USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 20 ASN : amide:sc= 0.901 K(o=1.9,f=-4.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -88:sc= 0.993 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.058) USER MOD Single : A 24 ASN : amide:sc= 0.342 K(o=0.34,f=-0.89) USER MOD Single : A 26 SER OG : rot 34:sc= 0.628 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.003 0.953 2.780 1.00 0.00 N ATOM 246 CA VAL A 16 4.675 0.357 2.547 1.00 0.00 C ATOM 247 C VAL A 16 4.178 0.469 1.097 1.00 0.00 C ATOM 248 O VAL A 16 4.262 1.539 0.495 1.00 0.00 O ATOM 249 CB VAL A 16 3.639 0.872 3.571 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.179 0.545 3.214 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.922 0.216 4.931 1.00 0.00 C ATOM 0 HA VAL A 16 4.798 -0.714 2.709 1.00 0.00 H new ATOM 0 HB VAL A 16 3.744 1.957 3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.518 0.942 3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.929 0.997 2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.053 -0.536 3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.197 0.571 5.664 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.842 -0.867 4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.928 0.478 5.259 1.00 0.00 H new ATOM 261 N TYR A 17 3.604 -0.614 0.561 1.00 0.00 N ATOM 262 CA TYR A 17 2.872 -0.627 -0.712 1.00 0.00 C ATOM 263 C TYR A 17 1.804 -1.733 -0.707 1.00 0.00 C ATOM 264 O TYR A 17 1.717 -2.518 0.234 1.00 0.00 O ATOM 265 CB TYR A 17 3.852 -0.822 -1.887 1.00 0.00 C ATOM 266 CG TYR A 17 4.658 -2.112 -1.890 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.810 -2.171 -1.095 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.321 -3.215 -2.704 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.666 -3.278 -1.150 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.178 -4.337 -2.763 1.00 0.00 C ATOM 271 CZ TYR A 17 6.376 -4.350 -2.015 1.00 0.00 C ATOM 272 OH TYR A 17 7.228 -5.408 -2.088 1.00 0.00 O ATOM 0 H TYR A 17 3.636 -1.529 1.011 1.00 0.00 H new ATOM 0 HA TYR A 17 2.369 0.332 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.285 -0.772 -2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.549 0.016 -1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.041 -1.352 -0.431 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.408 -3.201 -3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.549 -3.309 -0.529 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.917 -5.184 -3.380 1.00 0.00 H new ATOM 0 HH TYR A 17 6.882 -6.063 -2.730 1.00 0.00 H new ATOM 282 N TYR A 18 1.049 -1.858 -1.798 1.00 0.00 N ATOM 283 CA TYR A 18 0.135 -2.966 -2.067 1.00 0.00 C ATOM 284 C TYR A 18 0.584 -3.751 -3.297 1.00 0.00 C ATOM 285 O TYR A 18 1.025 -3.195 -4.303 1.00 0.00 O ATOM 286 CB TYR A 18 -1.313 -2.469 -2.179 1.00 0.00 C ATOM 287 CG TYR A 18 -1.862 -2.135 -0.811 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.327 -1.038 -0.123 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.774 -2.991 -0.164 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.585 -0.863 1.235 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.141 -2.752 1.172 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.504 -1.711 1.894 1.00 0.00 C ATOM 293 OH TYR A 18 -2.796 -1.504 3.205 1.00 0.00 O ATOM 0 H TYR A 18 1.058 -1.164 -2.546 1.00 0.00 H new ATOM 0 HA TYR A 18 0.164 -3.656 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.353 -1.588 -2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.931 -3.233 -2.649 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.711 -0.324 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.192 -3.833 -0.695 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.083 -0.080 1.784 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.902 -3.356 1.644 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.446 -2.173 3.505 1.00 0.00 H new ATOM 303 N PHE A 19 0.465 -5.071 -3.183 1.00 0.00 N ATOM 304 CA PHE A 19 0.993 -6.071 -4.093 1.00 0.00 C ATOM 305 C PHE A 19 -0.143 -6.956 -4.595 1.00 0.00 C ATOM 306 O PHE A 19 -0.774 -7.670 -3.818 1.00 0.00 O ATOM 307 CB PHE A 19 2.044 -6.884 -3.334 1.00 0.00 C ATOM 308 CG PHE A 19 2.679 -7.998 -4.138 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.845 -7.737 -4.878 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.127 -9.298 -4.130 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.491 -8.775 -5.562 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.779 -10.340 -4.813 1.00 0.00 C ATOM 313 CZ PHE A 19 3.969 -10.081 -5.516 1.00 0.00 C ATOM 0 H PHE A 19 -0.036 -5.493 -2.401 1.00 0.00 H new ATOM 0 HA PHE A 19 1.456 -5.607 -4.964 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.828 -6.209 -2.990 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.581 -7.313 -2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.244 -6.734 -4.919 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.206 -9.491 -3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.390 -8.573 -6.125 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.366 -11.338 -4.798 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.483 -10.885 -6.021 1.00 0.00 H new ATOM 323 N ASN A 20 -0.422 -6.895 -5.894 1.00 0.00 N ATOM 324 CA ASN A 20 -1.380 -7.757 -6.554 1.00 0.00 C ATOM 325 C ASN A 20 -0.873 -9.205 -6.604 1.00 0.00 C ATOM 326 O ASN A 20 -0.063 -9.555 -7.463 1.00 0.00 O ATOM 327 CB ASN A 20 -1.663 -7.214 -7.951 1.00 0.00 C ATOM 328 CG ASN A 20 -2.802 -7.998 -8.562 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.572 -8.996 -9.230 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.036 -7.615 -8.305 1.00 0.00 N ATOM 0 H ASN A 20 0.024 -6.229 -6.525 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.310 -7.766 -5.986 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.920 -6.156 -7.899 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.773 -7.296 -8.574 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.823 -8.154 -8.666 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.204 -6.779 -7.745 1.00 0.00 H new ATOM 337 N HIS A 21 -1.364 -10.069 -5.714 1.00 0.00 N ATOM 338 CA HIS A 21 -0.907 -11.460 -5.647 1.00 0.00 C ATOM 339 C HIS A 21 -1.372 -12.337 -6.826 1.00 0.00 C ATOM 340 O HIS A 21 -1.039 -13.518 -6.858 1.00 0.00 O ATOM 341 CB HIS A 21 -1.262 -12.055 -4.277 1.00 0.00 C ATOM 342 CG HIS A 21 -2.734 -12.278 -4.029 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.488 -11.604 -3.071 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.529 -13.193 -4.660 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.724 -12.112 -3.153 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.782 -13.066 -4.102 1.00 0.00 N ATOM 0 H HIS A 21 -2.080 -9.830 -5.028 1.00 0.00 H new ATOM 0 HA HIS A 21 0.178 -11.450 -5.752 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.744 -13.008 -4.169 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.877 -11.393 -3.502 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.234 -13.879 -5.440 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.559 -11.800 -2.543 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.610 -13.602 -4.362 1.00 0.00 H new ATOM 354 N ILE A 22 -2.122 -11.783 -7.793 1.00 0.00 N ATOM 355 CA ILE A 22 -2.564 -12.487 -9.007 1.00 0.00 C ATOM 356 C ILE A 22 -1.577 -12.235 -10.171 1.00 0.00 C ATOM 357 O ILE A 22 -1.519 -13.019 -11.115 1.00 0.00 O ATOM 358 CB ILE A 22 -4.026 -12.079 -9.353 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.958 -12.218 -8.119 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.573 -12.916 -10.526 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.408 -11.764 -8.342 1.00 0.00 C ATOM 0 H ILE A 22 -2.444 -10.816 -7.752 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.563 -13.562 -8.829 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.007 -11.031 -9.653 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.965 -13.262 -7.804 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.535 -11.640 -7.297 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.596 -12.610 -10.746 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.950 -12.759 -11.407 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.561 -13.972 -10.256 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.978 -11.901 -7.423 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.420 -10.711 -8.623 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.857 -12.358 -9.138 1.00 0.00 H new ATOM 373 N THR A 23 -0.766 -11.167 -10.094 1.00 0.00 N ATOM 374 CA THR A 23 0.106 -10.697 -11.190 1.00 0.00 C ATOM 375 C THR A 23 1.531 -10.329 -10.767 1.00 0.00 C ATOM 376 O THR A 23 2.417 -10.316 -11.621 1.00 0.00 O ATOM 377 CB THR A 23 -0.490 -9.449 -11.860 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.635 -8.432 -10.894 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.849 -9.694 -12.518 1.00 0.00 C ATOM 0 H THR A 23 -0.695 -10.593 -9.254 1.00 0.00 H new ATOM 0 HA THR A 23 0.161 -11.550 -11.866 1.00 0.00 H new ATOM 0 HB THR A 23 0.202 -9.161 -12.652 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.510 -8.515 -10.461 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.207 -8.769 -12.970 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.748 -10.458 -13.288 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.562 -10.030 -11.765 1.00 0.00 H new ATOM 387 N ASN A 24 1.759 -10.053 -9.475 1.00 0.00 N ATOM 388 CA ASN A 24 2.961 -9.485 -8.851 1.00 0.00 C ATOM 389 C ASN A 24 3.063 -7.951 -8.994 1.00 0.00 C ATOM 390 O ASN A 24 4.065 -7.378 -8.566 1.00 0.00 O ATOM 391 CB ASN A 24 4.267 -10.193 -9.278 1.00 0.00 C ATOM 392 CG ASN A 24 4.217 -11.711 -9.196 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.517 -12.312 -8.177 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.853 -12.362 -10.281 1.00 0.00 N ATOM 0 H ASN A 24 1.039 -10.239 -8.776 1.00 0.00 H new ATOM 0 HA ASN A 24 2.837 -9.684 -7.787 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.504 -9.905 -10.302 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.082 -9.834 -8.649 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.819 -13.381 -10.277 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.605 -11.847 -11.126 1.00 0.00 H new ATOM 401 N ALA A 25 2.063 -7.266 -9.578 1.00 0.00 N ATOM 402 CA ALA A 25 2.106 -5.807 -9.719 1.00 0.00 C ATOM 403 C ALA A 25 2.122 -5.108 -8.346 1.00 0.00 C ATOM 404 O ALA A 25 1.365 -5.483 -7.454 1.00 0.00 O ATOM 405 CB ALA A 25 0.912 -5.355 -10.568 1.00 0.00 C ATOM 0 H ALA A 25 1.221 -7.700 -9.957 1.00 0.00 H new ATOM 0 HA ALA A 25 3.030 -5.521 -10.221 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.934 -4.271 -10.679 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.967 -5.822 -11.551 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.016 -5.650 -10.078 1.00 0.00 H new ATOM 411 N SER A 26 2.959 -4.079 -8.167 1.00 0.00 N ATOM 412 CA SER A 26 3.172 -3.401 -6.879 1.00 0.00 C ATOM 413 C SER A 26 2.952 -1.892 -6.993 1.00 0.00 C ATOM 414 O SER A 26 3.643 -1.248 -7.785 1.00 0.00 O ATOM 415 CB SER A 26 4.593 -3.679 -6.376 1.00 0.00 C ATOM 416 OG SER A 26 5.535 -3.138 -7.282 1.00 0.00 O ATOM 0 H SER A 26 3.517 -3.686 -8.925 1.00 0.00 H new ATOM 0 HA SER A 26 2.444 -3.794 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.731 -3.240 -5.388 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.749 -4.753 -6.273 1.00 0.00 H new ATOM 0 HG SER A 26 5.176 -2.316 -7.675 1.00 0.00 H new ATOM 422 N GLN A 27 2.038 -1.330 -6.194 1.00 0.00 N ATOM 423 CA GLN A 27 1.697 0.097 -6.214 1.00 0.00 C ATOM 424 C GLN A 27 1.604 0.688 -4.806 1.00 0.00 C ATOM 425 O GLN A 27 1.143 0.041 -3.866 1.00 0.00 O ATOM 426 CB GLN A 27 0.350 0.316 -6.925 1.00 0.00 C ATOM 427 CG GLN A 27 0.386 0.021 -8.430 1.00 0.00 C ATOM 428 CD GLN A 27 -0.914 0.462 -9.098 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.969 1.464 -9.791 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.009 -0.247 -8.897 1.00 0.00 N ATOM 0 H GLN A 27 1.506 -1.862 -5.505 1.00 0.00 H new ATOM 0 HA GLN A 27 2.499 0.603 -6.752 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.403 -0.319 -6.458 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.035 1.348 -6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.229 0.539 -8.887 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.541 -1.046 -8.593 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.974 -1.087 -8.319 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.890 0.045 -9.320 1.00 0.00 H new