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= -0.0106 X(o=-0.011,f=-0.5) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0244 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 1.376 -1.387 0.495 1.00 0.00 N ATOM 259 CA ASN A 16 2.515 -2.267 0.766 1.00 0.00 C ATOM 260 C ASN A 16 3.705 -1.462 1.331 1.00 0.00 C ATOM 261 O ASN A 16 4.257 -1.821 2.372 1.00 0.00 O ATOM 262 CB ASN A 16 2.871 -3.026 -0.526 1.00 0.00 C ATOM 263 CG ASN A 16 3.920 -4.108 -0.300 1.00 0.00 C ATOM 264 OD1 ASN A 16 5.079 -3.841 -0.019 1.00 0.00 O ATOM 265 ND2 ASN A 16 3.558 -5.365 -0.432 1.00 0.00 N ATOM 0 HA ASN A 16 2.254 -2.999 1.531 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.969 -3.480 -0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.239 -2.318 -1.269 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.243 -6.109 -0.300 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.592 -5.596 -0.666 1.00 0.00 H new ATOM 272 N TRP A 17 4.059 -0.341 0.689 1.00 0.00 N ATOM 273 CA TRP A 17 5.098 0.576 1.173 1.00 0.00 C ATOM 274 C TRP A 17 4.783 1.142 2.567 1.00 0.00 C ATOM 275 O TRP A 17 5.643 1.089 3.444 1.00 0.00 O ATOM 276 CB TRP A 17 5.329 1.704 0.160 1.00 0.00 C ATOM 277 CG TRP A 17 6.323 2.735 0.604 1.00 0.00 C ATOM 278 CD1 TRP A 17 7.669 2.601 0.551 1.00 0.00 C ATOM 279 CD2 TRP A 17 6.073 4.032 1.229 1.00 0.00 C ATOM 280 NE1 TRP A 17 8.267 3.730 1.079 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.331 4.639 1.523 1.00 0.00 C ATOM 282 CE3 TRP A 17 4.912 4.755 1.591 1.00 0.00 C ATOM 283 CZ2 TRP A 17 7.437 5.898 2.134 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.007 6.019 2.209 1.00 0.00 C ATOM 285 CH2 TRP A 17 6.265 6.590 2.480 1.00 0.00 C ATOM 0 H TRP A 17 3.629 -0.043 -0.187 1.00 0.00 H new ATOM 0 HA TRP A 17 6.017 -0.002 1.274 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.669 1.269 -0.780 1.00 0.00 H new ATOM 0 HB3 TRP A 17 4.378 2.196 -0.042 1.00 0.00 H new ATOM 0 HD1 TRP A 17 8.195 1.744 0.157 1.00 0.00 H new ATOM 0 HE1 TRP A 17 9.276 3.873 1.133 1.00 0.00 H new ATOM 0 HE3 TRP A 17 3.938 4.333 1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 8.407 6.329 2.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 4.107 6.553 2.477 1.00 0.00 H new ATOM 0 HH2 TRP A 17 6.329 7.559 2.953 1.00 0.00 H new ATOM 296 N PHE A 18 3.555 1.626 2.799 1.00 0.00 N ATOM 297 CA PHE A 18 3.126 2.208 4.080 1.00 0.00 C ATOM 298 C PHE A 18 3.343 1.259 5.273 1.00 0.00 C ATOM 299 O PHE A 18 3.729 1.695 6.362 1.00 0.00 O ATOM 300 CB PHE A 18 1.665 2.673 3.980 1.00 0.00 C ATOM 301 CG PHE A 18 1.196 3.505 5.162 1.00 0.00 C ATOM 302 CD1 PHE A 18 1.825 4.733 5.452 1.00 0.00 C ATOM 303 CD2 PHE A 18 0.129 3.065 5.970 1.00 0.00 C ATOM 304 CE1 PHE A 18 1.397 5.509 6.544 1.00 0.00 C ATOM 305 CE2 PHE A 18 -0.305 3.846 7.057 1.00 0.00 C ATOM 306 CZ PHE A 18 0.331 5.068 7.346 1.00 0.00 C ATOM 0 H PHE A 18 2.820 1.625 2.092 1.00 0.00 H new ATOM 0 HA PHE A 18 3.759 3.074 4.277 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.542 3.256 3.067 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.022 1.798 3.888 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.639 5.079 4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.357 2.125 5.754 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.888 6.445 6.766 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.127 3.507 7.670 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.000 5.665 8.183 1.00 0.00 H new ATOM 316 N ASN A 19 3.141 -0.051 5.068 1.00 0.00 N ATOM 317 CA ASN A 19 3.411 -1.075 6.077 1.00 0.00 C ATOM 318 C ASN A 19 4.902 -1.078 6.472 1.00 0.00 C ATOM 319 O ASN A 19 5.212 -1.061 7.663 1.00 0.00 O ATOM 320 CB ASN A 19 2.951 -2.444 5.547 1.00 0.00 C ATOM 321 CG ASN A 19 3.193 -3.557 6.556 1.00 0.00 C ATOM 322 OD1 ASN A 19 4.259 -4.151 6.618 1.00 0.00 O ATOM 323 ND2 ASN A 19 2.217 -3.881 7.374 1.00 0.00 N ATOM 0 H ASN A 19 2.783 -0.428 4.190 1.00 0.00 H new ATOM 0 HA ASN A 19 2.848 -0.852 6.983 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.890 -2.400 5.303 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.481 -2.671 4.622 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.351 -4.626 8.058 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.326 -3.387 7.325 1.00 0.00 H new ATOM 330 N ILE A 20 5.821 -1.040 5.497 1.00 0.00 N ATOM 331 CA ILE A 20 7.275 -0.955 5.721 1.00 0.00 C ATOM 332 C ILE A 20 7.667 0.324 6.477 1.00 0.00 C ATOM 333 O ILE A 20 8.434 0.243 7.438 1.00 0.00 O ATOM 334 CB ILE A 20 8.066 -1.091 4.399 1.00 0.00 C ATOM 335 CG1 ILE A 20 7.710 -2.374 3.613 1.00 0.00 C ATOM 336 CG2 ILE A 20 9.585 -1.037 4.648 1.00 0.00 C ATOM 337 CD1 ILE A 20 7.886 -3.697 4.372 1.00 0.00 C ATOM 0 H ILE A 20 5.571 -1.068 4.509 1.00 0.00 H new ATOM 0 HA ILE A 20 7.546 -1.800 6.354 1.00 0.00 H new ATOM 0 HB ILE A 20 7.771 -0.239 3.786 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.673 -2.300 3.286 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.326 -2.409 2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.113 -1.135 3.699 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.844 -0.085 5.111 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.874 -1.853 5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.607 -4.528 3.724 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.927 -3.807 4.675 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.249 -3.697 5.256 1.00 0.00 H new ATOM 349 N THR A 21 7.125 1.493 6.104 1.00 0.00 N ATOM 350 CA THR A 21 7.406 2.772 6.792 1.00 0.00 C ATOM 351 C THR A 21 7.085 2.696 8.289 1.00 0.00 C ATOM 352 O THR A 21 7.836 3.222 9.112 1.00 0.00 O ATOM 353 CB THR A 21 6.663 3.981 6.183 1.00 0.00 C ATOM 354 OG1 THR A 21 6.124 3.711 4.910 1.00 0.00 O ATOM 355 CG2 THR A 21 7.608 5.167 5.991 1.00 0.00 C ATOM 0 H THR A 21 6.480 1.583 5.319 1.00 0.00 H new ATOM 0 HA THR A 21 8.475 2.931 6.650 1.00 0.00 H new ATOM 0 HB THR A 21 5.864 4.202 6.891 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.665 4.509 4.573 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.058 6.004 5.561 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.022 5.462 6.955 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.418 4.882 5.320 1.00 0.00 H new ATOM 363 N ASN A 22 5.988 2.023 8.657 1.00 0.00 N ATOM 364 CA ASN A 22 5.610 1.775 10.049 1.00 0.00 C ATOM 365 C ASN A 22 6.484 0.674 10.688 1.00 0.00 C ATOM 366 O ASN A 22 6.933 0.830 11.823 1.00 0.00 O ATOM 367 CB ASN A 22 4.115 1.417 10.100 1.00 0.00 C ATOM 368 CG ASN A 22 3.658 1.124 11.520 1.00 0.00 C ATOM 369 OD1 ASN A 22 3.385 2.018 12.310 1.00 0.00 O ATOM 370 ND2 ASN A 22 3.571 -0.133 11.899 1.00 0.00 N ATOM 0 H ASN A 22 5.330 1.630 7.984 1.00 0.00 H new ATOM 0 HA ASN A 22 5.782 2.678 10.635 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.529 2.240 9.691 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.927 0.548 9.470 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.277 -0.360 12.849 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.798 -0.880 11.243 1.00 0.00 H new ATOM 377 N TRP A 23 6.752 -0.427 9.975 1.00 0.00 N ATOM 378 CA TRP A 23 7.541 -1.568 10.466 1.00 0.00 C ATOM 379 C TRP A 23 8.966 -1.184 10.889 1.00 0.00 C ATOM 380 O TRP A 23 9.509 -1.792 11.810 1.00 0.00 O ATOM 381 CB TRP A 23 7.566 -2.689 9.417 1.00 0.00 C ATOM 382 CG TRP A 23 8.111 -4.015 9.873 1.00 0.00 C ATOM 383 CD1 TRP A 23 7.875 -4.593 11.075 1.00 0.00 C ATOM 384 CD2 TRP A 23 8.960 -4.956 9.142 1.00 0.00 C ATOM 385 NE1 TRP A 23 8.524 -5.811 11.145 1.00 0.00 N ATOM 386 CE2 TRP A 23 9.196 -6.092 9.975 1.00 0.00 C ATOM 387 CE3 TRP A 23 9.550 -4.976 7.858 1.00 0.00 C ATOM 388 CZ2 TRP A 23 9.970 -7.187 9.561 1.00 0.00 C ATOM 389 CZ3 TRP A 23 10.333 -6.068 7.431 1.00 0.00 C ATOM 390 CH2 TRP A 23 10.544 -7.171 8.279 1.00 0.00 C ATOM 0 H TRP A 23 6.420 -0.554 9.019 1.00 0.00 H new ATOM 0 HA TRP A 23 7.045 -1.927 11.367 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.549 -2.843 9.056 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.158 -2.349 8.567 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.270 -4.166 11.861 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.508 -6.425 11.960 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.398 -4.140 7.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 10.122 -8.030 10.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.774 -6.058 6.445 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.146 -8.003 7.945 1.00 0.00 H new ATOM 401 N LEU A 24 9.545 -0.134 10.293 1.00 0.00 N ATOM 402 CA LEU A 24 10.857 0.416 10.664 1.00 0.00 C ATOM 403 C LEU A 24 10.980 0.699 12.179 1.00 0.00 C ATOM 404 O LEU A 24 12.038 0.461 12.766 1.00 0.00 O ATOM 405 CB LEU A 24 11.144 1.691 9.833 1.00 0.00 C ATOM 406 CG LEU A 24 12.248 1.580 8.765 1.00 0.00 C ATOM 407 CD1 LEU A 24 13.589 1.127 9.346 1.00 0.00 C ATOM 408 CD2 LEU A 24 11.853 0.655 7.614 1.00 0.00 C ATOM 0 H LEU A 24 9.105 0.369 9.522 1.00 0.00 H new ATOM 0 HA LEU A 24 11.608 -0.340 10.436 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.220 1.992 9.339 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.413 2.493 10.520 1.00 0.00 H new ATOM 0 HG LEU A 24 12.368 2.591 8.375 1.00 0.00 H new ATOM 0 HD11 LEU A 24 14.329 1.066 8.548 1.00 0.00 H new ATOM 0 HD12 LEU A 24 13.922 1.845 10.096 1.00 0.00 H new ATOM 0 HD13 LEU A 24 13.473 0.147 9.808 1.00 0.00 H new ATOM 0 HD21 LEU A 24 12.665 0.611 6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 24 11.658 -0.345 8.001 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.955 1.039 7.131 1.00 0.00 H new ATOM 420 N TRP A 25 9.898 1.151 12.828 1.00 0.00 N ATOM 421 CA TRP A 25 9.841 1.360 14.284 1.00 0.00 C ATOM 422 C TRP A 25 9.976 0.056 15.088 1.00 0.00 C ATOM 423 O TRP A 25 10.564 0.054 16.171 1.00 0.00 O ATOM 424 CB TRP A 25 8.536 2.084 14.668 1.00 0.00 C ATOM 425 CG TRP A 25 8.684 3.550 14.917 1.00 0.00 C ATOM 426 CD1 TRP A 25 8.111 4.548 14.207 1.00 0.00 C ATOM 427 CD2 TRP A 25 9.457 4.195 15.974 1.00 0.00 C ATOM 428 NE1 TRP A 25 8.479 5.767 14.751 1.00 0.00 N ATOM 429 CE2 TRP A 25 9.311 5.607 15.840 1.00 0.00 C ATOM 430 CE3 TRP A 25 10.267 3.725 17.030 1.00 0.00 C ATOM 431 CZ2 TRP A 25 9.942 6.510 16.711 1.00 0.00 C ATOM 432 CZ3 TRP A 25 10.907 4.620 17.908 1.00 0.00 C ATOM 433 CH2 TRP A 25 10.747 6.009 17.751 1.00 0.00 C ATOM 0 H TRP A 25 9.027 1.385 12.352 1.00 0.00 H new ATOM 0 HA TRP A 25 10.699 1.980 14.543 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.807 1.937 13.871 1.00 0.00 H new ATOM 0 HB3 TRP A 25 8.128 1.617 15.564 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.467 4.415 13.350 1.00 0.00 H new ATOM 0 HE1 TRP A 25 8.173 6.671 14.391 1.00 0.00 H new ATOM 0 HE3 TRP A 25 10.398 2.662 17.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.811 7.575 16.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 11.525 4.238 18.707 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.241 6.690 18.428 1.00 0.00 H new ATOM 444 N TYR A 26 9.447 -1.055 14.568 1.00 0.00 N ATOM 445 CA TYR A 26 9.526 -2.388 15.173 1.00 0.00 C ATOM 446 C TYR A 26 10.934 -3.005 15.070 1.00 0.00 C ATOM 447 O TYR A 26 11.380 -3.679 16.002 1.00 0.00 O ATOM 448 CB TYR A 26 8.482 -3.302 14.510 1.00 0.00 C ATOM 449 CG TYR A 26 7.801 -4.250 15.475 1.00 0.00 C ATOM 450 CD1 TYR A 26 6.647 -3.822 16.161 1.00 0.00 C ATOM 451 CD2 TYR A 26 8.310 -5.545 15.694 1.00 0.00 C ATOM 452 CE1 TYR A 26 5.991 -4.692 17.053 1.00 0.00 C ATOM 453 CE2 TYR A 26 7.657 -6.418 16.586 1.00 0.00 C ATOM 454 CZ TYR A 26 6.491 -5.995 17.265 1.00 0.00 C ATOM 455 OH TYR A 26 5.844 -6.835 18.121 1.00 0.00 O ATOM 0 H TYR A 26 8.935 -1.052 13.686 1.00 0.00 H new ATOM 0 HA TYR A 26 9.314 -2.288 16.238 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.725 -2.684 14.027 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.967 -3.883 13.725 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.265 -2.824 16.002 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.202 -5.869 15.178 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.105 -4.362 17.575 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.047 -7.411 16.751 1.00 0.00 H new ATOM 0 HH TYR A 26 6.315 -7.694 18.155 1.00 0.00 H new ATOM 465 N ILE A 27 11.646 -2.762 13.960 1.00 0.00 N ATOM 466 CA ILE A 27 13.040 -3.203 13.742 1.00 0.00 C ATOM 467 C ILE A 27 13.989 -2.588 14.786 1.00 0.00 C ATOM 468 O ILE A 27 14.778 -3.309 15.408 1.00 0.00 O ATOM 469 CB ILE A 27 13.515 -2.866 12.308 1.00 0.00 C ATOM 470 CG1 ILE A 27 12.611 -3.446 11.199 1.00 0.00 C ATOM 471 CG2 ILE A 27 14.968 -3.325 12.079 1.00 0.00 C ATOM 472 CD1 ILE A 27 12.438 -4.971 11.211 1.00 0.00 C ATOM 0 H ILE A 27 11.265 -2.243 13.169 1.00 0.00 H new ATOM 0 HA ILE A 27 13.063 -4.286 13.861 1.00 0.00 H new ATOM 0 HB ILE A 27 13.453 -1.780 12.235 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.626 -2.986 11.281 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.020 -3.153 10.232 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.273 -3.074 11.063 1.00 0.00 H new ATOM 0 HG22 ILE A 27 15.625 -2.822 12.789 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.036 -4.403 12.223 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.785 -5.270 10.391 1.00 0.00 H new ATOM 0 HD12 ILE A 27 13.411 -5.448 11.093 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.995 -5.280 12.158 1.00 0.00 H new ATOM 484 N LYS A 28 13.868 -1.269 15.005 1.00 0.00 N ATOM 485 CA LYS A 28 14.639 -0.451 15.965 1.00 0.00 C ATOM 486 C LYS A 28 16.172 -0.547 15.779 1.00 0.00 C ATOM 487 O LYS A 28 16.628 -0.676 14.618 1.00 0.00 O ATOM 488 CB LYS A 28 14.137 -0.772 17.395 1.00 0.00 C ATOM 489 CG LYS A 28 14.119 0.442 18.343 1.00 0.00 C ATOM 490 CD LYS A 28 14.997 0.245 19.588 1.00 0.00 C ATOM 491 CE LYS A 28 14.824 1.415 20.568 1.00 0.00 C ATOM 492 NZ LYS A 28 13.751 1.161 21.567 1.00 0.00 N ATOM 493 OXT LYS A 28 16.930 -0.423 16.769 1.00 0.00 O ATOM 0 H LYS A 28 13.190 -0.709 14.488 1.00 0.00 H new ATOM 0 HA LYS A 28 14.453 0.605 15.768 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.130 -1.184 17.331 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.772 -1.546 17.826 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.460 1.324 17.801 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.093 0.636 18.656 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.732 -0.690 20.081 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.043 0.164 19.292 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.766 1.594 21.087 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.591 2.322 20.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.671 1.978 22.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.846 1.017 21.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.985 0.311 22.119 1.00 0.00 H new