USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0748 (180deg=-0.381) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.701 -1.436 -1.197 1.00 0.00 N ATOM 272 CA VAL A 17 2.395 -0.173 -1.395 1.00 0.00 C ATOM 273 C VAL A 17 3.528 -0.026 -0.402 1.00 0.00 C ATOM 274 O VAL A 17 4.506 0.663 -0.661 1.00 0.00 O ATOM 275 CB VAL A 17 1.433 1.028 -1.290 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.216 1.481 0.149 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.904 2.179 -2.167 1.00 0.00 C ATOM 0 HA VAL A 17 2.808 -0.182 -2.404 1.00 0.00 H new ATOM 0 HB VAL A 17 0.464 0.691 -1.657 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.531 2.329 0.164 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.792 0.661 0.729 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.170 1.778 0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.209 3.014 -2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.897 2.497 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.944 1.852 -3.206 1.00 0.00 H new ATOM 287 N ALA A 18 3.401 -0.694 0.727 1.00 0.00 N ATOM 288 CA ALA A 18 4.494 -0.749 1.690 1.00 0.00 C ATOM 289 C ALA A 18 5.724 -1.383 1.045 1.00 0.00 C ATOM 290 O ALA A 18 6.861 -1.040 1.365 1.00 0.00 O ATOM 291 CB ALA A 18 4.089 -1.523 2.935 1.00 0.00 C ATOM 0 H ALA A 18 2.562 -1.204 1.003 1.00 0.00 H new ATOM 0 HA ALA A 18 4.736 0.269 1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.924 -1.548 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.235 -1.035 3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.818 -2.542 2.658 1.00 0.00 H new ATOM 297 N SER A 19 5.483 -2.259 0.082 1.00 0.00 N ATOM 298 CA SER A 19 6.547 -2.927 -0.634 1.00 0.00 C ATOM 299 C SER A 19 6.934 -2.087 -1.835 1.00 0.00 C ATOM 300 O SER A 19 7.773 -2.471 -2.644 1.00 0.00 O ATOM 301 CB SER A 19 6.081 -4.302 -1.091 1.00 0.00 C ATOM 302 OG SER A 19 5.647 -5.086 0.010 1.00 0.00 O ATOM 0 H SER A 19 4.546 -2.523 -0.221 1.00 0.00 H new ATOM 0 HA SER A 19 7.409 -3.051 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.267 -4.194 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.894 -4.812 -1.607 1.00 0.00 H new ATOM 0 HG SER A 19 5.351 -5.964 -0.310 1.00 0.00 H new ATOM 308 N LYS A 20 6.310 -0.928 -1.936 1.00 0.00 N ATOM 309 CA LYS A 20 6.578 -0.009 -3.013 1.00 0.00 C ATOM 310 C LYS A 20 7.252 1.225 -2.454 1.00 0.00 C ATOM 311 O LYS A 20 7.500 2.196 -3.165 1.00 0.00 O ATOM 312 CB LYS A 20 5.287 0.380 -3.736 1.00 0.00 C ATOM 313 CG LYS A 20 4.916 -0.524 -4.908 1.00 0.00 C ATOM 314 CD LYS A 20 4.841 -1.990 -4.511 1.00 0.00 C ATOM 315 CE LYS A 20 4.343 -2.856 -5.657 1.00 0.00 C ATOM 316 NZ LYS A 20 2.959 -2.493 -6.070 1.00 0.00 N ATOM 0 H LYS A 20 5.606 -0.603 -1.273 1.00 0.00 H new ATOM 0 HA LYS A 20 7.234 -0.494 -3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.468 0.374 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.384 1.403 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.954 -0.211 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.652 -0.403 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.827 -2.333 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.176 -2.102 -3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.015 -2.751 -6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.369 -3.904 -5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.552 -3.265 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.374 -2.337 -5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.984 -1.623 -6.639 1.00 0.00 H new ATOM 330 N VAL A 21 7.540 1.178 -1.158 1.00 0.00 N ATOM 331 CA VAL A 21 8.102 2.322 -0.468 1.00 0.00 C ATOM 332 C VAL A 21 9.266 1.900 0.416 1.00 0.00 C ATOM 333 O VAL A 21 10.251 2.617 0.552 1.00 0.00 O ATOM 334 CB VAL A 21 7.040 3.049 0.393 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.794 3.350 -0.416 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.675 2.248 1.638 1.00 0.00 C ATOM 0 H VAL A 21 7.392 0.359 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 21 8.459 3.012 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 21 7.484 3.991 0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.066 3.861 0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.054 3.988 -1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.365 2.418 -0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.927 2.792 2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.271 1.280 1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.566 2.098 2.248 1.00 0.00 H new ATOM 346 N ALA A 22 9.152 0.728 1.009 1.00 0.00 N ATOM 347 CA ALA A 22 10.191 0.220 1.886 1.00 0.00 C ATOM 348 C ALA A 22 11.435 -0.187 1.099 1.00 0.00 C ATOM 349 O ALA A 22 12.534 0.251 1.431 1.00 0.00 O ATOM 350 CB ALA A 22 9.652 -0.937 2.701 1.00 0.00 C ATOM 0 H ALA A 22 8.349 0.108 0.900 1.00 0.00 H new ATOM 0 HA ALA A 22 10.492 1.017 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.435 -1.315 3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.808 -0.597 3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.325 -1.732 2.031 1.00 0.00 H new ATOM 356 N PRO A 23 11.303 -0.992 0.020 1.00 0.00 N ATOM 357 CA PRO A 23 12.458 -1.441 -0.744 1.00 0.00 C ATOM 358 C PRO A 23 13.061 -0.301 -1.547 1.00 0.00 C ATOM 359 O PRO A 23 14.236 -0.335 -1.912 1.00 0.00 O ATOM 360 CB PRO A 23 11.907 -2.522 -1.683 1.00 0.00 C ATOM 361 CG PRO A 23 10.508 -2.772 -1.232 1.00 0.00 C ATOM 362 CD PRO A 23 10.059 -1.513 -0.556 1.00 0.00 C ATOM 0 HA PRO A 23 13.252 -1.813 -0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.930 -2.189 -2.720 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.505 -3.432 -1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.863 -3.012 -2.077 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.465 -3.619 -0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.615 -0.811 -1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.310 -1.711 0.211 1.00 0.00 H new ATOM 370 N VAL A 24 12.252 0.720 -1.811 1.00 0.00 N ATOM 371 CA VAL A 24 12.729 1.861 -2.577 1.00 0.00 C ATOM 372 C VAL A 24 13.582 2.771 -1.694 1.00 0.00 C ATOM 373 O VAL A 24 14.671 3.167 -2.080 1.00 0.00 O ATOM 374 CB VAL A 24 11.585 2.658 -3.260 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.626 1.702 -3.928 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.845 3.569 -2.296 1.00 0.00 C ATOM 0 H VAL A 24 11.279 0.780 -1.511 1.00 0.00 H new ATOM 0 HA VAL A 24 13.345 1.466 -3.385 1.00 0.00 H new ATOM 0 HB VAL A 24 12.042 3.305 -4.009 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.825 2.265 -4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.158 1.119 -4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.202 1.031 -3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.057 4.100 -2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.404 2.972 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.542 4.289 -1.868 1.00 0.00 H new ATOM 386 N VAL A 25 13.109 3.051 -0.481 1.00 0.00 N ATOM 387 CA VAL A 25 13.859 3.874 0.467 1.00 0.00 C ATOM 388 C VAL A 25 15.082 3.127 0.938 1.00 0.00 C ATOM 389 O VAL A 25 16.085 3.709 1.342 1.00 0.00 O ATOM 390 CB VAL A 25 12.977 4.267 1.662 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.779 5.015 2.716 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.833 5.127 1.169 1.00 0.00 C ATOM 0 H VAL A 25 12.210 2.720 -0.131 1.00 0.00 H new ATOM 0 HA VAL A 25 14.174 4.788 -0.036 1.00 0.00 H new ATOM 0 HB VAL A 25 12.587 3.360 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.128 5.280 3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.588 4.380 3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.197 5.922 2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.202 5.410 2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.230 6.025 0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.242 4.566 0.445 1.00 0.00 H new ATOM 402 N ALA A 26 15.002 1.831 0.828 1.00 0.00 N ATOM 403 CA ALA A 26 16.127 0.972 1.089 1.00 0.00 C ATOM 404 C ALA A 26 17.156 1.090 -0.031 1.00 0.00 C ATOM 405 O ALA A 26 18.181 0.418 -0.031 1.00 0.00 O ATOM 406 CB ALA A 26 15.613 -0.433 1.246 1.00 0.00 C ATOM 0 H ALA A 26 14.153 1.337 0.554 1.00 0.00 H new ATOM 0 HA ALA A 26 16.635 1.266 2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.447 -1.106 1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.909 -0.472 2.077 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.110 -0.741 0.330 1.00 0.00 H new ATOM 412 N ALA A 27 16.850 1.955 -0.989 1.00 0.00 N ATOM 413 CA ALA A 27 17.767 2.283 -2.065 1.00 0.00 C ATOM 414 C ALA A 27 17.993 3.794 -2.133 1.00 0.00 C ATOM 415 O ALA A 27 18.918 4.268 -2.794 1.00 0.00 O ATOM 416 CB ALA A 27 17.221 1.764 -3.388 1.00 0.00 C ATOM 0 H ALA A 27 15.958 2.447 -1.039 1.00 0.00 H new ATOM 0 HA ALA A 27 18.726 1.804 -1.869 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.915 2.014 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.104 0.682 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.253 2.224 -3.588 1.00 0.00 H new ATOM 422 N PHE A 28 17.128 4.551 -1.465 1.00 0.00 N ATOM 423 CA PHE A 28 17.262 5.998 -1.400 1.00 0.00 C ATOM 424 C PHE A 28 18.019 6.423 -0.153 1.00 0.00 C ATOM 425 O PHE A 28 18.713 7.439 -0.147 1.00 0.00 O ATOM 426 CB PHE A 28 15.879 6.647 -1.415 1.00 0.00 C ATOM 427 CG PHE A 28 15.250 6.666 -2.761 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.287 5.745 -3.055 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.623 7.582 -3.728 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.690 5.712 -4.277 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.025 7.564 -4.974 1.00 0.00 C ATOM 432 CZ PHE A 28 14.052 6.622 -5.250 1.00 0.00 C ATOM 0 H PHE A 28 16.323 4.181 -0.959 1.00 0.00 H new ATOM 0 HA PHE A 28 17.829 6.328 -2.271 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.227 6.111 -0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.962 7.669 -1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.993 5.028 -2.303 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.385 8.315 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.931 4.972 -4.486 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.316 8.281 -5.727 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.578 6.598 -6.220 1.00 0.00 H new ATOM 442 N ALA A 29 17.883 5.637 0.900 1.00 0.00 N ATOM 443 CA ALA A 29 18.434 5.994 2.191 1.00 0.00 C ATOM 444 C ALA A 29 19.570 5.065 2.606 1.00 0.00 C ATOM 445 O ALA A 29 20.620 5.527 3.053 1.00 0.00 O ATOM 446 CB ALA A 29 17.332 5.976 3.233 1.00 0.00 C ATOM 0 H ALA A 29 17.393 4.743 0.884 1.00 0.00 H new ATOM 0 HA ALA A 29 18.853 6.997 2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.746 6.245 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.559 6.693 2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 29 16.898 4.977 3.287 1.00 0.00 H new