USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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 16 GLN : amide:sc= -0.0513 K(o=-0.051,f=-1.9!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 249 N GLN A 16 1.014 -1.808 -3.196 1.00 0.00 N ATOM 250 CA GLN A 16 0.308 -2.502 -2.117 1.00 0.00 C ATOM 251 C GLN A 16 0.407 -1.722 -0.797 1.00 0.00 C ATOM 252 O GLN A 16 -0.582 -1.623 -0.076 1.00 0.00 O ATOM 253 CB GLN A 16 0.890 -3.914 -1.953 1.00 0.00 C ATOM 254 CG GLN A 16 0.846 -4.788 -3.219 1.00 0.00 C ATOM 255 CD GLN A 16 -0.547 -5.270 -3.614 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.498 -4.513 -3.760 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.721 -6.554 -3.834 1.00 0.00 N ATOM 0 HA GLN A 16 -0.748 -2.573 -2.378 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.926 -3.828 -1.625 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.346 -4.425 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.269 -4.222 -4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.486 -5.657 -3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.059 -7.202 -3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.636 -6.903 -4.121 1.00 0.00 H new ATOM 266 N MET A 17 1.547 -1.091 -0.489 1.00 0.00 N ATOM 267 CA MET A 17 1.688 -0.218 0.686 1.00 0.00 C ATOM 268 C MET A 17 0.763 1.006 0.624 1.00 0.00 C ATOM 269 O MET A 17 0.200 1.421 1.637 1.00 0.00 O ATOM 270 CB MET A 17 3.147 0.237 0.822 1.00 0.00 C ATOM 271 CG MET A 17 4.078 -0.925 1.171 1.00 0.00 C ATOM 272 SD MET A 17 5.689 -0.429 1.853 1.00 0.00 S ATOM 273 CE MET A 17 6.507 0.222 0.369 1.00 0.00 C ATOM 0 H MET A 17 2.398 -1.170 -1.046 1.00 0.00 H new ATOM 0 HA MET A 17 1.394 -0.800 1.560 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.473 0.695 -0.112 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.218 1.003 1.594 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.577 -1.571 1.892 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.246 -1.520 0.273 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.508 0.566 0.627 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.576 -0.564 -0.383 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.928 1.055 -0.030 1.00 0.00 H new ATOM 283 N ALA A 18 0.545 1.537 -0.578 1.00 0.00 N ATOM 284 CA ALA A 18 -0.464 2.566 -0.851 1.00 0.00 C ATOM 285 C ALA A 18 -1.899 2.113 -0.497 1.00 0.00 C ATOM 286 O ALA A 18 -2.712 2.925 -0.051 1.00 0.00 O ATOM 287 CB ALA A 18 -0.348 2.994 -2.318 1.00 0.00 C ATOM 0 H ALA A 18 1.073 1.261 -1.406 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.267 3.420 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.094 3.759 -2.534 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.648 3.396 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.516 2.132 -2.963 1.00 0.00 H new ATOM 293 N VAL A 19 -2.198 0.816 -0.637 1.00 0.00 N ATOM 294 CA VAL A 19 -3.481 0.201 -0.251 1.00 0.00 C ATOM 295 C VAL A 19 -3.570 -0.033 1.264 1.00 0.00 C ATOM 296 O VAL A 19 -4.603 0.284 1.852 1.00 0.00 O ATOM 297 CB VAL A 19 -3.730 -1.086 -1.068 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.924 -1.911 -0.579 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.986 -0.729 -2.538 1.00 0.00 C ATOM 0 H VAL A 19 -1.539 0.145 -1.032 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.282 0.900 -0.492 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.831 -1.689 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.033 -2.798 -1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.758 -2.213 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.831 -1.310 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.161 -1.641 -3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.861 -0.083 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.118 -0.209 -2.943 1.00 0.00 H new ATOM 309 N LYS A 20 -2.498 -0.476 1.942 1.00 0.00 N ATOM 310 CA LYS A 20 -2.441 -0.597 3.422 1.00 0.00 C ATOM 311 C LYS A 20 -2.847 0.693 4.138 1.00 0.00 C ATOM 312 O LYS A 20 -3.519 0.657 5.169 1.00 0.00 O ATOM 313 CB LYS A 20 -1.025 -0.993 3.890 1.00 0.00 C ATOM 314 CG LYS A 20 -0.815 -2.487 3.957 1.00 0.00 C ATOM 315 CD LYS A 20 -0.770 -3.109 2.567 1.00 0.00 C ATOM 316 CE LYS A 20 -0.858 -4.584 2.864 1.00 0.00 C ATOM 317 NZ LYS A 20 -0.770 -5.428 1.646 1.00 0.00 N ATOM 0 H LYS A 20 -1.635 -0.765 1.481 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.157 -1.376 3.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.291 -0.560 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.841 -0.563 4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.116 -2.701 4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.619 -2.943 4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.598 -2.771 1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.149 -2.856 2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.056 -4.859 3.549 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.798 -4.790 3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.836 -6.431 1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.550 -5.189 1.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.138 -5.256 1.169 1.00 0.00 H new ATOM 331 N LYS A 21 -2.461 1.830 3.560 1.00 0.00 N ATOM 332 CA LYS A 21 -2.777 3.179 4.067 1.00 0.00 C ATOM 333 C LYS A 21 -4.266 3.525 3.965 1.00 0.00 C ATOM 334 O LYS A 21 -4.779 4.272 4.800 1.00 0.00 O ATOM 335 CB LYS A 21 -1.913 4.205 3.320 1.00 0.00 C ATOM 336 CG LYS A 21 -0.434 4.074 3.720 1.00 0.00 C ATOM 337 CD LYS A 21 0.459 4.795 2.711 1.00 0.00 C ATOM 338 CE LYS A 21 1.930 4.682 3.128 1.00 0.00 C ATOM 339 NZ LYS A 21 2.823 5.392 2.175 1.00 0.00 N ATOM 0 H LYS A 21 -1.906 1.847 2.705 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.546 3.203 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.017 4.060 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.266 5.212 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.282 4.494 4.714 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.157 3.021 3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.321 4.364 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.172 5.844 2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.059 5.098 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.215 3.631 3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.810 5.296 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.717 4.979 1.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.567 6.399 2.144 1.00 0.00 H new ATOM 353 N TYR A 22 -4.981 2.948 2.998 1.00 0.00 N ATOM 354 CA TYR A 22 -6.438 3.045 2.899 1.00 0.00 C ATOM 355 C TYR A 22 -7.147 2.158 3.935 1.00 0.00 C ATOM 356 O TYR A 22 -8.093 2.624 4.569 1.00 0.00 O ATOM 357 CB TYR A 22 -6.897 2.671 1.485 1.00 0.00 C ATOM 358 CG TYR A 22 -6.305 3.455 0.320 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.924 4.808 0.454 1.00 0.00 C ATOM 360 CD2 TYR A 22 -6.160 2.813 -0.927 1.00 0.00 C ATOM 361 CE1 TYR A 22 -5.371 5.500 -0.643 1.00 0.00 C ATOM 362 CE2 TYR A 22 -5.607 3.499 -2.025 1.00 0.00 C ATOM 363 CZ TYR A 22 -5.203 4.845 -1.883 1.00 0.00 C ATOM 364 OH TYR A 22 -4.669 5.519 -2.937 1.00 0.00 O ATOM 0 H TYR A 22 -4.560 2.394 2.253 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.712 4.079 3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.674 1.616 1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.981 2.777 1.445 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.056 5.314 1.399 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.476 1.786 -1.041 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.075 6.533 -0.535 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.492 2.997 -2.974 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.621 4.925 -3.715 1.00 0.00 H new ATOM 374 N LEU A 23 -6.680 0.924 4.182 1.00 0.00 N ATOM 375 CA LEU A 23 -7.175 0.099 5.295 1.00 0.00 C ATOM 376 C LEU A 23 -6.993 0.791 6.655 1.00 0.00 C ATOM 377 O LEU A 23 -7.915 0.827 7.470 1.00 0.00 O ATOM 378 CB LEU A 23 -6.528 -1.303 5.295 1.00 0.00 C ATOM 379 CG LEU A 23 -7.020 -2.311 4.233 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.538 -2.307 4.063 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.414 -2.067 2.856 1.00 0.00 C ATOM 0 H LEU A 23 -5.956 0.474 3.622 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.246 -0.027 5.138 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.453 -1.178 5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.684 -1.746 6.278 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.692 -3.276 4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.821 -3.036 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.011 -2.568 5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.867 -1.315 3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.798 -2.807 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.681 -1.068 2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.329 -2.152 2.916 1.00 0.00 H new ATOM 393 N ALA A 24 -5.835 1.413 6.871 1.00 0.00 N ATOM 394 CA ALA A 24 -5.547 2.201 8.070 1.00 0.00 C ATOM 395 C ALA A 24 -6.513 3.387 8.268 1.00 0.00 C ATOM 396 O ALA A 24 -6.869 3.714 9.403 1.00 0.00 O ATOM 397 CB ALA A 24 -4.092 2.671 8.010 1.00 0.00 C ATOM 0 H ALA A 24 -5.059 1.384 6.209 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.699 1.561 8.939 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.863 3.260 8.898 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.431 1.805 7.969 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.944 3.283 7.120 1.00 0.00 H new ATOM 403 N ALA A 25 -6.986 4.002 7.181 1.00 0.00 N ATOM 404 CA ALA A 25 -7.994 5.061 7.230 1.00 0.00 C ATOM 405 C ALA A 25 -9.369 4.578 7.734 1.00 0.00 C ATOM 406 O ALA A 25 -10.050 5.323 8.444 1.00 0.00 O ATOM 407 CB ALA A 25 -8.105 5.709 5.842 1.00 0.00 C ATOM 0 H ALA A 25 -6.677 3.776 6.235 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.664 5.799 7.962 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.854 6.500 5.869 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.141 6.132 5.560 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.399 4.956 5.111 1.00 0.00 H new ATOM 413 N VAL A 26 -9.772 3.336 7.424 1.00 0.00 N ATOM 414 CA VAL A 26 -11.047 2.755 7.915 1.00 0.00 C ATOM 415 C VAL A 26 -10.931 2.338 9.378 1.00 0.00 C ATOM 416 O VAL A 26 -11.851 2.559 10.167 1.00 0.00 O ATOM 417 CB VAL A 26 -11.623 1.608 7.041 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.046 1.603 5.625 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.459 0.177 7.577 1.00 0.00 C ATOM 0 H VAL A 26 -9.233 2.704 6.831 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.778 3.559 7.830 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.685 1.851 7.059 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.482 0.781 5.057 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.279 2.548 5.134 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.964 1.476 5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.903 -0.528 6.874 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.399 -0.048 7.696 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.959 0.090 8.542 1.00 0.00 H new ATOM 429 N LEU A 27 -9.767 1.810 9.767 1.00 0.00 N ATOM 430 CA LEU A 27 -9.412 1.548 11.166 1.00 0.00 C ATOM 431 C LEU A 27 -9.444 2.834 12.011 1.00 0.00 C ATOM 432 O LEU A 27 -9.880 2.808 13.162 1.00 0.00 O ATOM 433 CB LEU A 27 -8.024 0.888 11.187 1.00 0.00 C ATOM 434 CG LEU A 27 -8.015 -0.652 11.131 1.00 0.00 C ATOM 435 CD1 LEU A 27 -8.972 -1.287 10.120 1.00 0.00 C ATOM 436 CD2 LEU A 27 -6.603 -1.099 10.758 1.00 0.00 C ATOM 0 H LEU A 27 -9.033 1.548 9.109 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.146 0.878 11.614 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.449 1.267 10.342 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.506 1.203 12.093 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.347 -0.982 12.115 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.882 -2.372 10.166 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.996 -0.997 10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.721 -0.945 9.116 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.566 -2.187 10.711 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.335 -0.684 9.786 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.898 -0.745 11.510 1.00 0.00 H new ATOM 448 N GLY A 28 -9.072 3.973 11.423 1.00 0.00 N ATOM 449 CA GLY A 28 -9.217 5.304 12.021 1.00 0.00 C ATOM 450 C GLY A 28 -10.661 5.704 12.348 1.00 0.00 C ATOM 451 O GLY A 28 -10.894 6.352 13.371 1.00 0.00 O ATOM 0 H GLY A 28 -8.651 3.997 10.494 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.627 5.342 12.937 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.795 6.042 11.339 1.00 0.00 H new