USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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 14:sc= 0.765 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 1.3 (180deg=1.08) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.308 -11.139 0.847 1.00 0.00 N ATOM 163 CA THR A 13 1.097 -11.170 1.670 1.00 0.00 C ATOM 164 C THR A 13 0.897 -9.906 2.519 1.00 0.00 C ATOM 165 O THR A 13 -0.235 -9.451 2.699 1.00 0.00 O ATOM 166 CB THR A 13 1.116 -12.400 2.588 1.00 0.00 C ATOM 167 OG1 THR A 13 2.116 -13.324 2.131 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.240 -13.084 2.604 1.00 0.00 C ATOM 0 HA THR A 13 0.259 -11.221 0.974 1.00 0.00 H new ATOM 0 HB THR A 13 1.350 -12.073 3.601 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.700 -12.879 1.481 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.202 -13.953 3.261 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.995 -12.387 2.968 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.498 -13.404 1.594 1.00 0.00 H new ATOM 176 N ALA A 14 1.983 -9.342 3.029 1.00 0.00 N ATOM 177 CA ALA A 14 1.902 -8.130 3.839 1.00 0.00 C ATOM 178 C ALA A 14 1.353 -6.971 3.014 1.00 0.00 C ATOM 179 O ALA A 14 0.360 -6.340 3.381 1.00 0.00 O ATOM 180 CB ALA A 14 3.269 -7.777 4.406 1.00 0.00 C ATOM 0 H ALA A 14 2.929 -9.701 2.898 1.00 0.00 H new ATOM 0 HA ALA A 14 1.220 -8.316 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.191 -6.871 5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.627 -8.596 5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.970 -7.610 3.588 1.00 0.00 H new ATOM 186 N ALA A 15 2.007 -6.706 1.891 1.00 0.00 N ATOM 187 CA ALA A 15 1.572 -5.661 0.969 1.00 0.00 C ATOM 188 C ALA A 15 0.232 -6.013 0.320 1.00 0.00 C ATOM 189 O ALA A 15 -0.497 -5.134 -0.138 1.00 0.00 O ATOM 190 CB ALA A 15 2.633 -5.421 -0.093 1.00 0.00 C ATOM 0 H ALA A 15 2.847 -7.203 1.594 1.00 0.00 H new ATOM 0 HA ALA A 15 1.432 -4.744 1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.296 -4.639 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.562 -5.110 0.385 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.803 -6.341 -0.652 1.00 0.00 H new ATOM 196 N ASP A 16 -0.087 -7.300 0.303 1.00 0.00 N ATOM 197 CA ASP A 16 -1.322 -7.783 -0.307 1.00 0.00 C ATOM 198 C ASP A 16 -2.524 -7.284 0.481 1.00 0.00 C ATOM 199 O ASP A 16 -3.520 -6.830 -0.090 1.00 0.00 O ATOM 200 CB ASP A 16 -1.335 -9.313 -0.345 1.00 0.00 C ATOM 201 CG ASP A 16 -1.996 -9.872 -1.589 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.208 -9.650 -1.777 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.305 -10.556 -2.373 1.00 0.00 O ATOM 0 H ASP A 16 0.495 -8.034 0.707 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.375 -7.402 -1.327 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.310 -9.680 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.856 -9.688 0.536 1.00 0.00 H new ATOM 208 N ALA A 17 -2.415 -7.361 1.803 1.00 0.00 N ATOM 209 CA ALA A 17 -3.475 -6.898 2.687 1.00 0.00 C ATOM 210 C ALA A 17 -3.699 -5.405 2.512 1.00 0.00 C ATOM 211 O ALA A 17 -4.835 -4.933 2.494 1.00 0.00 O ATOM 212 CB ALA A 17 -3.133 -7.216 4.134 1.00 0.00 C ATOM 0 H ALA A 17 -1.601 -7.741 2.286 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.396 -7.418 2.425 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.935 -6.864 4.783 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.017 -8.293 4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.202 -6.719 4.405 1.00 0.00 H new ATOM 218 N LEU A 18 -2.605 -4.669 2.353 1.00 0.00 N ATOM 219 CA LEU A 18 -2.673 -3.224 2.197 1.00 0.00 C ATOM 220 C LEU A 18 -3.306 -2.858 0.862 1.00 0.00 C ATOM 221 O LEU A 18 -4.153 -1.971 0.794 1.00 0.00 O ATOM 222 CB LEU A 18 -1.278 -2.608 2.300 1.00 0.00 C ATOM 223 CG LEU A 18 -0.638 -2.682 3.686 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.688 -1.946 3.694 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.574 -2.108 4.740 1.00 0.00 C ATOM 0 H LEU A 18 -1.660 -5.051 2.329 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.294 -2.825 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.623 -3.109 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.336 -1.562 1.999 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.455 -3.729 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.132 -2.007 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.361 -2.401 2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.525 -0.900 3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.100 -2.170 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.790 -1.065 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.504 -2.677 4.750 1.00 0.00 H new ATOM 237 N ALA A 19 -2.893 -3.553 -0.192 1.00 0.00 N ATOM 238 CA ALA A 19 -3.426 -3.322 -1.528 1.00 0.00 C ATOM 239 C ALA A 19 -4.947 -3.460 -1.547 1.00 0.00 C ATOM 240 O ALA A 19 -5.645 -2.675 -2.191 1.00 0.00 O ATOM 241 CB ALA A 19 -2.791 -4.285 -2.521 1.00 0.00 C ATOM 0 H ALA A 19 -2.185 -4.286 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.180 -2.301 -1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.198 -4.102 -3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.712 -4.133 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.008 -5.311 -2.223 1.00 0.00 H new ATOM 247 N ALA A 20 -5.456 -4.457 -0.835 1.00 0.00 N ATOM 248 CA ALA A 20 -6.894 -4.680 -0.749 1.00 0.00 C ATOM 249 C ALA A 20 -7.559 -3.668 0.185 1.00 0.00 C ATOM 250 O ALA A 20 -8.592 -3.088 -0.152 1.00 0.00 O ATOM 251 CB ALA A 20 -7.179 -6.100 -0.284 1.00 0.00 C ATOM 0 H ALA A 20 -4.894 -5.125 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.317 -4.542 -1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.256 -6.254 -0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.750 -6.808 -0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.735 -6.257 0.699 1.00 0.00 H new ATOM 257 N ALA A 21 -6.952 -3.451 1.347 1.00 0.00 N ATOM 258 CA ALA A 21 -7.512 -2.555 2.355 1.00 0.00 C ATOM 259 C ALA A 21 -7.586 -1.117 1.852 1.00 0.00 C ATOM 260 O ALA A 21 -8.592 -0.434 2.049 1.00 0.00 O ATOM 261 CB ALA A 21 -6.693 -2.622 3.631 1.00 0.00 C ATOM 0 H ALA A 21 -6.069 -3.885 1.616 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.529 -2.887 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.121 -1.949 4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.702 -3.642 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.666 -2.323 3.420 1.00 0.00 H new ATOM 267 N LYS A 22 -6.531 -0.668 1.183 1.00 0.00 N ATOM 268 CA LYS A 22 -6.478 0.694 0.682 1.00 0.00 C ATOM 269 C LYS A 22 -7.424 0.856 -0.501 1.00 0.00 C ATOM 270 O LYS A 22 -7.982 1.930 -0.721 1.00 0.00 O ATOM 271 CB LYS A 22 -5.054 1.063 0.274 1.00 0.00 C ATOM 272 CG LYS A 22 -4.304 1.834 1.343 1.00 0.00 C ATOM 273 CD LYS A 22 -3.679 0.902 2.369 1.00 0.00 C ATOM 274 CE LYS A 22 -3.265 1.656 3.621 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.134 2.583 3.355 1.00 0.00 N ATOM 0 H LYS A 22 -5.704 -1.228 0.977 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.792 1.367 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.503 0.152 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.088 1.659 -0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.526 2.439 0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.986 2.522 1.843 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.390 0.119 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.809 0.410 1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.115 2.220 4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.978 0.945 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.879 3.080 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.315 2.042 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.416 3.277 2.633 1.00 0.00 H new ATOM 289 N LYS A 23 -7.599 -0.223 -1.252 1.00 0.00 N ATOM 290 CA LYS A 23 -8.526 -0.238 -2.372 1.00 0.00 C ATOM 291 C LYS A 23 -9.946 0.003 -1.886 1.00 0.00 C ATOM 292 O LYS A 23 -10.667 0.828 -2.436 1.00 0.00 O ATOM 293 CB LYS A 23 -8.455 -1.568 -3.118 1.00 0.00 C ATOM 294 CG LYS A 23 -8.876 -1.453 -4.567 1.00 0.00 C ATOM 295 CD LYS A 23 -10.077 -2.329 -4.880 1.00 0.00 C ATOM 296 CE LYS A 23 -10.802 -1.846 -6.129 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.695 -0.691 -5.841 1.00 0.00 N ATOM 0 H LYS A 23 -7.107 -1.104 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.241 0.561 -3.056 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.436 -1.952 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.093 -2.295 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.116 -0.414 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.043 -1.736 -5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.751 -3.360 -5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.764 -2.325 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.071 -1.560 -6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.389 -2.664 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.294 -0.500 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.297 -0.913 -5.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.119 0.149 -5.629 1.00 0.00 H new ATOM 311 N THR A 24 -10.338 -0.729 -0.854 1.00 0.00 N ATOM 312 CA THR A 24 -11.662 -0.574 -0.266 1.00 0.00 C ATOM 313 C THR A 24 -11.832 0.811 0.369 1.00 0.00 C ATOM 314 O THR A 24 -12.931 1.369 0.362 1.00 0.00 O ATOM 315 CB THR A 24 -11.960 -1.703 0.753 1.00 0.00 C ATOM 316 OG1 THR A 24 -13.042 -2.510 0.265 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.313 -1.169 2.139 1.00 0.00 C ATOM 0 H THR A 24 -9.758 -1.438 -0.405 1.00 0.00 H new ATOM 0 HA THR A 24 -12.392 -0.657 -1.071 1.00 0.00 H new ATOM 0 HB THR A 24 -11.051 -2.295 0.856 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.231 -3.226 0.907 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.512 -2.004 2.811 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.480 -0.582 2.526 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.200 -0.539 2.071 1.00 0.00 H new ATOM 325 N ALA A 25 -10.750 1.371 0.906 1.00 0.00 N ATOM 326 CA ALA A 25 -10.785 2.732 1.429 1.00 0.00 C ATOM 327 C ALA A 25 -11.125 3.716 0.314 1.00 0.00 C ATOM 328 O ALA A 25 -12.066 4.505 0.428 1.00 0.00 O ATOM 329 CB ALA A 25 -9.456 3.092 2.081 1.00 0.00 C ATOM 0 H ALA A 25 -9.846 0.907 0.989 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.561 2.792 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.503 4.111 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.256 2.404 2.902 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.657 3.019 1.343 1.00 0.00 H new ATOM 335 N ALA A 26 -10.363 3.644 -0.773 1.00 0.00 N ATOM 336 CA ALA A 26 -10.612 4.469 -1.949 1.00 0.00 C ATOM 337 C ALA A 26 -11.987 4.166 -2.537 1.00 0.00 C ATOM 338 O ALA A 26 -12.658 5.047 -3.075 1.00 0.00 O ATOM 339 CB ALA A 26 -9.529 4.239 -2.991 1.00 0.00 C ATOM 0 H ALA A 26 -9.563 3.018 -0.863 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.591 5.516 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.726 4.861 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.558 4.501 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.525 3.190 -3.286 1.00 0.00 H new ATOM 345 N ASP A 27 -12.392 2.907 -2.431 1.00 0.00 N ATOM 346 CA ASP A 27 -13.702 2.457 -2.882 1.00 0.00 C ATOM 347 C ASP A 27 -14.812 3.232 -2.177 1.00 0.00 C ATOM 348 O ASP A 27 -15.693 3.808 -2.820 1.00 0.00 O ATOM 349 CB ASP A 27 -13.847 0.961 -2.593 1.00 0.00 C ATOM 350 CG ASP A 27 -14.209 0.150 -3.816 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.097 0.581 -4.584 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.603 -0.924 -4.016 1.00 0.00 O ATOM 0 H ASP A 27 -11.818 2.166 -2.028 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.788 2.636 -3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.911 0.585 -2.180 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.612 0.818 -1.830 1.00 0.00 H new ATOM 357 N ALA A 28 -14.748 3.250 -0.852 1.00 0.00 N ATOM 358 CA ALA A 28 -15.740 3.943 -0.035 1.00 0.00 C ATOM 359 C ALA A 28 -15.665 5.453 -0.242 1.00 0.00 C ATOM 360 O ALA A 28 -16.689 6.141 -0.243 1.00 0.00 O ATOM 361 CB ALA A 28 -15.544 3.601 1.435 1.00 0.00 C ATOM 0 H ALA A 28 -14.014 2.789 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.729 3.608 -0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.290 4.124 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.655 2.526 1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.547 3.908 1.750 1.00 0.00 H new