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 K(o=0,f=-0.89) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0266 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 -0.766 0.180 1.926 1.00 0.00 N ATOM 259 CA ASN A 16 -0.169 -1.047 2.458 1.00 0.00 C ATOM 260 C ASN A 16 1.369 -0.956 2.562 1.00 0.00 C ATOM 261 O ASN A 16 1.945 -1.435 3.540 1.00 0.00 O ATOM 262 CB ASN A 16 -0.628 -2.247 1.610 1.00 0.00 C ATOM 263 CG ASN A 16 -0.617 -3.536 2.418 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.597 -3.903 3.049 1.00 0.00 O ATOM 265 ND2 ASN A 16 0.476 -4.264 2.443 1.00 0.00 N ATOM 0 HA ASN A 16 -0.519 -1.189 3.480 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.633 -2.063 1.230 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.025 -2.353 0.744 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.502 -5.127 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.299 -3.966 1.920 1.00 0.00 H new ATOM 272 N TRP A 17 2.042 -0.314 1.596 1.00 0.00 N ATOM 273 CA TRP A 17 3.493 -0.072 1.643 1.00 0.00 C ATOM 274 C TRP A 17 3.902 0.775 2.856 1.00 0.00 C ATOM 275 O TRP A 17 4.863 0.425 3.539 1.00 0.00 O ATOM 276 CB TRP A 17 3.987 0.575 0.340 1.00 0.00 C ATOM 277 CG TRP A 17 5.465 0.849 0.290 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.438 -0.080 0.441 1.00 0.00 C ATOM 279 CD2 TRP A 17 6.160 2.126 0.112 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.679 0.522 0.350 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.567 1.880 0.149 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.754 3.468 -0.075 1.00 0.00 C ATOM 283 CZ2 TRP A 17 8.519 2.901 0.002 1.00 0.00 C ATOM 284 CZ3 TRP A 17 6.702 4.502 -0.222 1.00 0.00 C ATOM 285 CH2 TRP A 17 8.080 4.222 -0.187 1.00 0.00 C ATOM 0 H TRP A 17 1.594 0.054 0.757 1.00 0.00 H new ATOM 0 HA TRP A 17 3.972 -1.045 1.751 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.724 -0.076 -0.494 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.453 1.514 0.192 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.270 -1.134 0.608 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.566 0.023 0.423 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.701 3.705 -0.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 9.574 2.674 0.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 6.366 5.519 -0.363 1.00 0.00 H new ATOM 0 HH2 TRP A 17 8.798 5.020 -0.305 1.00 0.00 H new ATOM 296 N PHE A 18 3.145 1.834 3.175 1.00 0.00 N ATOM 297 CA PHE A 18 3.403 2.735 4.311 1.00 0.00 C ATOM 298 C PHE A 18 3.573 1.988 5.649 1.00 0.00 C ATOM 299 O PHE A 18 4.432 2.346 6.461 1.00 0.00 O ATOM 300 CB PHE A 18 2.290 3.798 4.400 1.00 0.00 C ATOM 301 CG PHE A 18 2.794 5.224 4.550 1.00 0.00 C ATOM 302 CD1 PHE A 18 3.523 5.609 5.694 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.533 6.175 3.543 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.993 6.929 5.824 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.997 7.496 3.676 1.00 0.00 C ATOM 306 CZ PHE A 18 3.729 7.873 4.815 1.00 0.00 C ATOM 0 H PHE A 18 2.317 2.095 2.639 1.00 0.00 H new ATOM 0 HA PHE A 18 4.357 3.228 4.124 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.673 3.736 3.504 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.646 3.562 5.247 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.721 4.888 6.473 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.974 5.888 2.665 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.557 7.217 6.699 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.791 8.221 2.903 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.088 8.886 4.916 1.00 0.00 H new ATOM 316 N ASN A 19 2.789 0.925 5.875 1.00 0.00 N ATOM 317 CA ASN A 19 2.915 0.065 7.058 1.00 0.00 C ATOM 318 C ASN A 19 4.294 -0.615 7.115 1.00 0.00 C ATOM 319 O ASN A 19 4.943 -0.583 8.158 1.00 0.00 O ATOM 320 CB ASN A 19 1.785 -0.985 7.088 1.00 0.00 C ATOM 321 CG ASN A 19 0.421 -0.424 7.465 1.00 0.00 C ATOM 322 OD1 ASN A 19 0.280 0.628 8.072 1.00 0.00 O ATOM 323 ND2 ASN A 19 -0.637 -1.137 7.151 1.00 0.00 N ATOM 0 H ASN A 19 2.046 0.637 5.238 1.00 0.00 H new ATOM 0 HA ASN A 19 2.823 0.697 7.941 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.714 -1.454 6.107 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.051 -1.769 7.797 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.567 -0.812 7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.528 -2.016 6.645 1.00 0.00 H new ATOM 330 N ILE A 20 4.767 -1.189 6.002 1.00 0.00 N ATOM 331 CA ILE A 20 6.108 -1.790 5.887 1.00 0.00 C ATOM 332 C ILE A 20 7.211 -0.753 6.143 1.00 0.00 C ATOM 333 O ILE A 20 8.157 -1.040 6.878 1.00 0.00 O ATOM 334 CB ILE A 20 6.300 -2.494 4.522 1.00 0.00 C ATOM 335 CG1 ILE A 20 5.203 -3.543 4.230 1.00 0.00 C ATOM 336 CG2 ILE A 20 7.692 -3.147 4.422 1.00 0.00 C ATOM 337 CD1 ILE A 20 5.010 -4.624 5.304 1.00 0.00 C ATOM 0 H ILE A 20 4.223 -1.252 5.141 1.00 0.00 H new ATOM 0 HA ILE A 20 6.190 -2.553 6.661 1.00 0.00 H new ATOM 0 HB ILE A 20 6.216 -1.714 3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.256 -3.022 4.092 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.438 -4.034 3.285 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.797 -3.633 3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.461 -2.382 4.529 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.804 -3.888 5.214 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.217 -5.305 4.996 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.938 -5.181 5.430 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.738 -4.154 6.249 1.00 0.00 H new ATOM 349 N THR A 21 7.080 0.465 5.602 1.00 0.00 N ATOM 350 CA THR A 21 8.056 1.554 5.806 1.00 0.00 C ATOM 351 C THR A 21 8.247 1.883 7.293 1.00 0.00 C ATOM 352 O THR A 21 9.373 2.121 7.735 1.00 0.00 O ATOM 353 CB THR A 21 7.686 2.843 5.042 1.00 0.00 C ATOM 354 OG1 THR A 21 6.881 2.599 3.908 1.00 0.00 O ATOM 355 CG2 THR A 21 8.936 3.545 4.516 1.00 0.00 C ATOM 0 H THR A 21 6.294 0.728 5.008 1.00 0.00 H new ATOM 0 HA THR A 21 8.995 1.177 5.400 1.00 0.00 H new ATOM 0 HB THR A 21 7.144 3.451 5.766 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.676 3.448 3.464 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.647 4.450 3.982 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.584 3.808 5.352 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.470 2.878 3.839 1.00 0.00 H new ATOM 363 N ASN A 22 7.166 1.865 8.084 1.00 0.00 N ATOM 364 CA ASN A 22 7.216 2.055 9.538 1.00 0.00 C ATOM 365 C ASN A 22 7.705 0.785 10.270 1.00 0.00 C ATOM 366 O ASN A 22 8.507 0.876 11.201 1.00 0.00 O ATOM 367 CB ASN A 22 5.823 2.491 10.026 1.00 0.00 C ATOM 368 CG ASN A 22 5.823 2.830 11.510 1.00 0.00 C ATOM 369 OD1 ASN A 22 6.575 3.672 11.982 1.00 0.00 O ATOM 370 ND2 ASN A 22 4.979 2.200 12.297 1.00 0.00 N ATOM 0 H ASN A 22 6.222 1.716 7.727 1.00 0.00 H new ATOM 0 HA ASN A 22 7.942 2.834 9.771 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.493 3.359 9.455 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.105 1.693 9.836 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.954 2.414 13.294 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.349 1.497 11.911 1.00 0.00 H new ATOM 377 N TRP A 23 7.260 -0.403 9.843 1.00 0.00 N ATOM 378 CA TRP A 23 7.647 -1.698 10.424 1.00 0.00 C ATOM 379 C TRP A 23 9.151 -1.988 10.316 1.00 0.00 C ATOM 380 O TRP A 23 9.703 -2.652 11.191 1.00 0.00 O ATOM 381 CB TRP A 23 6.821 -2.825 9.793 1.00 0.00 C ATOM 382 CG TRP A 23 6.863 -4.150 10.502 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.659 -4.334 11.828 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.081 -5.484 9.942 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.740 -5.681 12.128 1.00 0.00 N ATOM 386 CE2 TRP A 23 6.971 -6.437 11.000 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.338 -5.991 8.649 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.095 -7.819 10.787 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.479 -7.377 8.425 1.00 0.00 C ATOM 390 CH2 TRP A 23 7.358 -8.290 9.489 1.00 0.00 C ATOM 0 H TRP A 23 6.606 -0.495 9.066 1.00 0.00 H new ATOM 0 HA TRP A 23 7.431 -1.645 11.491 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.782 -2.499 9.736 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.166 -2.972 8.770 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.463 -3.548 12.542 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.641 -6.067 13.067 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.428 -5.307 7.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.990 -8.511 11.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 7.682 -7.740 7.428 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.467 -9.349 9.309 1.00 0.00 H new ATOM 401 N LEU A 24 9.835 -1.441 9.306 1.00 0.00 N ATOM 402 CA LEU A 24 11.295 -1.545 9.139 1.00 0.00 C ATOM 403 C LEU A 24 12.044 -1.132 10.426 1.00 0.00 C ATOM 404 O LEU A 24 12.915 -1.861 10.895 1.00 0.00 O ATOM 405 CB LEU A 24 11.751 -0.692 7.936 1.00 0.00 C ATOM 406 CG LEU A 24 12.325 -1.524 6.771 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.222 -2.236 5.989 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.091 -0.621 5.804 1.00 0.00 C ATOM 0 H LEU A 24 9.384 -0.903 8.566 1.00 0.00 H new ATOM 0 HA LEU A 24 11.542 -2.588 8.943 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.904 -0.109 7.573 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.507 0.019 8.271 1.00 0.00 H new ATOM 0 HG LEU A 24 12.990 -2.269 7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.666 -2.812 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.679 -2.907 6.655 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.534 -1.498 5.577 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.491 -1.220 4.986 1.00 0.00 H new ATOM 0 HD22 LEU A 24 12.418 0.137 5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.911 -0.135 6.332 1.00 0.00 H new ATOM 420 N TRP A 25 11.654 -0.002 11.024 1.00 0.00 N ATOM 421 CA TRP A 25 12.181 0.486 12.311 1.00 0.00 C ATOM 422 C TRP A 25 11.902 -0.469 13.490 1.00 0.00 C ATOM 423 O TRP A 25 12.670 -0.496 14.450 1.00 0.00 O ATOM 424 CB TRP A 25 11.627 1.887 12.606 1.00 0.00 C ATOM 425 CG TRP A 25 12.627 3.001 12.477 1.00 0.00 C ATOM 426 CD1 TRP A 25 12.630 3.954 11.517 1.00 0.00 C ATOM 427 CD2 TRP A 25 13.776 3.283 13.334 1.00 0.00 C ATOM 428 NE1 TRP A 25 13.700 4.807 11.721 1.00 0.00 N ATOM 429 CE2 TRP A 25 14.442 4.437 12.825 1.00 0.00 C ATOM 430 CE3 TRP A 25 14.327 2.681 14.488 1.00 0.00 C ATOM 431 CZ2 TRP A 25 15.595 4.967 13.427 1.00 0.00 C ATOM 432 CZ3 TRP A 25 15.484 3.202 15.099 1.00 0.00 C ATOM 433 CH2 TRP A 25 16.119 4.341 14.571 1.00 0.00 C ATOM 0 H TRP A 25 10.948 0.615 10.622 1.00 0.00 H new ATOM 0 HA TRP A 25 13.265 0.531 12.211 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.796 2.084 11.929 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.222 1.896 13.618 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.910 4.036 10.716 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.914 5.610 11.129 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.853 1.807 14.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.073 5.844 13.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 15.887 2.724 15.979 1.00 0.00 H new ATOM 0 HH2 TRP A 25 17.007 4.733 15.044 1.00 0.00 H new ATOM 444 N TYR A 26 10.816 -1.239 13.436 1.00 0.00 N ATOM 445 CA TYR A 26 10.498 -2.261 14.438 1.00 0.00 C ATOM 446 C TYR A 26 11.415 -3.498 14.325 1.00 0.00 C ATOM 447 O TYR A 26 11.833 -4.052 15.342 1.00 0.00 O ATOM 448 CB TYR A 26 9.015 -2.652 14.348 1.00 0.00 C ATOM 449 CG TYR A 26 8.386 -2.819 15.718 1.00 0.00 C ATOM 450 CD1 TYR A 26 7.880 -1.686 16.384 1.00 0.00 C ATOM 451 CD2 TYR A 26 8.370 -4.076 16.353 1.00 0.00 C ATOM 452 CE1 TYR A 26 7.358 -1.806 17.685 1.00 0.00 C ATOM 453 CE2 TYR A 26 7.850 -4.200 17.656 1.00 0.00 C ATOM 454 CZ TYR A 26 7.346 -3.062 18.329 1.00 0.00 C ATOM 455 OH TYR A 26 6.861 -3.165 19.597 1.00 0.00 O ATOM 0 H TYR A 26 10.124 -1.172 12.689 1.00 0.00 H new ATOM 0 HA TYR A 26 10.684 -1.829 15.421 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.472 -1.888 13.791 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.919 -3.583 13.789 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.893 -0.723 15.895 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.756 -4.945 15.841 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.966 -0.936 18.191 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.836 -5.164 18.142 1.00 0.00 H new ATOM 0 HH TYR A 26 6.922 -4.096 19.896 1.00 0.00 H new ATOM 465 N ILE A 27 11.740 -3.923 13.096 1.00 0.00 N ATOM 466 CA ILE A 27 12.615 -5.078 12.824 1.00 0.00 C ATOM 467 C ILE A 27 14.094 -4.776 13.131 1.00 0.00 C ATOM 468 O ILE A 27 14.738 -5.556 13.839 1.00 0.00 O ATOM 469 CB ILE A 27 12.471 -5.534 11.350 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.034 -5.942 10.969 1.00 0.00 C ATOM 471 CG2 ILE A 27 13.429 -6.692 11.002 1.00 0.00 C ATOM 472 CD1 ILE A 27 10.397 -7.035 11.840 1.00 0.00 C ATOM 0 H ILE A 27 11.399 -3.469 12.249 1.00 0.00 H new ATOM 0 HA ILE A 27 12.294 -5.880 13.488 1.00 0.00 H new ATOM 0 HB ILE A 27 12.738 -4.653 10.766 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.401 -5.055 11.011 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.036 -6.283 9.934 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.291 -6.977 9.959 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.459 -6.371 11.158 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.214 -7.547 11.643 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.388 -7.243 11.483 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.997 -7.943 11.781 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.353 -6.696 12.875 1.00 0.00 H new ATOM 484 N LYS A 28 14.637 -3.672 12.594 1.00 0.00 N ATOM 485 CA LYS A 28 16.058 -3.283 12.736 1.00 0.00 C ATOM 486 C LYS A 28 16.337 -2.601 14.088 1.00 0.00 C ATOM 487 O LYS A 28 17.009 -3.226 14.940 1.00 0.00 O ATOM 488 CB LYS A 28 16.525 -2.401 11.558 1.00 0.00 C ATOM 489 CG LYS A 28 16.784 -3.140 10.227 1.00 0.00 C ATOM 490 CD LYS A 28 15.501 -3.498 9.461 1.00 0.00 C ATOM 491 CE LYS A 28 15.742 -3.897 7.998 1.00 0.00 C ATOM 492 NZ LYS A 28 16.176 -5.311 7.839 1.00 0.00 N ATOM 493 OXT LYS A 28 15.916 -1.439 14.288 1.00 0.00 O ATOM 0 H LYS A 28 14.095 -3.010 12.038 1.00 0.00 H new ATOM 0 HA LYS A 28 16.642 -4.203 12.713 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.773 -1.632 11.384 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.442 -1.890 11.852 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.414 -2.517 9.592 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.342 -4.054 10.431 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.000 -4.319 9.974 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.823 -2.645 9.488 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.825 -3.739 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.500 -3.241 7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.322 -5.518 6.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.066 -5.461 8.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.444 -5.944 8.220 1.00 0.00 H new