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 Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.924 K(o=0.92,f=-9!) USER MOD Single : A 21 HIS : no HD1:sc= -0.255 X(o=-0.26,f=-0.044) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0715 USER MOD Single : A 24 ASN : amide:sc= 1 K(o=1,f=-0.12) USER MOD Single : A 26 SER OG : rot 37:sc= 0.0765 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.889 1.116 2.826 1.00 0.00 N ATOM 246 CA VAL A 16 4.779 0.209 2.510 1.00 0.00 C ATOM 247 C VAL A 16 4.094 0.596 1.212 1.00 0.00 C ATOM 248 O VAL A 16 4.149 1.730 0.739 1.00 0.00 O ATOM 249 CB VAL A 16 3.738 0.051 3.637 1.00 0.00 C ATOM 250 CG1 VAL A 16 4.309 -0.552 4.919 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.049 1.345 3.961 1.00 0.00 C ATOM 0 HA VAL A 16 5.248 -0.768 2.395 1.00 0.00 H new ATOM 0 HB VAL A 16 3.009 -0.653 3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.519 -0.633 5.666 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.711 -1.543 4.707 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.104 0.089 5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.326 1.182 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.787 2.079 4.284 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.533 1.714 3.075 1.00 0.00 H new ATOM 261 N TYR A 17 3.475 -0.426 0.641 1.00 0.00 N ATOM 262 CA TYR A 17 2.786 -0.422 -0.633 1.00 0.00 C ATOM 263 C TYR A 17 1.732 -1.528 -0.593 1.00 0.00 C ATOM 264 O TYR A 17 1.634 -2.286 0.376 1.00 0.00 O ATOM 265 CB TYR A 17 3.816 -0.659 -1.759 1.00 0.00 C ATOM 266 CG TYR A 17 4.602 -1.961 -1.684 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.732 -2.014 -0.847 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.253 -3.087 -2.463 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.538 -3.162 -0.803 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.060 -4.245 -2.436 1.00 0.00 C ATOM 271 CZ TYR A 17 6.217 -4.273 -1.616 1.00 0.00 C ATOM 272 OH TYR A 17 6.995 -5.387 -1.567 1.00 0.00 O ATOM 0 H TYR A 17 3.441 -1.341 1.090 1.00 0.00 H new ATOM 0 HA TYR A 17 2.295 0.532 -0.825 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.293 -0.629 -2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.524 0.170 -1.757 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.982 -1.162 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.367 -3.062 -3.080 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.399 -3.196 -0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.798 -5.104 -3.036 1.00 0.00 H new ATOM 0 HH TYR A 17 6.641 -6.061 -2.184 1.00 0.00 H new ATOM 282 N TYR A 18 0.997 -1.664 -1.687 1.00 0.00 N ATOM 283 CA TYR A 18 0.067 -2.753 -1.912 1.00 0.00 C ATOM 284 C TYR A 18 0.492 -3.525 -3.148 1.00 0.00 C ATOM 285 O TYR A 18 0.963 -2.948 -4.126 1.00 0.00 O ATOM 286 CB TYR A 18 -1.360 -2.211 -1.997 1.00 0.00 C ATOM 287 CG TYR A 18 -1.726 -1.506 -0.713 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.324 -0.169 -0.523 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.327 -2.222 0.338 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.489 0.443 0.728 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.577 -1.571 1.559 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.149 -0.244 1.767 1.00 0.00 C ATOM 293 OH TYR A 18 -2.381 0.372 2.956 1.00 0.00 O ATOM 0 H TYR A 18 1.034 -1.001 -2.461 1.00 0.00 H new ATOM 0 HA TYR A 18 0.081 -3.452 -1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.446 -1.521 -2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.057 -3.028 -2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.888 0.385 -1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.594 -3.261 0.209 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.110 1.441 0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.102 -2.093 2.345 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.847 -0.245 3.559 1.00 0.00 H new ATOM 303 N PHE A 19 0.346 -4.841 -3.068 1.00 0.00 N ATOM 304 CA PHE A 19 0.814 -5.814 -4.040 1.00 0.00 C ATOM 305 C PHE A 19 -0.335 -6.723 -4.450 1.00 0.00 C ATOM 306 O PHE A 19 -1.000 -7.288 -3.584 1.00 0.00 O ATOM 307 CB PHE A 19 1.927 -6.630 -3.389 1.00 0.00 C ATOM 308 CG PHE A 19 2.605 -7.594 -4.333 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.641 -7.120 -5.153 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.206 -8.943 -4.406 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.278 -7.985 -6.053 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.848 -9.811 -5.306 1.00 0.00 C ATOM 313 CZ PHE A 19 3.874 -9.330 -6.138 1.00 0.00 C ATOM 0 H PHE A 19 -0.129 -5.280 -2.279 1.00 0.00 H new ATOM 0 HA PHE A 19 1.190 -5.314 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.674 -5.949 -2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.513 -7.188 -2.550 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.948 -6.086 -5.090 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.411 -9.309 -3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.078 -7.620 -6.680 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.553 -10.849 -5.358 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.353 -9.994 -6.843 1.00 0.00 H new ATOM 323 N ASN A 20 -0.568 -6.882 -5.750 1.00 0.00 N ATOM 324 CA ASN A 20 -1.537 -7.843 -6.244 1.00 0.00 C ATOM 325 C ASN A 20 -0.870 -9.208 -6.446 1.00 0.00 C ATOM 326 O ASN A 20 -0.124 -9.405 -7.403 1.00 0.00 O ATOM 327 CB ASN A 20 -2.216 -7.321 -7.507 1.00 0.00 C ATOM 328 CG ASN A 20 -3.436 -8.179 -7.796 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.316 -9.332 -8.187 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.618 -7.667 -7.520 1.00 0.00 N ATOM 0 H ASN A 20 -0.093 -6.352 -6.481 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.325 -7.979 -5.503 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.509 -6.280 -7.375 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.524 -7.353 -8.349 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.458 -8.235 -7.631 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.693 -6.703 -7.195 1.00 0.00 H new ATOM 337 N HIS A 21 -1.138 -10.164 -5.555 1.00 0.00 N ATOM 338 CA HIS A 21 -0.549 -11.504 -5.627 1.00 0.00 C ATOM 339 C HIS A 21 -1.171 -12.413 -6.703 1.00 0.00 C ATOM 340 O HIS A 21 -0.799 -13.581 -6.780 1.00 0.00 O ATOM 341 CB HIS A 21 -0.538 -12.134 -4.227 1.00 0.00 C ATOM 342 CG HIS A 21 -1.900 -12.346 -3.619 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.387 -11.643 -2.521 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.843 -13.241 -4.034 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.620 -12.115 -2.301 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.923 -13.079 -3.192 1.00 0.00 N ATOM 0 H HIS A 21 -1.768 -10.032 -4.764 1.00 0.00 H new ATOM 0 HA HIS A 21 0.481 -11.393 -5.965 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.026 -13.095 -4.280 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.046 -11.498 -3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.760 -13.936 -4.856 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.280 -11.771 -1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.799 -13.599 -3.236 1.00 0.00 H new ATOM 354 N ILE A 22 -2.085 -11.900 -7.540 1.00 0.00 N ATOM 355 CA ILE A 22 -2.595 -12.595 -8.732 1.00 0.00 C ATOM 356 C ILE A 22 -1.916 -12.047 -10.003 1.00 0.00 C ATOM 357 O ILE A 22 -1.587 -12.829 -10.892 1.00 0.00 O ATOM 358 CB ILE A 22 -4.143 -12.520 -8.800 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.778 -13.059 -7.493 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.665 -13.303 -10.021 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.311 -12.989 -7.446 1.00 0.00 C ATOM 0 H ILE A 22 -2.497 -10.977 -7.406 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.341 -13.653 -8.662 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.432 -11.475 -8.910 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.471 -14.096 -7.357 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.376 -12.495 -6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.753 -13.241 -10.055 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.248 -12.875 -10.933 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.363 -14.347 -9.940 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.664 -13.388 -6.495 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.631 -11.952 -7.546 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.727 -13.578 -8.263 1.00 0.00 H new ATOM 373 N THR A 23 -1.670 -10.729 -10.089 1.00 0.00 N ATOM 374 CA THR A 23 -1.089 -10.083 -11.284 1.00 0.00 C ATOM 375 C THR A 23 0.373 -9.647 -11.139 1.00 0.00 C ATOM 376 O THR A 23 0.969 -9.227 -12.129 1.00 0.00 O ATOM 377 CB THR A 23 -1.905 -8.853 -11.716 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.731 -7.803 -10.791 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.404 -9.129 -11.856 1.00 0.00 C ATOM 0 H THR A 23 -1.868 -10.077 -9.330 1.00 0.00 H new ATOM 0 HA THR A 23 -1.126 -10.868 -12.039 1.00 0.00 H new ATOM 0 HB THR A 23 -1.526 -8.579 -12.701 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.254 -7.025 -11.077 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.915 -8.216 -12.163 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.563 -9.904 -12.606 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.803 -9.464 -10.899 1.00 0.00 H new ATOM 387 N ASN A 24 0.952 -9.704 -9.931 1.00 0.00 N ATOM 388 CA ASN A 24 2.259 -9.145 -9.577 1.00 0.00 C ATOM 389 C ASN A 24 2.330 -7.601 -9.690 1.00 0.00 C ATOM 390 O ASN A 24 3.423 -7.034 -9.606 1.00 0.00 O ATOM 391 CB ASN A 24 3.367 -9.910 -10.342 1.00 0.00 C ATOM 392 CG ASN A 24 4.694 -10.006 -9.602 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.147 -11.079 -9.241 1.00 0.00 O ATOM 394 ND2 ASN A 24 5.352 -8.897 -9.344 1.00 0.00 N ATOM 0 H ASN A 24 0.499 -10.162 -9.140 1.00 0.00 H new ATOM 0 HA ASN A 24 2.431 -9.304 -8.513 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.012 -10.918 -10.558 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.535 -9.419 -11.300 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.240 -8.935 -8.843 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.975 -7.998 -9.645 1.00 0.00 H new ATOM 401 N ALA A 25 1.201 -6.896 -9.871 1.00 0.00 N ATOM 402 CA ALA A 25 1.188 -5.431 -9.803 1.00 0.00 C ATOM 403 C ALA A 25 1.530 -4.918 -8.389 1.00 0.00 C ATOM 404 O ALA A 25 1.284 -5.599 -7.393 1.00 0.00 O ATOM 405 CB ALA A 25 -0.186 -4.922 -10.254 1.00 0.00 C ATOM 0 H ALA A 25 0.292 -7.317 -10.064 1.00 0.00 H new ATOM 0 HA ALA A 25 1.959 -5.044 -10.470 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.204 -3.833 -10.206 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.375 -5.244 -11.278 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.957 -5.327 -9.598 1.00 0.00 H new ATOM 411 N SER A 26 2.033 -3.682 -8.291 1.00 0.00 N ATOM 412 CA SER A 26 2.316 -3.001 -7.020 1.00 0.00 C ATOM 413 C SER A 26 2.002 -1.508 -7.116 1.00 0.00 C ATOM 414 O SER A 26 2.361 -0.886 -8.117 1.00 0.00 O ATOM 415 CB SER A 26 3.786 -3.166 -6.616 1.00 0.00 C ATOM 416 OG SER A 26 4.632 -2.670 -7.636 1.00 0.00 O ATOM 0 H SER A 26 2.260 -3.115 -9.108 1.00 0.00 H new ATOM 0 HA SER A 26 1.679 -3.462 -6.265 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.977 -2.633 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.004 -4.218 -6.432 1.00 0.00 H new ATOM 0 HG SER A 26 4.226 -1.875 -8.041 1.00 0.00 H new ATOM 422 N GLN A 27 1.405 -0.931 -6.068 1.00 0.00 N ATOM 423 CA GLN A 27 1.060 0.493 -5.997 1.00 0.00 C ATOM 424 C GLN A 27 1.262 1.051 -4.581 1.00 0.00 C ATOM 425 O GLN A 27 1.018 0.364 -3.592 1.00 0.00 O ATOM 426 CB GLN A 27 -0.405 0.695 -6.452 1.00 0.00 C ATOM 427 CG GLN A 27 -0.532 1.526 -7.742 1.00 0.00 C ATOM 428 CD GLN A 27 -0.275 3.024 -7.552 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.399 3.468 -6.633 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.827 3.866 -8.401 1.00 0.00 N ATOM 0 H GLN A 27 1.143 -1.450 -5.230 1.00 0.00 H new ATOM 0 HA GLN A 27 1.726 1.041 -6.663 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.867 -0.280 -6.609 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.961 1.187 -5.654 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.170 1.139 -8.481 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.533 1.390 -8.152 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.392 3.514 -9.174 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.689 4.870 -8.286 1.00 0.00 H new