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= 0.102 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.206 -3.776 0.706 1.00 0.00 N ATOM 258 CA ALA A 21 -5.189 -3.377 1.712 1.00 0.00 C ATOM 259 C ALA A 21 -5.842 -2.043 1.373 1.00 0.00 C ATOM 260 O ALA A 21 -6.987 -1.791 1.751 1.00 0.00 O ATOM 261 CB ALA A 21 -4.538 -3.304 3.086 1.00 0.00 C ATOM 0 HA ALA A 21 -5.972 -4.136 1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.281 -3.006 3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.135 -4.282 3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.731 -2.572 3.068 1.00 0.00 H new ATOM 267 N LYS A 22 -5.112 -1.188 0.664 1.00 0.00 N ATOM 268 CA LYS A 22 -5.634 0.111 0.260 1.00 0.00 C ATOM 269 C LYS A 22 -6.870 -0.050 -0.624 1.00 0.00 C ATOM 270 O LYS A 22 -7.829 0.714 -0.514 1.00 0.00 O ATOM 271 CB LYS A 22 -4.559 0.905 -0.484 1.00 0.00 C ATOM 272 CG LYS A 22 -4.322 2.295 0.082 1.00 0.00 C ATOM 273 CD LYS A 22 -3.998 2.245 1.565 1.00 0.00 C ATOM 274 CE LYS A 22 -3.243 3.487 2.011 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.097 4.399 2.814 1.00 0.00 N ATOM 0 H LYS A 22 -4.157 -1.372 0.358 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.922 0.656 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.623 0.347 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.846 0.993 -1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.502 2.772 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.208 2.910 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.921 2.153 2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.401 1.358 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.375 3.191 2.600 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.869 4.018 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.544 5.233 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.913 4.702 2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.434 3.902 3.663 1.00 0.00 H new ATOM 289 N LYS A 23 -6.844 -1.058 -1.487 1.00 0.00 N ATOM 290 CA LYS A 23 -7.955 -1.317 -2.396 1.00 0.00 C ATOM 291 C LYS A 23 -9.130 -1.922 -1.640 1.00 0.00 C ATOM 292 O LYS A 23 -10.280 -1.532 -1.839 1.00 0.00 O ATOM 293 CB LYS A 23 -7.519 -2.258 -3.521 1.00 0.00 C ATOM 294 CG LYS A 23 -6.140 -1.951 -4.070 1.00 0.00 C ATOM 295 CD LYS A 23 -6.146 -1.894 -5.586 1.00 0.00 C ATOM 296 CE LYS A 23 -5.855 -0.493 -6.091 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.041 0.117 -6.743 1.00 0.00 N ATOM 0 H LYS A 23 -6.065 -1.710 -1.577 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.267 -0.368 -2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.534 -3.283 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.245 -2.201 -4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.792 -0.999 -3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.436 -2.713 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.402 -2.586 -5.980 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.116 -2.222 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.536 0.134 -5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.028 -0.527 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.802 1.073 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.331 -0.467 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.823 0.173 -6.059 1.00 0.00 H new ATOM 311 N THR A 24 -8.829 -2.869 -0.763 1.00 0.00 N ATOM 312 CA THR A 24 -9.849 -3.529 0.037 1.00 0.00 C ATOM 313 C THR A 24 -10.509 -2.544 0.999 1.00 0.00 C ATOM 314 O THR A 24 -11.697 -2.659 1.304 1.00 0.00 O ATOM 315 CB THR A 24 -9.239 -4.705 0.817 1.00 0.00 C ATOM 316 OG1 THR A 24 -7.998 -5.085 0.200 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.190 -5.894 0.841 1.00 0.00 C ATOM 0 H THR A 24 -7.880 -3.199 -0.587 1.00 0.00 H new ATOM 0 HA THR A 24 -10.614 -3.913 -0.638 1.00 0.00 H new ATOM 0 HB THR A 24 -9.063 -4.392 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.603 -5.834 0.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.735 -6.713 1.399 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.124 -5.603 1.321 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.392 -6.219 -0.180 1.00 0.00 H new ATOM 325 N ALA A 25 -9.738 -1.562 1.458 1.00 0.00 N ATOM 326 CA ALA A 25 -10.262 -0.507 2.315 1.00 0.00 C ATOM 327 C ALA A 25 -11.364 0.270 1.605 1.00 0.00 C ATOM 328 O ALA A 25 -12.412 0.552 2.185 1.00 0.00 O ATOM 329 CB ALA A 25 -9.143 0.434 2.735 1.00 0.00 C ATOM 0 H ALA A 25 -8.743 -1.477 1.248 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.688 -0.970 3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.548 1.218 3.375 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.384 -0.125 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.695 0.884 1.849 1.00 0.00 H new ATOM 335 N ALA A 26 -11.122 0.594 0.340 1.00 0.00 N ATOM 336 CA ALA A 26 -12.088 1.330 -0.463 1.00 0.00 C ATOM 337 C ALA A 26 -13.346 0.501 -0.695 1.00 0.00 C ATOM 338 O ALA A 26 -14.461 1.022 -0.654 1.00 0.00 O ATOM 339 CB ALA A 26 -11.468 1.741 -1.788 1.00 0.00 C ATOM 0 H ALA A 26 -10.261 0.357 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.372 2.230 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.202 2.290 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.602 2.376 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.155 0.851 -2.335 1.00 0.00 H new ATOM 345 N ASP A 27 -13.155 -0.794 -0.918 1.00 0.00 N ATOM 346 CA ASP A 27 -14.268 -1.711 -1.151 1.00 0.00 C ATOM 347 C ASP A 27 -15.097 -1.887 0.119 1.00 0.00 C ATOM 348 O ASP A 27 -16.320 -2.004 0.065 1.00 0.00 O ATOM 349 CB ASP A 27 -13.739 -3.063 -1.627 1.00 0.00 C ATOM 350 CG ASP A 27 -14.817 -4.126 -1.684 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.704 -4.042 -2.561 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.771 -5.062 -0.858 1.00 0.00 O ATOM 0 H ASP A 27 -12.236 -1.236 -0.943 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.910 -1.288 -1.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.296 -2.947 -2.616 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.944 -3.393 -0.958 1.00 0.00 H new ATOM 357 N ALA A 28 -14.423 -1.892 1.264 1.00 0.00 N ATOM 358 CA ALA A 28 -15.096 -2.001 2.557 1.00 0.00 C ATOM 359 C ALA A 28 -16.059 -0.837 2.777 1.00 0.00 C ATOM 360 O ALA A 28 -17.070 -0.975 3.465 1.00 0.00 O ATOM 361 CB ALA A 28 -14.078 -2.065 3.679 1.00 0.00 C ATOM 0 H ALA A 28 -13.407 -1.822 1.325 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.677 -2.923 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -14.595 -2.146 4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.436 -2.935 3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.470 -1.160 3.671 1.00 0.00 H new ATOM 367 N ALA A 29 -15.749 0.305 2.174 1.00 0.00 N ATOM 368 CA ALA A 29 -16.608 1.477 2.269 1.00 0.00 C ATOM 369 C ALA A 29 -17.933 1.237 1.553 1.00 0.00 C ATOM 370 O ALA A 29 -18.956 1.822 1.909 1.00 0.00 O ATOM 371 CB ALA A 29 -15.911 2.700 1.694 1.00 0.00 C ATOM 0 H ALA A 29 -14.908 0.443 1.614 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.815 1.659 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.569 3.565 1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.993 2.890 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.671 2.523 0.646 1.00 0.00 H new ATOM 377 N ALA A 30 -17.906 0.377 0.543 1.00 0.00 N ATOM 378 CA ALA A 30 -19.115 0.012 -0.179 1.00 0.00 C ATOM 379 C ALA A 30 -19.930 -0.986 0.636 1.00 0.00 C ATOM 380 O ALA A 30 -21.161 -0.988 0.598 1.00 0.00 O ATOM 381 CB ALA A 30 -18.768 -0.564 -1.543 1.00 0.00 C ATOM 0 H ALA A 30 -17.059 -0.080 0.206 1.00 0.00 H new ATOM 0 HA ALA A 30 -19.716 0.908 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -19.685 -0.831 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -18.220 0.179 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -18.150 -1.453 -1.416 1.00 0.00 H new