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= 0.965 K(o=1.9,f=-5.9!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 0.958 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= -0.0387 X(o=-0.039,f=-0.039) USER MOD Single : A 24 ASN : amide:sc= 0.252 K(o=0.25,f=-0.61) USER MOD Single : A 26 SER OG : rot 33:sc= 0.217 USER MOD Single : A 27 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.945 0.843 2.828 1.00 0.00 N ATOM 246 CA VAL A 16 4.753 -0.007 2.715 1.00 0.00 C ATOM 247 C VAL A 16 4.042 0.297 1.402 1.00 0.00 C ATOM 248 O VAL A 16 3.900 1.450 1.000 1.00 0.00 O ATOM 249 CB VAL A 16 3.793 0.236 3.905 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.377 -0.328 3.700 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.351 -0.424 5.169 1.00 0.00 C ATOM 0 HA VAL A 16 5.060 -1.053 2.733 1.00 0.00 H new ATOM 0 HB VAL A 16 3.721 1.320 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.770 -0.115 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.924 0.137 2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.433 -1.406 3.551 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.670 -0.249 6.002 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.454 -1.497 5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.327 0.003 5.402 1.00 0.00 H new ATOM 261 N TYR A 17 3.589 -0.769 0.745 1.00 0.00 N ATOM 262 CA TYR A 17 2.804 -0.723 -0.486 1.00 0.00 C ATOM 263 C TYR A 17 1.839 -1.911 -0.518 1.00 0.00 C ATOM 264 O TYR A 17 1.869 -2.760 0.371 1.00 0.00 O ATOM 265 CB TYR A 17 3.774 -0.757 -1.686 1.00 0.00 C ATOM 266 CG TYR A 17 4.650 -1.999 -1.789 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.829 -2.055 -1.023 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.325 -3.070 -2.654 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.700 -3.151 -1.127 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.197 -4.172 -2.763 1.00 0.00 C ATOM 271 CZ TYR A 17 6.391 -4.209 -2.009 1.00 0.00 C ATOM 272 OH TYR A 17 7.216 -5.285 -2.096 1.00 0.00 O ATOM 0 H TYR A 17 3.765 -1.721 1.067 1.00 0.00 H new ATOM 0 HA TYR A 17 2.213 0.192 -0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.192 -0.668 -2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.421 0.119 -1.632 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.066 -1.246 -0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.411 -3.043 -3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.603 -3.185 -0.535 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.952 -4.990 -3.424 1.00 0.00 H new ATOM 0 HH TYR A 17 6.856 -5.921 -2.749 1.00 0.00 H new ATOM 282 N TYR A 18 1.036 -2.019 -1.576 1.00 0.00 N ATOM 283 CA TYR A 18 0.196 -3.178 -1.869 1.00 0.00 C ATOM 284 C TYR A 18 0.599 -3.820 -3.193 1.00 0.00 C ATOM 285 O TYR A 18 0.964 -3.145 -4.158 1.00 0.00 O ATOM 286 CB TYR A 18 -1.287 -2.791 -1.850 1.00 0.00 C ATOM 287 CG TYR A 18 -1.769 -2.507 -0.445 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.259 -1.397 0.244 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.670 -3.372 0.202 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.551 -1.199 1.591 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.047 -3.128 1.534 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.456 -2.059 2.250 1.00 0.00 C ATOM 293 OH TYR A 18 -2.787 -1.832 3.549 1.00 0.00 O ATOM 0 H TYR A 18 0.950 -1.280 -2.273 1.00 0.00 H new ATOM 0 HA TYR A 18 0.349 -3.923 -1.088 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.442 -1.911 -2.474 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.880 -3.597 -2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.633 -0.688 -0.276 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.072 -4.224 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.085 -0.388 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.786 -3.755 2.010 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.422 -2.516 3.849 1.00 0.00 H new ATOM 303 N PHE A 19 0.526 -5.149 -3.217 1.00 0.00 N ATOM 304 CA PHE A 19 1.024 -6.009 -4.278 1.00 0.00 C ATOM 305 C PHE A 19 -0.069 -6.983 -4.688 1.00 0.00 C ATOM 306 O PHE A 19 -0.584 -7.739 -3.861 1.00 0.00 O ATOM 307 CB PHE A 19 2.247 -6.751 -3.751 1.00 0.00 C ATOM 308 CG PHE A 19 2.954 -7.665 -4.727 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.537 -9.001 -4.872 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.080 -7.205 -5.431 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.253 -9.876 -5.706 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.792 -8.076 -6.270 1.00 0.00 C ATOM 313 CZ PHE A 19 4.384 -9.414 -6.401 1.00 0.00 C ATOM 0 H PHE A 19 0.096 -5.677 -2.458 1.00 0.00 H new ATOM 0 HA PHE A 19 1.306 -5.426 -5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.965 -6.014 -3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.941 -7.344 -2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.665 -9.354 -4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.398 -6.178 -5.326 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.935 -10.902 -5.813 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.653 -7.718 -6.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.940 -10.088 -7.036 1.00 0.00 H new ATOM 323 N ASN A 20 -0.432 -6.955 -5.966 1.00 0.00 N ATOM 324 CA ASN A 20 -1.346 -7.905 -6.559 1.00 0.00 C ATOM 325 C ASN A 20 -0.671 -9.273 -6.709 1.00 0.00 C ATOM 326 O ASN A 20 -0.071 -9.565 -7.747 1.00 0.00 O ATOM 327 CB ASN A 20 -1.854 -7.350 -7.889 1.00 0.00 C ATOM 328 CG ASN A 20 -2.956 -8.245 -8.413 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.684 -9.220 -9.098 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.196 -7.980 -8.063 1.00 0.00 N ATOM 0 H ASN A 20 -0.089 -6.256 -6.625 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.208 -8.054 -5.909 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.227 -6.335 -7.754 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.038 -7.297 -8.610 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.953 -8.594 -8.364 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.400 -7.161 -7.491 1.00 0.00 H new ATOM 337 N HIS A 21 -0.801 -10.147 -5.704 1.00 0.00 N ATOM 338 CA HIS A 21 -0.233 -11.505 -5.768 1.00 0.00 C ATOM 339 C HIS A 21 -0.999 -12.472 -6.698 1.00 0.00 C ATOM 340 O HIS A 21 -0.962 -13.684 -6.500 1.00 0.00 O ATOM 341 CB HIS A 21 0.089 -12.050 -4.361 1.00 0.00 C ATOM 342 CG HIS A 21 -1.016 -12.030 -3.336 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.851 -11.650 -1.999 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.289 -12.480 -3.531 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.044 -11.883 -1.424 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.926 -12.368 -2.316 1.00 0.00 N ATOM 0 H HIS A 21 -1.294 -9.941 -4.835 1.00 0.00 H new ATOM 0 HA HIS A 21 0.729 -11.423 -6.274 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.429 -13.080 -4.469 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.927 -11.478 -3.963 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.712 -12.850 -4.453 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.265 -11.704 -0.382 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.898 -12.611 -2.125 1.00 0.00 H new ATOM 354 N ILE A 22 -1.681 -11.937 -7.721 1.00 0.00 N ATOM 355 CA ILE A 22 -2.291 -12.678 -8.835 1.00 0.00 C ATOM 356 C ILE A 22 -1.571 -12.314 -10.159 1.00 0.00 C ATOM 357 O ILE A 22 -1.611 -13.085 -11.114 1.00 0.00 O ATOM 358 CB ILE A 22 -3.825 -12.423 -8.878 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.485 -12.696 -7.501 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.493 -13.275 -9.974 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.983 -12.369 -7.426 1.00 0.00 C ATOM 0 H ILE A 22 -1.829 -10.931 -7.798 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.164 -13.751 -8.688 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.975 -11.370 -9.118 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.344 -13.747 -7.249 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.962 -12.114 -6.742 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.565 -13.079 -9.984 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.068 -13.018 -10.944 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.319 -14.332 -9.770 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.355 -12.592 -6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.136 -11.312 -7.642 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.524 -12.970 -8.157 1.00 0.00 H new ATOM 373 N THR A 23 -0.864 -11.173 -10.210 1.00 0.00 N ATOM 374 CA THR A 23 -0.216 -10.625 -11.420 1.00 0.00 C ATOM 375 C THR A 23 1.216 -10.128 -11.207 1.00 0.00 C ATOM 376 O THR A 23 1.964 -10.047 -12.180 1.00 0.00 O ATOM 377 CB THR A 23 -1.006 -9.428 -11.973 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.078 -8.429 -10.979 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.424 -9.784 -12.422 1.00 0.00 C ATOM 0 H THR A 23 -0.722 -10.587 -9.388 1.00 0.00 H new ATOM 0 HA THR A 23 -0.197 -11.469 -12.109 1.00 0.00 H new ATOM 0 HB THR A 23 -0.473 -9.080 -12.858 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.359 -8.831 -10.131 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.921 -8.891 -12.800 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.378 -10.535 -13.211 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.985 -10.180 -11.576 1.00 0.00 H new ATOM 387 N ASN A 24 1.604 -9.816 -9.960 1.00 0.00 N ATOM 388 CA ASN A 24 2.832 -9.140 -9.527 1.00 0.00 C ATOM 389 C ASN A 24 2.792 -7.603 -9.682 1.00 0.00 C ATOM 390 O ASN A 24 3.826 -6.962 -9.489 1.00 0.00 O ATOM 391 CB ASN A 24 4.113 -9.757 -10.130 1.00 0.00 C ATOM 392 CG ASN A 24 4.179 -11.273 -10.027 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.622 -11.834 -9.037 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.743 -11.967 -11.058 1.00 0.00 N ATOM 0 H ASN A 24 1.014 -10.052 -9.162 1.00 0.00 H new ATOM 0 HA ASN A 24 2.878 -9.324 -8.454 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.182 -9.471 -11.180 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.981 -9.331 -9.626 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.773 -12.986 -11.036 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.376 -11.485 -11.878 1.00 0.00 H new ATOM 401 N ALA A 25 1.643 -6.988 -10.013 1.00 0.00 N ATOM 402 CA ALA A 25 1.544 -5.523 -10.000 1.00 0.00 C ATOM 403 C ALA A 25 1.689 -4.959 -8.568 1.00 0.00 C ATOM 404 O ALA A 25 1.341 -5.635 -7.603 1.00 0.00 O ATOM 405 CB ALA A 25 0.214 -5.112 -10.640 1.00 0.00 C ATOM 0 H ALA A 25 0.788 -7.473 -10.287 1.00 0.00 H new ATOM 0 HA ALA A 25 2.364 -5.100 -10.580 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.129 -4.025 -10.636 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.177 -5.475 -11.667 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.611 -5.543 -10.073 1.00 0.00 H new ATOM 411 N SER A 26 2.165 -3.717 -8.410 1.00 0.00 N ATOM 412 CA SER A 26 2.390 -3.097 -7.090 1.00 0.00 C ATOM 413 C SER A 26 2.149 -1.590 -7.100 1.00 0.00 C ATOM 414 O SER A 26 2.618 -0.919 -8.021 1.00 0.00 O ATOM 415 CB SER A 26 3.831 -3.330 -6.627 1.00 0.00 C ATOM 416 OG SER A 26 4.737 -2.754 -7.550 1.00 0.00 O ATOM 0 H SER A 26 2.407 -3.110 -9.193 1.00 0.00 H new ATOM 0 HA SER A 26 1.677 -3.567 -6.413 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.979 -2.893 -5.639 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.024 -4.399 -6.535 1.00 0.00 H new ATOM 0 HG SER A 26 4.341 -1.945 -7.936 1.00 0.00 H new ATOM 422 N GLN A 27 1.497 -1.058 -6.059 1.00 0.00 N ATOM 423 CA GLN A 27 1.276 0.381 -5.891 1.00 0.00 C ATOM 424 C GLN A 27 1.207 0.766 -4.402 1.00 0.00 C ATOM 425 O GLN A 27 0.834 -0.041 -3.554 1.00 0.00 O ATOM 426 CB GLN A 27 -0.006 0.773 -6.658 1.00 0.00 C ATOM 427 CG GLN A 27 -0.301 2.280 -6.746 1.00 0.00 C ATOM 428 CD GLN A 27 0.896 3.089 -7.243 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.735 3.516 -6.464 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.033 3.303 -8.537 1.00 0.00 N ATOM 0 H GLN A 27 1.105 -1.620 -5.304 1.00 0.00 H new ATOM 0 HA GLN A 27 2.118 0.937 -6.305 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.064 0.376 -7.671 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.855 0.283 -6.182 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.146 2.442 -7.415 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.598 2.646 -5.763 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.334 2.948 -9.189 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.838 3.824 -8.885 1.00 0.00 H new