USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.138 X(o=-0.14,f=0.04) USER MOD Single : A 28 ASN : amide:sc= -0.0174 K(o=-0.017,f=-0.54) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.275 -2.782 -2.860 1.00 0.00 N ATOM 290 CA LEU A 20 -3.895 -1.848 -3.912 1.00 0.00 C ATOM 291 C LEU A 20 -2.817 -0.891 -3.411 1.00 0.00 C ATOM 292 O LEU A 20 -1.891 -0.541 -4.143 1.00 0.00 O ATOM 293 CB LEU A 20 -5.117 -1.061 -4.392 1.00 0.00 C ATOM 294 CG LEU A 20 -5.299 -1.007 -5.909 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.068 -0.410 -6.574 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.584 -2.396 -6.461 1.00 0.00 C ATOM 0 HA LEU A 20 -3.494 -2.417 -4.750 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.010 -1.502 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.045 -0.041 -4.014 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.153 -0.367 -6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.216 -0.380 -7.653 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.908 0.602 -6.201 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.197 -1.024 -6.344 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.711 -2.339 -7.542 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.750 -3.058 -6.228 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.495 -2.787 -6.009 1.00 0.00 H new ATOM 308 N ARG A 21 -2.946 -0.478 -2.154 1.00 0.00 N ATOM 309 CA ARG A 21 -1.986 0.429 -1.547 1.00 0.00 C ATOM 310 C ARG A 21 -0.807 -0.341 -0.966 1.00 0.00 C ATOM 311 O ARG A 21 0.281 0.209 -0.798 1.00 0.00 O ATOM 312 CB ARG A 21 -2.655 1.271 -0.460 1.00 0.00 C ATOM 313 CG ARG A 21 -3.218 2.587 -0.971 1.00 0.00 C ATOM 314 CD ARG A 21 -3.125 3.679 0.083 1.00 0.00 C ATOM 315 NE ARG A 21 -3.211 5.015 -0.505 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.192 5.628 -1.104 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.011 5.030 -1.200 1.00 0.00 N ATOM 318 NH2 ARG A 21 -2.358 6.841 -1.611 1.00 0.00 N ATOM 0 H ARG A 21 -3.708 -0.759 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.613 1.096 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.460 0.692 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.929 1.477 0.327 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.674 2.894 -1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.259 2.450 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.927 3.550 0.810 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.184 3.581 0.625 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.104 5.506 -0.453 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.880 4.095 -0.814 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.235 5.505 -1.660 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.265 7.303 -1.542 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.579 7.313 -2.070 1.00 0.00 H new ATOM 332 N ASP A 22 -1.023 -1.615 -0.668 1.00 0.00 N ATOM 333 CA ASP A 22 0.034 -2.448 -0.122 1.00 0.00 C ATOM 334 C ASP A 22 0.956 -2.915 -1.233 1.00 0.00 C ATOM 335 O ASP A 22 2.152 -3.116 -1.021 1.00 0.00 O ATOM 336 CB ASP A 22 -0.550 -3.648 0.627 1.00 0.00 C ATOM 337 CG ASP A 22 0.339 -4.109 1.764 1.00 0.00 C ATOM 338 OD1 ASP A 22 0.220 -3.551 2.876 1.00 0.00 O ATOM 339 OD2 ASP A 22 1.157 -5.027 1.545 1.00 0.00 O ATOM 0 H ASP A 22 -1.917 -2.090 -0.795 1.00 0.00 H new ATOM 0 HA ASP A 22 0.609 -1.854 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.531 -3.384 1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.698 -4.472 -0.071 1.00 0.00 H new ATOM 344 N TYR A 23 0.399 -3.060 -2.427 1.00 0.00 N ATOM 345 CA TYR A 23 1.180 -3.476 -3.577 1.00 0.00 C ATOM 346 C TYR A 23 2.215 -2.414 -3.896 1.00 0.00 C ATOM 347 O TYR A 23 3.336 -2.719 -4.305 1.00 0.00 O ATOM 348 CB TYR A 23 0.279 -3.727 -4.787 1.00 0.00 C ATOM 349 CG TYR A 23 1.027 -4.201 -6.011 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.313 -5.549 -6.194 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.450 -3.302 -6.981 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.998 -5.986 -7.311 1.00 0.00 C ATOM 353 CE2 TYR A 23 2.135 -3.732 -8.102 1.00 0.00 C ATOM 354 CZ TYR A 23 2.407 -5.075 -8.262 1.00 0.00 C ATOM 355 OH TYR A 23 3.091 -5.506 -9.375 1.00 0.00 O ATOM 0 H TYR A 23 -0.589 -2.896 -2.622 1.00 0.00 H new ATOM 0 HA TYR A 23 1.686 -4.412 -3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.473 -4.470 -4.521 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.253 -2.807 -5.030 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.995 -6.266 -5.451 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.240 -2.250 -6.858 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.212 -7.037 -7.439 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.456 -3.020 -8.849 1.00 0.00 H new ATOM 0 HH TYR A 23 3.305 -4.738 -9.945 1.00 0.00 H new ATOM 365 N LEU A 24 1.836 -1.163 -3.675 1.00 0.00 N ATOM 366 CA LEU A 24 2.733 -0.049 -3.906 1.00 0.00 C ATOM 367 C LEU A 24 3.625 0.164 -2.686 1.00 0.00 C ATOM 368 O LEU A 24 4.692 0.769 -2.783 1.00 0.00 O ATOM 369 CB LEU A 24 1.956 1.230 -4.238 1.00 0.00 C ATOM 370 CG LEU A 24 0.905 1.651 -3.210 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.563 2.332 -2.019 1.00 0.00 C ATOM 372 CD2 LEU A 24 -0.120 2.574 -3.849 1.00 0.00 C ATOM 0 H LEU A 24 0.911 -0.898 -3.336 1.00 0.00 H new ATOM 0 HA LEU A 24 3.360 -0.286 -4.765 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.669 2.046 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.463 1.094 -5.201 1.00 0.00 H new ATOM 0 HG LEU A 24 0.394 0.756 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.799 2.624 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.262 1.642 -1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.100 3.218 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.861 2.865 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.380 3.464 -4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.615 2.055 -4.670 1.00 0.00 H new ATOM 384 N ARG A 25 3.183 -0.352 -1.537 1.00 0.00 N ATOM 385 CA ARG A 25 3.943 -0.233 -0.306 1.00 0.00 C ATOM 386 C ARG A 25 4.965 -1.360 -0.198 1.00 0.00 C ATOM 387 O ARG A 25 5.988 -1.223 0.472 1.00 0.00 O ATOM 388 CB ARG A 25 3.006 -0.249 0.904 1.00 0.00 C ATOM 389 CG ARG A 25 3.156 0.965 1.807 1.00 0.00 C ATOM 390 CD ARG A 25 1.805 1.535 2.207 1.00 0.00 C ATOM 391 NE ARG A 25 1.924 2.883 2.759 1.00 0.00 N ATOM 392 CZ ARG A 25 0.909 3.739 2.850 1.00 0.00 C ATOM 393 NH1 ARG A 25 -0.303 3.392 2.426 1.00 0.00 N ATOM 394 NH2 ARG A 25 1.103 4.945 3.365 1.00 0.00 N ATOM 0 H ARG A 25 2.301 -0.855 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 25 4.476 0.718 -0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.975 -0.306 0.554 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.195 -1.150 1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.714 0.687 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.737 1.731 1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.148 1.555 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.339 0.881 2.944 1.00 0.00 H new ATOM 0 HE ARG A 25 2.839 3.185 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.458 2.466 2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.077 4.052 2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.030 5.217 3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.325 5.601 3.435 1.00 0.00 H new ATOM 408 N GLN A 26 4.677 -2.475 -0.863 1.00 0.00 N ATOM 409 CA GLN A 26 5.564 -3.626 -0.847 1.00 0.00 C ATOM 410 C GLN A 26 6.358 -3.734 -2.149 1.00 0.00 C ATOM 411 O GLN A 26 7.261 -4.562 -2.263 1.00 0.00 O ATOM 412 CB GLN A 26 4.763 -4.908 -0.614 1.00 0.00 C ATOM 413 CG GLN A 26 5.580 -6.031 0.004 1.00 0.00 C ATOM 414 CD GLN A 26 4.720 -7.195 0.457 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.920 -8.332 0.031 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.755 -6.915 1.326 1.00 0.00 N ATOM 0 H GLN A 26 3.832 -2.603 -1.421 1.00 0.00 H new ATOM 0 HA GLN A 26 6.272 -3.492 -0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.917 -4.685 0.036 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.353 -5.249 -1.565 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.312 -6.385 -0.722 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.138 -5.643 0.856 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.625 -5.958 1.653 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.144 -7.657 1.667 1.00 0.00 H new ATOM 425 N ILE A 27 6.019 -2.895 -3.127 1.00 0.00 N ATOM 426 CA ILE A 27 6.708 -2.904 -4.413 1.00 0.00 C ATOM 427 C ILE A 27 8.218 -2.827 -4.219 1.00 0.00 C ATOM 428 O ILE A 27 8.979 -3.563 -4.850 1.00 0.00 O ATOM 429 CB ILE A 27 6.222 -1.739 -5.312 1.00 0.00 C ATOM 430 CG1 ILE A 27 6.131 -2.197 -6.768 1.00 0.00 C ATOM 431 CG2 ILE A 27 7.122 -0.512 -5.193 1.00 0.00 C ATOM 432 CD1 ILE A 27 7.473 -2.524 -7.383 1.00 0.00 C ATOM 0 H ILE A 27 5.273 -2.203 -3.052 1.00 0.00 H new ATOM 0 HA ILE A 27 6.470 -3.844 -4.911 1.00 0.00 H new ATOM 0 HB ILE A 27 5.230 -1.448 -4.966 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.490 -3.077 -6.824 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.651 -1.415 -7.357 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.745 0.280 -5.840 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.129 -0.165 -4.160 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.136 -0.774 -5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.332 -2.842 -8.416 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.110 -1.639 -7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.946 -3.327 -6.818 1.00 0.00 H new ATOM 444 N ASN A 28 8.640 -1.931 -3.337 1.00 0.00 N ATOM 445 CA ASN A 28 10.052 -1.749 -3.046 1.00 0.00 C ATOM 446 C ASN A 28 10.554 -2.828 -2.095 1.00 0.00 C ATOM 447 O ASN A 28 11.739 -3.162 -2.096 1.00 0.00 O ATOM 448 CB ASN A 28 10.301 -0.362 -2.448 1.00 0.00 C ATOM 449 CG ASN A 28 11.760 0.046 -2.519 1.00 0.00 C ATOM 450 OD1 ASN A 28 12.433 -0.181 -3.524 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.255 0.652 -1.447 1.00 0.00 N ATOM 0 H ASN A 28 8.020 -1.317 -2.809 1.00 0.00 H new ATOM 0 HA ASN A 28 10.603 -1.832 -3.983 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.695 0.373 -2.978 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.975 -0.354 -1.408 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.230 0.950 -1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.660 0.820 -0.636 1.00 0.00 H new ATOM 458 N GLU A 29 9.649 -3.384 -1.293 1.00 0.00 N ATOM 459 CA GLU A 29 10.016 -4.432 -0.360 1.00 0.00 C ATOM 460 C GLU A 29 9.844 -5.804 -1.000 1.00 0.00 C ATOM 461 O GLU A 29 9.611 -6.803 -0.322 1.00 0.00 O ATOM 462 CB GLU A 29 9.191 -4.334 0.924 1.00 0.00 C ATOM 463 CG GLU A 29 9.665 -3.241 1.868 1.00 0.00 C ATOM 464 CD GLU A 29 8.861 -3.193 3.152 1.00 0.00 C ATOM 465 OE1 GLU A 29 7.622 -3.325 3.084 1.00 0.00 O ATOM 466 OE2 GLU A 29 9.473 -3.022 4.229 1.00 0.00 O ATOM 0 H GLU A 29 8.663 -3.124 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 29 11.066 -4.300 -0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.149 -4.151 0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.226 -5.292 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.716 -3.403 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.598 -2.276 1.365 1.00 0.00 H new ATOM 473 N TYR A 30 9.979 -5.828 -2.316 1.00 0.00 N ATOM 474 CA TYR A 30 9.866 -7.048 -3.089 1.00 0.00 C ATOM 475 C TYR A 30 11.090 -7.213 -3.979 1.00 0.00 C ATOM 476 O TYR A 30 11.548 -8.328 -4.228 1.00 0.00 O ATOM 477 CB TYR A 30 8.591 -7.036 -3.936 1.00 0.00 C ATOM 478 CG TYR A 30 7.850 -8.353 -3.934 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.034 -8.711 -2.867 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.965 -9.238 -4.997 1.00 0.00 C ATOM 481 CE1 TYR A 30 6.356 -9.915 -2.860 1.00 0.00 C ATOM 482 CE2 TYR A 30 7.289 -10.444 -4.998 1.00 0.00 C ATOM 483 CZ TYR A 30 6.486 -10.777 -3.929 1.00 0.00 C ATOM 484 OH TYR A 30 5.811 -11.976 -3.927 1.00 0.00 O ATOM 0 H TYR A 30 10.171 -4.998 -2.877 1.00 0.00 H new ATOM 0 HA TYR A 30 9.810 -7.892 -2.401 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.927 -6.255 -3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.849 -6.776 -4.962 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.928 -8.037 -2.030 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.593 -8.980 -5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.728 -10.180 -2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 30 7.390 -11.122 -5.833 1.00 0.00 H new ATOM 0 HH TYR A 30 6.010 -12.465 -4.753 1.00 0.00 H new ATOM 494 N PHE A 31 11.621 -6.087 -4.440 1.00 0.00 N ATOM 495 CA PHE A 31 12.799 -6.086 -5.285 1.00 0.00 C ATOM 496 C PHE A 31 14.032 -5.633 -4.502 1.00 0.00 C ATOM 497 O PHE A 31 15.159 -5.758 -4.979 1.00 0.00 O ATOM 498 CB PHE A 31 12.585 -5.176 -6.497 1.00 0.00 C ATOM 499 CG PHE A 31 11.572 -5.705 -7.472 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.843 -6.833 -8.230 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.350 -5.073 -7.630 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.913 -7.321 -9.127 1.00 0.00 C ATOM 503 CE2 PHE A 31 9.415 -5.556 -8.527 1.00 0.00 C ATOM 504 CZ PHE A 31 9.697 -6.683 -9.276 1.00 0.00 C ATOM 0 H PHE A 31 11.248 -5.159 -4.239 1.00 0.00 H new ATOM 0 HA PHE A 31 12.966 -7.106 -5.632 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.266 -4.193 -6.151 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.536 -5.040 -7.012 1.00 0.00 H new ATOM 0 HD1 PHE A 31 12.792 -7.336 -8.118 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.125 -4.193 -7.046 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.136 -8.201 -9.712 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.466 -5.054 -8.642 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.968 -7.064 -9.976 1.00 0.00 H new