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= 0.623 K(o=1.2,f=-6.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 0.604 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= -0.109 X(o=-0.11,f=-0.1) USER MOD Single : A 24 ASN : amide:sc= 0.325 K(o=0.32,f=-0.6) USER MOD Single : A 26 SER OG : rot 26:sc= 0.531 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.899 1.115 2.549 1.00 0.00 N ATOM 246 CA VAL A 16 4.672 0.310 2.452 1.00 0.00 C ATOM 247 C VAL A 16 3.999 0.538 1.100 1.00 0.00 C ATOM 248 O VAL A 16 4.009 1.638 0.549 1.00 0.00 O ATOM 249 CB VAL A 16 3.725 0.615 3.636 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.260 0.196 3.425 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.229 -0.137 4.874 1.00 0.00 C ATOM 0 HA VAL A 16 4.931 -0.747 2.515 1.00 0.00 H new ATOM 0 HB VAL A 16 3.738 1.700 3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.677 0.452 4.310 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.853 0.718 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.210 -0.880 3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.570 0.069 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.236 -1.208 4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.240 0.193 5.114 1.00 0.00 H new ATOM 261 N TYR A 17 3.423 -0.539 0.571 1.00 0.00 N ATOM 262 CA TYR A 17 2.764 -0.612 -0.729 1.00 0.00 C ATOM 263 C TYR A 17 1.701 -1.712 -0.695 1.00 0.00 C ATOM 264 O TYR A 17 1.509 -2.369 0.321 1.00 0.00 O ATOM 265 CB TYR A 17 3.814 -0.884 -1.825 1.00 0.00 C ATOM 266 CG TYR A 17 4.575 -2.195 -1.724 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.609 -2.309 -0.777 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.318 -3.263 -2.610 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.400 -3.467 -0.721 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.133 -4.412 -2.580 1.00 0.00 C ATOM 271 CZ TYR A 17 6.183 -4.511 -1.642 1.00 0.00 C ATOM 272 OH TYR A 17 6.969 -5.620 -1.612 1.00 0.00 O ATOM 0 H TYR A 17 3.403 -1.431 1.065 1.00 0.00 H new ATOM 0 HA TYR A 17 2.274 0.335 -0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.313 -0.854 -2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.537 -0.068 -1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.796 -1.499 -0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.498 -3.200 -3.310 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.174 -3.558 0.027 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.954 -5.218 -3.276 1.00 0.00 H new ATOM 0 HH TYR A 17 6.684 -6.242 -2.313 1.00 0.00 H new ATOM 282 N TYR A 18 1.007 -1.930 -1.806 1.00 0.00 N ATOM 283 CA TYR A 18 0.103 -3.054 -2.016 1.00 0.00 C ATOM 284 C TYR A 18 0.578 -3.874 -3.204 1.00 0.00 C ATOM 285 O TYR A 18 0.993 -3.324 -4.225 1.00 0.00 O ATOM 286 CB TYR A 18 -1.329 -2.565 -2.231 1.00 0.00 C ATOM 287 CG TYR A 18 -1.921 -1.956 -0.981 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.376 -0.767 -0.476 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.973 -2.593 -0.297 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.747 -0.304 0.787 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.439 -2.057 0.917 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.790 -0.940 1.491 1.00 0.00 C ATOM 293 OH TYR A 18 -3.182 -0.447 2.695 1.00 0.00 O ATOM 0 H TYR A 18 1.060 -1.308 -2.613 1.00 0.00 H new ATOM 0 HA TYR A 18 0.108 -3.684 -1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.342 -1.827 -3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.951 -3.399 -2.555 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.666 -0.207 -1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.420 -3.489 -0.702 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.236 0.541 1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.292 -2.499 1.410 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.912 -0.996 3.051 1.00 0.00 H new ATOM 303 N PHE A 19 0.483 -5.193 -3.083 1.00 0.00 N ATOM 304 CA PHE A 19 1.017 -6.139 -4.049 1.00 0.00 C ATOM 305 C PHE A 19 -0.090 -7.057 -4.554 1.00 0.00 C ATOM 306 O PHE A 19 -0.699 -7.786 -3.772 1.00 0.00 O ATOM 307 CB PHE A 19 2.135 -6.920 -3.365 1.00 0.00 C ATOM 308 CG PHE A 19 2.860 -7.883 -4.277 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.818 -7.401 -5.187 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.576 -9.260 -4.214 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.520 -8.304 -6.004 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.274 -10.162 -5.034 1.00 0.00 C ATOM 313 CZ PHE A 19 4.257 -9.683 -5.919 1.00 0.00 C ATOM 0 H PHE A 19 0.022 -5.642 -2.292 1.00 0.00 H new ATOM 0 HA PHE A 19 1.419 -5.622 -4.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.856 -6.215 -2.951 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.715 -7.476 -2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.013 -6.341 -5.258 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.820 -9.624 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.262 -7.938 -6.698 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.057 -11.219 -4.985 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.811 -10.376 -6.535 1.00 0.00 H new ATOM 323 N ASN A 20 -0.378 -6.991 -5.855 1.00 0.00 N ATOM 324 CA ASN A 20 -1.306 -7.885 -6.526 1.00 0.00 C ATOM 325 C ASN A 20 -0.695 -9.285 -6.637 1.00 0.00 C ATOM 326 O ASN A 20 -0.014 -9.593 -7.615 1.00 0.00 O ATOM 327 CB ASN A 20 -1.687 -7.292 -7.887 1.00 0.00 C ATOM 328 CG ASN A 20 -2.791 -8.082 -8.561 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.575 -9.207 -8.993 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.980 -7.533 -8.699 1.00 0.00 N ATOM 0 H ASN A 20 0.038 -6.299 -6.478 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.223 -7.987 -5.946 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.009 -6.259 -7.755 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.809 -7.272 -8.533 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.727 -8.045 -9.168 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.154 -6.595 -8.337 1.00 0.00 H new ATOM 337 N HIS A 21 -0.937 -10.156 -5.654 1.00 0.00 N ATOM 338 CA HIS A 21 -0.356 -11.507 -5.660 1.00 0.00 C ATOM 339 C HIS A 21 -0.979 -12.460 -6.701 1.00 0.00 C ATOM 340 O HIS A 21 -0.656 -13.644 -6.706 1.00 0.00 O ATOM 341 CB HIS A 21 -0.347 -12.084 -4.238 1.00 0.00 C ATOM 342 CG HIS A 21 -1.692 -12.144 -3.571 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.077 -11.324 -2.517 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.699 -13.017 -3.861 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.311 -11.722 -2.180 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.715 -12.733 -2.973 1.00 0.00 N ATOM 0 H HIS A 21 -1.527 -9.955 -4.847 1.00 0.00 H new ATOM 0 HA HIS A 21 0.677 -11.409 -5.993 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.070 -13.090 -4.273 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.321 -11.483 -3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.700 -13.776 -4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.900 -11.292 -1.383 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.617 -13.207 -2.925 1.00 0.00 H new ATOM 354 N ILE A 22 -1.842 -11.956 -7.596 1.00 0.00 N ATOM 355 CA ILE A 22 -2.359 -12.686 -8.763 1.00 0.00 C ATOM 356 C ILE A 22 -1.492 -12.394 -10.011 1.00 0.00 C ATOM 357 O ILE A 22 -1.476 -13.189 -10.949 1.00 0.00 O ATOM 358 CB ILE A 22 -3.861 -12.339 -8.980 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.679 -12.471 -7.666 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.478 -13.227 -10.079 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.147 -12.037 -7.770 1.00 0.00 C ATOM 0 H ILE A 22 -2.208 -11.007 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.296 -13.759 -8.583 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.906 -11.298 -9.301 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.645 -13.510 -7.337 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.194 -11.876 -6.892 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.528 -12.965 -10.212 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.944 -13.070 -11.016 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.399 -14.274 -9.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.634 -12.166 -6.803 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.197 -10.989 -8.064 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.655 -12.648 -8.516 1.00 0.00 H new ATOM 373 N THR A 23 -0.744 -11.277 -10.028 1.00 0.00 N ATOM 374 CA THR A 23 -0.028 -10.770 -11.220 1.00 0.00 C ATOM 375 C THR A 23 1.389 -10.241 -10.961 1.00 0.00 C ATOM 376 O THR A 23 2.168 -10.138 -11.907 1.00 0.00 O ATOM 377 CB THR A 23 -0.803 -9.611 -11.865 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.920 -8.566 -10.926 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.204 -9.992 -12.348 1.00 0.00 C ATOM 0 H THR A 23 -0.616 -10.690 -9.204 1.00 0.00 H new ATOM 0 HA THR A 23 0.047 -11.647 -11.863 1.00 0.00 H new ATOM 0 HB THR A 23 -0.237 -9.311 -12.747 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.222 -8.930 -10.068 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.686 -9.120 -12.791 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.129 -10.783 -13.094 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.797 -10.344 -11.504 1.00 0.00 H new ATOM 387 N ASN A 24 1.727 -9.932 -9.702 1.00 0.00 N ATOM 388 CA ASN A 24 2.913 -9.230 -9.193 1.00 0.00 C ATOM 389 C ASN A 24 2.834 -7.691 -9.323 1.00 0.00 C ATOM 390 O ASN A 24 3.794 -7.012 -8.959 1.00 0.00 O ATOM 391 CB ASN A 24 4.239 -9.783 -9.765 1.00 0.00 C ATOM 392 CG ASN A 24 4.371 -11.296 -9.694 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.846 -11.857 -8.720 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.966 -11.989 -10.739 1.00 0.00 N ATOM 0 H ASN A 24 1.110 -10.196 -8.933 1.00 0.00 H new ATOM 0 HA ASN A 24 2.914 -9.443 -8.124 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.330 -9.471 -10.805 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.070 -9.332 -9.223 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.048 -13.006 -10.740 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.571 -11.509 -11.547 1.00 0.00 H new ATOM 401 N ALA A 25 1.727 -7.113 -9.819 1.00 0.00 N ATOM 402 CA ALA A 25 1.615 -5.655 -9.957 1.00 0.00 C ATOM 403 C ALA A 25 1.594 -4.941 -8.587 1.00 0.00 C ATOM 404 O ALA A 25 0.791 -5.278 -7.718 1.00 0.00 O ATOM 405 CB ALA A 25 0.359 -5.330 -10.775 1.00 0.00 C ATOM 0 H ALA A 25 0.904 -7.630 -10.128 1.00 0.00 H new ATOM 0 HA ALA A 25 2.497 -5.283 -10.479 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.265 -4.250 -10.884 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.438 -5.789 -11.761 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.520 -5.720 -10.262 1.00 0.00 H new ATOM 411 N SER A 26 2.429 -3.913 -8.396 1.00 0.00 N ATOM 412 CA SER A 26 2.585 -3.208 -7.115 1.00 0.00 C ATOM 413 C SER A 26 2.064 -1.767 -7.179 1.00 0.00 C ATOM 414 O SER A 26 2.503 -1.004 -8.041 1.00 0.00 O ATOM 415 CB SER A 26 4.058 -3.211 -6.702 1.00 0.00 C ATOM 416 OG SER A 26 4.811 -2.473 -7.646 1.00 0.00 O ATOM 0 H SER A 26 3.024 -3.541 -9.136 1.00 0.00 H new ATOM 0 HA SER A 26 1.988 -3.737 -6.372 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.170 -2.775 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.429 -4.234 -6.644 1.00 0.00 H new ATOM 0 HG SER A 26 4.234 -1.808 -8.077 1.00 0.00 H new ATOM 422 N GLN A 27 1.186 -1.388 -6.246 1.00 0.00 N ATOM 423 CA GLN A 27 0.540 -0.074 -6.155 1.00 0.00 C ATOM 424 C GLN A 27 0.837 0.568 -4.793 1.00 0.00 C ATOM 425 O GLN A 27 0.554 -0.023 -3.754 1.00 0.00 O ATOM 426 CB GLN A 27 -0.974 -0.255 -6.394 1.00 0.00 C ATOM 427 CG GLN A 27 -1.837 0.996 -6.152 1.00 0.00 C ATOM 428 CD GLN A 27 -1.421 2.199 -6.995 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.469 2.901 -6.680 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.116 2.488 -8.077 1.00 0.00 N ATOM 0 H GLN A 27 0.892 -2.017 -5.499 1.00 0.00 H new ATOM 0 HA GLN A 27 0.934 0.600 -6.915 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.125 -0.586 -7.422 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.334 -1.054 -5.746 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.878 0.756 -6.366 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.783 1.266 -5.097 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.910 1.906 -8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.860 3.294 -8.648 1.00 0.00 H new