USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 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 63:sc= 0.302 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.507 -4.471 1.198 1.00 0.00 N ATOM 258 CA ALA A 21 -5.410 -4.042 2.259 1.00 0.00 C ATOM 259 C ALA A 21 -6.081 -2.723 1.895 1.00 0.00 C ATOM 260 O ALA A 21 -7.208 -2.448 2.307 1.00 0.00 O ATOM 261 CB ALA A 21 -4.656 -3.917 3.575 1.00 0.00 C ATOM 0 HA ALA A 21 -6.188 -4.796 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.342 -3.596 4.359 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.227 -4.883 3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.858 -3.182 3.469 1.00 0.00 H new ATOM 267 N LYS A 22 -5.384 -1.908 1.113 1.00 0.00 N ATOM 268 CA LYS A 22 -5.943 -0.647 0.649 1.00 0.00 C ATOM 269 C LYS A 22 -7.084 -0.898 -0.333 1.00 0.00 C ATOM 270 O LYS A 22 -7.977 -0.065 -0.485 1.00 0.00 O ATOM 271 CB LYS A 22 -4.865 0.214 -0.010 1.00 0.00 C ATOM 272 CG LYS A 22 -4.856 1.656 0.471 1.00 0.00 C ATOM 273 CD LYS A 22 -3.852 1.863 1.593 1.00 0.00 C ATOM 274 CE LYS A 22 -4.545 2.241 2.893 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.092 1.398 4.034 1.00 0.00 N ATOM 0 H LYS A 22 -4.436 -2.097 0.789 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.334 -0.111 1.514 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.889 -0.230 0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.012 0.201 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.614 2.317 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.852 1.931 0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.273 0.951 1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.147 2.646 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.348 3.289 3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.623 2.138 2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.589 1.689 4.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.303 0.400 3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.067 1.516 4.167 1.00 0.00 H new ATOM 289 N LYS A 23 -7.058 -2.054 -0.987 1.00 0.00 N ATOM 290 CA LYS A 23 -8.110 -2.424 -1.924 1.00 0.00 C ATOM 291 C LYS A 23 -9.382 -2.789 -1.171 1.00 0.00 C ATOM 292 O LYS A 23 -10.482 -2.397 -1.560 1.00 0.00 O ATOM 293 CB LYS A 23 -7.667 -3.596 -2.801 1.00 0.00 C ATOM 294 CG LYS A 23 -6.638 -3.213 -3.853 1.00 0.00 C ATOM 295 CD LYS A 23 -7.180 -2.162 -4.807 1.00 0.00 C ATOM 296 CE LYS A 23 -6.087 -1.219 -5.271 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.585 0.168 -5.460 1.00 0.00 N ATOM 0 H LYS A 23 -6.320 -2.750 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.311 -1.567 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.251 -4.378 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.541 -4.019 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.741 -2.834 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.344 -4.099 -4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.632 -2.651 -5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.968 -1.593 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.278 -1.216 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.669 -1.584 -6.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.804 0.777 -5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.340 0.171 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.961 0.528 -4.559 1.00 0.00 H new ATOM 311 N THR A 24 -9.223 -3.531 -0.083 1.00 0.00 N ATOM 312 CA THR A 24 -10.351 -3.914 0.751 1.00 0.00 C ATOM 313 C THR A 24 -10.950 -2.689 1.436 1.00 0.00 C ATOM 314 O THR A 24 -12.170 -2.570 1.560 1.00 0.00 O ATOM 315 CB THR A 24 -9.926 -4.938 1.817 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.496 -5.020 1.862 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.512 -6.310 1.518 1.00 0.00 C ATOM 0 H THR A 24 -8.321 -3.880 0.242 1.00 0.00 H new ATOM 0 HA THR A 24 -11.101 -4.369 0.104 1.00 0.00 H new ATOM 0 HB THR A 24 -10.305 -4.608 2.784 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.127 -4.155 2.138 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.196 -7.016 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.600 -6.247 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.160 -6.652 0.545 1.00 0.00 H new ATOM 325 N ALA A 25 -10.080 -1.782 1.869 1.00 0.00 N ATOM 326 CA ALA A 25 -10.514 -0.538 2.491 1.00 0.00 C ATOM 327 C ALA A 25 -11.307 0.310 1.509 1.00 0.00 C ATOM 328 O ALA A 25 -12.382 0.812 1.834 1.00 0.00 O ATOM 329 CB ALA A 25 -9.312 0.239 2.998 1.00 0.00 C ATOM 0 H ALA A 25 -9.068 -1.887 1.800 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.161 -0.784 3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.648 1.167 3.461 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.775 -0.360 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.649 0.469 2.164 1.00 0.00 H new ATOM 335 N ALA A 26 -10.775 0.459 0.298 1.00 0.00 N ATOM 336 CA ALA A 26 -11.436 1.238 -0.740 1.00 0.00 C ATOM 337 C ALA A 26 -12.786 0.634 -1.095 1.00 0.00 C ATOM 338 O ALA A 26 -13.764 1.351 -1.298 1.00 0.00 O ATOM 339 CB ALA A 26 -10.558 1.331 -1.979 1.00 0.00 C ATOM 0 H ALA A 26 -9.886 0.048 0.013 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.602 2.243 -0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.068 1.917 -2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.615 1.814 -1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.360 0.329 -2.361 1.00 0.00 H new ATOM 345 N ASP A 27 -12.836 -0.690 -1.156 1.00 0.00 N ATOM 346 CA ASP A 27 -14.068 -1.403 -1.478 1.00 0.00 C ATOM 347 C ASP A 27 -15.130 -1.160 -0.414 1.00 0.00 C ATOM 348 O ASP A 27 -16.281 -0.858 -0.727 1.00 0.00 O ATOM 349 CB ASP A 27 -13.796 -2.905 -1.601 1.00 0.00 C ATOM 350 CG ASP A 27 -14.887 -3.633 -2.361 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.893 -3.569 -3.608 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.739 -4.283 -1.715 1.00 0.00 O ATOM 0 H ASP A 27 -12.033 -1.296 -0.986 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.437 -1.025 -2.432 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.842 -3.058 -2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.702 -3.337 -0.605 1.00 0.00 H new ATOM 357 N ALA A 28 -14.733 -1.289 0.847 1.00 0.00 N ATOM 358 CA ALA A 28 -15.640 -1.059 1.961 1.00 0.00 C ATOM 359 C ALA A 28 -16.078 0.402 2.009 1.00 0.00 C ATOM 360 O ALA A 28 -17.256 0.698 2.204 1.00 0.00 O ATOM 361 CB ALA A 28 -14.979 -1.461 3.270 1.00 0.00 C ATOM 0 H ALA A 28 -13.787 -1.552 1.122 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.528 -1.675 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.669 -1.284 4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.718 -2.519 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.076 -0.869 3.418 1.00 0.00 H new ATOM 367 N ALA A 29 -15.128 1.309 1.802 1.00 0.00 N ATOM 368 CA ALA A 29 -15.412 2.737 1.817 1.00 0.00 C ATOM 369 C ALA A 29 -16.371 3.112 0.695 1.00 0.00 C ATOM 370 O ALA A 29 -17.216 3.993 0.857 1.00 0.00 O ATOM 371 CB ALA A 29 -14.124 3.534 1.700 1.00 0.00 C ATOM 0 H ALA A 29 -14.151 1.077 1.621 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.888 2.979 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.353 4.600 1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.470 3.293 2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.624 3.282 0.765 1.00 0.00 H new ATOM 377 N ALA A 30 -16.235 2.442 -0.444 1.00 0.00 N ATOM 378 CA ALA A 30 -17.140 2.654 -1.566 1.00 0.00 C ATOM 379 C ALA A 30 -18.561 2.273 -1.177 1.00 0.00 C ATOM 380 O ALA A 30 -19.516 2.984 -1.486 1.00 0.00 O ATOM 381 CB ALA A 30 -16.685 1.854 -2.777 1.00 0.00 C ATOM 0 H ALA A 30 -15.507 1.748 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.124 3.712 -1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.373 2.025 -3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.683 2.170 -3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.673 0.793 -2.528 1.00 0.00 H new