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) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0354 K(o=-0.035,f=-0.78) 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 0.304 -0.228 1.393 1.00 0.00 N ATOM 259 CA ASN A 16 1.252 -1.246 1.846 1.00 0.00 C ATOM 260 C ASN A 16 2.597 -0.607 2.242 1.00 0.00 C ATOM 261 O ASN A 16 3.137 -0.930 3.300 1.00 0.00 O ATOM 262 CB ASN A 16 1.425 -2.323 0.758 1.00 0.00 C ATOM 263 CG ASN A 16 0.384 -3.428 0.877 1.00 0.00 C ATOM 264 OD1 ASN A 16 -0.818 -3.209 0.840 1.00 0.00 O ATOM 265 ND2 ASN A 16 0.809 -4.661 1.044 1.00 0.00 N ATOM 0 HA ASN A 16 0.855 -1.730 2.739 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.351 -1.859 -0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.423 -2.756 0.832 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.138 -5.423 1.141 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.810 -4.856 1.076 1.00 0.00 H new ATOM 272 N TRP A 17 3.126 0.333 1.450 1.00 0.00 N ATOM 273 CA TRP A 17 4.375 1.043 1.762 1.00 0.00 C ATOM 274 C TRP A 17 4.337 1.770 3.119 1.00 0.00 C ATOM 275 O TRP A 17 5.300 1.673 3.880 1.00 0.00 O ATOM 276 CB TRP A 17 4.749 1.995 0.621 1.00 0.00 C ATOM 277 CG TRP A 17 6.159 2.495 0.688 1.00 0.00 C ATOM 278 CD1 TRP A 17 7.253 1.770 0.361 1.00 0.00 C ATOM 279 CD2 TRP A 17 6.653 3.803 1.116 1.00 0.00 C ATOM 280 NE1 TRP A 17 8.389 2.534 0.554 1.00 0.00 N ATOM 281 CE2 TRP A 17 8.077 3.798 1.011 1.00 0.00 C ATOM 282 CE3 TRP A 17 6.049 4.993 1.582 1.00 0.00 C ATOM 283 CZ2 TRP A 17 8.861 4.913 1.339 1.00 0.00 C ATOM 284 CZ3 TRP A 17 6.828 6.121 1.913 1.00 0.00 C ATOM 285 CH2 TRP A 17 8.229 6.085 1.790 1.00 0.00 C ATOM 0 H TRP A 17 2.699 0.625 0.571 1.00 0.00 H new ATOM 0 HA TRP A 17 5.155 0.287 1.856 1.00 0.00 H new ATOM 0 HB2 TRP A 17 4.600 1.484 -0.330 1.00 0.00 H new ATOM 0 HB3 TRP A 17 4.070 2.848 0.635 1.00 0.00 H new ATOM 0 HD1 TRP A 17 7.241 0.751 0.004 1.00 0.00 H new ATOM 0 HE1 TRP A 17 9.339 2.205 0.380 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.975 5.039 1.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 9.936 4.872 1.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 6.345 7.021 2.264 1.00 0.00 H new ATOM 0 HH2 TRP A 17 8.817 6.955 2.041 1.00 0.00 H new ATOM 296 N PHE A 18 3.220 2.427 3.468 1.00 0.00 N ATOM 297 CA PHE A 18 3.019 3.072 4.779 1.00 0.00 C ATOM 298 C PHE A 18 3.122 2.084 5.955 1.00 0.00 C ATOM 299 O PHE A 18 3.514 2.467 7.061 1.00 0.00 O ATOM 300 CB PHE A 18 1.659 3.789 4.833 1.00 0.00 C ATOM 301 CG PHE A 18 1.609 5.131 4.128 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.348 6.217 4.636 1.00 0.00 C ATOM 303 CD2 PHE A 18 0.788 5.319 3.000 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.282 7.475 4.008 1.00 0.00 C ATOM 305 CE2 PHE A 18 0.729 6.573 2.366 1.00 0.00 C ATOM 306 CZ PHE A 18 1.477 7.650 2.869 1.00 0.00 C ATOM 0 H PHE A 18 2.421 2.528 2.842 1.00 0.00 H new ATOM 0 HA PHE A 18 3.825 3.798 4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.905 3.137 4.393 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.384 3.935 5.878 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.968 6.084 5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.201 4.496 2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.850 8.305 4.401 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.109 6.708 1.492 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.434 8.612 2.381 1.00 0.00 H new ATOM 316 N ASN A 19 2.765 0.811 5.743 1.00 0.00 N ATOM 317 CA ASN A 19 2.922 -0.232 6.758 1.00 0.00 C ATOM 318 C ASN A 19 4.407 -0.620 6.872 1.00 0.00 C ATOM 319 O ASN A 19 4.935 -0.656 7.983 1.00 0.00 O ATOM 320 CB ASN A 19 2.010 -1.436 6.451 1.00 0.00 C ATOM 321 CG ASN A 19 0.574 -1.210 6.900 1.00 0.00 C ATOM 322 OD1 ASN A 19 0.088 -1.839 7.828 1.00 0.00 O ATOM 323 ND2 ASN A 19 -0.157 -0.311 6.278 1.00 0.00 N ATOM 0 H ASN A 19 2.362 0.479 4.867 1.00 0.00 H new ATOM 0 HA ASN A 19 2.606 0.149 7.729 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.025 -1.635 5.379 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.406 -2.323 6.945 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.120 -0.145 6.572 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.239 0.220 5.502 1.00 0.00 H new ATOM 330 N ILE A 20 5.104 -0.842 5.749 1.00 0.00 N ATOM 331 CA ILE A 20 6.544 -1.168 5.720 1.00 0.00 C ATOM 332 C ILE A 20 7.413 -0.084 6.381 1.00 0.00 C ATOM 333 O ILE A 20 8.255 -0.418 7.216 1.00 0.00 O ATOM 334 CB ILE A 20 7.030 -1.488 4.287 1.00 0.00 C ATOM 335 CG1 ILE A 20 6.239 -2.636 3.617 1.00 0.00 C ATOM 336 CG2 ILE A 20 8.532 -1.830 4.269 1.00 0.00 C ATOM 337 CD1 ILE A 20 6.146 -3.948 4.412 1.00 0.00 C ATOM 0 H ILE A 20 4.682 -0.801 4.821 1.00 0.00 H new ATOM 0 HA ILE A 20 6.665 -2.070 6.319 1.00 0.00 H new ATOM 0 HB ILE A 20 6.851 -0.581 3.710 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.227 -2.284 3.417 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.698 -2.851 2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.843 -2.050 3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.103 -0.982 4.647 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.715 -2.700 4.899 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.569 -4.678 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.148 -4.337 4.590 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.654 -3.761 5.367 1.00 0.00 H new ATOM 349 N THR A 21 7.218 1.205 6.070 1.00 0.00 N ATOM 350 CA THR A 21 7.989 2.306 6.692 1.00 0.00 C ATOM 351 C THR A 21 7.847 2.352 8.214 1.00 0.00 C ATOM 352 O THR A 21 8.825 2.635 8.906 1.00 0.00 O ATOM 353 CB THR A 21 7.620 3.691 6.144 1.00 0.00 C ATOM 354 OG1 THR A 21 6.222 3.869 6.097 1.00 0.00 O ATOM 355 CG2 THR A 21 8.186 3.928 4.746 1.00 0.00 C ATOM 0 H THR A 21 6.529 1.519 5.387 1.00 0.00 H new ATOM 0 HA THR A 21 9.022 2.077 6.428 1.00 0.00 H new ATOM 0 HB THR A 21 8.062 4.412 6.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.017 4.761 5.745 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.898 4.921 4.401 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.273 3.855 4.776 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.791 3.177 4.061 1.00 0.00 H new ATOM 363 N ASN A 22 6.664 2.044 8.755 1.00 0.00 N ATOM 364 CA ASN A 22 6.460 1.957 10.201 1.00 0.00 C ATOM 365 C ASN A 22 6.995 0.631 10.793 1.00 0.00 C ATOM 366 O ASN A 22 7.526 0.620 11.904 1.00 0.00 O ATOM 367 CB ASN A 22 4.971 2.191 10.512 1.00 0.00 C ATOM 368 CG ASN A 22 4.746 2.674 11.939 1.00 0.00 C ATOM 369 OD1 ASN A 22 5.502 3.465 12.490 1.00 0.00 O ATOM 370 ND2 ASN A 22 3.682 2.253 12.584 1.00 0.00 N ATOM 0 H ASN A 22 5.827 1.849 8.205 1.00 0.00 H new ATOM 0 HA ASN A 22 7.043 2.738 10.689 1.00 0.00 H new ATOM 0 HB2 ASN A 22 4.568 2.925 9.815 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.419 1.264 10.353 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.495 2.585 13.530 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.043 1.594 12.139 1.00 0.00 H new ATOM 377 N TRP A 23 6.914 -0.478 10.044 1.00 0.00 N ATOM 378 CA TRP A 23 7.455 -1.791 10.429 1.00 0.00 C ATOM 379 C TRP A 23 8.990 -1.825 10.480 1.00 0.00 C ATOM 380 O TRP A 23 9.557 -2.619 11.231 1.00 0.00 O ATOM 381 CB TRP A 23 6.916 -2.877 9.484 1.00 0.00 C ATOM 382 CG TRP A 23 6.993 -4.294 9.980 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.647 -4.710 11.222 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.377 -5.503 9.250 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.783 -6.081 11.309 1.00 0.00 N ATOM 386 CE2 TRP A 23 7.201 -6.625 10.115 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.839 -5.774 7.942 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.444 -7.945 9.704 1.00 0.00 C ATOM 389 CZ3 TRP A 23 8.110 -7.094 7.525 1.00 0.00 C ATOM 390 CH2 TRP A 23 7.908 -8.178 8.399 1.00 0.00 C ATOM 0 H TRP A 23 6.459 -0.488 9.131 1.00 0.00 H new ATOM 0 HA TRP A 23 7.116 -1.989 11.446 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.874 -2.649 9.261 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.464 -2.814 8.544 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.315 -4.066 12.023 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.597 -6.623 12.153 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.987 -4.957 7.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.277 -8.769 10.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 8.476 -7.274 6.525 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.109 -9.186 8.067 1.00 0.00 H new ATOM 401 N LEU A 24 9.679 -0.935 9.753 1.00 0.00 N ATOM 402 CA LEU A 24 11.142 -0.802 9.805 1.00 0.00 C ATOM 403 C LEU A 24 11.636 -0.643 11.255 1.00 0.00 C ATOM 404 O LEU A 24 12.610 -1.286 11.635 1.00 0.00 O ATOM 405 CB LEU A 24 11.617 0.378 8.928 1.00 0.00 C ATOM 406 CG LEU A 24 12.507 -0.047 7.747 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.693 -0.730 6.646 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.196 1.179 7.144 1.00 0.00 C ATOM 0 H LEU A 24 9.234 -0.282 9.108 1.00 0.00 H new ATOM 0 HA LEU A 24 11.575 -1.719 9.405 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.745 0.906 8.542 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.167 1.083 9.551 1.00 0.00 H new ATOM 0 HG LEU A 24 13.244 -0.751 8.133 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.355 -1.016 5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.209 -1.620 7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.934 -0.042 6.274 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.824 0.869 6.309 1.00 0.00 H new ATOM 0 HD22 LEU A 24 12.442 1.883 6.790 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.813 1.660 7.903 1.00 0.00 H new ATOM 420 N TRP A 25 10.932 0.143 12.079 1.00 0.00 N ATOM 421 CA TRP A 25 11.222 0.347 13.506 1.00 0.00 C ATOM 422 C TRP A 25 11.089 -0.920 14.370 1.00 0.00 C ATOM 423 O TRP A 25 11.770 -1.045 15.389 1.00 0.00 O ATOM 424 CB TRP A 25 10.286 1.432 14.058 1.00 0.00 C ATOM 425 CG TRP A 25 10.451 2.788 13.445 1.00 0.00 C ATOM 426 CD1 TRP A 25 9.546 3.422 12.665 1.00 0.00 C ATOM 427 CD2 TRP A 25 11.587 3.698 13.568 1.00 0.00 C ATOM 428 NE1 TRP A 25 10.048 4.653 12.284 1.00 0.00 N ATOM 429 CE2 TRP A 25 11.301 4.877 12.816 1.00 0.00 C ATOM 430 CE3 TRP A 25 12.826 3.648 14.243 1.00 0.00 C ATOM 431 CZ2 TRP A 25 12.202 5.951 12.735 1.00 0.00 C ATOM 432 CZ3 TRP A 25 13.736 4.720 14.170 1.00 0.00 C ATOM 433 CH2 TRP A 25 13.428 5.870 13.419 1.00 0.00 C ATOM 0 H TRP A 25 10.119 0.672 11.762 1.00 0.00 H new ATOM 0 HA TRP A 25 12.269 0.646 13.564 1.00 0.00 H new ATOM 0 HB2 TRP A 25 9.255 1.108 13.913 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.446 1.515 15.133 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.581 3.028 12.383 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.553 5.313 11.684 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.080 2.774 14.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.956 6.828 12.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 14.678 4.659 14.695 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.131 6.688 13.368 1.00 0.00 H new ATOM 444 N TYR A 26 10.204 -1.853 13.998 1.00 0.00 N ATOM 445 CA TYR A 26 10.044 -3.148 14.671 1.00 0.00 C ATOM 446 C TYR A 26 11.226 -4.083 14.360 1.00 0.00 C ATOM 447 O TYR A 26 11.793 -4.692 15.270 1.00 0.00 O ATOM 448 CB TYR A 26 8.709 -3.808 14.274 1.00 0.00 C ATOM 449 CG TYR A 26 7.484 -3.350 15.051 1.00 0.00 C ATOM 450 CD1 TYR A 26 7.260 -1.987 15.343 1.00 0.00 C ATOM 451 CD2 TYR A 26 6.551 -4.313 15.485 1.00 0.00 C ATOM 452 CE1 TYR A 26 6.132 -1.596 16.091 1.00 0.00 C ATOM 453 CE2 TYR A 26 5.418 -3.926 16.227 1.00 0.00 C ATOM 454 CZ TYR A 26 5.208 -2.565 16.539 1.00 0.00 C ATOM 455 OH TYR A 26 4.124 -2.177 17.265 1.00 0.00 O ATOM 0 H TYR A 26 9.570 -1.728 13.209 1.00 0.00 H new ATOM 0 HA TYR A 26 10.031 -2.968 15.746 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.534 -3.620 13.215 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.809 -4.887 14.395 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.957 -1.240 14.991 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.706 -5.355 15.247 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.974 -0.553 16.322 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.709 -4.671 16.558 1.00 0.00 H new ATOM 0 HH TYR A 26 3.586 -2.963 17.495 1.00 0.00 H new ATOM 465 N ILE A 27 11.592 -4.200 13.078 1.00 0.00 N ATOM 466 CA ILE A 27 12.682 -5.075 12.615 1.00 0.00 C ATOM 467 C ILE A 27 14.071 -4.537 13.008 1.00 0.00 C ATOM 468 O ILE A 27 14.920 -5.299 13.482 1.00 0.00 O ATOM 469 CB ILE A 27 12.594 -5.294 11.088 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.200 -5.761 10.615 1.00 0.00 C ATOM 471 CG2 ILE A 27 13.665 -6.302 10.622 1.00 0.00 C ATOM 472 CD1 ILE A 27 10.631 -6.993 11.333 1.00 0.00 C ATOM 0 H ILE A 27 11.137 -3.686 12.324 1.00 0.00 H new ATOM 0 HA ILE A 27 12.557 -6.035 13.116 1.00 0.00 H new ATOM 0 HB ILE A 27 12.775 -4.320 10.633 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.499 -4.935 10.739 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.252 -5.977 9.548 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.587 -6.443 9.544 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.656 -5.920 10.867 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.510 -7.256 11.125 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.650 -7.233 10.922 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.302 -7.840 11.189 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.537 -6.782 12.398 1.00 0.00 H new ATOM 484 N LYS A 28 14.297 -3.232 12.813 1.00 0.00 N ATOM 485 CA LYS A 28 15.548 -2.494 13.083 1.00 0.00 C ATOM 486 C LYS A 28 15.392 -1.506 14.252 1.00 0.00 C ATOM 487 O LYS A 28 14.996 -0.338 14.036 1.00 0.00 O ATOM 488 CB LYS A 28 16.054 -1.813 11.789 1.00 0.00 C ATOM 489 CG LYS A 28 16.488 -2.798 10.688 1.00 0.00 C ATOM 490 CD LYS A 28 17.844 -3.462 10.989 1.00 0.00 C ATOM 491 CE LYS A 28 17.998 -4.808 10.268 1.00 0.00 C ATOM 492 NZ LYS A 28 18.201 -4.658 8.803 1.00 0.00 N ATOM 493 OXT LYS A 28 15.699 -1.912 15.398 1.00 0.00 O ATOM 0 H LYS A 28 13.570 -2.621 12.440 1.00 0.00 H new ATOM 0 HA LYS A 28 16.309 -3.207 13.400 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.265 -1.171 11.397 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.897 -1.167 12.037 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.727 -3.570 10.575 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.549 -2.270 9.737 1.00 0.00 H new ATOM 0 HD2 LYS A 28 18.650 -2.794 10.686 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.943 -3.613 12.064 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.844 -5.348 10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.110 -5.414 10.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.299 -5.598 8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.383 -4.168 8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.063 -4.104 8.627 1.00 0.00 H new