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+ 174:sc= 0 (180deg=-0.0375) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.680 -1.492 -1.252 1.00 0.00 N ATOM 272 CA VAL A 17 2.437 -0.259 -1.423 1.00 0.00 C ATOM 273 C VAL A 17 3.601 -0.206 -0.459 1.00 0.00 C ATOM 274 O VAL A 17 4.624 0.399 -0.743 1.00 0.00 O ATOM 275 CB VAL A 17 1.534 0.981 -1.231 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.352 1.354 0.237 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.046 2.165 -2.038 1.00 0.00 C ATOM 0 HA VAL A 17 2.824 -0.248 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 17 0.548 0.710 -1.609 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.709 2.231 0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.893 0.521 0.770 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.323 1.577 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.391 3.022 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.056 2.417 -1.714 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.059 1.905 -3.097 1.00 0.00 H new ATOM 287 N ALA A 18 3.446 -0.859 0.676 1.00 0.00 N ATOM 288 CA ALA A 18 4.544 -0.983 1.629 1.00 0.00 C ATOM 289 C ALA A 18 5.723 -1.698 0.982 1.00 0.00 C ATOM 290 O ALA A 18 6.879 -1.474 1.335 1.00 0.00 O ATOM 291 CB ALA A 18 4.100 -1.722 2.881 1.00 0.00 C ATOM 0 H ALA A 18 2.578 -1.311 0.964 1.00 0.00 H new ATOM 0 HA ALA A 18 4.856 0.020 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.938 -1.800 3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.286 -1.175 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.758 -2.721 2.612 1.00 0.00 H new ATOM 297 N SER A 19 5.423 -2.519 -0.011 1.00 0.00 N ATOM 298 CA SER A 19 6.434 -3.265 -0.725 1.00 0.00 C ATOM 299 C SER A 19 6.887 -2.451 -1.924 1.00 0.00 C ATOM 300 O SER A 19 7.719 -2.884 -2.716 1.00 0.00 O ATOM 301 CB SER A 19 5.855 -4.595 -1.185 1.00 0.00 C ATOM 302 OG SER A 19 5.211 -5.268 -0.111 1.00 0.00 O ATOM 0 H SER A 19 4.472 -2.684 -0.341 1.00 0.00 H new ATOM 0 HA SER A 19 7.286 -3.459 -0.073 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.143 -4.426 -1.993 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.650 -5.222 -1.588 1.00 0.00 H new ATOM 0 HG SER A 19 4.845 -6.119 -0.431 1.00 0.00 H new ATOM 308 N LYS A 20 6.317 -1.261 -2.045 1.00 0.00 N ATOM 309 CA LYS A 20 6.632 -0.366 -3.131 1.00 0.00 C ATOM 310 C LYS A 20 7.336 0.860 -2.584 1.00 0.00 C ATOM 311 O LYS A 20 7.601 1.821 -3.304 1.00 0.00 O ATOM 312 CB LYS A 20 5.368 0.042 -3.888 1.00 0.00 C ATOM 313 CG LYS A 20 5.000 -0.886 -5.044 1.00 0.00 C ATOM 314 CD LYS A 20 4.758 -2.315 -4.585 1.00 0.00 C ATOM 315 CE LYS A 20 4.312 -3.208 -5.732 1.00 0.00 C ATOM 316 NZ LYS A 20 5.379 -3.387 -6.753 1.00 0.00 N ATOM 0 H LYS A 20 5.625 -0.896 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 20 7.289 -0.881 -3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.534 0.078 -3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.501 1.052 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.104 -0.509 -5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.800 -0.875 -5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.672 -2.716 -4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.999 -2.322 -3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.020 -4.182 -5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.429 -2.777 -6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.068 -4.082 -7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.569 -2.477 -7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.247 -3.728 -6.292 1.00 0.00 H new ATOM 330 N VAL A 21 7.636 0.805 -1.293 1.00 0.00 N ATOM 331 CA VAL A 21 8.230 1.925 -0.591 1.00 0.00 C ATOM 332 C VAL A 21 9.400 1.453 0.261 1.00 0.00 C ATOM 333 O VAL A 21 10.420 2.120 0.363 1.00 0.00 O ATOM 334 CB VAL A 21 7.199 2.652 0.307 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.968 3.038 -0.487 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.808 1.803 1.508 1.00 0.00 C ATOM 0 H VAL A 21 7.474 -0.015 -0.709 1.00 0.00 H new ATOM 0 HA VAL A 21 8.583 2.630 -1.344 1.00 0.00 H new ATOM 0 HB VAL A 21 7.674 3.561 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.259 3.547 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.254 3.704 -1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.504 2.141 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.083 2.345 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.366 0.868 1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.694 1.588 2.105 1.00 0.00 H new ATOM 346 N ALA A 22 9.258 0.280 0.852 1.00 0.00 N ATOM 347 CA ALA A 22 10.304 -0.275 1.690 1.00 0.00 C ATOM 348 C ALA A 22 11.572 -0.577 0.887 1.00 0.00 C ATOM 349 O ALA A 22 12.668 -0.219 1.322 1.00 0.00 O ATOM 350 CB ALA A 22 9.787 -1.515 2.388 1.00 0.00 C ATOM 0 H ALA A 22 8.428 -0.306 0.767 1.00 0.00 H new ATOM 0 HA ALA A 22 10.578 0.467 2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.573 -1.932 3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.928 -1.253 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.488 -2.253 1.644 1.00 0.00 H new ATOM 356 N PRO A 23 11.469 -1.208 -0.306 1.00 0.00 N ATOM 357 CA PRO A 23 12.643 -1.510 -1.108 1.00 0.00 C ATOM 358 C PRO A 23 13.203 -0.259 -1.768 1.00 0.00 C ATOM 359 O PRO A 23 14.371 -0.215 -2.151 1.00 0.00 O ATOM 360 CB PRO A 23 12.143 -2.494 -2.174 1.00 0.00 C ATOM 361 CG PRO A 23 10.734 -2.815 -1.807 1.00 0.00 C ATOM 362 CD PRO A 23 10.246 -1.675 -0.967 1.00 0.00 C ATOM 0 HA PRO A 23 13.450 -1.920 -0.500 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.196 -2.052 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.757 -3.395 -2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.118 -2.932 -2.698 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.680 -3.754 -1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.791 -0.892 -1.574 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.495 -1.997 -0.246 1.00 0.00 H new ATOM 370 N VAL A 24 12.365 0.765 -1.888 1.00 0.00 N ATOM 371 CA VAL A 24 12.790 1.999 -2.536 1.00 0.00 C ATOM 372 C VAL A 24 13.544 2.891 -1.553 1.00 0.00 C ATOM 373 O VAL A 24 14.575 3.456 -1.893 1.00 0.00 O ATOM 374 CB VAL A 24 11.616 2.770 -3.194 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.757 1.816 -3.995 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.778 3.539 -2.187 1.00 0.00 C ATOM 0 H VAL A 24 11.402 0.766 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 24 13.464 1.714 -3.344 1.00 0.00 H new ATOM 0 HB VAL A 24 12.050 3.514 -3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.935 2.365 -4.454 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.361 1.349 -4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.356 1.046 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.972 4.058 -2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.354 2.845 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.405 4.266 -1.671 1.00 0.00 H new ATOM 386 N VAL A 25 13.052 2.984 -0.320 1.00 0.00 N ATOM 387 CA VAL A 25 13.730 3.744 0.731 1.00 0.00 C ATOM 388 C VAL A 25 15.037 3.085 1.074 1.00 0.00 C ATOM 389 O VAL A 25 15.983 3.719 1.520 1.00 0.00 O ATOM 390 CB VAL A 25 12.850 3.858 1.987 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.581 4.581 3.110 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.573 4.584 1.634 1.00 0.00 C ATOM 0 H VAL A 25 12.183 2.541 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 25 13.919 4.751 0.359 1.00 0.00 H new ATOM 0 HB VAL A 25 12.614 2.855 2.343 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.933 4.646 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.485 4.030 3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.849 5.585 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.945 4.668 2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.812 5.581 1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.040 4.028 0.863 1.00 0.00 H new ATOM 402 N ALA A 26 15.093 1.811 0.812 1.00 0.00 N ATOM 403 CA ALA A 26 16.305 1.058 0.977 1.00 0.00 C ATOM 404 C ALA A 26 17.323 1.436 -0.092 1.00 0.00 C ATOM 405 O ALA A 26 18.474 1.011 -0.053 1.00 0.00 O ATOM 406 CB ALA A 26 15.953 -0.400 0.933 1.00 0.00 C ATOM 0 H ALA A 26 14.300 1.264 0.478 1.00 0.00 H new ATOM 0 HA ALA A 26 16.770 1.284 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.857 -0.996 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.254 -0.630 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.492 -0.634 -0.026 1.00 0.00 H new ATOM 412 N ALA A 27 16.874 2.247 -1.042 1.00 0.00 N ATOM 413 CA ALA A 27 17.738 2.792 -2.077 1.00 0.00 C ATOM 414 C ALA A 27 17.915 4.295 -1.872 1.00 0.00 C ATOM 415 O ALA A 27 18.900 4.888 -2.314 1.00 0.00 O ATOM 416 CB ALA A 27 17.152 2.508 -3.455 1.00 0.00 C ATOM 0 H ALA A 27 15.901 2.544 -1.115 1.00 0.00 H new ATOM 0 HA ALA A 27 18.715 2.313 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.808 2.921 -4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.061 1.431 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.167 2.969 -3.534 1.00 0.00 H new ATOM 422 N PHE A 28 16.949 4.903 -1.191 1.00 0.00 N ATOM 423 CA PHE A 28 16.991 6.327 -0.894 1.00 0.00 C ATOM 424 C PHE A 28 17.832 6.581 0.343 1.00 0.00 C ATOM 425 O PHE A 28 18.650 7.497 0.382 1.00 0.00 O ATOM 426 CB PHE A 28 15.576 6.863 -0.690 1.00 0.00 C ATOM 427 CG PHE A 28 14.843 7.127 -1.959 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.011 6.163 -2.459 1.00 0.00 C ATOM 429 CD2 PHE A 28 14.978 8.321 -2.645 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.319 6.358 -3.617 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.283 8.533 -3.821 1.00 0.00 C ATOM 432 CZ PHE A 28 13.448 7.546 -4.309 1.00 0.00 C ATOM 0 H PHE A 28 16.122 4.425 -0.833 1.00 0.00 H new ATOM 0 HA PHE A 28 17.445 6.848 -1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.009 6.146 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.627 7.786 -0.112 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.900 5.230 -1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.630 9.091 -2.260 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.669 5.582 -3.994 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.392 9.465 -4.356 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.900 7.703 -5.226 1.00 0.00 H new ATOM 442 N ALA A 29 17.626 5.752 1.349 1.00 0.00 N ATOM 443 CA ALA A 29 18.368 5.842 2.588 1.00 0.00 C ATOM 444 C ALA A 29 19.741 5.209 2.418 1.00 0.00 C ATOM 445 O ALA A 29 20.761 5.818 2.740 1.00 0.00 O ATOM 446 CB ALA A 29 17.588 5.160 3.698 1.00 0.00 C ATOM 0 H ALA A 29 16.939 4.998 1.328 1.00 0.00 H new ATOM 0 HA ALA A 29 18.508 6.889 2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.148 5.228 4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.622 5.650 3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.434 4.111 3.443 1.00 0.00 H new