USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00208 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -1.971 -0.092 -1.069 1.00 10.00 N ATOM 236 CA VAL A 15 -0.874 0.847 -0.670 1.00 10.00 C ATOM 237 C VAL A 15 -0.193 0.333 0.605 1.00 10.00 C ATOM 238 O VAL A 15 1.008 0.441 0.758 1.00 10.00 O ATOM 239 CB VAL A 15 -1.558 2.196 -0.417 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.522 3.218 0.061 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.200 2.698 -1.716 1.00 10.00 C ATOM 0 HA VAL A 15 -0.103 0.933 -1.436 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.326 2.071 0.347 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.011 4.176 0.240 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.064 2.866 0.985 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.247 3.340 -0.702 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.686 3.657 -1.535 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.431 2.819 -2.479 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.940 1.975 -2.059 1.00 10.00 H new ATOM 251 N LEU A 16 -0.952 -0.238 1.512 1.00 10.00 N ATOM 252 CA LEU A 16 -0.349 -0.779 2.770 1.00 10.00 C ATOM 253 C LEU A 16 0.668 -1.872 2.419 1.00 10.00 C ATOM 254 O LEU A 16 1.777 -1.886 2.921 1.00 10.00 O ATOM 255 CB LEU A 16 -1.524 -1.362 3.562 1.00 10.00 C ATOM 256 CG LEU A 16 -1.085 -1.655 4.999 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.082 -0.357 5.809 1.00 10.00 C ATOM 258 CD2 LEU A 16 -2.058 -2.650 5.634 1.00 10.00 C ATOM 0 H LEU A 16 -1.963 -0.352 1.434 1.00 10.00 H new ATOM 0 HA LEU A 16 0.178 -0.018 3.345 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.358 -0.660 3.563 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.877 -2.277 3.086 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.081 -2.079 4.993 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.769 -0.567 6.832 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.390 0.353 5.356 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.085 0.069 5.817 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.747 -2.860 6.657 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -3.062 -2.224 5.640 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.060 -3.575 5.058 1.00 10.00 H new ATOM 270 N SER A 17 0.301 -2.772 1.537 1.00 10.00 N ATOM 271 CA SER A 17 1.247 -3.852 1.121 1.00 10.00 C ATOM 272 C SER A 17 2.401 -3.231 0.328 1.00 10.00 C ATOM 273 O SER A 17 3.545 -3.625 0.461 1.00 10.00 O ATOM 274 CB SER A 17 0.425 -4.791 0.233 1.00 10.00 C ATOM 275 OG SER A 17 1.199 -5.943 -0.079 1.00 10.00 O ATOM 0 H SER A 17 -0.614 -2.804 1.088 1.00 10.00 H new ATOM 0 HA SER A 17 1.678 -4.385 1.969 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.492 -5.083 0.744 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.130 -4.278 -0.683 1.00 10.00 H new ATOM 0 HG SER A 17 0.674 -6.546 -0.646 1.00 10.00 H new ATOM 281 N ASP A 18 2.102 -2.246 -0.488 1.00 10.00 N ATOM 282 CA ASP A 18 3.169 -1.573 -1.284 1.00 10.00 C ATOM 283 C ASP A 18 4.121 -0.830 -0.347 1.00 10.00 C ATOM 284 O ASP A 18 5.315 -0.874 -0.525 1.00 10.00 O ATOM 285 CB ASP A 18 2.435 -0.587 -2.195 1.00 10.00 C ATOM 286 CG ASP A 18 3.444 0.132 -3.094 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.016 1.114 -2.648 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.627 -0.315 -4.214 1.00 10.00 O ATOM 0 H ASP A 18 1.161 -1.881 -0.634 1.00 10.00 H new ATOM 0 HA ASP A 18 3.766 -2.281 -1.859 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.702 -1.116 -2.804 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.886 0.139 -1.595 1.00 10.00 H new ATOM 293 N PHE A 19 3.594 -0.154 0.650 1.00 10.00 N ATOM 294 CA PHE A 19 4.468 0.593 1.612 1.00 10.00 C ATOM 295 C PHE A 19 5.627 -0.297 2.072 1.00 10.00 C ATOM 296 O PHE A 19 6.774 0.110 2.067 1.00 10.00 O ATOM 297 CB PHE A 19 3.558 0.935 2.796 1.00 10.00 C ATOM 298 CG PHE A 19 3.804 2.361 3.230 1.00 10.00 C ATOM 299 CD1 PHE A 19 5.001 2.701 3.872 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.835 3.343 2.989 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.230 4.022 4.273 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.064 4.664 3.390 1.00 10.00 C ATOM 303 CZ PHE A 19 4.261 5.004 4.032 1.00 10.00 C ATOM 0 H PHE A 19 2.594 -0.088 0.838 1.00 10.00 H new ATOM 0 HA PHE A 19 4.906 1.484 1.163 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.513 0.805 2.514 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.751 0.254 3.625 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.748 1.943 4.058 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.912 3.081 2.494 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.153 4.284 4.768 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.317 5.422 3.204 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.437 6.024 4.341 1.00 10.00 H new ATOM 313 N LYS A 20 5.332 -1.515 2.459 1.00 10.00 N ATOM 314 CA LYS A 20 6.409 -2.448 2.908 1.00 10.00 C ATOM 315 C LYS A 20 7.374 -2.734 1.747 1.00 10.00 C ATOM 316 O LYS A 20 8.579 -2.681 1.906 1.00 10.00 O ATOM 317 CB LYS A 20 5.679 -3.728 3.333 1.00 10.00 C ATOM 318 CG LYS A 20 6.658 -4.678 4.027 1.00 10.00 C ATOM 319 CD LYS A 20 6.702 -6.013 3.277 1.00 10.00 C ATOM 320 CE LYS A 20 6.884 -7.160 4.278 1.00 10.00 C ATOM 321 NZ LYS A 20 5.501 -7.595 4.637 1.00 10.00 N ATOM 0 H LYS A 20 4.389 -1.902 2.483 1.00 10.00 H new ATOM 0 HA LYS A 20 7.004 -2.034 3.722 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.858 -3.482 4.006 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.242 -4.215 2.461 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.653 -4.233 4.056 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.351 -4.840 5.060 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.781 -6.154 2.711 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.521 -6.011 2.558 1.00 10.00 H new ATOM 0 HE2 LYS A 20 7.452 -7.980 3.838 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.433 -6.829 5.159 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.550 -8.378 5.319 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.985 -6.798 5.061 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.004 -7.912 3.781 1.00 10.00 H new ATOM 335 N THR A 21 6.848 -3.029 0.582 1.00 10.00 N ATOM 336 CA THR A 21 7.727 -3.313 -0.596 1.00 10.00 C ATOM 337 C THR A 21 8.446 -2.032 -1.040 1.00 10.00 C ATOM 338 O THR A 21 9.586 -2.072 -1.456 1.00 10.00 O ATOM 339 CB THR A 21 6.779 -3.817 -1.694 1.00 10.00 C ATOM 340 OG1 THR A 21 5.907 -4.801 -1.151 1.00 10.00 O ATOM 341 CG2 THR A 21 7.590 -4.431 -2.837 1.00 10.00 C ATOM 0 H THR A 21 5.847 -3.085 0.396 1.00 10.00 H new ATOM 0 HA THR A 21 8.501 -4.045 -0.367 1.00 10.00 H new ATOM 0 HB THR A 21 6.194 -2.980 -2.077 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.300 -5.122 -1.850 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.913 -4.787 -3.613 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.257 -3.678 -3.255 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.178 -5.266 -2.458 1.00 10.00 H new ATOM 349 N TRP A 22 7.789 -0.900 -0.939 1.00 10.00 N ATOM 350 CA TRP A 22 8.431 0.394 -1.334 1.00 10.00 C ATOM 351 C TRP A 22 9.722 0.585 -0.540 1.00 10.00 C ATOM 352 O TRP A 22 10.759 0.905 -1.088 1.00 10.00 O ATOM 353 CB TRP A 22 7.413 1.472 -0.954 1.00 10.00 C ATOM 354 CG TRP A 22 7.758 2.757 -1.637 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.357 3.111 -2.879 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.566 3.861 -1.136 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.868 4.363 -3.173 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.619 4.867 -2.130 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.251 4.087 0.072 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.326 6.053 -1.934 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.963 5.280 0.274 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.001 6.261 -0.728 1.00 10.00 C ATOM 0 H TRP A 22 6.831 -0.817 -0.598 1.00 10.00 H new ATOM 0 HA TRP A 22 8.686 0.430 -2.393 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.410 1.155 -1.240 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.406 1.614 0.127 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.739 2.514 -3.534 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.709 4.854 -4.053 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.229 3.338 0.849 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.352 6.805 -2.708 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.484 5.443 1.206 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.551 7.176 -0.568 1.00 10.00 H new ATOM 373 N LEU A 23 9.657 0.377 0.751 1.00 10.00 N ATOM 374 CA LEU A 23 10.875 0.527 1.608 1.00 10.00 C ATOM 375 C LEU A 23 11.938 -0.499 1.194 1.00 10.00 C ATOM 376 O LEU A 23 13.103 -0.176 1.067 1.00 10.00 O ATOM 377 CB LEU A 23 10.396 0.258 3.041 1.00 10.00 C ATOM 378 CG LEU A 23 10.263 1.583 3.796 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.916 2.232 3.465 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.343 1.320 5.303 1.00 10.00 C ATOM 0 H LEU A 23 8.810 0.109 1.251 1.00 10.00 H new ATOM 0 HA LEU A 23 11.328 1.514 1.513 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.437 -0.260 3.023 1.00 10.00 H new ATOM 0 HB3 LEU A 23 11.102 -0.395 3.554 1.00 10.00 H new ATOM 0 HG LEU A 23 11.070 2.252 3.497 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.824 3.175 4.004 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.856 2.419 2.393 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.108 1.564 3.762 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.248 2.262 5.842 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.536 0.650 5.599 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.302 0.860 5.542 1.00 10.00 H new ATOM 392 N LYS A 24 11.540 -1.732 0.969 1.00 10.00 N ATOM 393 CA LYS A 24 12.525 -2.777 0.550 1.00 10.00 C ATOM 394 C LYS A 24 13.073 -2.452 -0.846 1.00 10.00 C ATOM 395 O LYS A 24 14.253 -2.588 -1.104 1.00 10.00 O ATOM 396 CB LYS A 24 11.737 -4.091 0.527 1.00 10.00 C ATOM 397 CG LYS A 24 12.700 -5.270 0.680 1.00 10.00 C ATOM 398 CD LYS A 24 12.012 -6.557 0.222 1.00 10.00 C ATOM 399 CE LYS A 24 13.070 -7.614 -0.117 1.00 10.00 C ATOM 400 NZ LYS A 24 13.093 -7.681 -1.609 1.00 10.00 N ATOM 0 H LYS A 24 10.577 -2.056 1.058 1.00 10.00 H new ATOM 0 HA LYS A 24 13.379 -2.832 1.225 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.003 -4.101 1.333 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.184 -4.179 -0.408 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.600 -5.097 0.090 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.014 -5.364 1.720 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.352 -6.927 1.006 1.00 10.00 H new ATOM 0 HD3 LYS A 24 11.390 -6.358 -0.651 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.046 -7.335 0.280 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.814 -8.581 0.317 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 13.795 -8.385 -1.914 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.153 -7.956 -1.959 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.347 -6.749 -1.994 1.00 10.00 H new ATOM 414 N ALA A 25 12.222 -2.015 -1.741 1.00 10.00 N ATOM 415 CA ALA A 25 12.684 -1.666 -3.119 1.00 10.00 C ATOM 416 C ALA A 25 13.576 -0.416 -3.083 1.00 10.00 C ATOM 417 O ALA A 25 14.458 -0.251 -3.903 1.00 10.00 O ATOM 418 CB ALA A 25 11.403 -1.388 -3.910 1.00 10.00 C ATOM 0 H ALA A 25 11.224 -1.885 -1.575 1.00 10.00 H new ATOM 0 HA ALA A 25 13.276 -2.464 -3.568 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.659 -1.124 -4.936 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.775 -2.279 -3.911 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.861 -0.563 -3.447 1.00 10.00 H new ATOM 424 N LYS A 26 13.352 0.464 -2.134 1.00 10.00 N ATOM 425 CA LYS A 26 14.186 1.703 -2.038 1.00 10.00 C ATOM 426 C LYS A 26 15.580 1.377 -1.481 1.00 10.00 C ATOM 427 O LYS A 26 16.569 1.929 -1.923 1.00 10.00 O ATOM 428 CB LYS A 26 13.429 2.628 -1.079 1.00 10.00 C ATOM 429 CG LYS A 26 12.446 3.498 -1.868 1.00 10.00 C ATOM 430 CD LYS A 26 12.977 4.933 -1.951 1.00 10.00 C ATOM 431 CE LYS A 26 13.934 5.063 -3.141 1.00 10.00 C ATOM 432 NZ LYS A 26 15.274 5.333 -2.540 1.00 10.00 N ATOM 0 H LYS A 26 12.627 0.376 -1.422 1.00 10.00 H new ATOM 0 HA LYS A 26 14.338 2.164 -3.014 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.892 2.037 -0.337 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.133 3.259 -0.536 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.310 3.092 -2.870 1.00 10.00 H new ATOM 0 HG3 LYS A 26 11.469 3.489 -1.385 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.148 5.632 -2.061 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.493 5.194 -1.027 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.947 4.151 -3.737 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.630 5.873 -3.804 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.980 5.434 -3.297 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.235 6.211 -1.984 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 15.542 4.542 -1.920 1.00 10.00 H new