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= 0.884 K(o=1.6,f=-5.5!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 0.762 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= -0.439 X(o=-0.44,f=-0.035) USER MOD Single : A 24 ASN : amide:sc= 0.844 K(o=0.84,f=-0.12) USER MOD Single : A 26 SER OG : rot 35:sc= 0.333 USER MOD Single : A 27 GLN : amide:sc= 0.998 K(o=1,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.731 0.592 3.053 1.00 0.00 N ATOM 246 CA VAL A 16 4.579 -0.312 2.917 1.00 0.00 C ATOM 247 C VAL A 16 3.715 0.108 1.734 1.00 0.00 C ATOM 248 O VAL A 16 3.350 1.278 1.576 1.00 0.00 O ATOM 249 CB VAL A 16 3.733 -0.346 4.212 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.341 -0.979 4.034 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.457 -1.170 5.280 1.00 0.00 C ATOM 0 HA VAL A 16 4.961 -1.317 2.740 1.00 0.00 H new ATOM 0 HB VAL A 16 3.603 0.698 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.811 -0.965 4.986 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.775 -0.412 3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.450 -2.009 3.694 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.858 -1.192 6.191 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.603 -2.187 4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.426 -0.718 5.493 1.00 0.00 H new ATOM 261 N TYR A 17 3.374 -0.890 0.923 1.00 0.00 N ATOM 262 CA TYR A 17 2.580 -0.783 -0.294 1.00 0.00 C ATOM 263 C TYR A 17 1.649 -1.998 -0.416 1.00 0.00 C ATOM 264 O TYR A 17 1.673 -2.898 0.424 1.00 0.00 O ATOM 265 CB TYR A 17 3.552 -0.675 -1.486 1.00 0.00 C ATOM 266 CG TYR A 17 4.430 -1.887 -1.738 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.645 -1.989 -1.039 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.088 -2.864 -2.696 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.552 -3.020 -1.333 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.990 -3.904 -2.988 1.00 0.00 C ATOM 271 CZ TYR A 17 6.239 -3.962 -2.333 1.00 0.00 C ATOM 272 OH TYR A 17 7.126 -4.945 -2.648 1.00 0.00 O ATOM 0 H TYR A 17 3.662 -1.850 1.110 1.00 0.00 H new ATOM 0 HA TYR A 17 1.945 0.103 -0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.971 -0.478 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.197 0.190 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.883 -1.269 -0.270 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.136 -2.814 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.486 -3.091 -0.795 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.726 -4.659 -3.714 1.00 0.00 H new ATOM 0 HH TYR A 17 6.752 -5.509 -3.357 1.00 0.00 H new ATOM 282 N TYR A 18 0.847 -2.047 -1.479 1.00 0.00 N ATOM 283 CA TYR A 18 -0.046 -3.170 -1.767 1.00 0.00 C ATOM 284 C TYR A 18 0.336 -3.818 -3.096 1.00 0.00 C ATOM 285 O TYR A 18 0.622 -3.147 -4.091 1.00 0.00 O ATOM 286 CB TYR A 18 -1.510 -2.731 -1.642 1.00 0.00 C ATOM 287 CG TYR A 18 -1.832 -2.434 -0.188 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.329 -1.261 0.400 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.476 -3.393 0.617 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.355 -1.095 1.790 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.604 -3.181 2.001 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.004 -2.052 2.600 1.00 0.00 C ATOM 293 OH TYR A 18 -2.064 -1.895 3.949 1.00 0.00 O ATOM 0 H TYR A 18 0.798 -1.300 -2.172 1.00 0.00 H new ATOM 0 HA TYR A 18 0.072 -3.959 -1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.688 -1.845 -2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.168 -3.514 -2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.919 -0.481 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.872 -4.293 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.880 -0.237 2.242 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.161 -3.881 2.606 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.549 -2.649 4.345 1.00 0.00 H new ATOM 303 N PHE A 19 0.377 -5.148 -3.071 1.00 0.00 N ATOM 304 CA PHE A 19 0.911 -6.009 -4.114 1.00 0.00 C ATOM 305 C PHE A 19 -0.154 -6.978 -4.610 1.00 0.00 C ATOM 306 O PHE A 19 -0.820 -7.642 -3.817 1.00 0.00 O ATOM 307 CB PHE A 19 2.101 -6.746 -3.499 1.00 0.00 C ATOM 308 CG PHE A 19 2.772 -7.785 -4.368 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.300 -9.114 -4.401 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.939 -7.439 -5.066 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.032 -10.098 -5.090 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.662 -8.416 -5.760 1.00 0.00 C ATOM 313 CZ PHE A 19 4.220 -9.752 -5.760 1.00 0.00 C ATOM 0 H PHE A 19 0.018 -5.679 -2.278 1.00 0.00 H new ATOM 0 HA PHE A 19 1.227 -5.433 -4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.849 -6.007 -3.212 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.765 -7.232 -2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.380 -9.375 -3.899 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.281 -6.415 -5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.682 -11.120 -5.105 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.560 -8.144 -6.296 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.792 -10.511 -6.274 1.00 0.00 H new ATOM 323 N ASN A 20 -0.313 -7.058 -5.929 1.00 0.00 N ATOM 324 CA ASN A 20 -1.240 -7.969 -6.567 1.00 0.00 C ATOM 325 C ASN A 20 -0.627 -9.367 -6.709 1.00 0.00 C ATOM 326 O ASN A 20 0.158 -9.621 -7.626 1.00 0.00 O ATOM 327 CB ASN A 20 -1.672 -7.395 -7.912 1.00 0.00 C ATOM 328 CG ASN A 20 -2.782 -8.253 -8.481 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.520 -9.231 -9.166 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.019 -7.937 -8.163 1.00 0.00 N ATOM 0 H ASN A 20 0.209 -6.480 -6.588 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.126 -8.079 -5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.015 -6.368 -7.790 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.826 -7.369 -8.599 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.793 -8.515 -8.490 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.204 -7.114 -7.590 1.00 0.00 H new ATOM 337 N HIS A 21 -1.007 -10.296 -5.828 1.00 0.00 N ATOM 338 CA HIS A 21 -0.439 -11.648 -5.827 1.00 0.00 C ATOM 339 C HIS A 21 -0.831 -12.505 -7.045 1.00 0.00 C ATOM 340 O HIS A 21 -0.318 -13.612 -7.186 1.00 0.00 O ATOM 341 CB HIS A 21 -0.748 -12.342 -4.492 1.00 0.00 C ATOM 342 CG HIS A 21 -2.149 -12.895 -4.364 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.182 -12.318 -3.630 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.597 -14.059 -4.920 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.233 -13.137 -3.766 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.915 -14.190 -4.539 1.00 0.00 N ATOM 0 H HIS A 21 -1.708 -10.137 -5.104 1.00 0.00 H new ATOM 0 HA HIS A 21 0.641 -11.537 -5.926 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.038 -13.157 -4.352 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.580 -11.631 -3.683 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.031 -14.742 -5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.202 -12.974 -3.317 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.540 -14.953 -4.798 1.00 0.00 H new ATOM 354 N ILE A 22 -1.710 -12.008 -7.928 1.00 0.00 N ATOM 355 CA ILE A 22 -2.131 -12.694 -9.158 1.00 0.00 C ATOM 356 C ILE A 22 -1.245 -12.268 -10.352 1.00 0.00 C ATOM 357 O ILE A 22 -1.163 -12.989 -11.344 1.00 0.00 O ATOM 358 CB ILE A 22 -3.648 -12.445 -9.403 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.485 -12.821 -8.150 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.156 -13.225 -10.631 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.986 -12.516 -8.259 1.00 0.00 C ATOM 0 H ILE A 22 -2.157 -11.100 -7.804 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.994 -13.770 -9.048 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.772 -11.380 -9.599 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.359 -13.886 -7.953 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.082 -12.288 -7.289 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.219 -13.028 -10.773 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.607 -12.907 -11.517 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.003 -14.293 -10.473 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.486 -12.813 -7.337 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.129 -11.448 -8.422 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.410 -13.071 -9.096 1.00 0.00 H new ATOM 373 N THR A 23 -0.552 -11.121 -10.258 1.00 0.00 N ATOM 374 CA THR A 23 0.170 -10.492 -11.385 1.00 0.00 C ATOM 375 C THR A 23 1.563 -9.957 -11.047 1.00 0.00 C ATOM 376 O THR A 23 2.287 -9.580 -11.965 1.00 0.00 O ATOM 377 CB THR A 23 -0.626 -9.303 -11.947 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.790 -8.350 -10.923 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.001 -9.682 -12.497 1.00 0.00 C ATOM 0 H THR A 23 -0.474 -10.595 -9.388 1.00 0.00 H new ATOM 0 HA THR A 23 0.281 -11.304 -12.104 1.00 0.00 H new ATOM 0 HB THR A 23 -0.055 -8.908 -12.787 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.153 -8.787 -10.124 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.500 -8.790 -12.875 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.883 -10.402 -13.307 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.601 -10.125 -11.702 1.00 0.00 H new ATOM 387 N ASN A 24 1.937 -9.882 -9.762 1.00 0.00 N ATOM 388 CA ASN A 24 3.143 -9.207 -9.271 1.00 0.00 C ATOM 389 C ASN A 24 3.103 -7.668 -9.467 1.00 0.00 C ATOM 390 O ASN A 24 4.134 -7.009 -9.311 1.00 0.00 O ATOM 391 CB ASN A 24 4.396 -9.914 -9.846 1.00 0.00 C ATOM 392 CG ASN A 24 5.660 -9.814 -9.000 1.00 0.00 C ATOM 393 OD1 ASN A 24 6.161 -10.799 -8.483 1.00 0.00 O ATOM 394 ND2 ASN A 24 6.221 -8.636 -8.842 1.00 0.00 N ATOM 0 H ASN A 24 1.389 -10.304 -9.012 1.00 0.00 H new ATOM 0 HA ASN A 24 3.194 -9.305 -8.187 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.161 -10.968 -9.991 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.606 -9.496 -10.831 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.073 -8.547 -8.288 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.804 -7.811 -9.273 1.00 0.00 H new ATOM 401 N ALA A 25 1.949 -7.061 -9.800 1.00 0.00 N ATOM 402 CA ALA A 25 1.834 -5.597 -9.776 1.00 0.00 C ATOM 403 C ALA A 25 1.949 -5.044 -8.336 1.00 0.00 C ATOM 404 O ALA A 25 1.670 -5.755 -7.370 1.00 0.00 O ATOM 405 CB ALA A 25 0.518 -5.184 -10.445 1.00 0.00 C ATOM 0 H ALA A 25 1.101 -7.552 -10.083 1.00 0.00 H new ATOM 0 HA ALA A 25 2.662 -5.163 -10.337 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.427 -4.098 -10.430 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.509 -5.535 -11.477 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.319 -5.625 -9.904 1.00 0.00 H new ATOM 411 N SER A 26 2.332 -3.771 -8.172 1.00 0.00 N ATOM 412 CA SER A 26 2.571 -3.153 -6.855 1.00 0.00 C ATOM 413 C SER A 26 2.300 -1.648 -6.873 1.00 0.00 C ATOM 414 O SER A 26 2.838 -0.958 -7.744 1.00 0.00 O ATOM 415 CB SER A 26 4.025 -3.380 -6.426 1.00 0.00 C ATOM 416 OG SER A 26 4.911 -2.831 -7.385 1.00 0.00 O ATOM 0 H SER A 26 2.487 -3.134 -8.953 1.00 0.00 H new ATOM 0 HA SER A 26 1.885 -3.623 -6.151 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.200 -2.920 -5.453 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.216 -4.447 -6.313 1.00 0.00 H new ATOM 0 HG SER A 26 4.518 -2.017 -7.765 1.00 0.00 H new ATOM 422 N GLN A 27 1.508 -1.137 -5.919 1.00 0.00 N ATOM 423 CA GLN A 27 1.113 0.274 -5.829 1.00 0.00 C ATOM 424 C GLN A 27 1.062 0.773 -4.379 1.00 0.00 C ATOM 425 O GLN A 27 0.800 0.017 -3.444 1.00 0.00 O ATOM 426 CB GLN A 27 -0.268 0.484 -6.488 1.00 0.00 C ATOM 427 CG GLN A 27 -0.265 0.374 -8.021 1.00 0.00 C ATOM 428 CD GLN A 27 0.534 1.494 -8.685 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.031 2.570 -8.955 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.810 1.288 -8.944 1.00 0.00 N ATOM 0 H GLN A 27 1.115 -1.709 -5.171 1.00 0.00 H new ATOM 0 HA GLN A 27 1.873 0.851 -6.356 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.965 -0.251 -6.085 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.645 1.468 -6.207 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.154 -0.589 -8.312 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.292 0.399 -8.386 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.237 0.389 -8.720 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.370 2.027 -9.368 1.00 0.00 H new