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= 0.986 K(o=1.9,f=-4.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -54:sc= 0.964 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= -0.107 X(o=-0.11,f=-0.012) USER MOD Single : A 24 ASN : amide:sc= 0.319 K(o=0.32,f=-0.72) USER MOD Single : A 26 SER OG : rot 34:sc= 0.699 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.847 1.219 2.841 1.00 0.00 N ATOM 246 CA VAL A 16 4.658 0.363 2.693 1.00 0.00 C ATOM 247 C VAL A 16 3.963 0.654 1.366 1.00 0.00 C ATOM 248 O VAL A 16 3.877 1.799 0.926 1.00 0.00 O ATOM 249 CB VAL A 16 3.683 0.565 3.882 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.254 0.046 3.643 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.219 -0.178 5.111 1.00 0.00 C ATOM 0 HA VAL A 16 4.978 -0.679 2.696 1.00 0.00 H new ATOM 0 HB VAL A 16 3.626 1.645 4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.647 0.232 4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.817 0.563 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.285 -1.025 3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.535 -0.037 5.948 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.303 -1.241 4.886 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.201 0.215 5.375 1.00 0.00 H new ATOM 261 N TYR A 17 3.467 -0.413 0.740 1.00 0.00 N ATOM 262 CA TYR A 17 2.733 -0.382 -0.520 1.00 0.00 C ATOM 263 C TYR A 17 1.704 -1.517 -0.577 1.00 0.00 C ATOM 264 O TYR A 17 1.599 -2.336 0.337 1.00 0.00 O ATOM 265 CB TYR A 17 3.740 -0.466 -1.683 1.00 0.00 C ATOM 266 CG TYR A 17 4.541 -1.752 -1.781 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.702 -1.883 -1.001 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.181 -2.777 -2.683 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.551 -2.988 -1.172 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.021 -3.894 -2.851 1.00 0.00 C ATOM 271 CZ TYR A 17 6.228 -3.981 -2.122 1.00 0.00 C ATOM 272 OH TYR A 17 7.061 -5.039 -2.309 1.00 0.00 O ATOM 0 H TYR A 17 3.571 -1.357 1.112 1.00 0.00 H new ATOM 0 HA TYR A 17 2.177 0.552 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.197 -0.328 -2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.438 0.367 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.943 -1.129 -0.266 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.261 -2.704 -3.244 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.449 -3.078 -0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.744 -4.682 -3.535 1.00 0.00 H new ATOM 0 HH TYR A 17 6.690 -5.630 -2.998 1.00 0.00 H new ATOM 282 N TYR A 18 0.969 -1.589 -1.682 1.00 0.00 N ATOM 283 CA TYR A 18 -0.001 -2.631 -1.987 1.00 0.00 C ATOM 284 C TYR A 18 0.444 -3.443 -3.190 1.00 0.00 C ATOM 285 O TYR A 18 0.864 -2.901 -4.211 1.00 0.00 O ATOM 286 CB TYR A 18 -1.379 -2.001 -2.182 1.00 0.00 C ATOM 287 CG TYR A 18 -1.823 -1.428 -0.864 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.382 -2.294 0.093 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.476 -0.107 -0.523 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.628 -1.831 1.392 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.653 0.335 0.794 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.248 -0.520 1.746 1.00 0.00 C ATOM 293 OH TYR A 18 -2.508 -0.072 2.999 1.00 0.00 O ATOM 0 H TYR A 18 1.038 -0.890 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.068 -3.328 -1.152 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.336 -1.220 -2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.092 -2.747 -2.532 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.621 -3.313 -0.173 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.076 0.561 -1.272 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.105 -2.473 2.117 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.335 1.327 1.080 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.186 0.849 3.091 1.00 0.00 H new ATOM 303 N PHE A 19 0.355 -4.760 -3.035 1.00 0.00 N ATOM 304 CA PHE A 19 0.860 -5.762 -3.951 1.00 0.00 C ATOM 305 C PHE A 19 -0.290 -6.672 -4.377 1.00 0.00 C ATOM 306 O PHE A 19 -0.901 -7.349 -3.551 1.00 0.00 O ATOM 307 CB PHE A 19 1.981 -6.522 -3.238 1.00 0.00 C ATOM 308 CG PHE A 19 2.622 -7.605 -4.072 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.626 -7.256 -4.994 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.233 -8.952 -3.925 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.264 -8.252 -5.746 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.871 -9.949 -4.684 1.00 0.00 C ATOM 313 CZ PHE A 19 3.891 -9.600 -5.588 1.00 0.00 C ATOM 0 H PHE A 19 -0.098 -5.174 -2.220 1.00 0.00 H new ATOM 0 HA PHE A 19 1.269 -5.318 -4.859 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.749 -5.812 -2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.580 -6.969 -2.328 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.905 -6.221 -5.122 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.448 -9.217 -3.232 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.042 -7.985 -6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.578 -10.983 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.389 -10.368 -6.162 1.00 0.00 H new ATOM 323 N ASN A 20 -0.618 -6.658 -5.666 1.00 0.00 N ATOM 324 CA ASN A 20 -1.599 -7.548 -6.251 1.00 0.00 C ATOM 325 C ASN A 20 -1.017 -8.961 -6.381 1.00 0.00 C ATOM 326 O ASN A 20 -0.324 -9.269 -7.350 1.00 0.00 O ATOM 327 CB ASN A 20 -2.060 -6.981 -7.593 1.00 0.00 C ATOM 328 CG ASN A 20 -3.193 -7.823 -8.143 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.954 -8.838 -8.785 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.432 -7.456 -7.887 1.00 0.00 N ATOM 0 H ASN A 20 -0.199 -6.015 -6.338 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.473 -7.623 -5.604 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.388 -5.949 -7.469 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.229 -6.968 -8.298 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.211 -8.021 -8.225 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.612 -6.607 -7.351 1.00 0.00 H new ATOM 337 N HIS A 21 -1.310 -9.841 -5.426 1.00 0.00 N ATOM 338 CA HIS A 21 -0.796 -11.211 -5.397 1.00 0.00 C ATOM 339 C HIS A 21 -1.366 -12.133 -6.491 1.00 0.00 C ATOM 340 O HIS A 21 -1.019 -13.312 -6.516 1.00 0.00 O ATOM 341 CB HIS A 21 -0.982 -11.778 -3.984 1.00 0.00 C ATOM 342 CG HIS A 21 -2.417 -11.957 -3.553 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.100 -11.117 -2.676 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.238 -12.984 -3.918 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.316 -11.656 -2.522 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.432 -12.776 -3.261 1.00 0.00 N ATOM 0 H HIS A 21 -1.920 -9.620 -4.639 1.00 0.00 H new ATOM 0 HA HIS A 21 0.266 -11.170 -5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.478 -12.743 -3.927 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.485 -11.116 -3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.000 -13.797 -4.588 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.095 -11.250 -1.893 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.260 -13.368 -3.324 1.00 0.00 H new ATOM 354 N ILE A 22 -2.208 -11.624 -7.405 1.00 0.00 N ATOM 355 CA ILE A 22 -2.671 -12.361 -8.593 1.00 0.00 C ATOM 356 C ILE A 22 -1.801 -12.025 -9.827 1.00 0.00 C ATOM 357 O ILE A 22 -1.752 -12.808 -10.773 1.00 0.00 O ATOM 358 CB ILE A 22 -4.189 -12.105 -8.808 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.978 -12.576 -7.558 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.722 -12.799 -10.077 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.500 -12.397 -7.637 1.00 0.00 C ATOM 0 H ILE A 22 -2.590 -10.681 -7.340 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.550 -13.433 -8.436 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.332 -11.034 -8.949 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.761 -13.631 -7.388 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.609 -12.031 -6.689 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.787 -12.592 -10.185 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.188 -12.422 -10.949 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.569 -13.875 -9.995 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.957 -12.756 -6.715 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.736 -11.341 -7.771 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.890 -12.966 -8.481 1.00 0.00 H new ATOM 373 N THR A 23 -1.078 -10.895 -9.814 1.00 0.00 N ATOM 374 CA THR A 23 -0.345 -10.368 -10.986 1.00 0.00 C ATOM 375 C THR A 23 1.087 -9.907 -10.701 1.00 0.00 C ATOM 376 O THR A 23 1.885 -9.833 -11.634 1.00 0.00 O ATOM 377 CB THR A 23 -1.084 -9.163 -11.586 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.207 -8.161 -10.603 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.478 -9.502 -12.119 1.00 0.00 C ATOM 0 H THR A 23 -0.982 -10.312 -8.983 1.00 0.00 H new ATOM 0 HA THR A 23 -0.297 -11.216 -11.669 1.00 0.00 H new ATOM 0 HB THR A 23 -0.491 -8.824 -12.435 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.630 -8.537 -9.803 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.940 -8.603 -12.527 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.395 -10.255 -12.902 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.094 -9.889 -11.307 1.00 0.00 H new ATOM 387 N ASN A 24 1.419 -9.625 -9.435 1.00 0.00 N ATOM 388 CA ASN A 24 2.632 -8.980 -8.916 1.00 0.00 C ATOM 389 C ASN A 24 2.616 -7.443 -9.070 1.00 0.00 C ATOM 390 O ASN A 24 3.627 -6.804 -8.778 1.00 0.00 O ATOM 391 CB ASN A 24 3.937 -9.605 -9.458 1.00 0.00 C ATOM 392 CG ASN A 24 3.984 -11.123 -9.378 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.411 -11.706 -8.394 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.560 -11.794 -10.429 1.00 0.00 N ATOM 0 H ASN A 24 0.783 -9.866 -8.675 1.00 0.00 H new ATOM 0 HA ASN A 24 2.621 -9.182 -7.845 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.066 -9.303 -10.497 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.780 -9.197 -8.901 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.586 -12.814 -10.428 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.206 -11.294 -11.244 1.00 0.00 H new ATOM 401 N ALA A 25 1.510 -6.827 -9.524 1.00 0.00 N ATOM 402 CA ALA A 25 1.444 -5.370 -9.666 1.00 0.00 C ATOM 403 C ALA A 25 1.560 -4.670 -8.299 1.00 0.00 C ATOM 404 O ALA A 25 0.841 -5.018 -7.365 1.00 0.00 O ATOM 405 CB ALA A 25 0.142 -4.988 -10.383 1.00 0.00 C ATOM 0 H ALA A 25 0.657 -7.316 -9.796 1.00 0.00 H new ATOM 0 HA ALA A 25 2.289 -5.032 -10.266 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.090 -3.905 -10.490 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.120 -5.452 -11.369 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.710 -5.336 -9.800 1.00 0.00 H new ATOM 411 N SER A 26 2.450 -3.679 -8.175 1.00 0.00 N ATOM 412 CA SER A 26 2.728 -2.973 -6.917 1.00 0.00 C ATOM 413 C SER A 26 2.448 -1.474 -7.034 1.00 0.00 C ATOM 414 O SER A 26 3.061 -0.816 -7.877 1.00 0.00 O ATOM 415 CB SER A 26 4.185 -3.186 -6.501 1.00 0.00 C ATOM 416 OG SER A 26 5.037 -2.655 -7.497 1.00 0.00 O ATOM 0 H SER A 26 3.007 -3.339 -8.959 1.00 0.00 H new ATOM 0 HA SER A 26 2.063 -3.386 -6.159 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.377 -2.700 -5.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.385 -4.249 -6.364 1.00 0.00 H new ATOM 0 HG SER A 26 4.623 -1.859 -7.891 1.00 0.00 H new ATOM 422 N GLN A 27 1.580 -0.938 -6.169 1.00 0.00 N ATOM 423 CA GLN A 27 1.207 0.481 -6.121 1.00 0.00 C ATOM 424 C GLN A 27 1.253 0.993 -4.676 1.00 0.00 C ATOM 425 O GLN A 27 0.948 0.254 -3.743 1.00 0.00 O ATOM 426 CB GLN A 27 -0.197 0.660 -6.725 1.00 0.00 C ATOM 427 CG GLN A 27 -0.170 0.560 -8.259 1.00 0.00 C ATOM 428 CD GLN A 27 -1.558 0.711 -8.874 1.00 0.00 C ATOM 429 OE1 GLN A 27 -2.167 -0.246 -9.324 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.101 1.910 -8.923 1.00 0.00 N ATOM 0 H GLN A 27 1.103 -1.496 -5.461 1.00 0.00 H new ATOM 0 HA GLN A 27 1.918 1.065 -6.706 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.867 -0.100 -6.322 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.600 1.629 -6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.488 1.331 -8.660 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.251 -0.402 -8.551 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.597 2.714 -8.549 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.026 2.035 -9.335 1.00 0.00 H new