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= 0.98 K(o=2,f=-5.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -45:sc= 1.04 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= -0.415 X(o=-0.42,f=-0.045) USER MOD Single : A 24 ASN : amide:sc= 0.289 K(o=0.29,f=-0.61) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc=-0.00233 X(o=-0.0023,f=-0.0023) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.329 0.844 2.613 1.00 0.00 N ATOM 246 CA VAL A 16 5.133 -0.009 2.581 1.00 0.00 C ATOM 247 C VAL A 16 4.270 0.338 1.371 1.00 0.00 C ATOM 248 O VAL A 16 4.140 1.499 0.981 1.00 0.00 O ATOM 249 CB VAL A 16 4.344 0.121 3.905 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.890 -0.380 3.846 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.056 -0.697 4.989 1.00 0.00 C ATOM 0 HA VAL A 16 5.439 -1.051 2.482 1.00 0.00 H new ATOM 0 HB VAL A 16 4.310 1.190 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.420 -0.248 4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.339 0.189 3.097 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.880 -1.437 3.579 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.508 -0.612 5.927 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.098 -1.743 4.686 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.069 -0.318 5.125 1.00 0.00 H new ATOM 261 N TYR A 17 3.698 -0.706 0.772 1.00 0.00 N ATOM 262 CA TYR A 17 2.858 -0.640 -0.420 1.00 0.00 C ATOM 263 C TYR A 17 1.858 -1.805 -0.434 1.00 0.00 C ATOM 264 O TYR A 17 1.871 -2.655 0.450 1.00 0.00 O ATOM 265 CB TYR A 17 3.788 -0.668 -1.650 1.00 0.00 C ATOM 266 CG TYR A 17 4.644 -1.911 -1.819 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.880 -1.978 -1.155 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.263 -2.950 -2.691 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.762 -3.043 -1.398 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.154 -4.007 -2.957 1.00 0.00 C ATOM 271 CZ TYR A 17 6.419 -4.038 -2.335 1.00 0.00 C ATOM 272 OH TYR A 17 7.285 -5.050 -2.612 1.00 0.00 O ATOM 0 H TYR A 17 3.813 -1.658 1.119 1.00 0.00 H new ATOM 0 HA TYR A 17 2.270 0.278 -0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.176 -0.550 -2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.448 0.198 -1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.154 -1.205 -0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.288 -2.936 -3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.701 -3.100 -0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.868 -4.795 -3.638 1.00 0.00 H new ATOM 0 HH TYR A 17 6.887 -5.647 -3.280 1.00 0.00 H new ATOM 282 N TYR A 18 1.013 -1.884 -1.459 1.00 0.00 N ATOM 283 CA TYR A 18 0.117 -3.002 -1.746 1.00 0.00 C ATOM 284 C TYR A 18 0.542 -3.709 -3.029 1.00 0.00 C ATOM 285 O TYR A 18 0.891 -3.081 -4.031 1.00 0.00 O ATOM 286 CB TYR A 18 -1.339 -2.519 -1.796 1.00 0.00 C ATOM 287 CG TYR A 18 -1.855 -2.226 -0.404 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.274 -1.187 0.340 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.830 -3.048 0.192 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.554 -1.041 1.699 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.213 -2.826 1.527 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.543 -1.851 2.301 1.00 0.00 C ATOM 293 OH TYR A 18 -2.871 -1.678 3.610 1.00 0.00 O ATOM 0 H TYR A 18 0.930 -1.134 -2.145 1.00 0.00 H new ATOM 0 HA TYR A 18 0.184 -3.734 -0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.409 -1.622 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.963 -3.278 -2.268 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.603 -0.493 -0.145 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.283 -3.848 -0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.017 -0.312 2.288 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.019 -3.400 1.961 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.570 -2.318 3.860 1.00 0.00 H new ATOM 303 N PHE A 19 0.526 -5.039 -2.973 1.00 0.00 N ATOM 304 CA PHE A 19 1.077 -5.935 -3.977 1.00 0.00 C ATOM 305 C PHE A 19 -0.005 -6.887 -4.471 1.00 0.00 C ATOM 306 O PHE A 19 -0.642 -7.568 -3.670 1.00 0.00 O ATOM 307 CB PHE A 19 2.228 -6.695 -3.317 1.00 0.00 C ATOM 308 CG PHE A 19 2.875 -7.744 -4.190 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.887 -7.371 -5.090 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.478 -9.092 -4.094 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.535 -8.345 -5.863 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.136 -10.071 -4.859 1.00 0.00 C ATOM 313 CZ PHE A 19 4.175 -9.699 -5.733 1.00 0.00 C ATOM 0 H PHE A 19 0.109 -5.540 -2.189 1.00 0.00 H new ATOM 0 HA PHE A 19 1.443 -5.385 -4.844 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.989 -5.978 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.857 -7.174 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.166 -6.332 -5.187 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.670 -9.373 -3.434 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.310 -8.056 -6.558 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.845 -11.108 -4.776 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.696 -10.453 -6.304 1.00 0.00 H new ATOM 323 N ASN A 20 -0.233 -6.917 -5.785 1.00 0.00 N ATOM 324 CA ASN A 20 -1.169 -7.838 -6.402 1.00 0.00 C ATOM 325 C ASN A 20 -0.580 -9.253 -6.480 1.00 0.00 C ATOM 326 O ASN A 20 0.151 -9.571 -7.422 1.00 0.00 O ATOM 327 CB ASN A 20 -1.596 -7.324 -7.775 1.00 0.00 C ATOM 328 CG ASN A 20 -2.706 -8.214 -8.303 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.442 -9.198 -8.978 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.947 -7.945 -7.960 1.00 0.00 N ATOM 0 H ASN A 20 0.232 -6.297 -6.448 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.061 -7.897 -5.778 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.941 -6.293 -7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.749 -7.329 -8.461 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.703 -8.561 -8.258 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.153 -7.120 -7.396 1.00 0.00 H new ATOM 337 N HIS A 21 -0.929 -10.128 -5.531 1.00 0.00 N ATOM 338 CA HIS A 21 -0.394 -11.496 -5.502 1.00 0.00 C ATOM 339 C HIS A 21 -0.847 -12.387 -6.676 1.00 0.00 C ATOM 340 O HIS A 21 -0.374 -13.517 -6.786 1.00 0.00 O ATOM 341 CB HIS A 21 -0.680 -12.149 -4.140 1.00 0.00 C ATOM 342 CG HIS A 21 -2.091 -12.662 -3.955 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.089 -12.044 -3.206 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.575 -13.841 -4.448 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.150 -12.859 -3.263 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.876 -13.943 -4.011 1.00 0.00 N ATOM 0 H HIS A 21 -1.578 -9.915 -4.774 1.00 0.00 H new ATOM 0 HA HIS A 21 0.684 -11.405 -5.636 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.012 -12.979 -4.001 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.469 -11.423 -3.355 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.041 -14.553 -5.060 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.095 -12.672 -2.776 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.520 -14.707 -4.218 1.00 0.00 H new ATOM 354 N ILE A 22 -1.742 -11.905 -7.551 1.00 0.00 N ATOM 355 CA ILE A 22 -2.251 -12.646 -8.714 1.00 0.00 C ATOM 356 C ILE A 22 -1.392 -12.351 -9.965 1.00 0.00 C ATOM 357 O ILE A 22 -1.380 -13.142 -10.905 1.00 0.00 O ATOM 358 CB ILE A 22 -3.761 -12.326 -8.919 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.569 -12.532 -7.609 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.365 -13.182 -10.050 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.041 -12.101 -7.682 1.00 0.00 C ATOM 0 H ILE A 22 -2.140 -10.970 -7.468 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.170 -13.718 -8.536 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.829 -11.276 -9.203 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.528 -13.586 -7.336 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.082 -11.976 -6.808 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.420 -12.936 -10.169 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.838 -12.978 -10.982 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.265 -14.238 -9.800 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.522 -12.283 -6.721 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.098 -11.039 -7.921 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.550 -12.674 -8.457 1.00 0.00 H new ATOM 373 N THR A 23 -0.644 -11.235 -9.974 1.00 0.00 N ATOM 374 CA THR A 23 0.088 -10.730 -11.153 1.00 0.00 C ATOM 375 C THR A 23 1.512 -10.249 -10.869 1.00 0.00 C ATOM 376 O THR A 23 2.322 -10.222 -11.794 1.00 0.00 O ATOM 377 CB THR A 23 -0.654 -9.546 -11.793 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.779 -8.510 -10.843 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.048 -9.903 -12.312 1.00 0.00 C ATOM 0 H THR A 23 -0.528 -10.647 -9.149 1.00 0.00 H new ATOM 0 HA THR A 23 0.143 -11.595 -11.814 1.00 0.00 H new ATOM 0 HB THR A 23 -0.061 -9.237 -12.654 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.060 -8.887 -9.983 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.511 -9.019 -12.750 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.966 -10.682 -13.070 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.662 -10.263 -11.487 1.00 0.00 H new ATOM 387 N ASN A 24 1.826 -9.899 -9.614 1.00 0.00 N ATOM 388 CA ASN A 24 3.040 -9.225 -9.128 1.00 0.00 C ATOM 389 C ASN A 24 3.030 -7.696 -9.356 1.00 0.00 C ATOM 390 O ASN A 24 4.049 -7.049 -9.111 1.00 0.00 O ATOM 391 CB ASN A 24 4.350 -9.879 -9.621 1.00 0.00 C ATOM 392 CG ASN A 24 4.403 -11.388 -9.450 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.850 -11.908 -8.441 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.964 -12.124 -10.450 1.00 0.00 N ATOM 0 H ASN A 24 1.183 -10.097 -8.847 1.00 0.00 H new ATOM 0 HA ASN A 24 3.018 -9.371 -8.048 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.486 -9.640 -10.676 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.188 -9.435 -9.083 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.995 -13.142 -10.386 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.593 -11.676 -11.288 1.00 0.00 H new ATOM 401 N ALA A 25 1.913 -7.098 -9.805 1.00 0.00 N ATOM 402 CA ALA A 25 1.796 -5.636 -9.852 1.00 0.00 C ATOM 403 C ALA A 25 1.876 -5.019 -8.437 1.00 0.00 C ATOM 404 O ALA A 25 1.632 -5.702 -7.442 1.00 0.00 O ATOM 405 CB ALA A 25 0.493 -5.264 -10.568 1.00 0.00 C ATOM 0 H ALA A 25 1.089 -7.600 -10.136 1.00 0.00 H new ATOM 0 HA ALA A 25 2.635 -5.222 -10.412 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.397 -4.179 -10.608 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.508 -5.665 -11.582 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.353 -5.683 -10.024 1.00 0.00 H new ATOM 411 N SER A 26 2.202 -3.725 -8.321 1.00 0.00 N ATOM 412 CA SER A 26 2.358 -3.070 -7.012 1.00 0.00 C ATOM 413 C SER A 26 2.001 -1.576 -7.051 1.00 0.00 C ATOM 414 O SER A 26 2.098 -0.934 -8.095 1.00 0.00 O ATOM 415 CB SER A 26 3.780 -3.307 -6.484 1.00 0.00 C ATOM 416 OG SER A 26 4.757 -2.763 -7.346 1.00 0.00 O ATOM 0 H SER A 26 2.363 -3.109 -9.118 1.00 0.00 H new ATOM 0 HA SER A 26 1.646 -3.522 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.879 -2.861 -5.495 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.952 -4.377 -6.370 1.00 0.00 H new ATOM 0 HG SER A 26 5.649 -2.931 -6.977 1.00 0.00 H new ATOM 422 N GLN A 27 1.513 -1.054 -5.916 1.00 0.00 N ATOM 423 CA GLN A 27 0.964 0.298 -5.758 1.00 0.00 C ATOM 424 C GLN A 27 1.183 0.783 -4.317 1.00 0.00 C ATOM 425 O GLN A 27 0.824 0.085 -3.373 1.00 0.00 O ATOM 426 CB GLN A 27 -0.537 0.251 -6.117 1.00 0.00 C ATOM 427 CG GLN A 27 -1.346 1.515 -5.786 1.00 0.00 C ATOM 428 CD GLN A 27 -0.736 2.790 -6.359 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.091 3.556 -5.659 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.885 3.048 -7.641 1.00 0.00 N ATOM 0 H GLN A 27 1.490 -1.587 -5.047 1.00 0.00 H new ATOM 0 HA GLN A 27 1.468 1.002 -6.420 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.629 0.053 -7.185 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.989 -0.593 -5.596 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.359 1.401 -6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.426 1.614 -4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.422 2.412 -8.230 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.463 3.884 -8.045 1.00 0.00 H new