620 1.202 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.154 -2.974 0.737 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.124 -1.359 2.239 1.00 0.00 C ATOM 0 H THR A 24 -9.236 -1.264 -0.332 1.00 0.00 H new ATOM 0 HA THR A 24 -12.012 -0.981 -0.624 1.00 0.00 H new ATOM 0 HB THR A 24 -10.089 -1.457 1.669 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.302 -3.241 0.333 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.004 -2.058 3.067 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.029 -0.338 2.609 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.109 -1.492 1.791 1.00 0.00 H new ATOM 325 N ALA A 25 -10.494 1.474 0.938 1.00 0.00 N ATOM 326 CA ALA A 25 -10.656 2.869 1.335 1.00 0.00 C ATOM 327 C ALA A 25 -11.129 3.717 0.158 1.00 0.00 C ATOM 328 O ALA A 25 -12.028 4.545 0.296 1.00 0.00 O ATOM 329 CB ALA A 25 -9.353 3.411 1.893 1.00 0.00 C ATOM 0 H ALA A 25 -9.544 1.115 1.037 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.417 2.919 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.488 4.452 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.058 2.825 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.576 3.345 1.131 1.00 0.00 H new ATOM 335 N ALA A 26 -10.521 3.497 -1.001 1.00 0.00 N ATOM 336 CA ALA A 26 -10.919 4.192 -2.222 1.00 0.00 C ATOM 337 C ALA A 26 -12.345 3.818 -2.611 1.00 0.00 C ATOM 338 O ALA A 26 -13.129 4.669 -3.030 1.00 0.00 O ATOM 339 CB ALA A 26 -9.952 3.872 -3.351 1.00 0.00 C ATOM 0 H ALA A 26 -9.749 2.842 -1.123 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.888 5.266 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.261 4.397 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.948 4.191 -3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.953 2.798 -3.537 1.00 0.00 H new ATOM 345 N ASP A 27 -12.669 2.542 -2.455 1.00 0.00 N ATOM 346 CA ASP A 27 -14.012 2.037 -2.721 1.00 0.00 C ATOM 347 C ASP A 27 -15.036 2.779 -1.873 1.00 0.00 C ATOM 348 O ASP A 27 -16.036 3.284 -2.385 1.00 0.00 O ATOM 349 CB ASP A 27 -14.076 0.538 -2.421 1.00 0.00 C ATOM 350 CG ASP A 27 -15.211 -0.163 -3.141 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.387 0.157 -2.871 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.934 -1.059 -3.967 1.00 0.00 O ATOM 0 H ASP A 27 -12.011 1.828 -2.141 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.244 2.202 -3.773 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.131 0.075 -2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.190 0.393 -1.347 1.00 0.00 H new ATOM 357 N ALA A 28 -14.764 2.864 -0.576 1.00 0.00 N ATOM 358 CA ALA A 28 -15.649 3.552 0.355 1.00 0.00 C ATOM 359 C ALA A 28 -15.720 5.046 0.048 1.00 0.00 C ATOM 360 O ALA A 28 -16.769 5.675 0.209 1.00 0.00 O ATOM 361 CB ALA A 28 -15.183 3.331 1.787 1.00 0.00 C ATOM 0 H ALA A 28 -13.932 2.462 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.649 3.135 0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.853 3.851 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.190 2.264 2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.171 3.720 1.905 1.00 0.00 H new