USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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+ -179:sc= 0 (180deg=-0.00333) USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000634 USER MOD Single : A 24 LYS NZ :NH3+ -118:sc= -0.0143 (180deg=-0.212) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.201 -0.837 -2.611 1.00 10.00 N ATOM 236 CA VAL A 15 -1.008 0.052 -2.439 1.00 10.00 C ATOM 237 C VAL A 15 -0.279 -0.308 -1.137 1.00 10.00 C ATOM 238 O VAL A 15 0.928 -0.196 -1.046 1.00 10.00 O ATOM 239 CB VAL A 15 -1.562 1.484 -2.373 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.408 2.472 -2.179 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.295 1.816 -3.676 1.00 10.00 C ATOM 0 HA VAL A 15 -0.292 -0.057 -3.254 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.256 1.560 -1.536 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.802 3.487 -2.132 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.115 2.243 -1.251 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.286 2.390 -3.016 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.686 2.832 -3.625 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.602 1.736 -4.514 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.119 1.117 -3.818 1.00 10.00 H new ATOM 251 N LEU A 16 -1.008 -0.747 -0.133 1.00 10.00 N ATOM 252 CA LEU A 16 -0.369 -1.130 1.168 1.00 10.00 C ATOM 253 C LEU A 16 0.638 -2.267 0.942 1.00 10.00 C ATOM 254 O LEU A 16 1.702 -2.283 1.531 1.00 10.00 O ATOM 255 CB LEU A 16 -1.526 -1.598 2.061 1.00 10.00 C ATOM 256 CG LEU A 16 -1.009 -1.906 3.470 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.769 -1.057 4.493 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.229 -3.389 3.780 1.00 10.00 C ATOM 0 H LEU A 16 -2.022 -0.856 -0.161 1.00 10.00 H new ATOM 0 HA LEU A 16 0.179 -0.304 1.621 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.295 -0.827 2.107 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.990 -2.486 1.633 1.00 10.00 H new ATOM 0 HG LEU A 16 0.055 -1.674 3.523 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.400 -1.277 5.495 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.616 -0.000 4.274 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.833 -1.288 4.439 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.862 -3.610 4.782 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.293 -3.618 3.725 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.689 -3.997 3.054 1.00 10.00 H new ATOM 270 N SER A 17 0.311 -3.208 0.084 1.00 10.00 N ATOM 271 CA SER A 17 1.253 -4.336 -0.198 1.00 10.00 C ATOM 272 C SER A 17 2.550 -3.782 -0.800 1.00 10.00 C ATOM 273 O SER A 17 3.638 -4.171 -0.418 1.00 10.00 O ATOM 274 CB SER A 17 0.527 -5.232 -1.206 1.00 10.00 C ATOM 275 OG SER A 17 1.211 -6.476 -1.313 1.00 10.00 O ATOM 0 H SER A 17 -0.568 -3.241 -0.432 1.00 10.00 H new ATOM 0 HA SER A 17 1.522 -4.889 0.702 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.502 -5.397 -0.887 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.485 -4.743 -2.179 1.00 10.00 H new ATOM 0 HG SER A 17 0.746 -7.051 -1.957 1.00 10.00 H new ATOM 281 N ASP A 18 2.438 -2.855 -1.723 1.00 10.00 N ATOM 282 CA ASP A 18 3.661 -2.252 -2.331 1.00 10.00 C ATOM 283 C ASP A 18 4.307 -1.286 -1.337 1.00 10.00 C ATOM 284 O ASP A 18 5.514 -1.187 -1.264 1.00 10.00 O ATOM 285 CB ASP A 18 3.178 -1.499 -3.574 1.00 10.00 C ATOM 286 CG ASP A 18 4.369 -0.800 -4.239 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.174 -1.491 -4.840 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.458 0.413 -4.130 1.00 10.00 O ATOM 0 H ASP A 18 1.553 -2.493 -2.079 1.00 10.00 H new ATOM 0 HA ASP A 18 4.406 -3.005 -2.588 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.711 -2.192 -4.274 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.420 -0.766 -3.297 1.00 10.00 H new ATOM 293 N PHE A 19 3.509 -0.580 -0.566 1.00 10.00 N ATOM 294 CA PHE A 19 4.070 0.378 0.439 1.00 10.00 C ATOM 295 C PHE A 19 5.119 -0.327 1.302 1.00 10.00 C ATOM 296 O PHE A 19 6.198 0.190 1.528 1.00 10.00 O ATOM 297 CB PHE A 19 2.876 0.804 1.301 1.00 10.00 C ATOM 298 CG PHE A 19 3.001 2.265 1.656 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.889 2.666 2.663 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.232 3.220 0.982 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.006 4.021 2.994 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.349 4.575 1.313 1.00 10.00 C ATOM 303 CZ PHE A 19 3.235 4.975 2.319 1.00 10.00 C ATOM 0 H PHE A 19 2.490 -0.628 -0.591 1.00 10.00 H new ATOM 0 HA PHE A 19 4.556 1.232 -0.033 1.00 10.00 H new ATOM 0 HB2 PHE A 19 1.945 0.629 0.762 1.00 10.00 H new ATOM 0 HB3 PHE A 19 2.837 0.201 2.208 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.483 1.930 3.184 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.548 2.911 0.206 1.00 10.00 H new ATOM 0 HE1 PHE A 19 4.691 4.330 3.770 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.755 5.312 0.792 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.324 6.020 2.575 1.00 10.00 H new ATOM 313 N LYS A 20 4.810 -1.510 1.774 1.00 10.00 N ATOM 314 CA LYS A 20 5.788 -2.269 2.615 1.00 10.00 C ATOM 315 C LYS A 20 7.051 -2.579 1.801 1.00 10.00 C ATOM 316 O LYS A 20 8.158 -2.401 2.273 1.00 10.00 O ATOM 317 CB LYS A 20 5.067 -3.563 3.012 1.00 10.00 C ATOM 318 CG LYS A 20 5.492 -3.974 4.426 1.00 10.00 C ATOM 319 CD LYS A 20 4.619 -3.255 5.461 1.00 10.00 C ATOM 320 CE LYS A 20 5.322 -1.973 5.926 1.00 10.00 C ATOM 321 NZ LYS A 20 4.450 -0.852 5.466 1.00 10.00 N ATOM 0 H LYS A 20 3.921 -1.984 1.613 1.00 10.00 H new ATOM 0 HA LYS A 20 6.104 -1.703 3.491 1.00 10.00 H new ATOM 0 HB2 LYS A 20 3.988 -3.416 2.974 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.306 -4.357 2.304 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.398 -5.053 4.544 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.541 -3.726 4.587 1.00 10.00 H new ATOM 0 HD2 LYS A 20 3.649 -3.013 5.028 1.00 10.00 H new ATOM 0 HD3 LYS A 20 4.434 -3.909 6.313 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.439 -1.960 7.010 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.321 -1.895 5.497 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.880 0.056 5.736 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.348 -0.893 4.432 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.513 -0.937 5.909 1.00 10.00 H new ATOM 335 N THR A 21 6.891 -3.025 0.575 1.00 10.00 N ATOM 336 CA THR A 21 8.085 -3.329 -0.278 1.00 10.00 C ATOM 337 C THR A 21 8.826 -2.029 -0.611 1.00 10.00 C ATOM 338 O THR A 21 10.042 -1.983 -0.601 1.00 10.00 O ATOM 339 CB THR A 21 7.525 -3.978 -1.552 1.00 10.00 C ATOM 340 OG1 THR A 21 6.633 -5.027 -1.198 1.00 10.00 O ATOM 341 CG2 THR A 21 8.671 -4.550 -2.389 1.00 10.00 C ATOM 0 H THR A 21 5.988 -3.191 0.131 1.00 10.00 H new ATOM 0 HA THR A 21 8.795 -3.987 0.222 1.00 10.00 H new ATOM 0 HB THR A 21 6.993 -3.225 -2.133 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.274 -5.440 -2.011 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.268 -5.009 -3.292 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.356 -3.748 -2.664 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.206 -5.301 -1.808 1.00 10.00 H new ATOM 349 N TRP A 22 8.097 -0.974 -0.890 1.00 10.00 N ATOM 350 CA TRP A 22 8.744 0.337 -1.206 1.00 10.00 C ATOM 351 C TRP A 22 9.660 0.751 -0.050 1.00 10.00 C ATOM 352 O TRP A 22 10.795 1.137 -0.250 1.00 10.00 O ATOM 353 CB TRP A 22 7.584 1.325 -1.345 1.00 10.00 C ATOM 354 CG TRP A 22 8.031 2.517 -2.128 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.873 2.679 -3.462 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.705 3.715 -1.646 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.410 3.900 -3.829 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.935 4.576 -2.746 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.136 4.133 -0.375 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.570 5.809 -2.588 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.775 5.372 -0.213 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.992 6.209 -1.318 1.00 10.00 C ATOM 0 H TRP A 22 7.077 -0.966 -0.912 1.00 10.00 H new ATOM 0 HA TRP A 22 9.355 0.296 -2.108 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.742 0.845 -1.844 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.237 1.634 -0.359 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.405 1.972 -4.130 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.417 4.257 -4.784 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.974 3.497 0.482 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.734 6.449 -3.442 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.102 5.683 0.768 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.485 7.161 -1.187 1.00 10.00 H new ATOM 373 N LEU A 23 9.162 0.663 1.159 1.00 10.00 N ATOM 374 CA LEU A 23 9.989 1.038 2.350 1.00 10.00 C ATOM 375 C LEU A 23 11.165 0.065 2.514 1.00 10.00 C ATOM 376 O LEU A 23 12.239 0.453 2.934 1.00 10.00 O ATOM 377 CB LEU A 23 9.039 0.942 3.551 1.00 10.00 C ATOM 378 CG LEU A 23 8.655 2.351 4.013 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.379 2.795 3.297 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.416 2.345 5.525 1.00 10.00 C ATOM 0 H LEU A 23 8.216 0.347 1.374 1.00 10.00 H new ATOM 0 HA LEU A 23 10.416 2.036 2.251 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.145 0.381 3.277 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.519 0.399 4.365 1.00 10.00 H new ATOM 0 HG LEU A 23 9.463 3.043 3.775 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.107 3.798 3.627 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.549 2.801 2.220 1.00 10.00 H new ATOM 0 HD13 LEU A 23 6.570 2.104 3.533 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.143 3.348 5.854 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.609 1.652 5.763 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.326 2.031 6.036 1.00 10.00 H new ATOM 392 N LYS A 24 10.974 -1.193 2.182 1.00 10.00 N ATOM 393 CA LYS A 24 12.087 -2.186 2.314 1.00 10.00 C ATOM 394 C LYS A 24 13.244 -1.806 1.380 1.00 10.00 C ATOM 395 O LYS A 24 14.402 -1.935 1.733 1.00 10.00 O ATOM 396 CB LYS A 24 11.483 -3.530 1.900 1.00 10.00 C ATOM 397 CG LYS A 24 12.158 -4.658 2.684 1.00 10.00 C ATOM 398 CD LYS A 24 11.225 -5.134 3.801 1.00 10.00 C ATOM 399 CE LYS A 24 11.519 -6.602 4.129 1.00 10.00 C ATOM 400 NZ LYS A 24 10.845 -7.386 3.053 1.00 10.00 N ATOM 0 H LYS A 24 10.096 -1.572 1.826 1.00 10.00 H new ATOM 0 HA LYS A 24 12.489 -2.220 3.327 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.410 -3.532 2.091 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.617 -3.686 0.830 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.396 -5.487 2.017 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.100 -4.308 3.107 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.362 -4.518 4.690 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.186 -5.021 3.493 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.592 -6.795 4.144 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.133 -6.871 5.112 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 10.116 -7.997 3.473 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.402 -6.734 2.374 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 11.547 -7.974 2.560 1.00 10.00 H new ATOM 414 N ALA A 25 12.934 -1.330 0.198 1.00 10.00 N ATOM 415 CA ALA A 25 14.008 -0.927 -0.760 1.00 10.00 C ATOM 416 C ALA A 25 14.710 0.342 -0.257 1.00 10.00 C ATOM 417 O ALA A 25 15.916 0.464 -0.341 1.00 10.00 O ATOM 418 CB ALA A 25 13.285 -0.654 -2.081 1.00 10.00 C ATOM 0 H ALA A 25 11.981 -1.204 -0.144 1.00 10.00 H new ATOM 0 HA ALA A 25 14.774 -1.695 -0.870 1.00 10.00 H new ATOM 0 HB1 ALA A 25 14.010 -0.352 -2.837 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.774 -1.559 -2.410 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.556 0.143 -1.939 1.00 10.00 H new ATOM 424 N LYS A 26 13.960 1.281 0.271 1.00 10.00 N ATOM 425 CA LYS A 26 14.579 2.540 0.790 1.00 10.00 C ATOM 426 C LYS A 26 15.399 2.241 2.052 1.00 10.00 C ATOM 427 O LYS A 26 16.518 2.698 2.195 1.00 10.00 O ATOM 428 CB LYS A 26 13.400 3.462 1.117 1.00 10.00 C ATOM 429 CG LYS A 26 13.898 4.903 1.264 1.00 10.00 C ATOM 430 CD LYS A 26 13.606 5.408 2.681 1.00 10.00 C ATOM 431 CE LYS A 26 12.276 6.174 2.691 1.00 10.00 C ATOM 432 NZ LYS A 26 12.651 7.617 2.628 1.00 10.00 N ATOM 0 H LYS A 26 12.946 1.228 0.364 1.00 10.00 H new ATOM 0 HA LYS A 26 15.258 2.995 0.069 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.651 3.405 0.327 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.917 3.138 2.039 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.968 4.950 1.064 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.408 5.544 0.531 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.559 4.568 3.375 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.413 6.057 3.020 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.654 5.892 1.842 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.703 5.956 3.592 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 11.790 8.200 2.631 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.237 7.860 3.452 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.188 7.798 1.756 1.00 10.00 H new