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+ -166:sc= -0.0115 (180deg=-0.148) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.655 -1.470 -1.186 1.00 0.00 N ATOM 272 CA VAL A 17 2.375 -0.218 -1.346 1.00 0.00 C ATOM 273 C VAL A 17 3.494 -0.123 -0.333 1.00 0.00 C ATOM 274 O VAL A 17 4.474 0.575 -0.539 1.00 0.00 O ATOM 275 CB VAL A 17 1.430 0.994 -1.208 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.235 1.417 0.243 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.902 2.158 -2.066 1.00 0.00 C ATOM 0 HA VAL A 17 2.800 -0.203 -2.350 1.00 0.00 H new ATOM 0 HB VAL A 17 0.454 0.678 -1.575 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.562 2.273 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.806 0.590 0.809 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.198 1.691 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.217 2.998 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.902 2.459 -1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.926 1.853 -3.112 1.00 0.00 H new ATOM 287 N ALA A 18 3.337 -0.844 0.758 1.00 0.00 N ATOM 288 CA ALA A 18 4.394 -0.956 1.756 1.00 0.00 C ATOM 289 C ALA A 18 5.663 -1.519 1.125 1.00 0.00 C ATOM 290 O ALA A 18 6.777 -1.209 1.543 1.00 0.00 O ATOM 291 CB ALA A 18 3.950 -1.832 2.913 1.00 0.00 C ATOM 0 H ALA A 18 2.488 -1.364 0.981 1.00 0.00 H new ATOM 0 HA ALA A 18 4.607 0.041 2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.754 -1.902 3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.068 -1.396 3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.709 -2.829 2.543 1.00 0.00 H new ATOM 297 N SER A 19 5.482 -2.308 0.080 1.00 0.00 N ATOM 298 CA SER A 19 6.589 -2.912 -0.627 1.00 0.00 C ATOM 299 C SER A 19 6.974 -2.016 -1.790 1.00 0.00 C ATOM 300 O SER A 19 7.818 -2.356 -2.618 1.00 0.00 O ATOM 301 CB SER A 19 6.183 -4.287 -1.131 1.00 0.00 C ATOM 302 OG SER A 19 5.618 -5.065 -0.085 1.00 0.00 O ATOM 0 H SER A 19 4.565 -2.545 -0.298 1.00 0.00 H new ATOM 0 HA SER A 19 7.443 -3.025 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.462 -4.183 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.053 -4.800 -1.541 1.00 0.00 H new ATOM 0 HG SER A 19 5.363 -5.945 -0.433 1.00 0.00 H new ATOM 308 N LYS A 20 6.332 -0.861 -1.839 1.00 0.00 N ATOM 309 CA LYS A 20 6.589 0.124 -2.857 1.00 0.00 C ATOM 310 C LYS A 20 7.185 1.360 -2.216 1.00 0.00 C ATOM 311 O LYS A 20 7.396 2.377 -2.873 1.00 0.00 O ATOM 312 CB LYS A 20 5.300 0.493 -3.603 1.00 0.00 C ATOM 313 CG LYS A 20 4.969 -0.402 -4.794 1.00 0.00 C ATOM 314 CD LYS A 20 4.930 -1.874 -4.417 1.00 0.00 C ATOM 315 CE LYS A 20 4.442 -2.736 -5.565 1.00 0.00 C ATOM 316 NZ LYS A 20 3.001 -2.514 -5.856 1.00 0.00 N ATOM 0 H LYS A 20 5.616 -0.586 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 20 7.290 -0.294 -3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.468 0.460 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.381 1.522 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.004 -0.110 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.711 -0.250 -5.577 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.926 -2.199 -4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.276 -2.012 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.030 -2.518 -6.457 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.605 -3.786 -5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.650 -3.275 -6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.463 -2.514 -4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.880 -1.598 -6.334 1.00 0.00 H new ATOM 330 N VAL A 21 7.447 1.266 -0.915 1.00 0.00 N ATOM 331 CA VAL A 21 7.914 2.411 -0.152 1.00 0.00 C ATOM 332 C VAL A 21 9.098 2.037 0.725 1.00 0.00 C ATOM 333 O VAL A 21 9.975 2.853 0.989 1.00 0.00 O ATOM 334 CB VAL A 21 6.796 2.999 0.740 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.549 3.288 -0.067 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.470 2.075 1.909 1.00 0.00 C ATOM 0 H VAL A 21 7.343 0.409 -0.372 1.00 0.00 H new ATOM 0 HA VAL A 21 8.220 3.165 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 21 7.168 3.939 1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.780 3.700 0.586 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.782 4.007 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.185 2.365 -0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.680 2.519 2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.135 1.110 1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.361 1.934 2.521 1.00 0.00 H new ATOM 346 N ALA A 22 9.110 0.803 1.182 1.00 0.00 N ATOM 347 CA ALA A 22 10.179 0.322 2.036 1.00 0.00 C ATOM 348 C ALA A 22 11.428 -0.038 1.233 1.00 0.00 C ATOM 349 O ALA A 22 12.531 0.360 1.610 1.00 0.00 O ATOM 350 CB ALA A 22 9.686 -0.863 2.841 1.00 0.00 C ATOM 0 H ALA A 22 8.389 0.111 0.976 1.00 0.00 H new ATOM 0 HA ALA A 22 10.465 1.123 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.488 -1.226 3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.839 -0.558 3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.375 -1.659 2.164 1.00 0.00 H new ATOM 356 N PRO A 23 11.301 -0.777 0.112 1.00 0.00 N ATOM 357 CA PRO A 23 12.453 -1.139 -0.697 1.00 0.00 C ATOM 358 C PRO A 23 12.992 0.063 -1.453 1.00 0.00 C ATOM 359 O PRO A 23 14.163 0.098 -1.825 1.00 0.00 O ATOM 360 CB PRO A 23 11.923 -2.198 -1.673 1.00 0.00 C ATOM 361 CG PRO A 23 10.555 -2.533 -1.190 1.00 0.00 C ATOM 362 CD PRO A 23 10.067 -1.320 -0.463 1.00 0.00 C ATOM 0 HA PRO A 23 13.279 -1.508 -0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.896 -1.814 -2.693 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.563 -3.080 -1.681 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.897 -2.780 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.575 -3.401 -0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.586 -0.610 -1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.338 -1.574 0.307 1.00 0.00 H new ATOM 370 N VAL A 24 12.137 1.058 -1.665 1.00 0.00 N ATOM 371 CA VAL A 24 12.568 2.261 -2.364 1.00 0.00 C ATOM 372 C VAL A 24 13.497 3.077 -1.470 1.00 0.00 C ATOM 373 O VAL A 24 14.560 3.503 -1.899 1.00 0.00 O ATOM 374 CB VAL A 24 11.390 3.127 -2.880 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.407 2.261 -3.631 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.688 3.890 -1.770 1.00 0.00 C ATOM 0 H VAL A 24 11.161 1.057 -1.369 1.00 0.00 H new ATOM 0 HA VAL A 24 13.110 1.937 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 24 11.810 3.875 -3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.582 2.875 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.908 1.793 -4.479 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.021 1.488 -2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.873 4.478 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.288 3.185 -1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.399 4.555 -1.280 1.00 0.00 H new ATOM 386 N VAL A 25 13.121 3.239 -0.206 1.00 0.00 N ATOM 387 CA VAL A 25 13.956 3.936 0.768 1.00 0.00 C ATOM 388 C VAL A 25 15.190 3.126 1.059 1.00 0.00 C ATOM 389 O VAL A 25 16.233 3.651 1.410 1.00 0.00 O ATOM 390 CB VAL A 25 13.173 4.203 2.062 1.00 0.00 C ATOM 391 CG1 VAL A 25 14.052 4.859 3.114 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.985 5.082 1.745 1.00 0.00 C ATOM 0 H VAL A 25 12.238 2.895 0.171 1.00 0.00 H new ATOM 0 HA VAL A 25 14.254 4.896 0.347 1.00 0.00 H new ATOM 0 HB VAL A 25 12.831 3.252 2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.468 5.035 4.018 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.892 4.204 3.346 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.427 5.809 2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.423 5.277 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.333 6.026 1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.342 4.578 1.024 1.00 0.00 H new ATOM 402 N ALA A 26 15.074 1.847 0.854 1.00 0.00 N ATOM 403 CA ALA A 26 16.198 0.958 0.975 1.00 0.00 C ATOM 404 C ALA A 26 17.156 1.143 -0.199 1.00 0.00 C ATOM 405 O ALA A 26 18.236 0.559 -0.239 1.00 0.00 O ATOM 406 CB ALA A 26 15.671 -0.442 1.065 1.00 0.00 C ATOM 0 H ALA A 26 14.200 1.388 0.598 1.00 0.00 H new ATOM 0 HA ALA A 26 16.772 1.179 1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.504 -1.139 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.024 -0.532 1.937 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.101 -0.675 0.165 1.00 0.00 H new ATOM 412 N ALA A 27 16.734 1.972 -1.148 1.00 0.00 N ATOM 413 CA ALA A 27 17.568 2.366 -2.271 1.00 0.00 C ATOM 414 C ALA A 27 17.970 3.835 -2.132 1.00 0.00 C ATOM 415 O ALA A 27 19.013 4.261 -2.623 1.00 0.00 O ATOM 416 CB ALA A 27 16.823 2.141 -3.580 1.00 0.00 C ATOM 0 H ALA A 27 15.803 2.388 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 27 18.471 1.755 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.457 2.439 -4.415 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.568 1.086 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.910 2.737 -3.586 1.00 0.00 H new ATOM 422 N PHE A 28 17.125 4.601 -1.449 1.00 0.00 N ATOM 423 CA PHE A 28 17.375 6.017 -1.215 1.00 0.00 C ATOM 424 C PHE A 28 18.318 6.202 -0.039 1.00 0.00 C ATOM 425 O PHE A 28 19.168 7.093 -0.035 1.00 0.00 O ATOM 426 CB PHE A 28 16.054 6.745 -0.963 1.00 0.00 C ATOM 427 CG PHE A 28 15.282 7.017 -2.205 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.228 6.207 -2.527 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.612 8.061 -3.054 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.502 6.409 -3.662 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.883 8.280 -4.206 1.00 0.00 C ATOM 432 CZ PHE A 28 13.821 7.448 -4.513 1.00 0.00 C ATOM 0 H PHE A 28 16.253 4.259 -1.045 1.00 0.00 H new ATOM 0 HA PHE A 28 17.847 6.443 -2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.442 6.148 -0.287 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.259 7.689 -0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.966 5.392 -1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.444 8.707 -2.814 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.675 5.755 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.140 9.097 -4.864 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.246 7.610 -5.412 1.00 0.00 H new ATOM 442 N ALA A 29 18.153 5.351 0.954 1.00 0.00 N ATOM 443 CA ALA A 29 19.008 5.349 2.120 1.00 0.00 C ATOM 444 C ALA A 29 20.286 4.575 1.830 1.00 0.00 C ATOM 445 O ALA A 29 21.388 5.060 2.090 1.00 0.00 O ATOM 446 CB ALA A 29 18.268 4.741 3.296 1.00 0.00 C ATOM 0 H ALA A 29 17.421 4.641 0.973 1.00 0.00 H new ATOM 0 HA ALA A 29 19.279 6.375 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.916 4.741 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.373 5.327 3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.983 3.717 3.056 1.00 0.00 H new