USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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= 0.0613 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.255 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0124) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.085 -0.940 -0.554 1.00 10.00 N ATOM 236 CA VAL A 15 -0.945 -0.034 -0.212 1.00 10.00 C ATOM 237 C VAL A 15 -0.324 -0.466 1.125 1.00 10.00 C ATOM 238 O VAL A 15 0.864 -0.327 1.337 1.00 10.00 O ATOM 239 CB VAL A 15 -1.556 1.370 -0.103 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.543 2.335 0.524 1.00 10.00 C ATOM 241 CG2 VAL A 15 -1.925 1.873 -1.502 1.00 10.00 C ATOM 0 HA VAL A 15 -0.152 -0.063 -0.959 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.447 1.323 0.524 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.985 3.329 0.598 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.273 1.983 1.520 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.350 2.380 -0.099 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.359 2.870 -1.427 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.030 1.913 -2.122 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.649 1.195 -1.953 1.00 10.00 H new ATOM 251 N LEU A 16 -1.121 -1.002 2.023 1.00 10.00 N ATOM 252 CA LEU A 16 -0.579 -1.455 3.342 1.00 10.00 C ATOM 253 C LEU A 16 0.455 -2.569 3.127 1.00 10.00 C ATOM 254 O LEU A 16 1.515 -2.565 3.726 1.00 10.00 O ATOM 255 CB LEU A 16 -1.793 -1.981 4.113 1.00 10.00 C ATOM 256 CG LEU A 16 -1.459 -2.065 5.604 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.679 -0.698 6.256 1.00 10.00 C ATOM 258 CD2 LEU A 16 -2.368 -3.099 6.272 1.00 10.00 C ATOM 0 H LEU A 16 -2.123 -1.144 1.897 1.00 10.00 H new ATOM 0 HA LEU A 16 -0.076 -0.654 3.884 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.648 -1.322 3.958 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -2.076 -2.964 3.738 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.417 -2.362 5.726 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.441 -0.759 7.318 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.033 0.040 5.781 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.720 -0.400 6.134 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -2.131 -3.160 7.334 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -3.409 -2.801 6.149 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.212 -4.073 5.809 1.00 10.00 H new ATOM 270 N SER A 17 0.160 -3.514 2.265 1.00 10.00 N ATOM 271 CA SER A 17 1.133 -4.617 1.996 1.00 10.00 C ATOM 272 C SER A 17 2.240 -4.113 1.064 1.00 10.00 C ATOM 273 O SER A 17 3.401 -4.428 1.243 1.00 10.00 O ATOM 274 CB SER A 17 0.321 -5.730 1.326 1.00 10.00 C ATOM 275 OG SER A 17 -0.476 -5.180 0.284 1.00 10.00 O ATOM 0 H SER A 17 -0.712 -3.568 1.738 1.00 10.00 H new ATOM 0 HA SER A 17 1.615 -4.975 2.906 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.991 -6.490 0.923 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.314 -6.223 2.062 1.00 10.00 H new ATOM 0 HG SER A 17 -0.993 -5.894 -0.144 1.00 10.00 H new ATOM 281 N ASP A 18 1.888 -3.320 0.079 1.00 10.00 N ATOM 282 CA ASP A 18 2.919 -2.779 -0.860 1.00 10.00 C ATOM 283 C ASP A 18 3.860 -1.818 -0.123 1.00 10.00 C ATOM 284 O ASP A 18 4.992 -1.642 -0.517 1.00 10.00 O ATOM 285 CB ASP A 18 2.134 -2.035 -1.944 1.00 10.00 C ATOM 286 CG ASP A 18 2.976 -1.956 -3.220 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.090 -2.967 -3.896 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.491 -0.886 -3.500 1.00 10.00 O ATOM 0 H ASP A 18 0.931 -3.025 -0.114 1.00 10.00 H new ATOM 0 HA ASP A 18 3.539 -3.570 -1.282 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.195 -2.550 -2.146 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.880 -1.032 -1.601 1.00 10.00 H new ATOM 293 N PHE A 19 3.406 -1.206 0.947 1.00 10.00 N ATOM 294 CA PHE A 19 4.289 -0.268 1.712 1.00 10.00 C ATOM 295 C PHE A 19 5.595 -0.972 2.100 1.00 10.00 C ATOM 296 O PHE A 19 6.652 -0.375 2.107 1.00 10.00 O ATOM 297 CB PHE A 19 3.494 0.100 2.970 1.00 10.00 C ATOM 298 CG PHE A 19 3.467 1.603 3.130 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.527 2.366 2.427 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.383 2.232 3.982 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.504 3.757 2.575 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.360 3.624 4.130 1.00 10.00 C ATOM 303 CZ PHE A 19 3.420 4.386 3.426 1.00 10.00 C ATOM 0 H PHE A 19 2.464 -1.316 1.322 1.00 10.00 H new ATOM 0 HA PHE A 19 4.556 0.612 1.126 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.477 -0.286 2.896 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.948 -0.361 3.847 1.00 10.00 H new ATOM 0 HD1 PHE A 19 1.820 1.881 1.771 1.00 10.00 H new ATOM 0 HD2 PHE A 19 5.107 1.643 4.525 1.00 10.00 H new ATOM 0 HE1 PHE A 19 1.779 4.346 2.032 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.067 4.109 4.787 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.402 5.460 3.540 1.00 10.00 H new ATOM 313 N LYS A 20 5.524 -2.242 2.417 1.00 10.00 N ATOM 314 CA LYS A 20 6.762 -2.992 2.797 1.00 10.00 C ATOM 315 C LYS A 20 7.699 -3.124 1.588 1.00 10.00 C ATOM 316 O LYS A 20 8.908 -3.071 1.726 1.00 10.00 O ATOM 317 CB LYS A 20 6.274 -4.371 3.257 1.00 10.00 C ATOM 318 CG LYS A 20 7.463 -5.201 3.758 1.00 10.00 C ATOM 319 CD LYS A 20 7.882 -4.715 5.150 1.00 10.00 C ATOM 320 CE LYS A 20 9.335 -5.123 5.418 1.00 10.00 C ATOM 321 NZ LYS A 20 9.690 -4.486 6.719 1.00 10.00 N ATOM 0 H LYS A 20 4.664 -2.791 2.429 1.00 10.00 H new ATOM 0 HA LYS A 20 7.326 -2.482 3.578 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.536 -4.260 4.051 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.780 -4.886 2.433 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.192 -6.256 3.797 1.00 10.00 H new ATOM 0 HG3 LYS A 20 8.299 -5.112 3.064 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.779 -3.632 5.215 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.227 -5.143 5.909 1.00 10.00 H new ATOM 0 HE2 LYS A 20 9.436 -6.207 5.471 1.00 10.00 H new ATOM 0 HE3 LYS A 20 9.993 -4.780 4.620 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 10.672 -4.723 6.965 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 9.593 -3.454 6.638 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 9.053 -4.836 7.462 1.00 10.00 H new ATOM 335 N THR A 21 7.156 -3.294 0.407 1.00 10.00 N ATOM 336 CA THR A 21 8.020 -3.428 -0.808 1.00 10.00 C ATOM 337 C THR A 21 8.305 -2.053 -1.418 1.00 10.00 C ATOM 338 O THR A 21 9.416 -1.772 -1.820 1.00 10.00 O ATOM 339 CB THR A 21 7.223 -4.301 -1.789 1.00 10.00 C ATOM 340 OG1 THR A 21 5.848 -3.935 -1.756 1.00 10.00 O ATOM 341 CG2 THR A 21 7.368 -5.773 -1.400 1.00 10.00 C ATOM 0 H THR A 21 6.153 -3.346 0.232 1.00 10.00 H new ATOM 0 HA THR A 21 8.986 -3.873 -0.569 1.00 10.00 H new ATOM 0 HB THR A 21 7.611 -4.150 -2.797 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.346 -4.494 -2.385 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.802 -6.391 -2.097 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.420 -6.057 -1.435 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.986 -5.922 -0.390 1.00 10.00 H new ATOM 349 N TRP A 22 7.315 -1.196 -1.486 1.00 10.00 N ATOM 350 CA TRP A 22 7.528 0.167 -2.067 1.00 10.00 C ATOM 351 C TRP A 22 8.630 0.900 -1.298 1.00 10.00 C ATOM 352 O TRP A 22 9.535 1.463 -1.883 1.00 10.00 O ATOM 353 CB TRP A 22 6.192 0.893 -1.895 1.00 10.00 C ATOM 354 CG TRP A 22 6.063 1.958 -2.939 1.00 10.00 C ATOM 355 CD1 TRP A 22 5.400 1.823 -4.111 1.00 10.00 C ATOM 356 CD2 TRP A 22 6.598 3.314 -2.925 1.00 10.00 C ATOM 357 NE1 TRP A 22 5.495 3.009 -4.816 1.00 10.00 N ATOM 358 CE2 TRP A 22 6.223 3.958 -4.127 1.00 10.00 C ATOM 359 CE3 TRP A 22 7.365 4.039 -1.996 1.00 10.00 C ATOM 360 CZ2 TRP A 22 6.595 5.275 -4.397 1.00 10.00 C ATOM 361 CZ3 TRP A 22 7.741 5.365 -2.264 1.00 10.00 C ATOM 362 CH2 TRP A 22 7.357 5.981 -3.462 1.00 10.00 C ATOM 0 H TRP A 22 6.366 -1.382 -1.163 1.00 10.00 H new ATOM 0 HA TRP A 22 7.836 0.122 -3.112 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.368 0.185 -1.979 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.132 1.335 -0.900 1.00 10.00 H new ATOM 0 HD1 TRP A 22 4.882 0.935 -4.441 1.00 10.00 H new ATOM 0 HE1 TRP A 22 5.078 3.164 -5.734 1.00 10.00 H new ATOM 0 HE3 TRP A 22 7.667 3.573 -1.070 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 6.296 5.746 -5.322 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.329 5.913 -1.543 1.00 10.00 H new ATOM 0 HH2 TRP A 22 7.650 7.001 -3.663 1.00 10.00 H new ATOM 373 N LEU A 23 8.556 0.892 0.010 1.00 10.00 N ATOM 374 CA LEU A 23 9.599 1.587 0.830 1.00 10.00 C ATOM 375 C LEU A 23 10.981 0.969 0.573 1.00 10.00 C ATOM 376 O LEU A 23 11.963 1.674 0.442 1.00 10.00 O ATOM 377 CB LEU A 23 9.181 1.380 2.292 1.00 10.00 C ATOM 378 CG LEU A 23 8.381 2.591 2.794 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.276 3.833 2.805 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.176 2.842 1.879 1.00 10.00 C ATOM 0 H LEU A 23 7.819 0.435 0.546 1.00 10.00 H new ATOM 0 HA LEU A 23 9.672 2.645 0.579 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.579 0.476 2.381 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.065 1.237 2.913 1.00 10.00 H new ATOM 0 HG LEU A 23 8.028 2.385 3.805 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.705 4.690 3.162 1.00 10.00 H new ATOM 0 HD12 LEU A 23 10.126 3.663 3.466 1.00 10.00 H new ATOM 0 HD13 LEU A 23 9.635 4.031 1.795 1.00 10.00 H new ATOM 0 HD21 LEU A 23 6.615 3.703 2.244 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.524 3.039 0.865 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.531 1.963 1.877 1.00 10.00 H new ATOM 392 N LYS A 24 11.065 -0.340 0.489 1.00 10.00 N ATOM 393 CA LYS A 24 12.389 -0.991 0.230 1.00 10.00 C ATOM 394 C LYS A 24 12.802 -0.782 -1.232 1.00 10.00 C ATOM 395 O LYS A 24 13.970 -0.636 -1.538 1.00 10.00 O ATOM 396 CB LYS A 24 12.177 -2.479 0.523 1.00 10.00 C ATOM 397 CG LYS A 24 13.531 -3.145 0.777 1.00 10.00 C ATOM 398 CD LYS A 24 13.314 -4.581 1.259 1.00 10.00 C ATOM 399 CE LYS A 24 14.625 -5.133 1.832 1.00 10.00 C ATOM 400 NZ LYS A 24 14.304 -6.522 2.272 1.00 10.00 N ATOM 0 H LYS A 24 10.278 -0.981 0.588 1.00 10.00 H new ATOM 0 HA LYS A 24 13.181 -0.570 0.849 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.530 -2.601 1.392 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.675 -2.959 -0.318 1.00 10.00 H new ATOM 0 HG2 LYS A 24 14.126 -3.143 -0.137 1.00 10.00 H new ATOM 0 HG3 LYS A 24 14.091 -2.581 1.523 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.533 -4.606 2.019 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.975 -5.206 0.433 1.00 10.00 H new ATOM 0 HE2 LYS A 24 15.415 -5.130 1.081 1.00 10.00 H new ATOM 0 HE3 LYS A 24 14.976 -4.527 2.667 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 15.155 -6.964 2.676 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.554 -6.494 2.992 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.979 -7.078 1.456 1.00 10.00 H new ATOM 414 N ALA A 25 11.847 -0.761 -2.134 1.00 10.00 N ATOM 415 CA ALA A 25 12.169 -0.554 -3.582 1.00 10.00 C ATOM 416 C ALA A 25 12.868 0.797 -3.796 1.00 10.00 C ATOM 417 O ALA A 25 13.599 0.975 -4.751 1.00 10.00 O ATOM 418 CB ALA A 25 10.815 -0.576 -4.300 1.00 10.00 C ATOM 0 H ALA A 25 10.855 -0.879 -1.927 1.00 10.00 H new ATOM 0 HA ALA A 25 12.847 -1.320 -3.960 1.00 10.00 H new ATOM 0 HB1 ALA A 25 10.968 -0.430 -5.369 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.329 -1.537 -4.131 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.184 0.223 -3.911 1.00 10.00 H new ATOM 424 N LYS A 26 12.652 1.747 -2.916 1.00 10.00 N ATOM 425 CA LYS A 26 13.307 3.082 -3.068 1.00 10.00 C ATOM 426 C LYS A 26 14.499 3.215 -2.104 1.00 10.00 C ATOM 427 O LYS A 26 15.437 3.940 -2.374 1.00 10.00 O ATOM 428 CB LYS A 26 12.220 4.107 -2.724 1.00 10.00 C ATOM 429 CG LYS A 26 12.135 5.158 -3.836 1.00 10.00 C ATOM 430 CD LYS A 26 12.889 6.425 -3.411 1.00 10.00 C ATOM 431 CE LYS A 26 13.780 6.912 -4.562 1.00 10.00 C ATOM 432 NZ LYS A 26 12.853 7.564 -5.533 1.00 10.00 N ATOM 0 H LYS A 26 12.049 1.653 -2.099 1.00 10.00 H new ATOM 0 HA LYS A 26 13.700 3.228 -4.074 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.258 3.607 -2.608 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.447 4.587 -1.772 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.562 4.761 -4.757 1.00 10.00 H new ATOM 0 HG3 LYS A 26 11.092 5.397 -4.045 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.180 7.205 -3.133 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.497 6.219 -2.530 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.533 7.615 -4.205 1.00 10.00 H new ATOM 0 HE3 LYS A 26 14.313 6.081 -5.025 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 13.042 7.202 -6.490 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 11.869 7.351 -5.270 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.001 8.593 -5.517 1.00 10.00 H new