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 180:sc= -0.212 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.481 -4.443 1.015 1.00 0.00 N ATOM 258 CA ALA A 21 -5.396 -4.062 2.084 1.00 0.00 C ATOM 259 C ALA A 21 -6.045 -2.709 1.810 1.00 0.00 C ATOM 260 O ALA A 21 -7.205 -2.487 2.164 1.00 0.00 O ATOM 261 CB ALA A 21 -4.665 -4.037 3.417 1.00 0.00 C ATOM 0 HA ALA A 21 -6.190 -4.808 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.359 -3.751 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.261 -5.027 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.850 -3.315 3.371 1.00 0.00 H new ATOM 267 N LYS A 22 -5.295 -1.812 1.181 1.00 0.00 N ATOM 268 CA LYS A 22 -5.812 -0.494 0.837 1.00 0.00 C ATOM 269 C LYS A 22 -6.989 -0.609 -0.124 1.00 0.00 C ATOM 270 O LYS A 22 -7.971 0.130 -0.009 1.00 0.00 O ATOM 271 CB LYS A 22 -4.713 0.363 0.210 1.00 0.00 C ATOM 272 CG LYS A 22 -4.351 1.584 1.032 1.00 0.00 C ATOM 273 CD LYS A 22 -3.005 1.409 1.711 1.00 0.00 C ATOM 274 CE LYS A 22 -2.548 2.695 2.375 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.705 3.518 1.472 1.00 0.00 N ATOM 0 H LYS A 22 -4.328 -1.973 0.899 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.156 -0.016 1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.821 -0.249 0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.035 0.685 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.325 2.464 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.120 1.761 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.072 0.617 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.264 1.094 0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.419 3.273 2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.986 2.457 3.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.414 4.387 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.860 2.977 1.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.249 3.768 0.621 1.00 0.00 H new ATOM 289 N LYS A 23 -6.891 -1.557 -1.051 1.00 0.00 N ATOM 290 CA LYS A 23 -7.930 -1.768 -2.052 1.00 0.00 C ATOM 291 C LYS A 23 -9.198 -2.304 -1.404 1.00 0.00 C ATOM 292 O LYS A 23 -10.301 -1.846 -1.703 1.00 0.00 O ATOM 293 CB LYS A 23 -7.440 -2.736 -3.132 1.00 0.00 C ATOM 294 CG LYS A 23 -7.941 -2.389 -4.524 1.00 0.00 C ATOM 295 CD LYS A 23 -8.004 -3.615 -5.419 1.00 0.00 C ATOM 296 CE LYS A 23 -9.002 -3.431 -6.549 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.105 -4.423 -6.472 1.00 0.00 N ATOM 0 H LYS A 23 -6.098 -2.194 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.158 -0.809 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.350 -2.742 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.763 -3.746 -2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.931 -1.939 -4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.284 -1.644 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.016 -3.814 -5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.282 -4.486 -4.825 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.415 -2.423 -6.510 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.490 -3.529 -7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.767 -4.268 -7.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.713 -5.384 -6.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.609 -4.313 -5.569 1.00 0.00 H new ATOM 311 N THR A 24 -9.041 -3.265 -0.503 1.00 0.00 N ATOM 312 CA THR A 24 -10.175 -3.846 0.200 1.00 0.00 C ATOM 313 C THR A 24 -10.842 -2.809 1.101 1.00 0.00 C ATOM 314 O THR A 24 -12.066 -2.786 1.243 1.00 0.00 O ATOM 315 CB THR A 24 -9.738 -5.054 1.041 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.306 -5.104 1.102 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.272 -6.346 0.447 1.00 0.00 C ATOM 0 H THR A 24 -8.137 -3.659 -0.242 1.00 0.00 H new ATOM 0 HA THR A 24 -10.893 -4.180 -0.549 1.00 0.00 H new ATOM 0 HB THR A 24 -10.144 -4.943 2.046 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.028 -5.874 1.640 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.950 -7.188 1.059 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.361 -6.312 0.421 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.889 -6.466 -0.566 1.00 0.00 H new ATOM 325 N ALA A 25 -10.026 -1.947 1.698 1.00 0.00 N ATOM 326 CA ALA A 25 -10.534 -0.874 2.541 1.00 0.00 C ATOM 327 C ALA A 25 -11.333 0.124 1.715 1.00 0.00 C ATOM 328 O ALA A 25 -12.388 0.583 2.139 1.00 0.00 O ATOM 329 CB ALA A 25 -9.394 -0.175 3.266 1.00 0.00 C ATOM 0 H ALA A 25 -9.010 -1.972 1.613 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.197 -1.312 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.795 0.623 3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.865 -0.894 3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.703 0.247 2.536 1.00 0.00 H new ATOM 335 N ALA A 26 -10.830 0.446 0.527 1.00 0.00 N ATOM 336 CA ALA A 26 -11.533 1.348 -0.377 1.00 0.00 C ATOM 337 C ALA A 26 -12.839 0.721 -0.848 1.00 0.00 C ATOM 338 O ALA A 26 -13.861 1.398 -0.972 1.00 0.00 O ATOM 339 CB ALA A 26 -10.653 1.704 -1.563 1.00 0.00 C ATOM 0 H ALA A 26 -9.941 0.097 0.169 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.768 2.265 0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.193 2.378 -2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.746 2.194 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.387 0.796 -2.105 1.00 0.00 H new ATOM 345 N ASP A 27 -12.792 -0.581 -1.101 1.00 0.00 N ATOM 346 CA ASP A 27 -13.972 -1.346 -1.487 1.00 0.00 C ATOM 347 C ASP A 27 -15.041 -1.251 -0.408 1.00 0.00 C ATOM 348 O ASP A 27 -16.202 -0.942 -0.687 1.00 0.00 O ATOM 349 CB ASP A 27 -13.594 -2.812 -1.704 1.00 0.00 C ATOM 350 CG ASP A 27 -14.382 -3.477 -2.811 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.411 -2.922 -3.248 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.968 -4.570 -3.248 1.00 0.00 O ATOM 0 H ASP A 27 -11.938 -1.135 -1.045 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.367 -0.932 -2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.531 -2.875 -1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.751 -3.361 -0.776 1.00 0.00 H new ATOM 357 N ALA A 28 -14.627 -1.500 0.830 1.00 0.00 N ATOM 358 CA ALA A 28 -15.523 -1.426 1.976 1.00 0.00 C ATOM 359 C ALA A 28 -16.014 0.003 2.192 1.00 0.00 C ATOM 360 O ALA A 28 -17.176 0.223 2.527 1.00 0.00 O ATOM 361 CB ALA A 28 -14.825 -1.939 3.227 1.00 0.00 C ATOM 0 H ALA A 28 -13.668 -1.757 1.065 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.388 -2.057 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.507 -1.878 4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.525 -2.976 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.942 -1.331 3.426 1.00 0.00 H new ATOM 367 N ALA A 29 -15.123 0.968 1.984 1.00 0.00 N ATOM 368 CA ALA A 29 -15.461 2.380 2.135 1.00 0.00 C ATOM 369 C ALA A 29 -16.570 2.787 1.169 1.00 0.00 C ATOM 370 O ALA A 29 -17.403 3.634 1.488 1.00 0.00 O ATOM 371 CB ALA A 29 -14.229 3.247 1.921 1.00 0.00 C ATOM 0 H ALA A 29 -14.156 0.796 1.709 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.825 2.532 3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.498 4.297 2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.467 2.984 2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.838 3.082 0.917 1.00 0.00 H new ATOM 377 N ALA A 30 -16.588 2.159 -0.003 1.00 0.00 N ATOM 378 CA ALA A 30 -17.603 2.446 -1.012 1.00 0.00 C ATOM 379 C ALA A 30 -18.986 1.995 -0.547 1.00 0.00 C ATOM 380 O ALA A 30 -20.007 2.496 -1.019 1.00 0.00 O ATOM 381 CB ALA A 30 -17.244 1.781 -2.330 1.00 0.00 C ATOM 0 H ALA A 30 -15.911 1.447 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.633 3.525 -1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -18.011 2.005 -3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.282 2.158 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.181 0.702 -2.188 1.00 0.00 H new