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 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.28 K(o=-0.28,f=-1.6!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.250 -2.750 -3.035 1.00 0.00 N ATOM 290 CA LEU A 20 -3.987 -1.802 -4.111 1.00 0.00 C ATOM 291 C LEU A 20 -2.980 -0.745 -3.668 1.00 0.00 C ATOM 292 O LEU A 20 -2.207 -0.233 -4.476 1.00 0.00 O ATOM 293 CB LEU A 20 -5.289 -1.134 -4.562 1.00 0.00 C ATOM 294 CG LEU A 20 -5.572 -1.214 -6.063 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.469 -0.524 -6.852 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.716 -2.664 -6.502 1.00 0.00 C ATOM 0 HA LEU A 20 -3.562 -2.351 -4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.120 -1.593 -4.026 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.262 -0.085 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.511 -0.699 -6.264 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.687 -0.591 -7.918 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.413 0.524 -6.558 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.515 -1.010 -6.646 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.917 -2.702 -7.573 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.793 -3.203 -6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.541 -3.128 -5.961 1.00 0.00 H new ATOM 308 N ARG A 21 -2.995 -0.425 -2.378 1.00 0.00 N ATOM 309 CA ARG A 21 -2.086 0.564 -1.828 1.00 0.00 C ATOM 310 C ARG A 21 -0.900 -0.102 -1.152 1.00 0.00 C ATOM 311 O ARG A 21 0.205 0.440 -1.136 1.00 0.00 O ATOM 312 CB ARG A 21 -2.820 1.472 -0.839 1.00 0.00 C ATOM 313 CG ARG A 21 -1.939 2.553 -0.233 1.00 0.00 C ATOM 314 CD ARG A 21 -2.541 3.106 1.047 1.00 0.00 C ATOM 315 NE ARG A 21 -1.698 4.136 1.650 1.00 0.00 N ATOM 316 CZ ARG A 21 -1.638 5.393 1.215 1.00 0.00 C ATOM 317 NH1 ARG A 21 -2.366 5.777 0.173 1.00 0.00 N ATOM 318 NH2 ARG A 21 -0.847 6.267 1.821 1.00 0.00 N ATOM 0 H ARG A 21 -3.630 -0.840 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.710 1.172 -2.651 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.661 1.944 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.234 0.861 -0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.950 2.144 -0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.805 3.361 -0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.525 3.523 0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.686 2.294 1.759 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.122 3.877 2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.975 5.108 -0.298 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.316 6.741 -0.156 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.284 5.977 2.621 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.801 7.230 1.488 1.00 0.00 H new ATOM 332 N ASP A 22 -1.131 -1.285 -0.600 1.00 0.00 N ATOM 333 CA ASP A 22 -0.075 -2.029 0.068 1.00 0.00 C ATOM 334 C ASP A 22 0.897 -2.588 -0.951 1.00 0.00 C ATOM 335 O ASP A 22 2.102 -2.659 -0.706 1.00 0.00 O ATOM 336 CB ASP A 22 -0.663 -3.156 0.920 1.00 0.00 C ATOM 337 CG ASP A 22 0.390 -3.855 1.759 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.006 -3.188 2.617 1.00 0.00 O ATOM 339 OD2 ASP A 22 0.597 -5.070 1.558 1.00 0.00 O ATOM 0 H ASP A 22 -2.039 -1.749 -0.602 1.00 0.00 H new ATOM 0 HA ASP A 22 0.463 -1.348 0.728 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.434 -2.749 1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.148 -3.884 0.270 1.00 0.00 H new ATOM 344 N TYR A 23 0.371 -2.959 -2.106 1.00 0.00 N ATOM 345 CA TYR A 23 1.198 -3.484 -3.181 1.00 0.00 C ATOM 346 C TYR A 23 2.214 -2.432 -3.590 1.00 0.00 C ATOM 347 O TYR A 23 3.337 -2.749 -3.982 1.00 0.00 O ATOM 348 CB TYR A 23 0.337 -3.890 -4.378 1.00 0.00 C ATOM 349 CG TYR A 23 1.123 -4.528 -5.502 1.00 0.00 C ATOM 350 CD1 TYR A 23 2.019 -5.560 -5.250 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.968 -4.099 -6.813 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.740 -6.144 -6.274 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.685 -4.678 -7.843 1.00 0.00 C ATOM 354 CZ TYR A 23 2.569 -5.700 -7.568 1.00 0.00 C ATOM 355 OH TYR A 23 3.283 -6.280 -8.592 1.00 0.00 O ATOM 0 H TYR A 23 -0.624 -2.907 -2.324 1.00 0.00 H new ATOM 0 HA TYR A 23 1.720 -4.373 -2.828 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.431 -4.587 -4.042 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.177 -3.008 -4.761 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.154 -5.911 -4.238 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.276 -3.300 -7.032 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.434 -6.944 -6.062 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.554 -4.332 -8.858 1.00 0.00 H new ATOM 0 HH TYR A 23 3.044 -5.852 -9.441 1.00 0.00 H new ATOM 365 N LEU A 24 1.810 -1.176 -3.467 1.00 0.00 N ATOM 366 CA LEU A 24 2.674 -0.058 -3.791 1.00 0.00 C ATOM 367 C LEU A 24 3.630 0.216 -2.637 1.00 0.00 C ATOM 368 O LEU A 24 4.737 0.716 -2.837 1.00 0.00 O ATOM 369 CB LEU A 24 1.846 1.190 -4.100 1.00 0.00 C ATOM 370 CG LEU A 24 2.643 2.377 -4.644 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.217 2.052 -6.014 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.766 3.618 -4.713 1.00 0.00 C ATOM 0 H LEU A 24 0.881 -0.908 -3.142 1.00 0.00 H new ATOM 0 HA LEU A 24 3.254 -0.314 -4.678 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.076 0.926 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.334 1.502 -3.190 1.00 0.00 H new ATOM 0 HG LEU A 24 3.471 2.577 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.781 2.908 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.878 1.189 -5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.405 1.826 -6.705 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.348 4.454 -5.102 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.918 3.428 -5.372 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.402 3.863 -3.715 1.00 0.00 H new ATOM 384 N ARG A 25 3.192 -0.121 -1.426 1.00 0.00 N ATOM 385 CA ARG A 25 4.005 0.079 -0.239 1.00 0.00 C ATOM 386 C ARG A 25 5.039 -1.031 -0.095 1.00 0.00 C ATOM 387 O ARG A 25 6.094 -0.839 0.509 1.00 0.00 O ATOM 388 CB ARG A 25 3.121 0.137 1.008 1.00 0.00 C ATOM 389 CG ARG A 25 3.757 0.888 2.169 1.00 0.00 C ATOM 390 CD ARG A 25 2.892 2.054 2.621 1.00 0.00 C ATOM 391 NE ARG A 25 3.696 3.168 3.123 1.00 0.00 N ATOM 392 CZ ARG A 25 3.229 4.404 3.286 1.00 0.00 C ATOM 393 NH1 ARG A 25 1.967 4.689 2.987 1.00 0.00 N ATOM 394 NH2 ARG A 25 4.025 5.357 3.749 1.00 0.00 N ATOM 0 H ARG A 25 2.277 -0.534 -1.246 1.00 0.00 H new ATOM 0 HA ARG A 25 4.531 1.028 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.175 0.614 0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.889 -0.879 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.913 0.205 3.004 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.739 1.256 1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.279 2.396 1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.209 1.718 3.402 1.00 0.00 H new ATOM 0 HE ARG A 25 4.671 2.987 3.362 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.350 3.959 2.630 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.615 5.638 3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.995 5.143 3.980 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.667 6.304 3.874 1.00 0.00 H new ATOM 408 N GLN A 26 4.728 -2.194 -0.656 1.00 0.00 N ATOM 409 CA GLN A 26 5.621 -3.338 -0.594 1.00 0.00 C ATOM 410 C GLN A 26 6.333 -3.562 -1.928 1.00 0.00 C ATOM 411 O GLN A 26 7.242 -4.388 -2.021 1.00 0.00 O ATOM 412 CB GLN A 26 4.849 -4.596 -0.196 1.00 0.00 C ATOM 413 CG GLN A 26 4.550 -4.679 1.293 1.00 0.00 C ATOM 414 CD GLN A 26 4.835 -6.052 1.870 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.985 -6.402 2.134 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.784 -6.840 2.065 1.00 0.00 N ATOM 0 H GLN A 26 3.859 -2.367 -1.161 1.00 0.00 H new ATOM 0 HA GLN A 26 6.377 -3.128 0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.910 -4.627 -0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.423 -5.474 -0.493 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.147 -3.936 1.822 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.503 -4.427 1.464 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.848 -6.509 1.832 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.913 -7.777 2.448 1.00 0.00 H new ATOM 425 N ILE A 27 5.921 -2.826 -2.958 1.00 0.00 N ATOM 426 CA ILE A 27 6.529 -2.954 -4.278 1.00 0.00 C ATOM 427 C ILE A 27 8.046 -2.820 -4.193 1.00 0.00 C ATOM 428 O ILE A 27 8.788 -3.584 -4.810 1.00 0.00 O ATOM 429 CB ILE A 27 5.953 -1.905 -5.264 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.728 -2.536 -6.638 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.855 -0.679 -5.380 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.653 -3.601 -6.647 1.00 0.00 C ATOM 0 H ILE A 27 5.171 -2.137 -2.903 1.00 0.00 H new ATOM 0 HA ILE A 27 6.288 -3.947 -4.656 1.00 0.00 H new ATOM 0 HB ILE A 27 4.996 -1.569 -4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.459 -1.754 -7.348 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.664 -2.973 -6.985 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.415 0.031 -6.080 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.957 -0.209 -4.402 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.838 -0.983 -5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.548 -4.004 -7.654 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.929 -4.403 -5.962 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.706 -3.164 -6.331 1.00 0.00 H new ATOM 444 N ASN A 28 8.496 -1.837 -3.419 1.00 0.00 N ATOM 445 CA ASN A 28 9.917 -1.592 -3.244 1.00 0.00 C ATOM 446 C ASN A 28 10.509 -2.531 -2.202 1.00 0.00 C ATOM 447 O ASN A 28 11.696 -2.853 -2.248 1.00 0.00 O ATOM 448 CB ASN A 28 10.164 -0.136 -2.844 1.00 0.00 C ATOM 449 CG ASN A 28 11.346 0.473 -3.573 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.660 0.089 -4.700 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.010 1.426 -2.930 1.00 0.00 N ATOM 0 H ASN A 28 7.892 -1.197 -2.903 1.00 0.00 H new ATOM 0 HA ASN A 28 10.411 -1.784 -4.197 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.270 0.452 -3.053 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.337 -0.082 -1.769 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.816 1.871 -3.369 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.714 1.713 -1.997 1.00 0.00 H new ATOM 458 N GLU A 29 9.677 -2.984 -1.268 1.00 0.00 N ATOM 459 CA GLU A 29 10.133 -3.899 -0.236 1.00 0.00 C ATOM 460 C GLU A 29 9.951 -5.341 -0.684 1.00 0.00 C ATOM 461 O GLU A 29 9.809 -6.254 0.132 1.00 0.00 O ATOM 462 CB GLU A 29 9.396 -3.649 1.079 1.00 0.00 C ATOM 463 CG GLU A 29 10.057 -4.306 2.280 1.00 0.00 C ATOM 464 CD GLU A 29 9.754 -3.585 3.580 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.642 -3.032 3.707 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.631 -3.571 4.469 1.00 0.00 O ATOM 0 H GLU A 29 8.690 -2.732 -1.208 1.00 0.00 H new ATOM 0 HA GLU A 29 11.195 -3.720 -0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.333 -2.575 1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.374 -4.018 0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.720 -5.340 2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.136 -4.333 2.127 1.00 0.00 H new ATOM 473 N TYR A 30 9.983 -5.531 -1.992 1.00 0.00 N ATOM 474 CA TYR A 30 9.848 -6.840 -2.595 1.00 0.00 C ATOM 475 C TYR A 30 11.030 -7.104 -3.516 1.00 0.00 C ATOM 476 O TYR A 30 11.502 -8.233 -3.635 1.00 0.00 O ATOM 477 CB TYR A 30 8.535 -6.947 -3.371 1.00 0.00 C ATOM 478 CG TYR A 30 8.145 -8.369 -3.704 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.885 -9.117 -4.612 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.040 -8.964 -3.109 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.532 -10.418 -4.919 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.683 -10.265 -3.410 1.00 0.00 C ATOM 483 CZ TYR A 30 7.432 -10.988 -4.315 1.00 0.00 C ATOM 484 OH TYR A 30 7.078 -12.282 -4.617 1.00 0.00 O ATOM 0 H TYR A 30 10.104 -4.776 -2.667 1.00 0.00 H new ATOM 0 HA TYR A 30 9.835 -7.590 -1.804 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.738 -6.488 -2.786 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.621 -6.376 -4.296 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.749 -8.675 -5.085 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.451 -8.401 -2.400 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.116 -10.985 -5.629 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.821 -10.714 -2.939 1.00 0.00 H new ATOM 0 HH TYR A 30 6.281 -12.531 -4.104 1.00 0.00 H new ATOM 494 N PHE A 31 11.510 -6.041 -4.152 1.00 0.00 N ATOM 495 CA PHE A 31 12.645 -6.133 -5.049 1.00 0.00 C ATOM 496 C PHE A 31 13.951 -5.889 -4.298 1.00 0.00 C ATOM 497 O PHE A 31 15.029 -6.227 -4.787 1.00 0.00 O ATOM 498 CB PHE A 31 12.503 -5.128 -6.194 1.00 0.00 C ATOM 499 CG PHE A 31 11.638 -5.617 -7.321 1.00 0.00 C ATOM 500 CD1 PHE A 31 12.107 -6.570 -8.209 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.355 -5.121 -7.491 1.00 0.00 C ATOM 502 CE1 PHE A 31 11.312 -7.023 -9.245 1.00 0.00 C ATOM 503 CE2 PHE A 31 9.555 -5.570 -8.524 1.00 0.00 C ATOM 504 CZ PHE A 31 10.035 -6.521 -9.404 1.00 0.00 C ATOM 0 H PHE A 31 11.124 -5.101 -4.059 1.00 0.00 H new ATOM 0 HA PHE A 31 12.668 -7.141 -5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.085 -4.201 -5.802 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.493 -4.892 -6.584 1.00 0.00 H new ATOM 0 HD1 PHE A 31 13.106 -6.964 -8.091 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.976 -4.375 -6.808 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.689 -7.769 -9.929 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.556 -5.178 -8.644 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.413 -6.871 -10.215 1.00 0.00 H new