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= 0.845 K(o=1.4,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -52:sc= 0.571 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= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : A 24 ASN : amide:sc= 0.936 K(o=0.94,f=-0.11) USER MOD Single : A 26 SER OG : rot 37:sc= 0.0477 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.565 1.274 2.629 1.00 0.00 N ATOM 246 CA VAL A 16 5.304 0.520 2.655 1.00 0.00 C ATOM 247 C VAL A 16 4.500 0.808 1.390 1.00 0.00 C ATOM 248 O VAL A 16 4.458 1.930 0.888 1.00 0.00 O ATOM 249 CB VAL A 16 4.497 0.849 3.932 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.011 0.452 3.877 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.117 0.099 5.117 1.00 0.00 C ATOM 0 HA VAL A 16 5.526 -0.547 2.679 1.00 0.00 H new ATOM 0 HB VAL A 16 4.541 1.933 4.032 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.527 0.722 4.816 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.524 0.976 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.927 -0.624 3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.556 0.324 6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.084 -0.974 4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.153 0.413 5.245 1.00 0.00 H new ATOM 261 N TYR A 17 3.881 -0.251 0.871 1.00 0.00 N ATOM 262 CA TYR A 17 3.089 -0.250 -0.354 1.00 0.00 C ATOM 263 C TYR A 17 2.004 -1.327 -0.274 1.00 0.00 C ATOM 264 O TYR A 17 1.929 -2.081 0.698 1.00 0.00 O ATOM 265 CB TYR A 17 4.020 -0.477 -1.566 1.00 0.00 C ATOM 266 CG TYR A 17 4.762 -1.804 -1.615 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.927 -1.952 -0.840 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.347 -2.856 -2.462 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.711 -3.113 -0.934 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.131 -4.020 -2.564 1.00 0.00 C ATOM 271 CZ TYR A 17 6.329 -4.140 -1.825 1.00 0.00 C ATOM 272 OH TYR A 17 7.082 -5.266 -1.935 1.00 0.00 O ATOM 0 H TYR A 17 3.920 -1.170 1.312 1.00 0.00 H new ATOM 0 HA TYR A 17 2.594 0.714 -0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.425 -0.386 -2.475 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.757 0.326 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.222 -1.163 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.432 -2.767 -3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.600 -3.220 -0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.815 -4.826 -3.210 1.00 0.00 H new ATOM 0 HH TYR A 17 6.675 -5.869 -2.592 1.00 0.00 H new ATOM 282 N TYR A 18 1.201 -1.437 -1.330 1.00 0.00 N ATOM 283 CA TYR A 18 0.250 -2.528 -1.518 1.00 0.00 C ATOM 284 C TYR A 18 0.585 -3.282 -2.795 1.00 0.00 C ATOM 285 O TYR A 18 1.014 -2.690 -3.786 1.00 0.00 O ATOM 286 CB TYR A 18 -1.183 -1.987 -1.508 1.00 0.00 C ATOM 287 CG TYR A 18 -1.470 -1.266 -0.210 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.053 0.071 -0.068 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.019 -1.960 0.885 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.160 0.708 1.176 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.125 -1.321 2.133 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.701 0.019 2.281 1.00 0.00 C ATOM 293 OH TYR A 18 -1.809 0.653 3.478 1.00 0.00 O ATOM 0 H TYR A 18 1.194 -0.758 -2.092 1.00 0.00 H new ATOM 0 HA TYR A 18 0.324 -3.236 -0.693 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.327 -1.307 -2.348 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.888 -2.808 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.651 0.605 -0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.357 -2.979 0.767 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.827 1.729 1.288 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.531 -1.855 2.980 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.202 0.043 4.137 1.00 0.00 H new ATOM 303 N PHE A 19 0.397 -4.599 -2.752 1.00 0.00 N ATOM 304 CA PHE A 19 0.773 -5.544 -3.794 1.00 0.00 C ATOM 305 C PHE A 19 -0.399 -6.466 -4.091 1.00 0.00 C ATOM 306 O PHE A 19 -1.086 -6.916 -3.175 1.00 0.00 O ATOM 307 CB PHE A 19 1.965 -6.356 -3.299 1.00 0.00 C ATOM 308 CG PHE A 19 2.565 -7.336 -4.286 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.600 -6.918 -5.141 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.143 -8.679 -4.304 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.226 -7.840 -5.995 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.782 -9.604 -5.149 1.00 0.00 C ATOM 313 CZ PHE A 19 3.825 -9.186 -5.991 1.00 0.00 C ATOM 0 H PHE A 19 -0.042 -5.055 -1.952 1.00 0.00 H new ATOM 0 HA PHE A 19 1.041 -5.014 -4.708 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.746 -5.662 -2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.658 -6.909 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.914 -5.885 -5.141 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.329 -8.999 -3.670 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.016 -7.514 -6.655 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.470 -10.638 -5.150 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.318 -9.899 -6.635 1.00 0.00 H new ATOM 323 N ASN A 20 -0.601 -6.766 -5.368 1.00 0.00 N ATOM 324 CA ASN A 20 -1.625 -7.679 -5.825 1.00 0.00 C ATOM 325 C ASN A 20 -1.020 -9.063 -6.080 1.00 0.00 C ATOM 326 O ASN A 20 -0.510 -9.337 -7.167 1.00 0.00 O ATOM 327 CB ASN A 20 -2.298 -7.083 -7.056 1.00 0.00 C ATOM 328 CG ASN A 20 -3.510 -7.912 -7.421 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.382 -8.949 -8.059 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.678 -7.494 -6.987 1.00 0.00 N ATOM 0 H ASN A 20 -0.043 -6.370 -6.125 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.392 -7.817 -5.063 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.595 -6.053 -6.858 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.597 -7.058 -7.890 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.518 -8.039 -7.179 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.744 -6.624 -6.458 1.00 0.00 H new ATOM 337 N HIS A 21 -1.094 -9.963 -5.094 1.00 0.00 N ATOM 338 CA HIS A 21 -0.522 -11.311 -5.216 1.00 0.00 C ATOM 339 C HIS A 21 -1.333 -12.274 -6.112 1.00 0.00 C ATOM 340 O HIS A 21 -1.164 -13.486 -6.021 1.00 0.00 O ATOM 341 CB HIS A 21 -0.092 -11.860 -3.840 1.00 0.00 C ATOM 342 CG HIS A 21 -1.100 -11.803 -2.722 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.813 -11.384 -1.417 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.403 -12.198 -2.802 1.00 0.00 C ATOM 345 CE1 HIS A 21 -1.967 -11.536 -0.744 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.936 -12.011 -1.546 1.00 0.00 N ATOM 0 H HIS A 21 -1.546 -9.782 -4.198 1.00 0.00 H new ATOM 0 HA HIS A 21 0.400 -11.221 -5.790 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.206 -12.900 -3.971 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.795 -11.312 -3.521 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.913 -12.580 -3.674 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.098 -11.307 0.303 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.900 -12.200 -1.271 1.00 0.00 H new ATOM 354 N ILE A 22 -2.190 -11.735 -6.995 1.00 0.00 N ATOM 355 CA ILE A 22 -2.881 -12.465 -8.072 1.00 0.00 C ATOM 356 C ILE A 22 -2.354 -12.003 -9.455 1.00 0.00 C ATOM 357 O ILE A 22 -2.501 -12.724 -10.438 1.00 0.00 O ATOM 358 CB ILE A 22 -4.421 -12.339 -7.902 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.844 -12.981 -6.557 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.194 -12.977 -9.074 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.353 -12.984 -6.273 1.00 0.00 C ATOM 0 H ILE A 22 -2.429 -10.744 -6.978 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.660 -13.530 -8.009 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.673 -11.279 -7.901 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.486 -14.010 -6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.340 -12.452 -5.748 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.265 -12.863 -8.908 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.916 -12.483 -10.005 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.948 -14.037 -9.138 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.541 -13.455 -5.308 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.722 -11.958 -6.254 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.869 -13.540 -7.055 1.00 0.00 H new ATOM 373 N THR A 23 -1.684 -10.841 -9.538 1.00 0.00 N ATOM 374 CA THR A 23 -1.212 -10.225 -10.799 1.00 0.00 C ATOM 375 C THR A 23 0.222 -9.688 -10.753 1.00 0.00 C ATOM 376 O THR A 23 0.757 -9.327 -11.799 1.00 0.00 O ATOM 377 CB THR A 23 -2.104 -9.040 -11.193 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.047 -8.080 -10.163 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.567 -9.419 -11.436 1.00 0.00 C ATOM 0 H THR A 23 -1.448 -10.288 -8.714 1.00 0.00 H new ATOM 0 HA THR A 23 -1.254 -11.041 -11.521 1.00 0.00 H new ATOM 0 HB THR A 23 -1.723 -8.654 -12.138 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.251 -8.508 -9.305 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.133 -8.529 -11.710 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.625 -10.148 -12.244 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.987 -9.850 -10.527 1.00 0.00 H new ATOM 387 N ASN A 24 0.836 -9.596 -9.566 1.00 0.00 N ATOM 388 CA ASN A 24 2.109 -8.922 -9.304 1.00 0.00 C ATOM 389 C ASN A 24 2.045 -7.381 -9.477 1.00 0.00 C ATOM 390 O ASN A 24 3.095 -6.735 -9.481 1.00 0.00 O ATOM 391 CB ASN A 24 3.237 -9.627 -10.097 1.00 0.00 C ATOM 392 CG ASN A 24 4.608 -9.581 -9.435 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.162 -10.595 -9.046 1.00 0.00 O ATOM 394 ND2 ASN A 24 5.193 -8.414 -9.278 1.00 0.00 N ATOM 0 H ASN A 24 0.437 -10.010 -8.724 1.00 0.00 H new ATOM 0 HA ASN A 24 2.349 -9.024 -8.246 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.958 -10.669 -10.250 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.310 -9.169 -11.083 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.108 -8.358 -8.832 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.731 -7.564 -9.603 1.00 0.00 H new ATOM 401 N ALA A 25 0.855 -6.764 -9.604 1.00 0.00 N ATOM 402 CA ALA A 25 0.765 -5.298 -9.554 1.00 0.00 C ATOM 403 C ALA A 25 1.174 -4.742 -8.168 1.00 0.00 C ATOM 404 O ALA A 25 1.063 -5.436 -7.157 1.00 0.00 O ATOM 405 CB ALA A 25 -0.655 -4.867 -9.940 1.00 0.00 C ATOM 0 H ALA A 25 -0.034 -7.245 -9.738 1.00 0.00 H new ATOM 0 HA ALA A 25 1.471 -4.878 -10.270 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.728 -3.780 -9.905 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.879 -5.213 -10.949 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.370 -5.301 -9.241 1.00 0.00 H new ATOM 411 N SER A 26 1.614 -3.478 -8.102 1.00 0.00 N ATOM 412 CA SER A 26 2.030 -2.813 -6.854 1.00 0.00 C ATOM 413 C SER A 26 1.792 -1.305 -6.904 1.00 0.00 C ATOM 414 O SER A 26 2.104 -0.687 -7.923 1.00 0.00 O ATOM 415 CB SER A 26 3.522 -3.037 -6.585 1.00 0.00 C ATOM 416 OG SER A 26 4.294 -2.578 -7.679 1.00 0.00 O ATOM 0 H SER A 26 1.693 -2.878 -8.923 1.00 0.00 H new ATOM 0 HA SER A 26 1.426 -3.253 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.817 -2.511 -5.677 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.713 -4.097 -6.416 1.00 0.00 H new ATOM 0 HG SER A 26 3.887 -1.767 -8.049 1.00 0.00 H new ATOM 422 N GLN A 27 1.339 -0.711 -5.793 1.00 0.00 N ATOM 423 CA GLN A 27 1.125 0.735 -5.669 1.00 0.00 C ATOM 424 C GLN A 27 1.442 1.266 -4.260 1.00 0.00 C ATOM 425 O GLN A 27 1.101 0.643 -3.252 1.00 0.00 O ATOM 426 CB GLN A 27 -0.312 1.091 -6.098 1.00 0.00 C ATOM 427 CG GLN A 27 -1.420 0.469 -5.229 1.00 0.00 C ATOM 428 CD GLN A 27 -2.805 0.751 -5.805 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.216 0.185 -6.805 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.568 1.642 -5.206 1.00 0.00 N ATOM 0 H GLN A 27 1.108 -1.228 -4.945 1.00 0.00 H new ATOM 0 HA GLN A 27 1.828 1.231 -6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.423 2.175 -6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.457 0.772 -7.130 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.267 -0.608 -5.157 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.357 0.868 -4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.233 2.120 -4.370 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.494 1.854 -5.579 1.00 0.00 H new