USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 119 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N ASN A 16 -1.321 0.839 2.877 1.00 0.00 N ATOM 259 CA ASN A 16 -0.598 -0.310 3.431 1.00 0.00 C ATOM 260 C ASN A 16 0.924 -0.059 3.485 1.00 0.00 C ATOM 261 O ASN A 16 1.565 -0.360 4.492 1.00 0.00 O ATOM 262 CB ASN A 16 -0.944 -1.552 2.592 1.00 0.00 C ATOM 263 CG ASN A 16 -0.153 -2.773 3.033 1.00 0.00 C ATOM 264 OD1 ASN A 16 -0.380 -3.344 4.090 1.00 0.00 O ATOM 265 ND2 ASN A 16 0.803 -3.211 2.244 1.00 0.00 N ATOM 0 HA ASN A 16 -0.909 -0.471 4.463 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.011 -1.761 2.676 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.741 -1.348 1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.354 -4.026 2.514 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.994 -2.736 1.362 1.00 0.00 H new ATOM 272 N TRP A 17 1.508 0.509 2.426 1.00 0.00 N ATOM 273 CA TRP A 17 2.948 0.774 2.304 1.00 0.00 C ATOM 274 C TRP A 17 3.483 1.674 3.427 1.00 0.00 C ATOM 275 O TRP A 17 4.587 1.442 3.915 1.00 0.00 O ATOM 276 CB TRP A 17 3.261 1.356 0.920 1.00 0.00 C ATOM 277 CG TRP A 17 4.709 1.323 0.541 1.00 0.00 C ATOM 278 CD1 TRP A 17 5.389 0.208 0.188 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.669 2.424 0.461 1.00 0.00 C ATOM 280 NE1 TRP A 17 6.700 0.536 -0.103 1.00 0.00 N ATOM 281 CE2 TRP A 17 6.926 1.889 0.044 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.610 3.817 0.688 1.00 0.00 C ATOM 283 CZ2 TRP A 17 8.064 2.690 -0.140 1.00 0.00 C ATOM 284 CZ3 TRP A 17 6.745 4.633 0.504 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.969 4.073 0.091 1.00 0.00 C ATOM 0 H TRP A 17 0.979 0.806 1.606 1.00 0.00 H new ATOM 0 HA TRP A 17 3.467 -0.179 2.411 1.00 0.00 H new ATOM 0 HB2 TRP A 17 2.691 0.805 0.172 1.00 0.00 H new ATOM 0 HB3 TRP A 17 2.914 2.389 0.888 1.00 0.00 H new ATOM 0 HD1 TRP A 17 4.971 -0.787 0.141 1.00 0.00 H new ATOM 0 HE1 TRP A 17 7.410 -0.137 -0.390 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.680 4.264 1.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 8.999 2.250 -0.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 6.675 5.696 0.681 1.00 0.00 H new ATOM 0 HH2 TRP A 17 8.833 4.705 -0.048 1.00 0.00 H new ATOM 296 N PHE A 18 2.688 2.646 3.893 1.00 0.00 N ATOM 297 CA PHE A 18 3.033 3.507 5.033 1.00 0.00 C ATOM 298 C PHE A 18 3.262 2.692 6.325 1.00 0.00 C ATOM 299 O PHE A 18 4.092 3.049 7.164 1.00 0.00 O ATOM 300 CB PHE A 18 1.918 4.542 5.239 1.00 0.00 C ATOM 301 CG PHE A 18 2.184 5.494 6.391 1.00 0.00 C ATOM 302 CD1 PHE A 18 3.107 6.545 6.234 1.00 0.00 C ATOM 303 CD2 PHE A 18 1.550 5.302 7.636 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.399 7.398 7.313 1.00 0.00 C ATOM 305 CE2 PHE A 18 1.844 6.155 8.716 1.00 0.00 C ATOM 306 CZ PHE A 18 2.769 7.201 8.555 1.00 0.00 C ATOM 0 H PHE A 18 1.778 2.859 3.485 1.00 0.00 H new ATOM 0 HA PHE A 18 3.971 4.014 4.808 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.794 5.119 4.322 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.977 4.021 5.418 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.593 6.697 5.281 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.838 4.499 7.761 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.107 8.204 7.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.359 6.006 9.669 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.996 7.854 9.385 1.00 0.00 H new ATOM 316 N ASN A 19 2.535 1.580 6.490 1.00 0.00 N ATOM 317 CA ASN A 19 2.719 0.657 7.607 1.00 0.00 C ATOM 318 C ASN A 19 4.041 -0.117 7.430 1.00 0.00 C ATOM 319 O ASN A 19 4.848 -0.177 8.355 1.00 0.00 O ATOM 320 CB ASN A 19 1.490 -0.267 7.710 1.00 0.00 C ATOM 321 CG ASN A 19 1.260 -0.754 9.132 1.00 0.00 C ATOM 322 OD1 ASN A 19 2.118 -1.351 9.766 1.00 0.00 O ATOM 323 ND2 ASN A 19 0.091 -0.515 9.686 1.00 0.00 N ATOM 0 H ASN A 19 1.798 1.297 5.845 1.00 0.00 H new ATOM 0 HA ASN A 19 2.796 1.201 8.548 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.605 0.266 7.362 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.625 -1.124 7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.095 -0.827 10.639 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.629 -0.017 9.163 1.00 0.00 H new ATOM 330 N ILE A 20 4.301 -0.643 6.223 1.00 0.00 N ATOM 331 CA ILE A 20 5.538 -1.360 5.859 1.00 0.00 C ATOM 332 C ILE A 20 6.801 -0.513 6.083 1.00 0.00 C ATOM 333 O ILE A 20 7.731 -0.986 6.736 1.00 0.00 O ATOM 334 CB ILE A 20 5.471 -1.911 4.414 1.00 0.00 C ATOM 335 CG1 ILE A 20 4.249 -2.829 4.170 1.00 0.00 C ATOM 336 CG2 ILE A 20 6.762 -2.664 4.039 1.00 0.00 C ATOM 337 CD1 ILE A 20 4.089 -4.007 5.143 1.00 0.00 C ATOM 0 H ILE A 20 3.639 -0.581 5.450 1.00 0.00 H new ATOM 0 HA ILE A 20 5.613 -2.211 6.535 1.00 0.00 H new ATOM 0 HB ILE A 20 5.361 -1.037 3.773 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.346 -2.220 4.216 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.314 -3.226 3.157 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.682 -3.038 3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.613 -1.986 4.111 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.906 -3.501 4.722 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.201 -4.581 4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.967 -4.650 5.084 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.985 -3.628 6.160 1.00 0.00 H new ATOM 349 N THR A 21 6.856 0.734 5.596 1.00 0.00 N ATOM 350 CA THR A 21 8.022 1.627 5.783 1.00 0.00 C ATOM 351 C THR A 21 8.357 1.862 7.259 1.00 0.00 C ATOM 352 O THR A 21 9.535 1.897 7.622 1.00 0.00 O ATOM 353 CB THR A 21 7.852 2.986 5.087 1.00 0.00 C ATOM 354 OG1 THR A 21 6.623 3.585 5.430 1.00 0.00 O ATOM 355 CG2 THR A 21 7.913 2.863 3.566 1.00 0.00 C ATOM 0 H THR A 21 6.098 1.158 5.061 1.00 0.00 H new ATOM 0 HA THR A 21 8.851 1.097 5.314 1.00 0.00 H new ATOM 0 HB THR A 21 8.680 3.606 5.431 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.542 4.449 4.974 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.788 3.848 3.116 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.878 2.450 3.273 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.116 2.203 3.222 1.00 0.00 H new ATOM 363 N ASN A 22 7.347 1.986 8.128 1.00 0.00 N ATOM 364 CA ASN A 22 7.543 2.106 9.573 1.00 0.00 C ATOM 365 C ASN A 22 7.922 0.753 10.215 1.00 0.00 C ATOM 366 O ASN A 22 8.787 0.704 11.088 1.00 0.00 O ATOM 367 CB ASN A 22 6.274 2.702 10.202 1.00 0.00 C ATOM 368 CG ASN A 22 6.469 2.970 11.686 1.00 0.00 C ATOM 369 OD1 ASN A 22 7.184 3.878 12.088 1.00 0.00 O ATOM 370 ND2 ASN A 22 5.851 2.197 12.550 1.00 0.00 N ATOM 0 H ASN A 22 6.367 2.006 7.845 1.00 0.00 H new ATOM 0 HA ASN A 22 8.382 2.775 9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.014 3.630 9.693 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.438 2.017 10.060 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.968 2.355 13.551 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.254 1.439 12.220 1.00 0.00 H new ATOM 377 N TRP A 23 7.309 -0.352 9.778 1.00 0.00 N ATOM 378 CA TRP A 23 7.581 -1.710 10.269 1.00 0.00 C ATOM 379 C TRP A 23 8.999 -2.203 9.944 1.00 0.00 C ATOM 380 O TRP A 23 9.576 -2.950 10.735 1.00 0.00 O ATOM 381 CB TRP A 23 6.528 -2.676 9.714 1.00 0.00 C ATOM 382 CG TRP A 23 6.540 -4.064 10.285 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.573 -4.370 11.603 1.00 0.00 C ATOM 384 CD2 TRP A 23 6.494 -5.345 9.579 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.553 -5.743 11.762 1.00 0.00 N ATOM 386 CE2 TRP A 23 6.489 -6.393 10.547 1.00 0.00 C ATOM 387 CE3 TRP A 23 6.441 -5.730 8.220 1.00 0.00 C ATOM 388 CZ2 TRP A 23 6.429 -7.748 10.192 1.00 0.00 C ATOM 389 CZ3 TRP A 23 6.386 -7.089 7.851 1.00 0.00 C ATOM 390 CH2 TRP A 23 6.377 -8.097 8.832 1.00 0.00 C ATOM 0 H TRP A 23 6.591 -0.328 9.054 1.00 0.00 H new ATOM 0 HA TRP A 23 7.520 -1.678 11.357 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.542 -2.243 9.884 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.663 -2.748 8.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.609 -3.651 12.408 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.582 -6.216 12.665 1.00 0.00 H new ATOM 0 HE3 TRP A 23 6.443 -4.971 7.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.423 -8.513 10.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.350 -7.359 6.806 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.330 -9.136 8.541 1.00 0.00 H new ATOM 401 N LEU A 24 9.601 -1.737 8.840 1.00 0.00 N ATOM 402 CA LEU A 24 10.989 -2.036 8.456 1.00 0.00 C ATOM 403 C LEU A 24 11.985 -1.809 9.611 1.00 0.00 C ATOM 404 O LEU A 24 12.891 -2.619 9.796 1.00 0.00 O ATOM 405 CB LEU A 24 11.410 -1.203 7.220 1.00 0.00 C ATOM 406 CG LEU A 24 11.651 -2.039 5.945 1.00 0.00 C ATOM 407 CD1 LEU A 24 10.374 -2.179 5.117 1.00 0.00 C ATOM 408 CD2 LEU A 24 12.716 -1.384 5.063 1.00 0.00 C ATOM 0 H LEU A 24 9.126 -1.128 8.174 1.00 0.00 H new ATOM 0 HA LEU A 24 11.020 -3.096 8.203 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.637 -0.463 7.015 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.321 -0.655 7.459 1.00 0.00 H new ATOM 0 HG LEU A 24 11.983 -3.024 6.273 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.581 -2.773 4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.606 -2.673 5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.023 -1.191 4.820 1.00 0.00 H new ATOM 0 HD21 LEU A 24 12.871 -1.989 4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 24 12.385 -0.387 4.773 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.652 -1.309 5.617 1.00 0.00 H new ATOM 420 N TRP A 25 11.792 -0.756 10.417 1.00 0.00 N ATOM 421 CA TRP A 25 12.591 -0.459 11.617 1.00 0.00 C ATOM 422 C TRP A 25 12.549 -1.565 12.685 1.00 0.00 C ATOM 423 O TRP A 25 13.553 -1.811 13.355 1.00 0.00 O ATOM 424 CB TRP A 25 12.129 0.869 12.236 1.00 0.00 C ATOM 425 CG TRP A 25 12.929 2.072 11.851 1.00 0.00 C ATOM 426 CD1 TRP A 25 12.700 2.882 10.792 1.00 0.00 C ATOM 427 CD2 TRP A 25 14.090 2.620 12.542 1.00 0.00 C ATOM 428 NE1 TRP A 25 13.640 3.899 10.785 1.00 0.00 N ATOM 429 CE2 TRP A 25 14.516 3.790 11.847 1.00 0.00 C ATOM 430 CE3 TRP A 25 14.820 2.250 13.694 1.00 0.00 C ATOM 431 CZ2 TRP A 25 15.609 4.560 12.276 1.00 0.00 C ATOM 432 CZ3 TRP A 25 15.919 3.014 14.133 1.00 0.00 C ATOM 433 CH2 TRP A 25 16.312 4.167 13.429 1.00 0.00 C ATOM 0 H TRP A 25 11.057 -0.069 10.249 1.00 0.00 H new ATOM 0 HA TRP A 25 13.626 -0.392 11.282 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.090 1.039 11.953 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.152 0.771 13.321 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.910 2.756 10.067 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.680 4.637 10.082 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.531 1.368 14.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 15.906 5.442 11.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 16.463 2.713 15.016 1.00 0.00 H new ATOM 0 HH2 TRP A 25 17.153 4.750 13.774 1.00 0.00 H new ATOM 444 N TYR A 26 11.405 -2.234 12.866 1.00 0.00 N ATOM 445 CA TYR A 26 11.271 -3.366 13.787 1.00 0.00 C ATOM 446 C TYR A 26 12.026 -4.609 13.282 1.00 0.00 C ATOM 447 O TYR A 26 12.664 -5.317 14.064 1.00 0.00 O ATOM 448 CB TYR A 26 9.781 -3.674 14.019 1.00 0.00 C ATOM 449 CG TYR A 26 9.474 -3.996 15.468 1.00 0.00 C ATOM 450 CD1 TYR A 26 9.907 -5.211 16.036 1.00 0.00 C ATOM 451 CD2 TYR A 26 8.809 -3.047 16.266 1.00 0.00 C ATOM 452 CE1 TYR A 26 9.691 -5.470 17.403 1.00 0.00 C ATOM 453 CE2 TYR A 26 8.578 -3.307 17.632 1.00 0.00 C ATOM 454 CZ TYR A 26 9.026 -4.516 18.206 1.00 0.00 C ATOM 455 OH TYR A 26 8.826 -4.750 19.534 1.00 0.00 O ATOM 0 H TYR A 26 10.542 -2.003 12.374 1.00 0.00 H new ATOM 0 HA TYR A 26 11.727 -3.089 14.738 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.183 -2.818 13.706 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.485 -4.516 13.393 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.406 -5.945 15.421 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.475 -2.117 15.831 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.033 -6.397 17.838 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.058 -2.581 18.239 1.00 0.00 H new ATOM 0 HH TYR A 26 8.354 -3.989 19.933 1.00 0.00 H new ATOM 465 N ILE A 27 11.968 -4.868 11.969 1.00 0.00 N ATOM 466 CA ILE A 27 12.634 -6.000 11.302 1.00 0.00 C ATOM 467 C ILE A 27 14.164 -5.818 11.248 1.00 0.00 C ATOM 468 O ILE A 27 14.906 -6.762 11.540 1.00 0.00 O ATOM 469 CB ILE A 27 12.049 -6.203 9.883 1.00 0.00 C ATOM 470 CG1 ILE A 27 10.508 -6.315 9.866 1.00 0.00 C ATOM 471 CG2 ILE A 27 12.648 -7.436 9.180 1.00 0.00 C ATOM 472 CD1 ILE A 27 9.906 -7.489 10.660 1.00 0.00 C ATOM 0 H ILE A 27 11.442 -4.281 11.321 1.00 0.00 H new ATOM 0 HA ILE A 27 12.442 -6.895 11.893 1.00 0.00 H new ATOM 0 HB ILE A 27 12.329 -5.302 9.337 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.092 -5.387 10.258 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.181 -6.398 8.829 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.208 -7.539 8.188 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.727 -7.314 9.088 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.433 -8.329 9.766 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.819 -7.466 10.576 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.281 -8.430 10.258 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.191 -7.403 11.709 1.00 0.00 H new ATOM 484 N LYS A 28 14.635 -4.616 10.883 1.00 0.00 N ATOM 485 CA LYS A 28 16.051 -4.245 10.676 1.00 0.00 C ATOM 486 C LYS A 28 16.471 -3.042 11.538 1.00 0.00 C ATOM 487 O LYS A 28 17.086 -3.279 12.604 1.00 0.00 O ATOM 488 CB LYS A 28 16.317 -4.002 9.171 1.00 0.00 C ATOM 489 CG LYS A 28 16.204 -5.266 8.300 1.00 0.00 C ATOM 490 CD LYS A 28 17.410 -6.215 8.418 1.00 0.00 C ATOM 491 CE LYS A 28 18.463 -5.896 7.347 1.00 0.00 C ATOM 492 NZ LYS A 28 19.643 -6.794 7.448 1.00 0.00 N ATOM 493 OXT LYS A 28 16.223 -1.879 11.144 1.00 0.00 O ATOM 0 H LYS A 28 14.007 -3.830 10.714 1.00 0.00 H new ATOM 0 HA LYS A 28 16.672 -5.078 11.006 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.611 -3.257 8.804 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.315 -3.581 9.053 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.300 -5.807 8.578 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.089 -4.968 7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.854 -6.124 9.409 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.078 -7.248 8.311 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.016 -5.993 6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.785 -4.860 7.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 20.331 -6.547 6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 20.085 -6.683 8.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.340 -7.781 7.323 1.00 0.00 H new