USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.333 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 226 N LEU A 16 6.986 -0.605 -7.760 1.00 0.00 N ATOM 227 CA LEU A 16 5.847 0.332 -8.007 1.00 0.00 C ATOM 228 C LEU A 16 4.820 -0.325 -8.939 1.00 0.00 C ATOM 229 O LEU A 16 3.631 -0.173 -8.738 1.00 0.00 O ATOM 230 CB LEU A 16 6.463 1.577 -8.656 1.00 0.00 C ATOM 231 CG LEU A 16 5.525 2.775 -8.469 1.00 0.00 C ATOM 232 CD1 LEU A 16 5.691 3.351 -7.059 1.00 0.00 C ATOM 233 CD2 LEU A 16 5.865 3.856 -9.498 1.00 0.00 C ATOM 0 HA LEU A 16 5.322 0.590 -7.087 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.434 1.790 -8.208 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.634 1.399 -9.718 1.00 0.00 H new ATOM 0 HG LEU A 16 4.495 2.446 -8.607 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.022 4.202 -6.932 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.448 2.585 -6.322 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.722 3.676 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.198 4.708 -9.365 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.897 4.178 -9.360 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.742 3.453 -10.503 1.00 0.00 H new ATOM 245 N ILE A 17 5.273 -1.046 -9.946 1.00 0.00 N ATOM 246 CA ILE A 17 4.334 -1.726 -10.905 1.00 0.00 C ATOM 247 C ILE A 17 3.338 -2.616 -10.140 1.00 0.00 C ATOM 248 O ILE A 17 2.161 -2.638 -10.456 1.00 0.00 O ATOM 249 CB ILE A 17 5.221 -2.563 -11.848 1.00 0.00 C ATOM 250 CG1 ILE A 17 6.100 -1.637 -12.711 1.00 0.00 C ATOM 251 CG2 ILE A 17 4.356 -3.438 -12.763 1.00 0.00 C ATOM 252 CD1 ILE A 17 5.242 -0.791 -13.662 1.00 0.00 C ATOM 0 H ILE A 17 6.263 -1.193 -10.145 1.00 0.00 H new ATOM 0 HA ILE A 17 3.740 -1.006 -11.467 1.00 0.00 H new ATOM 0 HB ILE A 17 5.858 -3.204 -11.238 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.687 -0.983 -12.066 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.807 -2.234 -13.287 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.999 -4.022 -13.422 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.751 -4.111 -12.156 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.703 -2.803 -13.362 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.888 -0.147 -14.259 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.675 -1.448 -14.322 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.553 -0.177 -13.082 1.00 0.00 H new ATOM 264 N PHE A 18 3.799 -3.335 -9.139 1.00 0.00 N ATOM 265 CA PHE A 18 2.878 -4.214 -8.346 1.00 0.00 C ATOM 266 C PHE A 18 1.825 -3.360 -7.619 1.00 0.00 C ATOM 267 O PHE A 18 0.672 -3.745 -7.530 1.00 0.00 O ATOM 268 CB PHE A 18 3.768 -4.957 -7.342 1.00 0.00 C ATOM 269 CG PHE A 18 3.032 -6.169 -6.818 1.00 0.00 C ATOM 270 CD1 PHE A 18 3.070 -7.375 -7.529 1.00 0.00 C ATOM 271 CD2 PHE A 18 2.310 -6.088 -5.620 1.00 0.00 C ATOM 272 CE1 PHE A 18 2.389 -8.498 -7.044 1.00 0.00 C ATOM 273 CE2 PHE A 18 1.627 -7.211 -5.136 1.00 0.00 C ATOM 274 CZ PHE A 18 1.667 -8.416 -5.848 1.00 0.00 C ATOM 0 H PHE A 18 4.774 -3.350 -8.838 1.00 0.00 H new ATOM 0 HA PHE A 18 2.335 -4.913 -8.983 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.699 -5.262 -7.821 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.035 -4.296 -6.518 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.626 -7.439 -8.453 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.280 -5.159 -5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.421 -9.428 -7.593 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.069 -7.147 -4.213 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.141 -9.282 -5.474 1.00 0.00 H new ATOM 284 N THR A 19 2.213 -2.210 -7.108 1.00 0.00 N ATOM 285 CA THR A 19 1.241 -1.320 -6.392 1.00 0.00 C ATOM 286 C THR A 19 0.181 -0.811 -7.378 1.00 0.00 C ATOM 287 O THR A 19 -0.985 -0.722 -7.040 1.00 0.00 O ATOM 288 CB THR A 19 2.063 -0.150 -5.831 1.00 0.00 C ATOM 289 OG1 THR A 19 3.138 -0.659 -5.056 1.00 0.00 O ATOM 290 CG2 THR A 19 1.180 0.735 -4.948 1.00 0.00 C ATOM 0 H THR A 19 3.166 -1.850 -7.158 1.00 0.00 H new ATOM 0 HA THR A 19 0.720 -1.849 -5.594 1.00 0.00 H new ATOM 0 HB THR A 19 2.451 0.443 -6.659 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.665 0.086 -4.698 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.771 1.562 -4.555 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.353 1.129 -5.539 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.786 0.145 -4.121 1.00 0.00 H new ATOM 298 N ILE A 20 0.580 -0.487 -8.590 1.00 0.00 N ATOM 299 CA ILE A 20 -0.398 0.009 -9.610 1.00 0.00 C ATOM 300 C ILE A 20 -1.362 -1.127 -9.983 1.00 0.00 C ATOM 301 O ILE A 20 -2.550 -0.906 -10.067 1.00 0.00 O ATOM 302 CB ILE A 20 0.438 0.463 -10.819 1.00 0.00 C ATOM 303 CG1 ILE A 20 1.251 1.710 -10.441 1.00 0.00 C ATOM 304 CG2 ILE A 20 -0.481 0.804 -11.998 1.00 0.00 C ATOM 305 CD1 ILE A 20 2.644 1.628 -11.067 1.00 0.00 C ATOM 0 H ILE A 20 1.545 -0.546 -8.915 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.004 0.836 -9.240 1.00 0.00 H new ATOM 0 HB ILE A 20 1.109 -0.346 -11.107 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.739 2.608 -10.787 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.333 1.787 -9.357 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.121 1.124 -12.848 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.060 -0.077 -12.275 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.159 1.608 -11.710 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.217 2.515 -10.796 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.156 0.739 -10.700 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.553 1.572 -12.152 1.00 0.00 H new ATOM 317 N THR A 21 -0.862 -2.329 -10.193 1.00 0.00 N ATOM 318 CA THR A 21 -1.753 -3.488 -10.551 1.00 0.00 C ATOM 319 C THR A 21 -2.800 -3.707 -9.441 1.00 0.00 C ATOM 320 O THR A 21 -3.959 -3.959 -9.722 1.00 0.00 O ATOM 321 CB THR A 21 -0.824 -4.709 -10.684 1.00 0.00 C ATOM 322 OG1 THR A 21 0.103 -4.492 -11.741 1.00 0.00 O ATOM 323 CG2 THR A 21 -1.634 -5.973 -10.994 1.00 0.00 C ATOM 0 H THR A 21 0.130 -2.557 -10.131 1.00 0.00 H new ATOM 0 HA THR A 21 -2.301 -3.313 -11.477 1.00 0.00 H new ATOM 0 HB THR A 21 -0.296 -4.842 -9.740 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.818 -3.898 -11.432 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.959 -6.824 -11.084 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.344 -6.157 -10.188 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.175 -5.838 -11.931 1.00 0.00 H new ATOM 331 N LYS A 22 -2.392 -3.603 -8.191 1.00 0.00 N ATOM 332 CA LYS A 22 -3.339 -3.792 -7.039 1.00 0.00 C ATOM 333 C LYS A 22 -4.491 -2.774 -7.117 1.00 0.00 C ATOM 334 O LYS A 22 -5.616 -3.085 -6.779 1.00 0.00 O ATOM 335 CB LYS A 22 -2.494 -3.560 -5.779 1.00 0.00 C ATOM 336 CG LYS A 22 -3.118 -4.284 -4.577 1.00 0.00 C ATOM 337 CD LYS A 22 -2.154 -5.349 -4.038 1.00 0.00 C ATOM 338 CE LYS A 22 -0.879 -4.682 -3.498 1.00 0.00 C ATOM 339 NZ LYS A 22 -0.390 -5.554 -2.386 1.00 0.00 N ATOM 0 H LYS A 22 -1.432 -3.393 -7.919 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.795 -4.782 -7.043 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.479 -3.921 -5.942 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.423 -2.492 -5.572 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.352 -3.565 -3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.058 -4.750 -4.872 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.638 -5.921 -3.246 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.898 -6.053 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.126 -4.591 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.089 -3.675 -3.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.477 -5.147 -1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.120 -5.617 -1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.187 -6.505 -2.754 1.00 0.00 H new ATOM 353 N ILE A 23 -4.212 -1.571 -7.567 1.00 0.00 N ATOM 354 CA ILE A 23 -5.275 -0.520 -7.689 1.00 0.00 C ATOM 355 C ILE A 23 -5.863 -0.529 -9.114 1.00 0.00 C ATOM 356 O ILE A 23 -6.953 -0.039 -9.328 1.00 0.00 O ATOM 357 CB ILE A 23 -4.569 0.814 -7.378 1.00 0.00 C ATOM 358 CG1 ILE A 23 -4.011 0.801 -5.943 1.00 0.00 C ATOM 359 CG2 ILE A 23 -5.543 1.989 -7.528 1.00 0.00 C ATOM 360 CD1 ILE A 23 -5.129 0.544 -4.923 1.00 0.00 C ATOM 0 H ILE A 23 -3.282 -1.270 -7.858 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.109 -0.689 -7.008 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.750 0.935 -8.087 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.246 0.029 -5.853 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.529 1.754 -5.727 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.025 2.922 -7.304 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.921 2.020 -8.550 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.376 1.862 -6.837 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.710 0.539 -3.917 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.879 1.331 -5.000 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.593 -0.421 -5.127 1.00 0.00 H new ATOM 372 N LEU A 24 -5.157 -1.082 -10.083 1.00 0.00 N ATOM 373 CA LEU A 24 -5.665 -1.132 -11.494 1.00 0.00 C ATOM 374 C LEU A 24 -7.011 -1.866 -11.548 1.00 0.00 C ATOM 375 O LEU A 24 -7.935 -1.402 -12.185 1.00 0.00 O ATOM 376 CB LEU A 24 -4.601 -1.896 -12.295 1.00 0.00 C ATOM 377 CG LEU A 24 -4.596 -1.424 -13.751 1.00 0.00 C ATOM 378 CD1 LEU A 24 -3.895 -0.066 -13.855 1.00 0.00 C ATOM 379 CD2 LEU A 24 -3.847 -2.449 -14.609 1.00 0.00 C ATOM 0 H LEU A 24 -4.239 -1.505 -9.950 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.828 -0.134 -11.900 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.618 -1.739 -11.851 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.802 -2.966 -12.253 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.623 -1.325 -14.103 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.895 0.265 -14.894 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.423 0.664 -13.242 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.867 -0.159 -13.504 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.840 -2.118 -15.648 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.822 -2.543 -14.251 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.346 -3.416 -14.539 1.00 0.00 H new ATOM 391 N LEU A 25 -7.126 -2.994 -10.878 1.00 0.00 N ATOM 392 CA LEU A 25 -8.421 -3.756 -10.876 1.00 0.00 C ATOM 393 C LEU A 25 -9.517 -2.928 -10.193 1.00 0.00 C ATOM 394 O LEU A 25 -10.685 -3.040 -10.519 1.00 0.00 O ATOM 395 CB LEU A 25 -8.157 -5.058 -10.106 1.00 0.00 C ATOM 396 CG LEU A 25 -7.609 -6.133 -11.055 1.00 0.00 C ATOM 397 CD1 LEU A 25 -6.077 -6.118 -11.031 1.00 0.00 C ATOM 398 CD2 LEU A 25 -8.111 -7.511 -10.608 1.00 0.00 C ATOM 0 H LEU A 25 -6.377 -3.420 -10.332 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.763 -3.969 -11.889 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.445 -4.875 -9.302 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.079 -5.408 -9.642 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.954 -5.926 -12.068 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.695 -6.883 -11.707 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.718 -5.140 -11.350 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.727 -6.320 -10.019 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.723 -8.276 -11.281 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.767 -7.712 -9.593 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.201 -7.526 -10.631 1.00 0.00 H new ATOM 410 N ALA A 26 -9.129 -2.096 -9.266 1.00 0.00 N ATOM 411 CA ALA A 26 -10.101 -1.223 -8.537 1.00 0.00 C ATOM 412 C ALA A 26 -10.429 0.020 -9.375 1.00 0.00 C ATOM 413 O ALA A 26 -11.546 0.501 -9.380 1.00 0.00 O ATOM 414 CB ALA A 26 -9.401 -0.831 -7.231 1.00 0.00 C ATOM 0 H ALA A 26 -8.158 -1.980 -8.975 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.045 -1.733 -8.345 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.058 -0.189 -6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.167 -1.729 -6.660 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -8.479 -0.296 -7.459 1.00 0.00 H new ATOM 420 N ILE A 27 -9.452 0.524 -10.077 1.00 0.00 N ATOM 421 CA ILE A 27 -9.638 1.736 -10.939 1.00 0.00 C ATOM 422 C ILE A 27 -9.587 1.330 -12.426 1.00 0.00 C ATOM 423 O ILE A 27 -8.897 1.936 -13.227 1.00 0.00 O ATOM 424 CB ILE A 27 -8.481 2.687 -10.558 1.00 0.00 C ATOM 425 CG1 ILE A 27 -8.479 2.956 -9.041 1.00 0.00 C ATOM 426 CG2 ILE A 27 -8.619 4.022 -11.302 1.00 0.00 C ATOM 427 CD1 ILE A 27 -9.782 3.639 -8.602 1.00 0.00 C ATOM 0 H ILE A 27 -8.507 0.140 -10.092 1.00 0.00 H new ATOM 0 HA ILE A 27 -10.602 2.222 -10.787 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.544 2.207 -10.841 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.357 2.017 -8.502 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.628 3.586 -8.781 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.797 4.681 -11.023 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.592 3.844 -12.377 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.566 4.491 -11.035 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.755 3.818 -7.527 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.889 4.589 -9.125 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.629 2.996 -8.842 1.00 0.00 H new