USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 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= 0.00235 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.216 (180deg=-0.395) USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000232 USER MOD Single : A 24 LYS NZ :NH3+ -155:sc= -0.138 (180deg=-2.04) USER MOD Single : A 26 LYS NZ :NH3+ -142:sc= 0.0111 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.201 -0.804 -2.076 1.00 10.00 N ATOM 236 CA VAL A 15 -0.973 0.032 -1.897 1.00 10.00 C ATOM 237 C VAL A 15 -0.218 -0.409 -0.632 1.00 10.00 C ATOM 238 O VAL A 15 0.987 -0.278 -0.546 1.00 10.00 O ATOM 239 CB VAL A 15 -1.480 1.474 -1.753 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.289 2.426 -1.602 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.285 1.867 -2.997 1.00 10.00 C ATOM 0 HA VAL A 15 -0.281 -0.066 -2.733 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.117 1.541 -0.871 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.651 3.449 -1.500 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.284 2.154 -0.716 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.349 2.353 -2.483 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.643 2.891 -2.890 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.649 1.795 -3.880 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.136 1.195 -3.107 1.00 10.00 H new ATOM 251 N LEU A 16 -0.923 -0.931 0.349 1.00 10.00 N ATOM 252 CA LEU A 16 -0.254 -1.383 1.610 1.00 10.00 C ATOM 253 C LEU A 16 0.777 -2.479 1.309 1.00 10.00 C ATOM 254 O LEU A 16 1.881 -2.453 1.820 1.00 10.00 O ATOM 255 CB LEU A 16 -1.382 -1.934 2.493 1.00 10.00 C ATOM 256 CG LEU A 16 -1.179 -1.496 3.951 1.00 10.00 C ATOM 257 CD1 LEU A 16 0.213 -1.917 4.436 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.315 0.027 4.054 1.00 10.00 C ATOM 0 H LEU A 16 -1.934 -1.062 0.328 1.00 10.00 H new ATOM 0 HA LEU A 16 0.283 -0.570 2.098 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.345 -1.577 2.129 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.402 -3.022 2.432 1.00 10.00 H new ATOM 0 HG LEU A 16 -1.935 -1.974 4.574 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.348 -1.602 5.471 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.309 -3.001 4.371 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.973 -1.448 3.812 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.171 0.336 5.089 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.563 0.503 3.425 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.309 0.327 3.721 1.00 10.00 H new ATOM 270 N SER A 17 0.429 -3.437 0.479 1.00 10.00 N ATOM 271 CA SER A 17 1.399 -4.530 0.139 1.00 10.00 C ATOM 272 C SER A 17 2.675 -3.928 -0.463 1.00 10.00 C ATOM 273 O SER A 17 3.775 -4.348 -0.150 1.00 10.00 O ATOM 274 CB SER A 17 0.680 -5.413 -0.886 1.00 10.00 C ATOM 275 OG SER A 17 0.179 -4.604 -1.943 1.00 10.00 O ATOM 0 H SER A 17 -0.481 -3.509 0.024 1.00 10.00 H new ATOM 0 HA SER A 17 1.698 -5.103 1.017 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.366 -6.162 -1.281 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.138 -5.951 -0.407 1.00 10.00 H new ATOM 0 HG SER A 17 -0.279 -5.170 -2.599 1.00 10.00 H new ATOM 281 N ASP A 18 2.535 -2.935 -1.307 1.00 10.00 N ATOM 282 CA ASP A 18 3.737 -2.288 -1.910 1.00 10.00 C ATOM 283 C ASP A 18 4.384 -1.353 -0.887 1.00 10.00 C ATOM 284 O ASP A 18 5.588 -1.257 -0.812 1.00 10.00 O ATOM 285 CB ASP A 18 3.220 -1.494 -3.114 1.00 10.00 C ATOM 286 CG ASP A 18 4.374 -0.703 -3.739 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.061 -1.259 -4.580 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.555 0.444 -3.364 1.00 10.00 O ATOM 0 H ASP A 18 1.640 -2.546 -1.603 1.00 10.00 H new ATOM 0 HA ASP A 18 4.490 -3.016 -2.210 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.788 -2.171 -3.851 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.427 -0.815 -2.802 1.00 10.00 H new ATOM 293 N PHE A 19 3.585 -0.666 -0.101 1.00 10.00 N ATOM 294 CA PHE A 19 4.139 0.270 0.932 1.00 10.00 C ATOM 295 C PHE A 19 5.293 -0.390 1.693 1.00 10.00 C ATOM 296 O PHE A 19 6.352 0.185 1.852 1.00 10.00 O ATOM 297 CB PHE A 19 2.971 0.550 1.884 1.00 10.00 C ATOM 298 CG PHE A 19 2.965 2.010 2.268 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.896 2.494 3.194 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.027 2.879 1.698 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.891 3.847 3.551 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.021 4.234 2.055 1.00 10.00 C ATOM 303 CZ PHE A 19 2.954 4.716 2.981 1.00 10.00 C ATOM 0 H PHE A 19 2.567 -0.714 -0.132 1.00 10.00 H new ATOM 0 HA PHE A 19 4.534 1.181 0.483 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.028 0.286 1.405 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.060 -0.070 2.776 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.619 1.823 3.633 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.308 2.505 0.984 1.00 10.00 H new ATOM 0 HE1 PHE A 19 4.610 4.220 4.266 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.298 4.906 1.617 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.950 5.760 3.256 1.00 10.00 H new ATOM 313 N LYS A 20 5.092 -1.599 2.159 1.00 10.00 N ATOM 314 CA LYS A 20 6.175 -2.308 2.907 1.00 10.00 C ATOM 315 C LYS A 20 7.382 -2.557 1.993 1.00 10.00 C ATOM 316 O LYS A 20 8.517 -2.354 2.386 1.00 10.00 O ATOM 317 CB LYS A 20 5.555 -3.635 3.361 1.00 10.00 C ATOM 318 CG LYS A 20 6.477 -4.313 4.380 1.00 10.00 C ATOM 319 CD LYS A 20 6.276 -3.684 5.763 1.00 10.00 C ATOM 320 CE LYS A 20 7.245 -2.507 5.943 1.00 10.00 C ATOM 321 NZ LYS A 20 6.378 -1.330 6.246 1.00 10.00 N ATOM 0 H LYS A 20 4.224 -2.125 2.053 1.00 10.00 H new ATOM 0 HA LYS A 20 6.537 -1.723 3.753 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.575 -3.457 3.804 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.402 -4.289 2.502 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.264 -5.381 4.422 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.517 -4.207 4.070 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.247 -3.340 5.870 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.446 -4.429 6.540 1.00 10.00 H new ATOM 0 HE2 LYS A 20 7.949 -2.697 6.753 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.834 -2.340 5.041 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 6.918 -0.454 6.099 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 5.551 -1.337 5.616 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.060 -1.378 7.235 1.00 10.00 H new ATOM 335 N THR A 21 7.148 -2.986 0.774 1.00 10.00 N ATOM 336 CA THR A 21 8.284 -3.237 -0.168 1.00 10.00 C ATOM 337 C THR A 21 8.909 -1.905 -0.601 1.00 10.00 C ATOM 338 O THR A 21 10.111 -1.796 -0.737 1.00 10.00 O ATOM 339 CB THR A 21 7.669 -3.960 -1.375 1.00 10.00 C ATOM 340 OG1 THR A 21 6.841 -5.025 -0.925 1.00 10.00 O ATOM 341 CG2 THR A 21 8.785 -4.522 -2.261 1.00 10.00 C ATOM 0 H THR A 21 6.221 -3.173 0.392 1.00 10.00 H new ATOM 0 HA THR A 21 9.073 -3.831 0.293 1.00 10.00 H new ATOM 0 HB THR A 21 7.070 -3.253 -1.949 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.449 -5.483 -1.697 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.347 -5.035 -3.117 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.417 -3.706 -2.611 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.387 -5.226 -1.686 1.00 10.00 H new ATOM 349 N TRP A 22 8.099 -0.895 -0.810 1.00 10.00 N ATOM 350 CA TRP A 22 8.630 0.440 -1.224 1.00 10.00 C ATOM 351 C TRP A 22 9.690 0.910 -0.226 1.00 10.00 C ATOM 352 O TRP A 22 10.766 1.333 -0.602 1.00 10.00 O ATOM 353 CB TRP A 22 7.419 1.375 -1.189 1.00 10.00 C ATOM 354 CG TRP A 22 7.677 2.562 -2.061 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.404 2.629 -3.385 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.251 3.850 -1.695 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.776 3.877 -3.853 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.303 4.665 -2.849 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.728 4.382 -0.483 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.811 5.964 -2.804 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.239 5.689 -0.434 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.280 6.478 -1.593 1.00 10.00 C ATOM 0 H TRP A 22 7.085 -0.940 -0.710 1.00 10.00 H new ATOM 0 HA TRP A 22 9.099 0.414 -2.208 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.529 0.847 -1.531 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.225 1.698 -0.166 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.968 1.839 -3.978 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.673 4.178 -4.822 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.701 3.782 0.415 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.841 6.567 -3.699 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.602 6.089 0.501 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.674 7.483 -1.549 1.00 10.00 H new ATOM 373 N LEU A 23 9.385 0.833 1.046 1.00 10.00 N ATOM 374 CA LEU A 23 10.366 1.267 2.090 1.00 10.00 C ATOM 375 C LEU A 23 11.604 0.358 2.073 1.00 10.00 C ATOM 376 O LEU A 23 12.722 0.830 2.145 1.00 10.00 O ATOM 377 CB LEU A 23 9.622 1.137 3.425 1.00 10.00 C ATOM 378 CG LEU A 23 9.156 2.520 3.892 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.799 2.843 3.264 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.024 2.526 5.417 1.00 10.00 C ATOM 0 H LEU A 23 8.496 0.487 1.408 1.00 10.00 H new ATOM 0 HA LEU A 23 10.718 2.284 1.920 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.765 0.473 3.312 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.275 0.690 4.175 1.00 10.00 H new ATOM 0 HG LEU A 23 9.886 3.270 3.586 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.469 3.827 3.597 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.891 2.839 2.178 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.069 2.093 3.569 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.693 3.510 5.750 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.295 1.775 5.722 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.990 2.297 5.867 1.00 10.00 H new ATOM 392 N LYS A 24 11.411 -0.939 1.973 1.00 10.00 N ATOM 393 CA LYS A 24 12.582 -1.874 1.946 1.00 10.00 C ATOM 394 C LYS A 24 13.384 -1.683 0.652 1.00 10.00 C ATOM 395 O LYS A 24 14.600 -1.705 0.659 1.00 10.00 O ATOM 396 CB LYS A 24 11.984 -3.282 2.004 1.00 10.00 C ATOM 397 CG LYS A 24 12.468 -3.991 3.272 1.00 10.00 C ATOM 398 CD LYS A 24 12.130 -5.486 3.194 1.00 10.00 C ATOM 399 CE LYS A 24 10.607 -5.682 3.132 1.00 10.00 C ATOM 400 NZ LYS A 24 10.072 -5.082 4.391 1.00 10.00 N ATOM 0 H LYS A 24 10.497 -1.387 1.909 1.00 10.00 H new ATOM 0 HA LYS A 24 13.266 -1.693 2.775 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.895 -3.227 1.999 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.279 -3.850 1.122 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.544 -3.858 3.386 1.00 10.00 H new ATOM 0 HG3 LYS A 24 11.997 -3.548 4.150 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.597 -5.927 2.313 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.536 -6.004 4.063 1.00 10.00 H new ATOM 0 HE2 LYS A 24 10.184 -5.193 2.254 1.00 10.00 H new ATOM 0 HE3 LYS A 24 10.351 -6.739 3.062 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 9.162 -5.526 4.628 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.747 -5.242 5.166 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 9.934 -4.060 4.257 1.00 10.00 H new ATOM 414 N ALA A 25 12.708 -1.493 -0.455 1.00 10.00 N ATOM 415 CA ALA A 25 13.422 -1.292 -1.755 1.00 10.00 C ATOM 416 C ALA A 25 14.202 0.032 -1.743 1.00 10.00 C ATOM 417 O ALA A 25 15.193 0.179 -2.432 1.00 10.00 O ATOM 418 CB ALA A 25 12.319 -1.251 -2.816 1.00 10.00 C ATOM 0 H ALA A 25 11.690 -1.468 -0.514 1.00 10.00 H new ATOM 0 HA ALA A 25 14.146 -2.084 -1.947 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.766 -1.106 -3.800 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.767 -2.191 -2.803 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.638 -0.427 -2.601 1.00 10.00 H new ATOM 424 N LYS A 26 13.762 0.995 -0.965 1.00 10.00 N ATOM 425 CA LYS A 26 14.477 2.309 -0.908 1.00 10.00 C ATOM 426 C LYS A 26 15.805 2.172 -0.149 1.00 10.00 C ATOM 427 O LYS A 26 16.797 2.774 -0.517 1.00 10.00 O ATOM 428 CB LYS A 26 13.526 3.250 -0.160 1.00 10.00 C ATOM 429 CG LYS A 26 13.824 4.699 -0.553 1.00 10.00 C ATOM 430 CD LYS A 26 12.650 5.592 -0.145 1.00 10.00 C ATOM 431 CE LYS A 26 13.144 6.691 0.802 1.00 10.00 C ATOM 432 NZ LYS A 26 11.914 7.414 1.235 1.00 10.00 N ATOM 0 H LYS A 26 12.938 0.926 -0.367 1.00 10.00 H new ATOM 0 HA LYS A 26 14.723 2.681 -1.903 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.492 3.003 -0.399 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.644 3.123 0.916 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.738 5.038 -0.066 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.991 4.768 -1.628 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.195 6.038 -1.029 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.880 4.996 0.344 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.673 6.267 1.656 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.839 7.363 0.298 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.115 8.432 1.302 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 11.156 7.256 0.541 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.612 7.059 2.165 1.00 10.00 H new