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= -0.0135 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0124 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 0.00509 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.233 -0.257 -2.564 1.00 10.00 N ATOM 236 CA VAL A 15 -1.056 0.655 -2.412 1.00 10.00 C ATOM 237 C VAL A 15 -0.249 0.257 -1.168 1.00 10.00 C ATOM 238 O VAL A 15 0.963 0.364 -1.146 1.00 10.00 O ATOM 239 CB VAL A 15 -1.647 2.063 -2.243 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.514 3.091 -2.170 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.554 2.394 -3.434 1.00 10.00 C ATOM 0 HA VAL A 15 -0.382 0.605 -3.267 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.231 2.095 -1.323 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.935 4.089 -2.050 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.129 2.864 -1.320 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.072 3.052 -3.088 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.970 3.394 -3.308 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.973 2.356 -4.355 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.365 1.668 -3.487 1.00 10.00 H new ATOM 251 N LEU A 16 -0.921 -0.199 -0.133 1.00 10.00 N ATOM 252 CA LEU A 16 -0.214 -0.609 1.124 1.00 10.00 C ATOM 253 C LEU A 16 0.813 -1.712 0.833 1.00 10.00 C ATOM 254 O LEU A 16 1.918 -1.680 1.340 1.00 10.00 O ATOM 255 CB LEU A 16 -1.319 -1.132 2.049 1.00 10.00 C ATOM 256 CG LEU A 16 -0.750 -1.376 3.452 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.513 -0.526 4.471 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.899 -2.856 3.812 1.00 10.00 C ATOM 0 H LEU A 16 -1.935 -0.305 -0.107 1.00 10.00 H new ATOM 0 HA LEU A 16 0.337 0.219 1.571 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.136 -0.412 2.098 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.733 -2.057 1.649 1.00 10.00 H new ATOM 0 HG LEU A 16 0.304 -1.100 3.467 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.107 -0.701 5.467 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.408 0.529 4.216 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.568 -0.800 4.456 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.495 -3.030 4.809 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.954 -3.130 3.795 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.355 -3.463 3.089 1.00 10.00 H new ATOM 270 N SER A 17 0.463 -2.682 0.020 1.00 10.00 N ATOM 271 CA SER A 17 1.431 -3.780 -0.300 1.00 10.00 C ATOM 272 C SER A 17 2.666 -3.201 -1.002 1.00 10.00 C ATOM 273 O SER A 17 3.789 -3.534 -0.669 1.00 10.00 O ATOM 274 CB SER A 17 0.677 -4.740 -1.227 1.00 10.00 C ATOM 275 OG SER A 17 0.119 -4.015 -2.317 1.00 10.00 O ATOM 0 H SER A 17 -0.447 -2.760 -0.434 1.00 10.00 H new ATOM 0 HA SER A 17 1.783 -4.291 0.596 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.354 -5.509 -1.598 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.112 -5.250 -0.674 1.00 10.00 H new ATOM 0 HG SER A 17 -0.361 -4.632 -2.909 1.00 10.00 H new ATOM 281 N ASP A 18 2.463 -2.326 -1.958 1.00 10.00 N ATOM 282 CA ASP A 18 3.622 -1.706 -2.671 1.00 10.00 C ATOM 283 C ASP A 18 4.413 -0.822 -1.699 1.00 10.00 C ATOM 284 O ASP A 18 5.629 -0.823 -1.700 1.00 10.00 O ATOM 285 CB ASP A 18 3.001 -0.870 -3.798 1.00 10.00 C ATOM 286 CG ASP A 18 4.055 0.065 -4.400 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.062 -0.432 -4.880 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.833 1.265 -4.374 1.00 10.00 O ATOM 0 H ASP A 18 1.544 -2.015 -2.274 1.00 10.00 H new ATOM 0 HA ASP A 18 4.318 -2.447 -3.065 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.602 -1.527 -4.571 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.165 -0.287 -3.411 1.00 10.00 H new ATOM 293 N PHE A 19 3.727 -0.085 -0.856 1.00 10.00 N ATOM 294 CA PHE A 19 4.435 0.783 0.137 1.00 10.00 C ATOM 295 C PHE A 19 5.339 -0.083 1.023 1.00 10.00 C ATOM 296 O PHE A 19 6.430 0.315 1.386 1.00 10.00 O ATOM 297 CB PHE A 19 3.326 1.428 0.973 1.00 10.00 C ATOM 298 CG PHE A 19 3.497 2.929 0.969 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.930 3.696 -0.055 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.226 3.552 1.989 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.091 5.087 -0.059 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.386 4.943 1.986 1.00 10.00 C ATOM 303 CZ PHE A 19 3.819 5.710 0.962 1.00 10.00 C ATOM 0 H PHE A 19 2.709 -0.048 -0.814 1.00 10.00 H new ATOM 0 HA PHE A 19 5.065 1.533 -0.340 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.350 1.162 0.568 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.361 1.051 1.995 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.368 3.215 -0.842 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.665 2.960 2.778 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.654 5.679 -0.849 1.00 10.00 H new ATOM 0 HE2 PHE A 19 4.947 5.424 2.774 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.943 6.783 0.959 1.00 10.00 H new ATOM 313 N LYS A 20 4.891 -1.271 1.357 1.00 10.00 N ATOM 314 CA LYS A 20 5.719 -2.184 2.203 1.00 10.00 C ATOM 315 C LYS A 20 7.013 -2.551 1.463 1.00 10.00 C ATOM 316 O LYS A 20 8.074 -2.617 2.054 1.00 10.00 O ATOM 317 CB LYS A 20 4.852 -3.428 2.424 1.00 10.00 C ATOM 318 CG LYS A 20 5.361 -4.201 3.645 1.00 10.00 C ATOM 319 CD LYS A 20 6.126 -5.447 3.187 1.00 10.00 C ATOM 320 CE LYS A 20 5.155 -6.625 3.043 1.00 10.00 C ATOM 321 NZ LYS A 20 5.273 -7.392 4.317 1.00 10.00 N ATOM 0 H LYS A 20 3.985 -1.647 1.078 1.00 10.00 H new ATOM 0 HA LYS A 20 6.008 -1.724 3.148 1.00 10.00 H new ATOM 0 HB2 LYS A 20 3.812 -3.137 2.573 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.881 -4.065 1.540 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.011 -3.564 4.245 1.00 10.00 H new ATOM 0 HG3 LYS A 20 4.523 -4.490 4.279 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.621 -5.253 2.235 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.906 -5.692 3.908 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.134 -6.276 2.887 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.414 -7.245 2.185 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.635 -8.213 4.288 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 6.253 -7.719 4.436 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.013 -6.780 5.116 1.00 10.00 H new ATOM 335 N THR A 21 6.934 -2.782 0.171 1.00 10.00 N ATOM 336 CA THR A 21 8.166 -3.131 -0.603 1.00 10.00 C ATOM 337 C THR A 21 9.074 -1.903 -0.708 1.00 10.00 C ATOM 338 O THR A 21 10.284 -2.015 -0.654 1.00 10.00 O ATOM 339 CB THR A 21 7.682 -3.565 -1.994 1.00 10.00 C ATOM 340 OG1 THR A 21 6.531 -4.394 -1.871 1.00 10.00 O ATOM 341 CG2 THR A 21 8.794 -4.339 -2.705 1.00 10.00 C ATOM 0 H THR A 21 6.074 -2.744 -0.376 1.00 10.00 H new ATOM 0 HA THR A 21 8.740 -3.923 -0.122 1.00 10.00 H new ATOM 0 HB THR A 21 7.425 -2.679 -2.574 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.227 -4.666 -2.762 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.449 -4.647 -3.692 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.672 -3.701 -2.810 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.054 -5.221 -2.120 1.00 10.00 H new ATOM 349 N TRP A 22 8.497 -0.732 -0.843 1.00 10.00 N ATOM 350 CA TRP A 22 9.318 0.514 -0.934 1.00 10.00 C ATOM 351 C TRP A 22 10.184 0.648 0.322 1.00 10.00 C ATOM 352 O TRP A 22 11.375 0.880 0.246 1.00 10.00 O ATOM 353 CB TRP A 22 8.300 1.656 -1.004 1.00 10.00 C ATOM 354 CG TRP A 22 8.911 2.831 -1.699 1.00 10.00 C ATOM 355 CD1 TRP A 22 8.736 3.142 -3.003 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.789 3.853 -1.146 1.00 10.00 C ATOM 357 NE1 TRP A 22 9.454 4.290 -3.287 1.00 10.00 N ATOM 358 CE2 TRP A 22 10.119 4.766 -2.174 1.00 10.00 C ATOM 359 CE3 TRP A 22 10.325 4.071 0.135 1.00 10.00 C ATOM 360 CZ2 TRP A 22 10.953 5.860 -1.938 1.00 10.00 C ATOM 361 CZ3 TRP A 22 11.164 5.171 0.377 1.00 10.00 C ATOM 362 CH2 TRP A 22 11.478 6.064 -0.658 1.00 10.00 C ATOM 0 H TRP A 22 7.489 -0.587 -0.894 1.00 10.00 H new ATOM 0 HA TRP A 22 9.986 0.514 -1.795 1.00 10.00 H new ATOM 0 HB2 TRP A 22 7.408 1.329 -1.537 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.985 1.938 0.001 1.00 10.00 H new ATOM 0 HD1 TRP A 22 8.135 2.586 -3.707 1.00 10.00 H new ATOM 0 HE1 TRP A 22 9.488 4.731 -4.206 1.00 10.00 H new ATOM 0 HE3 TRP A 22 10.090 3.388 0.938 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 11.191 6.544 -2.739 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.570 5.330 1.365 1.00 10.00 H new ATOM 0 HH2 TRP A 22 12.124 6.908 -0.467 1.00 10.00 H new ATOM 373 N LEU A 23 9.582 0.488 1.473 1.00 10.00 N ATOM 374 CA LEU A 23 10.346 0.588 2.754 1.00 10.00 C ATOM 375 C LEU A 23 11.265 -0.632 2.918 1.00 10.00 C ATOM 376 O LEU A 23 12.376 -0.514 3.399 1.00 10.00 O ATOM 377 CB LEU A 23 9.284 0.618 3.859 1.00 10.00 C ATOM 378 CG LEU A 23 8.930 2.071 4.197 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.993 2.637 3.127 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.233 2.123 5.559 1.00 10.00 C ATOM 0 H LEU A 23 8.587 0.291 1.581 1.00 10.00 H new ATOM 0 HA LEU A 23 10.982 1.472 2.785 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.392 0.083 3.534 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.656 0.108 4.748 1.00 10.00 H new ATOM 0 HG LEU A 23 9.843 2.665 4.229 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.744 3.670 3.371 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.487 2.603 2.156 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.080 2.042 3.091 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.981 3.156 5.800 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.322 1.526 5.524 1.00 10.00 H new ATOM 0 HD23 LEU A 23 8.899 1.724 6.324 1.00 10.00 H new ATOM 392 N LYS A 24 10.813 -1.798 2.512 1.00 10.00 N ATOM 393 CA LYS A 24 11.668 -3.021 2.635 1.00 10.00 C ATOM 394 C LYS A 24 12.906 -2.884 1.739 1.00 10.00 C ATOM 395 O LYS A 24 14.002 -3.250 2.123 1.00 10.00 O ATOM 396 CB LYS A 24 10.784 -4.182 2.163 1.00 10.00 C ATOM 397 CG LYS A 24 11.545 -5.504 2.310 1.00 10.00 C ATOM 398 CD LYS A 24 12.033 -5.973 0.935 1.00 10.00 C ATOM 399 CE LYS A 24 11.487 -7.377 0.645 1.00 10.00 C ATOM 400 NZ LYS A 24 10.134 -7.159 0.052 1.00 10.00 N ATOM 0 H LYS A 24 9.892 -1.953 2.102 1.00 10.00 H new ATOM 0 HA LYS A 24 12.024 -3.177 3.653 1.00 10.00 H new ATOM 0 HB2 LYS A 24 9.865 -4.213 2.748 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.494 -4.032 1.123 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.393 -5.374 2.983 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.898 -6.260 2.755 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.702 -5.277 0.164 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.123 -5.983 0.909 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.136 -7.917 -0.044 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.426 -7.971 1.557 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 9.701 -8.078 -0.171 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 9.535 -6.650 0.733 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.223 -6.597 -0.819 1.00 10.00 H new ATOM 414 N ALA A 25 12.739 -2.348 0.555 1.00 10.00 N ATOM 415 CA ALA A 25 13.903 -2.171 -0.365 1.00 10.00 C ATOM 416 C ALA A 25 14.758 -0.981 0.091 1.00 10.00 C ATOM 417 O ALA A 25 15.966 -0.986 -0.055 1.00 10.00 O ATOM 418 CB ALA A 25 13.291 -1.896 -1.740 1.00 10.00 C ATOM 0 H ALA A 25 11.845 -2.025 0.186 1.00 10.00 H new ATOM 0 HA ALA A 25 14.553 -3.046 -0.380 1.00 10.00 H new ATOM 0 HB1 ALA A 25 14.087 -1.755 -2.471 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.671 -2.741 -2.038 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.679 -0.996 -1.692 1.00 10.00 H new ATOM 424 N LYS A 26 14.140 0.036 0.647 1.00 10.00 N ATOM 425 CA LYS A 26 14.912 1.227 1.117 1.00 10.00 C ATOM 426 C LYS A 26 15.691 0.890 2.397 1.00 10.00 C ATOM 427 O LYS A 26 16.853 1.226 2.528 1.00 10.00 O ATOM 428 CB LYS A 26 13.856 2.300 1.398 1.00 10.00 C ATOM 429 CG LYS A 26 14.544 3.630 1.717 1.00 10.00 C ATOM 430 CD LYS A 26 15.030 4.279 0.419 1.00 10.00 C ATOM 431 CE LYS A 26 14.876 5.801 0.517 1.00 10.00 C ATOM 432 NZ LYS A 26 15.030 6.298 -0.880 1.00 10.00 N ATOM 0 H LYS A 26 13.132 0.090 0.795 1.00 10.00 H new ATOM 0 HA LYS A 26 15.644 1.558 0.381 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.202 2.416 0.533 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.227 1.995 2.234 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.851 4.296 2.231 1.00 10.00 H new ATOM 0 HG3 LYS A 26 15.385 3.464 2.390 1.00 10.00 H new ATOM 0 HD2 LYS A 26 16.073 4.020 0.239 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.457 3.899 -0.427 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.904 6.073 0.927 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.631 6.232 1.174 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.514 7.218 -0.870 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.591 5.617 -1.431 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.092 6.405 -1.316 1.00 10.00 H new