USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 105 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -4.02! C(o=-4!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 262 N VAL A 19 3.351 1.964 3.639 1.00 0.00 N ATOM 263 CA VAL A 19 4.044 0.677 3.581 1.00 0.00 C ATOM 264 C VAL A 19 4.250 0.247 2.130 1.00 0.00 C ATOM 265 O VAL A 19 5.312 -0.257 1.770 1.00 0.00 O ATOM 266 CB VAL A 19 3.265 -0.430 4.331 1.00 0.00 C ATOM 267 CG1 VAL A 19 4.088 -1.709 4.413 1.00 0.00 C ATOM 268 CG2 VAL A 19 2.865 0.039 5.724 1.00 0.00 C ATOM 0 HA VAL A 19 5.009 0.811 4.069 1.00 0.00 H new ATOM 0 HB VAL A 19 2.356 -0.643 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.521 -2.473 4.944 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.316 -2.060 3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.017 -1.510 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.319 -0.755 6.232 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.760 0.287 6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.230 0.921 5.643 1.00 0.00 H new ATOM 278 N ARG A 20 3.226 0.465 1.298 1.00 0.00 N ATOM 279 CA ARG A 20 3.293 0.114 -0.121 1.00 0.00 C ATOM 280 C ARG A 20 4.434 0.860 -0.811 1.00 0.00 C ATOM 281 O ARG A 20 5.191 0.267 -1.581 1.00 0.00 O ATOM 282 CB ARG A 20 1.963 0.433 -0.811 1.00 0.00 C ATOM 283 CG ARG A 20 1.781 -0.266 -2.148 1.00 0.00 C ATOM 284 CD ARG A 20 0.666 0.373 -2.964 1.00 0.00 C ATOM 285 NE ARG A 20 -0.242 -0.625 -3.532 1.00 0.00 N ATOM 286 CZ ARG A 20 -0.074 -1.201 -4.727 1.00 0.00 C ATOM 287 NH1 ARG A 20 0.969 -0.889 -5.491 1.00 0.00 N ATOM 288 NH2 ARG A 20 -0.956 -2.097 -5.158 1.00 0.00 N ATOM 0 H ARG A 20 2.341 0.883 1.585 1.00 0.00 H new ATOM 0 HA ARG A 20 3.484 -0.956 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.144 0.150 -0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.892 1.510 -0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.714 -0.226 -2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.554 -1.319 -1.981 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.101 1.058 -2.331 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.100 0.967 -3.768 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.055 -0.899 -2.981 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.651 -0.204 -5.167 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.086 -1.335 -6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.758 -2.343 -4.578 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.831 -2.538 -6.069 1.00 0.00 H new ATOM 302 N LEU A 21 4.560 2.157 -0.517 1.00 0.00 N ATOM 303 CA LEU A 21 5.622 2.976 -1.099 1.00 0.00 C ATOM 304 C LEU A 21 6.990 2.475 -0.645 1.00 0.00 C ATOM 305 O LEU A 21 7.909 2.338 -1.454 1.00 0.00 O ATOM 306 CB LEU A 21 5.444 4.446 -0.707 1.00 0.00 C ATOM 307 CG LEU A 21 4.982 5.364 -1.842 1.00 0.00 C ATOM 308 CD1 LEU A 21 3.528 5.764 -1.651 1.00 0.00 C ATOM 309 CD2 LEU A 21 5.872 6.598 -1.925 1.00 0.00 C ATOM 0 H LEU A 21 3.941 2.660 0.119 1.00 0.00 H new ATOM 0 HA LEU A 21 5.561 2.895 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.720 4.505 0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.391 4.821 -0.319 1.00 0.00 H new ATOM 0 HG LEU A 21 5.064 4.817 -2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.220 6.416 -2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.903 4.871 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.417 6.292 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.530 7.240 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.823 7.146 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.901 6.292 -2.113 1.00 0.00 H new ATOM 321 N PHE A 22 7.107 2.186 0.653 1.00 0.00 N ATOM 322 CA PHE A 22 8.351 1.680 1.221 1.00 0.00 C ATOM 323 C PHE A 22 8.703 0.323 0.611 1.00 0.00 C ATOM 324 O PHE A 22 9.858 0.071 0.262 1.00 0.00 O ATOM 325 CB PHE A 22 8.225 1.568 2.744 1.00 0.00 C ATOM 326 CG PHE A 22 9.394 0.894 3.403 1.00 0.00 C ATOM 327 CD1 PHE A 22 10.647 1.485 3.395 1.00 0.00 C ATOM 328 CD2 PHE A 22 9.235 -0.327 4.031 1.00 0.00 C ATOM 329 CE1 PHE A 22 11.723 0.866 4.003 1.00 0.00 C ATOM 330 CE2 PHE A 22 10.306 -0.952 4.640 1.00 0.00 C ATOM 331 CZ PHE A 22 11.551 -0.354 4.626 1.00 0.00 C ATOM 0 H PHE A 22 6.351 2.295 1.329 1.00 0.00 H new ATOM 0 HA PHE A 22 9.154 2.379 0.987 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.110 2.567 3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.317 1.015 2.984 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.785 2.439 2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.263 -0.798 4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 12.696 1.335 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.170 -1.907 5.126 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.389 -0.841 5.102 1.00 0.00 H new ATOM 341 N ILE A 23 7.692 -0.541 0.468 1.00 0.00 N ATOM 342 CA ILE A 23 7.880 -1.867 -0.119 1.00 0.00 C ATOM 343 C ILE A 23 8.384 -1.750 -1.556 1.00 0.00 C ATOM 344 O ILE A 23 9.304 -2.465 -1.959 1.00 0.00 O ATOM 345 CB ILE A 23 6.564 -2.682 -0.092 1.00 0.00 C ATOM 346 CG1 ILE A 23 6.239 -3.114 1.340 1.00 0.00 C ATOM 347 CG2 ILE A 23 6.654 -3.898 -1.006 1.00 0.00 C ATOM 348 CD1 ILE A 23 4.778 -3.439 1.558 1.00 0.00 C ATOM 0 H ILE A 23 6.733 -0.342 0.753 1.00 0.00 H new ATOM 0 HA ILE A 23 8.624 -2.391 0.480 1.00 0.00 H new ATOM 0 HB ILE A 23 5.761 -2.043 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.839 -3.989 1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.532 -2.319 2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.716 -4.452 -0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.841 -3.571 -2.029 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.469 -4.542 -0.676 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.622 -3.737 2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.173 -2.559 1.339 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.484 -4.255 0.898 1.00 0.00 H new ATOM 360 N GLU A 24 7.782 -0.835 -2.320 1.00 0.00 N ATOM 361 CA GLU A 24 8.175 -0.608 -3.710 1.00 0.00 C ATOM 362 C GLU A 24 9.617 -0.103 -3.786 1.00 0.00 C ATOM 363 O GLU A 24 10.379 -0.511 -4.664 1.00 0.00 O ATOM 364 CB GLU A 24 7.232 0.401 -4.370 1.00 0.00 C ATOM 365 CG GLU A 24 7.398 0.498 -5.880 1.00 0.00 C ATOM 366 CD GLU A 24 6.755 1.742 -6.460 1.00 0.00 C ATOM 367 OE1 GLU A 24 5.550 1.695 -6.781 1.00 0.00 O ATOM 368 OE2 GLU A 24 7.459 2.769 -6.589 1.00 0.00 O ATOM 0 H GLU A 24 7.020 -0.239 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 24 8.109 -1.556 -4.244 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.202 0.124 -4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.402 1.384 -3.931 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.460 0.495 -6.126 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.960 -0.384 -6.347 1.00 0.00 H new ATOM 375 N TRP A 25 9.981 0.779 -2.849 1.00 0.00 N ATOM 376 CA TRP A 25 11.329 1.338 -2.791 1.00 0.00 C ATOM 377 C TRP A 25 12.360 0.244 -2.520 1.00 0.00 C ATOM 378 O TRP A 25 13.441 0.246 -3.105 1.00 0.00 O ATOM 379 CB TRP A 25 11.406 2.421 -1.709 1.00 0.00 C ATOM 380 CG TRP A 25 12.787 2.957 -1.484 1.00 0.00 C ATOM 381 CD1 TRP A 25 13.512 3.747 -2.329 1.00 0.00 C ATOM 382 CD2 TRP A 25 13.611 2.741 -0.332 1.00 0.00 C ATOM 383 NE1 TRP A 25 14.735 4.034 -1.774 1.00 0.00 N ATOM 384 CE2 TRP A 25 14.820 3.428 -0.547 1.00 0.00 C ATOM 385 CE3 TRP A 25 13.440 2.032 0.860 1.00 0.00 C ATOM 386 CZ2 TRP A 25 15.853 3.427 0.387 1.00 0.00 C ATOM 387 CZ3 TRP A 25 14.467 2.032 1.786 1.00 0.00 C ATOM 388 CH2 TRP A 25 15.659 2.726 1.545 1.00 0.00 C ATOM 0 H TRP A 25 9.355 1.120 -2.119 1.00 0.00 H new ATOM 0 HA TRP A 25 11.556 1.788 -3.758 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.748 3.245 -1.986 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.028 2.012 -0.772 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.173 4.096 -3.293 1.00 0.00 H new ATOM 0 HE1 TRP A 25 15.462 4.605 -2.205 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.524 1.495 1.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.774 3.961 0.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 14.348 1.487 2.711 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.441 2.707 2.289 1.00 0.00 H new ATOM 399 N LEU A 26 12.016 -0.693 -1.638 1.00 0.00 N ATOM 400 CA LEU A 26 12.912 -1.798 -1.305 1.00 0.00 C ATOM 401 C LEU A 26 13.021 -2.777 -2.474 1.00 0.00 C ATOM 402 O LEU A 26 14.082 -3.355 -2.713 1.00 0.00 O ATOM 403 CB LEU A 26 12.418 -2.532 -0.055 1.00 0.00 C ATOM 404 CG LEU A 26 12.602 -1.772 1.261 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.169 -2.636 2.436 1.00 0.00 C ATOM 406 CD2 LEU A 26 14.050 -1.329 1.425 1.00 0.00 C ATOM 0 H LEU A 26 11.125 -0.709 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 26 13.900 -1.383 -1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.359 -2.758 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.941 -3.485 0.018 1.00 0.00 H new ATOM 0 HG LEU A 26 11.974 -0.882 1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.306 -2.082 3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.118 -2.903 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.773 -3.543 2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.161 -0.790 2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.700 -2.204 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.326 -0.675 0.598 1.00 0.00 H new ATOM 418 N LYS A 27 11.915 -2.953 -3.202 1.00 0.00 N ATOM 419 CA LYS A 27 11.877 -3.855 -4.351 1.00 0.00 C ATOM 420 C LYS A 27 12.819 -3.385 -5.462 1.00 0.00 C ATOM 421 O LYS A 27 13.481 -4.202 -6.103 1.00 0.00 O ATOM 422 CB LYS A 27 10.449 -3.965 -4.894 1.00 0.00 C ATOM 423 CG LYS A 27 9.728 -5.233 -4.468 1.00 0.00 C ATOM 424 CD LYS A 27 8.657 -5.633 -5.473 1.00 0.00 C ATOM 425 CE LYS A 27 7.269 -5.583 -4.857 1.00 0.00 C ATOM 426 NZ LYS A 27 6.348 -6.581 -5.473 1.00 0.00 N ATOM 0 H LYS A 27 11.032 -2.479 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 27 12.212 -4.836 -4.013 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.875 -3.101 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.480 -3.924 -5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.449 -6.044 -4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.272 -5.082 -3.490 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.698 -4.967 -6.335 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.858 -6.640 -5.839 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.341 -5.769 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.854 -4.583 -4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.412 -6.513 -5.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.258 -6.388 -6.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.730 -7.538 -5.334 1.00 0.00 H new ATOM 440 N ASN A 28 12.877 -2.067 -5.684 1.00 0.00 N ATOM 441 CA ASN A 28 13.743 -1.502 -6.721 1.00 0.00 C ATOM 442 C ASN A 28 15.225 -1.556 -6.322 1.00 0.00 C ATOM 443 O ASN A 28 16.102 -1.382 -7.170 1.00 0.00 O ATOM 444 CB ASN A 28 13.325 -0.058 -7.052 1.00 0.00 C ATOM 445 CG ASN A 28 13.626 0.941 -5.944 1.00 0.00 C ATOM 446 OD1 ASN A 28 14.702 0.929 -5.347 1.00 0.00 O ATOM 447 ND2 ASN A 28 12.673 1.824 -5.670 1.00 0.00 N ATOM 0 H ASN A 28 12.337 -1.376 -5.162 1.00 0.00 H new ATOM 0 HA ASN A 28 13.622 -2.115 -7.614 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.836 0.258 -7.961 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.256 -0.039 -7.264 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.820 2.524 -4.943 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.794 1.802 -6.187 1.00 0.00 H new ATOM 454 N GLY A 29 15.497 -1.798 -5.035 1.00 0.00 N ATOM 455 CA GLY A 29 16.872 -1.868 -4.565 1.00 0.00 C ATOM 456 C GLY A 29 17.062 -1.272 -3.177 1.00 0.00 C ATOM 457 O GLY A 29 18.059 -1.563 -2.512 1.00 0.00 O ATOM 0 H GLY A 29 14.790 -1.946 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 29 17.193 -2.910 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.517 -1.344 -5.270 1.00 0.00 H new ATOM 461 N GLY A 30 16.114 -0.440 -2.737 1.00 0.00 N ATOM 462 CA GLY A 30 16.212 0.176 -1.427 1.00 0.00 C ATOM 463 C GLY A 30 17.322 1.208 -1.358 1.00 0.00 C ATOM 464 O GLY A 30 17.430 2.063 -2.240 1.00 0.00 O ATOM 0 H GLY A 30 15.281 -0.184 -3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 30 15.262 0.650 -1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 30 16.389 -0.595 -0.677 1.00 0.00 H new