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= -0.243 K(o=-0.24,f=-2!) USER MOD Single : A 28 ASN : amide:sc= -0.0907 X(o=-0.091,f=-0.48) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.608 -2.982 -2.719 1.00 0.00 N ATOM 290 CA LEU A 20 -4.160 -2.320 -3.940 1.00 0.00 C ATOM 291 C LEU A 20 -3.062 -1.313 -3.622 1.00 0.00 C ATOM 292 O LEU A 20 -2.147 -1.103 -4.417 1.00 0.00 O ATOM 293 CB LEU A 20 -5.334 -1.627 -4.636 1.00 0.00 C ATOM 294 CG LEU A 20 -5.395 -1.835 -6.152 1.00 0.00 C ATOM 295 CD1 LEU A 20 -6.820 -2.123 -6.600 1.00 0.00 C ATOM 296 CD2 LEU A 20 -4.840 -0.620 -6.879 1.00 0.00 C ATOM 0 HA LEU A 20 -3.756 -3.075 -4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.264 -1.988 -4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.279 -0.558 -4.432 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.779 -2.698 -6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.840 -2.267 -7.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.181 -3.025 -6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.462 -1.283 -6.335 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.891 -0.785 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.428 0.260 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.802 -0.463 -6.585 1.00 0.00 H new ATOM 308 N ARG A 21 -3.154 -0.707 -2.442 1.00 0.00 N ATOM 309 CA ARG A 21 -2.163 0.258 -2.005 1.00 0.00 C ATOM 310 C ARG A 21 -0.947 -0.458 -1.441 1.00 0.00 C ATOM 311 O ARG A 21 0.182 0.013 -1.569 1.00 0.00 O ATOM 312 CB ARG A 21 -2.754 1.206 -0.960 1.00 0.00 C ATOM 313 CG ARG A 21 -3.353 2.471 -1.557 1.00 0.00 C ATOM 314 CD ARG A 21 -3.090 3.684 -0.677 1.00 0.00 C ATOM 315 NE ARG A 21 -3.713 3.552 0.639 1.00 0.00 N ATOM 316 CZ ARG A 21 -3.064 3.174 1.741 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.768 2.887 1.698 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.717 3.085 2.892 1.00 0.00 N ATOM 0 H ARG A 21 -3.907 -0.871 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.855 0.849 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.525 0.679 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.975 1.483 -0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.932 2.641 -2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.427 2.340 -1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.015 3.819 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.470 4.579 -1.170 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.708 3.763 0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.260 2.955 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.281 2.599 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.712 3.305 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.224 2.796 3.737 1.00 0.00 H new ATOM 332 N ASP A 22 -1.188 -1.612 -0.833 1.00 0.00 N ATOM 333 CA ASP A 22 -0.113 -2.408 -0.267 1.00 0.00 C ATOM 334 C ASP A 22 0.739 -2.996 -1.380 1.00 0.00 C ATOM 335 O ASP A 22 1.934 -3.230 -1.207 1.00 0.00 O ATOM 336 CB ASP A 22 -0.671 -3.521 0.622 1.00 0.00 C ATOM 337 CG ASP A 22 0.385 -4.119 1.531 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.145 -3.343 2.147 1.00 0.00 O ATOM 339 OD2 ASP A 22 0.449 -5.363 1.627 1.00 0.00 O ATOM 0 H ASP A 22 -2.118 -2.015 -0.720 1.00 0.00 H new ATOM 0 HA ASP A 22 0.509 -1.761 0.351 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.486 -3.124 1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.093 -4.306 -0.005 1.00 0.00 H new ATOM 344 N TYR A 23 0.117 -3.208 -2.533 1.00 0.00 N ATOM 345 CA TYR A 23 0.821 -3.740 -3.688 1.00 0.00 C ATOM 346 C TYR A 23 1.936 -2.788 -4.080 1.00 0.00 C ATOM 347 O TYR A 23 3.014 -3.205 -4.506 1.00 0.00 O ATOM 348 CB TYR A 23 -0.145 -3.937 -4.860 1.00 0.00 C ATOM 349 CG TYR A 23 0.110 -5.195 -5.660 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.405 -5.621 -5.932 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.947 -5.953 -6.147 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.636 -6.769 -6.665 1.00 0.00 C ATOM 353 CE2 TYR A 23 -0.722 -7.102 -6.881 1.00 0.00 C ATOM 354 CZ TYR A 23 0.570 -7.505 -7.137 1.00 0.00 C ATOM 355 OH TYR A 23 0.799 -8.649 -7.869 1.00 0.00 O ATOM 0 H TYR A 23 -0.873 -3.019 -2.691 1.00 0.00 H new ATOM 0 HA TYR A 23 1.248 -4.710 -3.431 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.165 -3.962 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.075 -3.076 -5.524 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.243 -5.046 -5.565 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.961 -5.639 -5.949 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.648 -7.089 -6.867 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.555 -7.681 -7.252 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.058 -9.050 -8.125 1.00 0.00 H new ATOM 365 N LEU A 24 1.666 -1.502 -3.907 1.00 0.00 N ATOM 366 CA LEU A 24 2.637 -0.469 -4.210 1.00 0.00 C ATOM 367 C LEU A 24 3.652 -0.351 -3.080 1.00 0.00 C ATOM 368 O LEU A 24 4.793 0.055 -3.293 1.00 0.00 O ATOM 369 CB LEU A 24 1.938 0.873 -4.439 1.00 0.00 C ATOM 370 CG LEU A 24 1.759 1.266 -5.907 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.460 2.033 -6.101 1.00 0.00 C ATOM 372 CD2 LEU A 24 2.944 2.092 -6.385 1.00 0.00 C ATOM 0 H LEU A 24 0.775 -1.151 -3.556 1.00 0.00 H new ATOM 0 HA LEU A 24 3.162 -0.745 -5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.957 0.840 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.509 1.654 -3.936 1.00 0.00 H new ATOM 0 HG LEU A 24 1.711 0.355 -6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.351 2.304 -7.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.380 1.408 -5.798 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.477 2.938 -5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.800 2.363 -7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.023 2.997 -5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.859 1.508 -6.284 1.00 0.00 H new ATOM 384 N ARG A 25 3.223 -0.719 -1.875 1.00 0.00 N ATOM 385 CA ARG A 25 4.088 -0.662 -0.708 1.00 0.00 C ATOM 386 C ARG A 25 4.981 -1.895 -0.637 1.00 0.00 C ATOM 387 O ARG A 25 6.087 -1.844 -0.100 1.00 0.00 O ATOM 388 CB ARG A 25 3.254 -0.543 0.569 1.00 0.00 C ATOM 389 CG ARG A 25 2.697 0.853 0.801 1.00 0.00 C ATOM 390 CD ARG A 25 2.117 0.996 2.198 1.00 0.00 C ATOM 391 NE ARG A 25 1.667 2.360 2.467 1.00 0.00 N ATOM 392 CZ ARG A 25 2.483 3.359 2.793 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.791 3.153 2.891 1.00 0.00 N ATOM 394 NH2 ARG A 25 1.991 4.569 3.021 1.00 0.00 N ATOM 0 H ARG A 25 2.280 -1.059 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 25 4.722 0.220 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.428 -1.252 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.869 -0.827 1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.487 1.590 0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.925 1.065 0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.279 0.308 2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.869 0.711 2.934 1.00 0.00 H new ATOM 0 HE ARG A 25 0.669 2.558 2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.176 2.225 2.716 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.411 3.923 3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.987 4.734 2.946 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.616 5.335 3.271 1.00 0.00 H new ATOM 408 N GLN A 26 4.493 -3.001 -1.186 1.00 0.00 N ATOM 409 CA GLN A 26 5.241 -4.247 -1.189 1.00 0.00 C ATOM 410 C GLN A 26 6.149 -4.334 -2.408 1.00 0.00 C ATOM 411 O GLN A 26 7.176 -5.011 -2.382 1.00 0.00 O ATOM 412 CB GLN A 26 4.289 -5.444 -1.153 1.00 0.00 C ATOM 413 CG GLN A 26 4.989 -6.769 -0.895 1.00 0.00 C ATOM 414 CD GLN A 26 4.763 -7.283 0.514 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.767 -6.949 1.156 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.690 -8.099 1.002 1.00 0.00 N ATOM 0 H GLN A 26 3.579 -3.058 -1.636 1.00 0.00 H new ATOM 0 HA GLN A 26 5.864 -4.268 -0.295 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.541 -5.280 -0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.756 -5.503 -2.102 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.631 -7.510 -1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.059 -6.650 -1.067 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.500 -8.349 0.434 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.593 -8.476 1.945 1.00 0.00 H new ATOM 425 N ILE A 27 5.769 -3.636 -3.471 1.00 0.00 N ATOM 426 CA ILE A 27 6.557 -3.627 -4.696 1.00 0.00 C ATOM 427 C ILE A 27 7.996 -3.232 -4.390 1.00 0.00 C ATOM 428 O ILE A 27 8.945 -3.818 -4.911 1.00 0.00 O ATOM 429 CB ILE A 27 5.950 -2.664 -5.746 1.00 0.00 C ATOM 430 CG1 ILE A 27 6.048 -3.275 -7.145 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.622 -1.295 -5.711 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.772 -3.149 -7.949 1.00 0.00 C ATOM 0 H ILE A 27 4.921 -3.070 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 27 6.544 -4.633 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 27 4.899 -2.519 -5.496 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.860 -2.791 -7.688 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.309 -4.329 -7.055 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.169 -0.648 -6.462 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.493 -0.851 -4.724 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.686 -1.406 -5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.913 -3.603 -8.930 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.961 -3.657 -7.427 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.521 -2.095 -8.070 1.00 0.00 H new ATOM 444 N ASN A 28 8.140 -2.233 -3.528 1.00 0.00 N ATOM 445 CA ASN A 28 9.449 -1.748 -3.129 1.00 0.00 C ATOM 446 C ASN A 28 10.068 -2.665 -2.081 1.00 0.00 C ATOM 447 O ASN A 28 11.289 -2.755 -1.970 1.00 0.00 O ATOM 448 CB ASN A 28 9.350 -0.319 -2.590 1.00 0.00 C ATOM 449 CG ASN A 28 10.358 0.613 -3.233 1.00 0.00 C ATOM 450 OD1 ASN A 28 10.575 0.570 -4.443 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.980 1.460 -2.422 1.00 0.00 N ATOM 0 H ASN A 28 7.359 -1.743 -3.091 1.00 0.00 H new ATOM 0 HA ASN A 28 10.093 -1.746 -4.008 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.344 0.063 -2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.505 -0.329 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.670 2.111 -2.796 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.768 1.460 -1.424 1.00 0.00 H new ATOM 458 N GLU A 29 9.222 -3.362 -1.322 1.00 0.00 N ATOM 459 CA GLU A 29 9.709 -4.278 -0.306 1.00 0.00 C ATOM 460 C GLU A 29 9.882 -5.675 -0.882 1.00 0.00 C ATOM 461 O GLU A 29 9.840 -6.674 -0.164 1.00 0.00 O ATOM 462 CB GLU A 29 8.769 -4.307 0.901 1.00 0.00 C ATOM 463 CG GLU A 29 9.490 -4.474 2.230 1.00 0.00 C ATOM 464 CD GLU A 29 8.722 -5.346 3.203 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.654 -6.573 2.973 1.00 0.00 O ATOM 466 OE2 GLU A 29 8.190 -4.804 4.195 1.00 0.00 O ATOM 0 H GLU A 29 8.206 -3.307 -1.395 1.00 0.00 H new ATOM 0 HA GLU A 29 10.682 -3.921 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.192 -3.383 0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.058 -5.124 0.778 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.473 -4.911 2.054 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.653 -3.493 2.677 1.00 0.00 H new ATOM 473 N TYR A 30 10.103 -5.719 -2.184 1.00 0.00 N ATOM 474 CA TYR A 30 10.317 -6.959 -2.900 1.00 0.00 C ATOM 475 C TYR A 30 11.654 -6.900 -3.621 1.00 0.00 C ATOM 476 O TYR A 30 12.359 -7.902 -3.741 1.00 0.00 O ATOM 477 CB TYR A 30 9.184 -7.217 -3.893 1.00 0.00 C ATOM 478 CG TYR A 30 8.695 -8.649 -3.894 1.00 0.00 C ATOM 479 CD1 TYR A 30 9.557 -9.697 -4.197 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.374 -8.953 -3.592 1.00 0.00 C ATOM 481 CE1 TYR A 30 9.113 -11.007 -4.198 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.924 -10.260 -3.590 1.00 0.00 C ATOM 483 CZ TYR A 30 7.797 -11.283 -3.894 1.00 0.00 C ATOM 484 OH TYR A 30 7.353 -12.585 -3.895 1.00 0.00 O ATOM 0 H TYR A 30 10.139 -4.889 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 30 10.328 -7.783 -2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.349 -6.557 -3.659 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.524 -6.957 -4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 30 10.589 -9.485 -4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.687 -8.155 -3.355 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.795 -11.810 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.894 -10.479 -3.351 1.00 0.00 H new ATOM 0 HH TYR A 30 6.402 -12.607 -3.659 1.00 0.00 H new ATOM 494 N PHE A 31 12.001 -5.703 -4.083 1.00 0.00 N ATOM 495 CA PHE A 31 13.257 -5.484 -4.775 1.00 0.00 C ATOM 496 C PHE A 31 14.393 -5.290 -3.778 1.00 0.00 C ATOM 497 O PHE A 31 15.563 -5.478 -4.112 1.00 0.00 O ATOM 498 CB PHE A 31 13.154 -4.264 -5.693 1.00 0.00 C ATOM 499 CG PHE A 31 12.709 -4.597 -7.088 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.388 -4.925 -7.350 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.612 -4.579 -8.140 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.976 -5.229 -8.633 1.00 0.00 C ATOM 503 CE2 PHE A 31 13.205 -4.884 -9.425 1.00 0.00 C ATOM 504 CZ PHE A 31 11.886 -5.209 -9.673 1.00 0.00 C ATOM 0 H PHE A 31 11.423 -4.868 -3.988 1.00 0.00 H new ATOM 0 HA PHE A 31 13.471 -6.365 -5.380 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.454 -3.551 -5.258 1.00 0.00 H new ATOM 0 HB3 PHE A 31 14.125 -3.771 -5.738 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.672 -4.943 -6.541 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.645 -4.324 -7.953 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.943 -5.482 -8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 31 13.919 -4.868 -10.235 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.566 -5.447 -10.677 1.00 0.00 H new