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= 0.923 K(o=1.9,f=-5.2!) USER MOD Set 1.2: A 23 THR OG1 : rot -50:sc= 0.991 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= -0.114 X(o=-0.11,f=-0.11) USER MOD Single : A 24 ASN : amide:sc= 0.229 K(o=0.23,f=-0.56) USER MOD Single : A 26 SER OG : rot 25:sc= 0.517 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.566 1.352 2.457 1.00 0.00 N ATOM 246 CA VAL A 16 4.368 0.504 2.343 1.00 0.00 C ATOM 247 C VAL A 16 3.788 0.622 0.937 1.00 0.00 C ATOM 248 O VAL A 16 3.753 1.706 0.359 1.00 0.00 O ATOM 249 CB VAL A 16 3.330 0.919 3.410 1.00 0.00 C ATOM 250 CG1 VAL A 16 1.877 0.525 3.104 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.699 0.269 4.749 1.00 0.00 C ATOM 0 HA VAL A 16 4.637 -0.538 2.517 1.00 0.00 H new ATOM 0 HB VAL A 16 3.368 2.008 3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.230 0.862 3.914 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.562 0.991 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.806 -0.559 3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.970 0.558 5.507 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.698 -0.815 4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.691 0.602 5.054 1.00 0.00 H new ATOM 261 N TYR A 17 3.312 -0.506 0.406 1.00 0.00 N ATOM 262 CA TYR A 17 2.691 -0.606 -0.913 1.00 0.00 C ATOM 263 C TYR A 17 1.615 -1.691 -0.919 1.00 0.00 C ATOM 264 O TYR A 17 1.378 -2.364 0.084 1.00 0.00 O ATOM 265 CB TYR A 17 3.761 -0.885 -1.986 1.00 0.00 C ATOM 266 CG TYR A 17 4.515 -2.193 -1.828 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.616 -2.229 -0.954 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.154 -3.350 -2.554 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.384 -3.397 -0.826 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.920 -4.526 -2.424 1.00 0.00 C ATOM 271 CZ TYR A 17 6.043 -4.548 -1.568 1.00 0.00 C ATOM 272 OH TYR A 17 6.764 -5.692 -1.427 1.00 0.00 O ATOM 0 H TYR A 17 3.350 -1.399 0.897 1.00 0.00 H new ATOM 0 HA TYR A 17 2.211 0.344 -1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.281 -0.878 -2.964 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.481 -0.067 -1.978 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.872 -1.352 -0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.294 -3.333 -3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.235 -3.415 -0.161 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.648 -5.411 -2.980 1.00 0.00 H new ATOM 0 HH TYR A 17 6.393 -6.387 -2.010 1.00 0.00 H new ATOM 282 N TYR A 18 0.981 -1.867 -2.076 1.00 0.00 N ATOM 283 CA TYR A 18 -0.056 -2.854 -2.324 1.00 0.00 C ATOM 284 C TYR A 18 0.341 -3.672 -3.553 1.00 0.00 C ATOM 285 O TYR A 18 0.747 -3.129 -4.583 1.00 0.00 O ATOM 286 CB TYR A 18 -1.408 -2.139 -2.430 1.00 0.00 C ATOM 287 CG TYR A 18 -1.696 -1.330 -1.175 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.142 -0.042 -1.026 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.402 -1.913 -0.107 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.199 0.616 0.213 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.527 -1.226 1.113 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.893 0.023 1.289 1.00 0.00 C ATOM 293 OH TYR A 18 -1.975 0.660 2.487 1.00 0.00 O ATOM 0 H TYR A 18 1.188 -1.300 -2.898 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.163 -3.566 -1.505 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.408 -1.481 -3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.200 -2.872 -2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.671 0.441 -1.869 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.848 -2.889 -0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.714 1.572 0.342 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.108 -1.654 1.916 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.489 0.111 3.115 1.00 0.00 H new ATOM 303 N PHE A 19 0.272 -4.993 -3.409 1.00 0.00 N ATOM 304 CA PHE A 19 0.786 -5.992 -4.332 1.00 0.00 C ATOM 305 C PHE A 19 -0.336 -6.897 -4.826 1.00 0.00 C ATOM 306 O PHE A 19 -1.081 -7.472 -4.030 1.00 0.00 O ATOM 307 CB PHE A 19 1.837 -6.804 -3.582 1.00 0.00 C ATOM 308 CG PHE A 19 2.572 -7.863 -4.377 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.783 -7.550 -5.020 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.088 -9.184 -4.405 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.523 -8.557 -5.660 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.836 -10.196 -5.033 1.00 0.00 C ATOM 313 CZ PHE A 19 4.060 -9.884 -5.649 1.00 0.00 C ATOM 0 H PHE A 19 -0.172 -5.416 -2.594 1.00 0.00 H new ATOM 0 HA PHE A 19 1.223 -5.513 -5.208 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.574 -6.112 -3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.352 -7.290 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.145 -6.532 -5.021 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.141 -9.421 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.448 -8.312 -6.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.470 -11.212 -5.042 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.645 -10.664 -6.114 1.00 0.00 H new ATOM 323 N ASN A 20 -0.440 -7.033 -6.144 1.00 0.00 N ATOM 324 CA ASN A 20 -1.340 -7.964 -6.791 1.00 0.00 C ATOM 325 C ASN A 20 -0.762 -9.385 -6.763 1.00 0.00 C ATOM 326 O ASN A 20 -0.034 -9.782 -7.676 1.00 0.00 O ATOM 327 CB ASN A 20 -1.614 -7.477 -8.214 1.00 0.00 C ATOM 328 CG ASN A 20 -2.708 -8.316 -8.839 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.432 -9.356 -9.419 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.954 -7.916 -8.696 1.00 0.00 N ATOM 0 H ASN A 20 0.114 -6.484 -6.801 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.287 -8.005 -6.253 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.911 -6.428 -8.199 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.705 -7.543 -8.812 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.717 -8.478 -9.074 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.157 -7.044 -8.208 1.00 0.00 H new ATOM 337 N HIS A 21 -1.112 -10.187 -5.751 1.00 0.00 N ATOM 338 CA HIS A 21 -0.647 -11.581 -5.652 1.00 0.00 C ATOM 339 C HIS A 21 -1.310 -12.555 -6.652 1.00 0.00 C ATOM 340 O HIS A 21 -1.316 -13.761 -6.423 1.00 0.00 O ATOM 341 CB HIS A 21 -0.611 -12.060 -4.185 1.00 0.00 C ATOM 342 CG HIS A 21 -1.832 -11.805 -3.340 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.795 -11.326 -2.026 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.124 -12.053 -3.699 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.078 -11.291 -1.629 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.896 -11.714 -2.610 1.00 0.00 N ATOM 0 H HIS A 21 -1.718 -9.896 -4.984 1.00 0.00 H new ATOM 0 HA HIS A 21 0.389 -11.589 -5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.421 -13.133 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.241 -11.586 -3.697 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.472 -12.438 -4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.408 -10.967 -0.653 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.913 -11.773 -2.556 1.00 0.00 H new ATOM 354 N ILE A 22 -1.847 -12.042 -7.770 1.00 0.00 N ATOM 355 CA ILE A 22 -2.320 -12.824 -8.924 1.00 0.00 C ATOM 356 C ILE A 22 -1.389 -12.587 -10.141 1.00 0.00 C ATOM 357 O ILE A 22 -1.340 -13.412 -11.049 1.00 0.00 O ATOM 358 CB ILE A 22 -3.815 -12.509 -9.215 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.676 -12.698 -7.938 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.354 -13.382 -10.366 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.177 -12.431 -8.117 1.00 0.00 C ATOM 0 H ILE A 22 -1.968 -11.038 -7.900 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.273 -13.889 -8.698 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.882 -11.466 -9.524 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.545 -13.719 -7.579 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.295 -12.035 -7.161 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.401 -13.140 -10.547 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.776 -13.190 -11.270 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.267 -14.434 -10.096 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.690 -12.590 -7.169 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.327 -11.402 -8.443 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.581 -13.111 -8.867 1.00 0.00 H new ATOM 373 N THR A 23 -0.602 -11.498 -10.143 1.00 0.00 N ATOM 374 CA THR A 23 0.258 -11.074 -11.268 1.00 0.00 C ATOM 375 C THR A 23 1.679 -10.673 -10.865 1.00 0.00 C ATOM 376 O THR A 23 2.570 -10.712 -11.713 1.00 0.00 O ATOM 377 CB THR A 23 -0.343 -9.859 -11.990 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.487 -8.802 -11.066 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.701 -10.143 -12.635 1.00 0.00 C ATOM 0 H THR A 23 -0.543 -10.869 -9.342 1.00 0.00 H new ATOM 0 HA THR A 23 0.309 -11.956 -11.906 1.00 0.00 H new ATOM 0 HB THR A 23 0.343 -9.598 -12.796 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.943 -9.129 -10.263 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.066 -9.241 -13.127 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.595 -10.940 -13.371 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.411 -10.450 -11.867 1.00 0.00 H new ATOM 387 N ASN A 24 1.898 -10.311 -9.593 1.00 0.00 N ATOM 388 CA ASN A 24 3.095 -9.701 -9.005 1.00 0.00 C ATOM 389 C ASN A 24 3.207 -8.179 -9.242 1.00 0.00 C ATOM 390 O ASN A 24 4.247 -7.604 -8.923 1.00 0.00 O ATOM 391 CB ASN A 24 4.397 -10.452 -9.362 1.00 0.00 C ATOM 392 CG ASN A 24 4.316 -11.959 -9.170 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.546 -12.484 -8.092 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.991 -12.685 -10.220 1.00 0.00 N ATOM 0 H ASN A 24 1.175 -10.451 -8.887 1.00 0.00 H new ATOM 0 HA ASN A 24 2.959 -9.815 -7.930 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.652 -10.242 -10.401 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.209 -10.061 -8.749 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.929 -13.700 -10.139 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.802 -12.232 -11.114 1.00 0.00 H new ATOM 401 N ALA A 25 2.174 -7.505 -9.780 1.00 0.00 N ATOM 402 CA ALA A 25 2.201 -6.039 -9.879 1.00 0.00 C ATOM 403 C ALA A 25 2.225 -5.368 -8.484 1.00 0.00 C ATOM 404 O ALA A 25 1.689 -5.920 -7.525 1.00 0.00 O ATOM 405 CB ALA A 25 0.997 -5.577 -10.708 1.00 0.00 C ATOM 0 H ALA A 25 1.328 -7.943 -10.145 1.00 0.00 H new ATOM 0 HA ALA A 25 3.120 -5.732 -10.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.006 -4.490 -10.788 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.052 -6.015 -11.705 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.076 -5.897 -10.221 1.00 0.00 H new ATOM 411 N SER A 26 2.807 -4.166 -8.366 1.00 0.00 N ATOM 412 CA SER A 26 2.966 -3.441 -7.091 1.00 0.00 C ATOM 413 C SER A 26 2.784 -1.931 -7.258 1.00 0.00 C ATOM 414 O SER A 26 3.438 -1.342 -8.120 1.00 0.00 O ATOM 415 CB SER A 26 4.360 -3.683 -6.504 1.00 0.00 C ATOM 416 OG SER A 26 5.348 -3.212 -7.402 1.00 0.00 O ATOM 0 H SER A 26 3.188 -3.659 -9.165 1.00 0.00 H new ATOM 0 HA SER A 26 2.193 -3.823 -6.424 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.454 -3.173 -5.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.505 -4.747 -6.315 1.00 0.00 H new ATOM 0 HG SER A 26 4.965 -2.513 -7.972 1.00 0.00 H new ATOM 422 N GLN A 27 1.956 -1.308 -6.412 1.00 0.00 N ATOM 423 CA GLN A 27 1.612 0.114 -6.486 1.00 0.00 C ATOM 424 C GLN A 27 1.337 0.688 -5.084 1.00 0.00 C ATOM 425 O GLN A 27 0.922 -0.028 -4.176 1.00 0.00 O ATOM 426 CB GLN A 27 0.386 0.245 -7.410 1.00 0.00 C ATOM 427 CG GLN A 27 0.052 1.687 -7.818 1.00 0.00 C ATOM 428 CD GLN A 27 -1.046 1.736 -8.879 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.841 2.188 -9.993 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.246 1.272 -8.582 1.00 0.00 N ATOM 0 H GLN A 27 1.497 -1.791 -5.640 1.00 0.00 H new ATOM 0 HA GLN A 27 2.443 0.690 -6.892 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.560 -0.344 -8.311 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.480 -0.188 -6.909 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.266 2.249 -6.940 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.949 2.174 -8.200 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.430 0.891 -7.654 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.989 1.294 -9.281 1.00 0.00 H new