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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc=-0.00747 (180deg=-0.0666) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.03) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.235 -1.197 -1.447 1.00 10.00 N ATOM 236 CA VAL A 15 -1.037 -0.305 -1.356 1.00 10.00 C ATOM 237 C VAL A 15 -0.254 -0.620 -0.073 1.00 10.00 C ATOM 238 O VAL A 15 0.955 -0.495 -0.029 1.00 10.00 O ATOM 239 CB VAL A 15 -1.593 1.125 -1.316 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.446 2.122 -1.110 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.306 1.441 -2.636 1.00 10.00 C ATOM 0 HA VAL A 15 -0.354 -0.442 -2.194 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.300 1.208 -0.491 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.846 3.136 -1.082 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.060 1.905 -0.169 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.264 2.034 -1.932 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.699 2.457 -2.603 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.600 1.352 -3.461 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.127 0.739 -2.783 1.00 10.00 H new ATOM 251 N LEU A 16 -0.941 -1.045 0.965 1.00 10.00 N ATOM 252 CA LEU A 16 -0.246 -1.392 2.242 1.00 10.00 C ATOM 253 C LEU A 16 0.740 -2.543 2.000 1.00 10.00 C ATOM 254 O LEU A 16 1.814 -2.579 2.570 1.00 10.00 O ATOM 255 CB LEU A 16 -1.359 -1.821 3.202 1.00 10.00 C ATOM 256 CG LEU A 16 -0.830 -1.819 4.639 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.839 -0.391 5.187 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.725 -2.704 5.512 1.00 10.00 C ATOM 0 H LEU A 16 -1.954 -1.165 0.979 1.00 10.00 H new ATOM 0 HA LEU A 16 0.328 -0.558 2.645 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.208 -1.143 3.116 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.717 -2.816 2.937 1.00 10.00 H new ATOM 0 HG LEU A 16 0.189 -2.205 4.650 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.462 -0.391 6.210 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.204 0.241 4.566 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.858 -0.003 5.176 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.350 -2.704 6.535 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.744 -2.316 5.499 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.719 -3.723 5.124 1.00 10.00 H new ATOM 270 N SER A 17 0.389 -3.473 1.140 1.00 10.00 N ATOM 271 CA SER A 17 1.315 -4.609 0.841 1.00 10.00 C ATOM 272 C SER A 17 2.508 -4.086 0.035 1.00 10.00 C ATOM 273 O SER A 17 3.646 -4.416 0.314 1.00 10.00 O ATOM 274 CB SER A 17 0.492 -5.604 0.017 1.00 10.00 C ATOM 275 OG SER A 17 1.275 -6.764 -0.257 1.00 10.00 O ATOM 0 H SER A 17 -0.497 -3.492 0.635 1.00 10.00 H new ATOM 0 HA SER A 17 1.709 -5.080 1.742 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.411 -5.883 0.561 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.172 -5.141 -0.916 1.00 10.00 H new ATOM 0 HG SER A 17 0.746 -7.399 -0.783 1.00 10.00 H new ATOM 281 N ASP A 18 2.255 -3.252 -0.948 1.00 10.00 N ATOM 282 CA ASP A 18 3.377 -2.685 -1.759 1.00 10.00 C ATOM 283 C ASP A 18 4.259 -1.794 -0.876 1.00 10.00 C ATOM 284 O ASP A 18 5.438 -1.641 -1.128 1.00 10.00 O ATOM 285 CB ASP A 18 2.710 -1.860 -2.865 1.00 10.00 C ATOM 286 CG ASP A 18 3.787 -1.257 -3.776 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.539 -2.021 -4.361 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.840 -0.041 -3.874 1.00 10.00 O ATOM 0 H ASP A 18 1.323 -2.942 -1.221 1.00 10.00 H new ATOM 0 HA ASP A 18 4.018 -3.462 -2.175 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.037 -2.490 -3.447 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.104 -1.067 -2.426 1.00 10.00 H new ATOM 293 N PHE A 19 3.701 -1.218 0.168 1.00 10.00 N ATOM 294 CA PHE A 19 4.511 -0.355 1.082 1.00 10.00 C ATOM 295 C PHE A 19 5.725 -1.141 1.590 1.00 10.00 C ATOM 296 O PHE A 19 6.797 -0.593 1.764 1.00 10.00 O ATOM 297 CB PHE A 19 3.577 -0.001 2.240 1.00 10.00 C ATOM 298 CG PHE A 19 3.358 1.492 2.277 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.390 2.342 2.693 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.123 2.026 1.893 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.186 3.727 2.726 1.00 10.00 C ATOM 302 CE2 PHE A 19 1.918 3.410 1.926 1.00 10.00 C ATOM 303 CZ PHE A 19 2.950 4.261 2.343 1.00 10.00 C ATOM 0 H PHE A 19 2.718 -1.311 0.423 1.00 10.00 H new ATOM 0 HA PHE A 19 4.886 0.539 0.585 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.623 -0.516 2.121 1.00 10.00 H new ATOM 0 HB3 PHE A 19 4.007 -0.339 3.183 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.343 1.929 2.988 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.328 1.370 1.571 1.00 10.00 H new ATOM 0 HE1 PHE A 19 4.982 4.383 3.047 1.00 10.00 H new ATOM 0 HE2 PHE A 19 0.965 3.822 1.630 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.792 5.329 2.369 1.00 10.00 H new ATOM 313 N LYS A 20 5.566 -2.427 1.809 1.00 10.00 N ATOM 314 CA LYS A 20 6.714 -3.260 2.278 1.00 10.00 C ATOM 315 C LYS A 20 7.849 -3.177 1.250 1.00 10.00 C ATOM 316 O LYS A 20 8.986 -2.903 1.589 1.00 10.00 O ATOM 317 CB LYS A 20 6.164 -4.689 2.377 1.00 10.00 C ATOM 318 CG LYS A 20 7.163 -5.577 3.125 1.00 10.00 C ATOM 319 CD LYS A 20 7.252 -5.130 4.588 1.00 10.00 C ATOM 320 CE LYS A 20 7.764 -6.289 5.450 1.00 10.00 C ATOM 321 NZ LYS A 20 7.347 -5.952 6.843 1.00 10.00 N ATOM 0 H LYS A 20 4.689 -2.933 1.682 1.00 10.00 H new ATOM 0 HA LYS A 20 7.116 -2.928 3.235 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.206 -4.685 2.897 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.983 -5.089 1.379 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.850 -6.620 3.071 1.00 10.00 H new ATOM 0 HG3 LYS A 20 8.144 -5.514 2.655 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.921 -4.274 4.677 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.272 -4.807 4.940 1.00 10.00 H new ATOM 0 HE2 LYS A 20 7.335 -7.238 5.129 1.00 10.00 H new ATOM 0 HE3 LYS A 20 8.847 -6.387 5.376 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.663 -6.701 7.491 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.776 -5.047 7.124 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.311 -5.872 6.886 1.00 10.00 H new ATOM 335 N THR A 21 7.540 -3.380 -0.011 1.00 10.00 N ATOM 336 CA THR A 21 8.595 -3.278 -1.070 1.00 10.00 C ATOM 337 C THR A 21 9.011 -1.812 -1.223 1.00 10.00 C ATOM 338 O THR A 21 10.178 -1.503 -1.378 1.00 10.00 O ATOM 339 CB THR A 21 7.959 -3.794 -2.376 1.00 10.00 C ATOM 340 OG1 THR A 21 6.645 -4.286 -2.129 1.00 10.00 O ATOM 341 CG2 THR A 21 8.821 -4.918 -2.954 1.00 10.00 C ATOM 0 H THR A 21 6.606 -3.611 -0.351 1.00 10.00 H new ATOM 0 HA THR A 21 9.482 -3.860 -0.818 1.00 10.00 H new ATOM 0 HB THR A 21 7.900 -2.970 -3.087 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.253 -4.608 -2.968 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.372 -5.283 -3.877 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.821 -4.539 -3.163 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.885 -5.734 -2.234 1.00 10.00 H new ATOM 349 N TRP A 22 8.057 -0.909 -1.160 1.00 10.00 N ATOM 350 CA TRP A 22 8.376 0.547 -1.277 1.00 10.00 C ATOM 351 C TRP A 22 9.393 0.938 -0.203 1.00 10.00 C ATOM 352 O TRP A 22 10.422 1.518 -0.491 1.00 10.00 O ATOM 353 CB TRP A 22 7.046 1.265 -1.036 1.00 10.00 C ATOM 354 CG TRP A 22 7.143 2.674 -1.524 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.744 3.107 -2.742 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.667 3.840 -0.827 1.00 10.00 C ATOM 357 NE1 TRP A 22 6.990 4.465 -2.836 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.559 4.962 -1.681 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.221 4.030 0.452 1.00 10.00 C ATOM 360 CZ2 TRP A 22 7.986 6.229 -1.281 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.652 5.303 0.858 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.534 6.401 -0.006 1.00 10.00 C ATOM 0 H TRP A 22 7.068 -1.123 -1.032 1.00 10.00 H new ATOM 0 HA TRP A 22 8.807 0.804 -2.245 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.241 0.744 -1.554 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.802 1.253 0.026 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.305 2.493 -3.515 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.777 5.030 -3.658 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.315 3.191 1.126 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 7.894 7.071 -1.951 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.077 5.437 1.842 1.00 10.00 H new ATOM 0 HH2 TRP A 22 8.866 7.378 0.313 1.00 10.00 H new ATOM 373 N LEU A 23 9.110 0.606 1.034 1.00 10.00 N ATOM 374 CA LEU A 23 10.055 0.935 2.146 1.00 10.00 C ATOM 375 C LEU A 23 11.407 0.250 1.907 1.00 10.00 C ATOM 376 O LEU A 23 12.447 0.797 2.223 1.00 10.00 O ATOM 377 CB LEU A 23 9.396 0.393 3.419 1.00 10.00 C ATOM 378 CG LEU A 23 8.399 1.421 3.965 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.381 0.719 4.868 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.151 2.481 4.776 1.00 10.00 C ATOM 0 H LEU A 23 8.261 0.119 1.322 1.00 10.00 H new ATOM 0 HA LEU A 23 10.245 2.006 2.218 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.884 -0.545 3.204 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.156 0.176 4.169 1.00 10.00 H new ATOM 0 HG LEU A 23 7.880 1.898 3.134 1.00 10.00 H new ATOM 0 HD11 LEU A 23 6.673 1.451 5.256 1.00 10.00 H new ATOM 0 HD12 LEU A 23 6.845 -0.036 4.293 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.900 0.241 5.699 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.442 3.212 5.165 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.671 2.003 5.606 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.876 2.983 4.135 1.00 10.00 H new ATOM 392 N LYS A 24 11.401 -0.937 1.337 1.00 10.00 N ATOM 393 CA LYS A 24 12.689 -1.650 1.061 1.00 10.00 C ATOM 394 C LYS A 24 13.548 -0.820 0.095 1.00 10.00 C ATOM 395 O LYS A 24 14.756 -0.768 0.217 1.00 10.00 O ATOM 396 CB LYS A 24 12.288 -2.984 0.423 1.00 10.00 C ATOM 397 CG LYS A 24 13.148 -4.112 1.004 1.00 10.00 C ATOM 398 CD LYS A 24 13.869 -4.849 -0.127 1.00 10.00 C ATOM 399 CE LYS A 24 15.194 -4.144 -0.439 1.00 10.00 C ATOM 400 NZ LYS A 24 14.991 -3.499 -1.768 1.00 10.00 N ATOM 0 H LYS A 24 10.560 -1.439 1.053 1.00 10.00 H new ATOM 0 HA LYS A 24 13.279 -1.803 1.965 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.233 -3.185 0.609 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.417 -2.935 -0.658 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.875 -3.703 1.705 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.522 -4.808 1.563 1.00 10.00 H new ATOM 0 HD2 LYS A 24 14.055 -5.884 0.161 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.240 -4.874 -1.017 1.00 10.00 H new ATOM 0 HE2 LYS A 24 15.436 -3.405 0.325 1.00 10.00 H new ATOM 0 HE3 LYS A 24 16.020 -4.854 -0.468 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 15.895 -3.113 -2.108 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 14.638 -4.204 -2.446 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.298 -2.729 -1.678 1.00 10.00 H new ATOM 414 N ALA A 25 12.924 -0.157 -0.851 1.00 10.00 N ATOM 415 CA ALA A 25 13.690 0.693 -1.817 1.00 10.00 C ATOM 416 C ALA A 25 13.995 2.057 -1.180 1.00 10.00 C ATOM 417 O ALA A 25 14.991 2.686 -1.486 1.00 10.00 O ATOM 418 CB ALA A 25 12.767 0.857 -3.027 1.00 10.00 C ATOM 0 H ALA A 25 11.914 -0.169 -0.995 1.00 10.00 H new ATOM 0 HA ALA A 25 14.644 0.248 -2.098 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.261 1.470 -3.781 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.541 -0.123 -3.448 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.841 1.340 -2.715 1.00 10.00 H new ATOM 424 N LYS A 26 13.147 2.506 -0.280 1.00 10.00 N ATOM 425 CA LYS A 26 13.381 3.819 0.401 1.00 10.00 C ATOM 426 C LYS A 26 14.673 3.773 1.234 1.00 10.00 C ATOM 427 O LYS A 26 15.212 4.799 1.603 1.00 10.00 O ATOM 428 CB LYS A 26 12.165 4.016 1.311 1.00 10.00 C ATOM 429 CG LYS A 26 12.051 5.491 1.706 1.00 10.00 C ATOM 430 CD LYS A 26 12.002 5.611 3.233 1.00 10.00 C ATOM 431 CE LYS A 26 11.264 6.895 3.627 1.00 10.00 C ATOM 432 NZ LYS A 26 12.230 8.003 3.365 1.00 10.00 N ATOM 0 H LYS A 26 12.301 2.016 0.011 1.00 10.00 H new ATOM 0 HA LYS A 26 13.496 4.635 -0.313 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.258 3.696 0.797 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.262 3.397 2.203 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.901 6.050 1.314 1.00 10.00 H new ATOM 0 HG3 LYS A 26 11.153 5.927 1.268 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.497 4.744 3.659 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.013 5.622 3.639 1.00 10.00 H new ATOM 0 HE2 LYS A 26 10.354 7.021 3.041 1.00 10.00 H new ATOM 0 HE3 LYS A 26 10.967 6.872 4.676 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 11.837 8.897 3.722 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.129 7.802 3.848 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 12.398 8.083 2.342 1.00 10.00 H new