USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0645 X(o=-0.064,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= -1.48 (180deg=-1.48) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 6.822 -0.633 -1.319 1.00 0.00 N ATOM 182 CA TRP A 11 5.987 -0.708 -0.080 1.00 0.00 C ATOM 183 C TRP A 11 4.820 0.275 -0.177 1.00 0.00 C ATOM 184 O TRP A 11 3.686 -0.107 0.030 1.00 0.00 O ATOM 185 CB TRP A 11 6.871 -0.274 1.096 1.00 0.00 C ATOM 186 CG TRP A 11 6.763 -1.208 2.257 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.787 -1.453 3.099 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.637 -2.007 2.733 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.375 -2.355 4.061 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.058 -2.727 3.878 1.00 0.00 C ATOM 191 CE3 TRP A 11 4.313 -2.182 2.293 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.191 -3.587 4.558 1.00 0.00 C ATOM 193 CZ3 TRP A 11 3.443 -3.042 2.972 1.00 0.00 C ATOM 194 CH2 TRP A 11 3.878 -3.745 4.102 1.00 0.00 C ATOM 0 HA TRP A 11 5.602 -1.720 0.050 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.909 -0.223 0.768 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.586 0.730 1.411 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.772 -1.014 3.032 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.970 -2.703 4.813 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.964 -1.647 1.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.532 -4.126 5.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.429 -3.164 2.622 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.201 -4.408 4.621 1.00 0.00 H new ATOM 205 N ALA A 12 5.100 1.521 -0.486 1.00 0.00 N ATOM 206 CA ALA A 12 4.019 2.549 -0.599 1.00 0.00 C ATOM 207 C ALA A 12 2.932 2.091 -1.584 1.00 0.00 C ATOM 208 O ALA A 12 1.761 2.293 -1.329 1.00 0.00 O ATOM 209 CB ALA A 12 4.678 3.848 -1.069 1.00 0.00 C ATOM 0 H ALA A 12 6.041 1.871 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 12 3.528 2.699 0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.921 4.626 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.428 4.159 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.155 3.685 -2.036 1.00 0.00 H new ATOM 215 N LYS A 13 3.313 1.475 -2.681 1.00 0.00 N ATOM 216 CA LYS A 13 2.321 0.980 -3.691 1.00 0.00 C ATOM 217 C LYS A 13 1.453 -0.094 -3.013 1.00 0.00 C ATOM 218 O LYS A 13 0.245 -0.094 -3.159 1.00 0.00 O ATOM 219 CB LYS A 13 3.170 0.423 -4.848 1.00 0.00 C ATOM 220 CG LYS A 13 2.324 -0.369 -5.853 1.00 0.00 C ATOM 221 CD LYS A 13 3.238 -1.168 -6.791 1.00 0.00 C ATOM 222 CE LYS A 13 3.652 -2.497 -6.140 1.00 0.00 C ATOM 223 NZ LYS A 13 3.618 -3.530 -7.220 1.00 0.00 N ATOM 0 H LYS A 13 4.287 1.292 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 13 1.642 1.744 -4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.667 1.246 -5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.952 -0.221 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.652 -1.045 -5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.700 0.312 -6.432 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.722 -1.363 -7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.125 -0.582 -7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.649 -2.422 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.972 -2.760 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.892 -4.453 -6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.656 -3.592 -7.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.282 -3.265 -7.975 1.00 0.00 H new ATOM 237 N HIS A 14 2.068 -0.989 -2.271 1.00 0.00 N ATOM 238 CA HIS A 14 1.318 -2.070 -1.557 1.00 0.00 C ATOM 239 C HIS A 14 0.493 -1.445 -0.422 1.00 0.00 C ATOM 240 O HIS A 14 -0.659 -1.793 -0.245 1.00 0.00 O ATOM 241 CB HIS A 14 2.382 -3.028 -1.006 1.00 0.00 C ATOM 242 CG HIS A 14 1.721 -4.265 -0.463 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.655 -5.444 -1.185 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.091 -4.519 0.731 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.007 -6.346 -0.428 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.641 -5.836 0.750 1.00 0.00 N ATOM 0 H HIS A 14 3.078 -1.014 -2.129 1.00 0.00 H new ATOM 0 HA HIS A 14 0.626 -2.601 -2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.086 -3.297 -1.794 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.956 -2.536 -0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.964 -3.806 1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.807 -7.362 -0.736 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.140 -6.309 1.502 1.00 0.00 H new ATOM 254 N MET A 15 1.069 -0.534 0.332 1.00 0.00 N ATOM 255 CA MET A 15 0.334 0.130 1.454 1.00 0.00 C ATOM 256 C MET A 15 -0.840 0.928 0.872 1.00 0.00 C ATOM 257 O MET A 15 -1.939 0.843 1.387 1.00 0.00 O ATOM 258 CB MET A 15 1.340 1.044 2.165 1.00 0.00 C ATOM 259 CG MET A 15 0.830 1.394 3.568 1.00 0.00 C ATOM 260 SD MET A 15 1.759 0.470 4.819 1.00 0.00 S ATOM 261 CE MET A 15 1.078 -1.171 4.469 1.00 0.00 C ATOM 0 H MET A 15 2.032 -0.220 0.213 1.00 0.00 H new ATOM 0 HA MET A 15 -0.074 -0.588 2.165 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.308 0.548 2.234 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.489 1.955 1.585 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.934 2.465 3.744 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.232 1.160 3.646 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.526 -1.902 5.142 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.002 -1.156 4.617 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.299 -1.444 3.437 1.00 0.00 H new ATOM 271 N TRP A 16 -0.626 1.678 -0.190 1.00 0.00 N ATOM 272 CA TRP A 16 -1.737 2.466 -0.812 1.00 0.00 C ATOM 273 C TRP A 16 -2.746 1.487 -1.420 1.00 0.00 C ATOM 274 O TRP A 16 -3.928 1.769 -1.430 1.00 0.00 O ATOM 275 CB TRP A 16 -1.129 3.393 -1.873 1.00 0.00 C ATOM 276 CG TRP A 16 -1.889 4.683 -1.912 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.301 5.314 -3.034 1.00 0.00 C ATOM 278 CD2 TRP A 16 -2.336 5.509 -0.796 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.969 6.472 -2.681 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.018 6.637 -1.311 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.213 5.386 0.597 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -3.560 7.610 -0.465 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.755 6.357 1.449 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.427 7.467 0.921 1.00 0.00 C ATOM 0 H TRP A 16 0.278 1.776 -0.652 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.260 3.078 -0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.080 3.584 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.160 2.912 -2.851 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.135 4.969 -4.044 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.376 7.125 -3.351 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.696 4.535 1.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.077 8.464 -0.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.654 6.249 2.519 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.842 8.212 1.583 1.00 0.00 H new ATOM 295 N ASN A 17 -2.293 0.348 -1.903 1.00 0.00 N ATOM 296 CA ASN A 17 -3.209 -0.674 -2.494 1.00 0.00 C ATOM 297 C ASN A 17 -4.114 -1.147 -1.349 1.00 0.00 C ATOM 298 O ASN A 17 -5.311 -1.256 -1.532 1.00 0.00 O ATOM 299 CB ASN A 17 -2.313 -1.799 -3.033 1.00 0.00 C ATOM 300 CG ASN A 17 -3.126 -3.065 -3.319 1.00 0.00 C ATOM 301 OD1 ASN A 17 -2.888 -4.096 -2.722 1.00 0.00 O ATOM 302 ND2 ASN A 17 -4.079 -3.050 -4.209 1.00 0.00 N ATOM 0 H ASN A 17 -1.308 0.084 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.833 -0.307 -3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.818 -1.468 -3.946 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.530 -2.022 -2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.615 -3.897 -4.397 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.289 -2.191 -4.717 1.00 0.00 H new ATOM 309 N PHE A 18 -3.542 -1.400 -0.189 1.00 0.00 N ATOM 310 CA PHE A 18 -4.336 -1.845 0.999 1.00 0.00 C ATOM 311 C PHE A 18 -5.369 -0.740 1.293 1.00 0.00 C ATOM 312 O PHE A 18 -6.531 -1.017 1.524 1.00 0.00 O ATOM 313 CB PHE A 18 -3.316 -1.973 2.141 1.00 0.00 C ATOM 314 CG PHE A 18 -3.994 -2.454 3.404 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.238 -3.818 3.606 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.379 -1.524 4.377 1.00 0.00 C ATOM 317 CE1 PHE A 18 -4.867 -4.249 4.780 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.008 -1.955 5.550 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.253 -3.318 5.752 1.00 0.00 C ATOM 0 H PHE A 18 -2.540 -1.314 -0.018 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.866 -2.787 0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.528 -2.670 1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.840 -1.009 2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.941 -4.537 2.857 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.190 -0.472 4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.055 -5.301 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.304 -1.236 6.299 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.739 -3.651 6.657 1.00 0.00 H new ATOM 329 N ILE A 19 -4.926 0.500 1.269 1.00 0.00 N ATOM 330 CA ILE A 19 -5.813 1.680 1.526 1.00 0.00 C ATOM 331 C ILE A 19 -6.909 1.748 0.450 1.00 0.00 C ATOM 332 O ILE A 19 -8.062 1.972 0.774 1.00 0.00 O ATOM 333 CB ILE A 19 -4.879 2.908 1.503 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.165 3.047 2.857 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.625 4.211 1.183 1.00 0.00 C ATOM 336 CD1 ILE A 19 -5.166 3.237 4.004 1.00 0.00 C ATOM 0 H ILE A 19 -3.955 0.746 1.075 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.335 1.623 2.481 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.153 2.742 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.561 2.159 3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.482 3.896 2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.920 5.042 1.180 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.095 4.130 0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.390 4.387 1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.626 3.332 4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.752 4.139 3.829 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.832 2.375 4.052 1.00 0.00 H new ATOM 348 N SER A 20 -6.562 1.555 -0.805 1.00 0.00 N ATOM 349 CA SER A 20 -7.582 1.604 -1.900 1.00 0.00 C ATOM 350 C SER A 20 -8.580 0.443 -1.763 1.00 0.00 C ATOM 351 O SER A 20 -9.733 0.600 -2.120 1.00 0.00 O ATOM 352 CB SER A 20 -6.810 1.538 -3.221 1.00 0.00 C ATOM 353 OG SER A 20 -6.453 2.863 -3.602 1.00 0.00 O ATOM 0 H SER A 20 -5.609 1.365 -1.116 1.00 0.00 H new ATOM 0 HA SER A 20 -8.172 2.519 -1.854 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.917 0.923 -3.108 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.421 1.073 -3.994 1.00 0.00 H new ATOM 0 HG SER A 20 -5.956 2.838 -4.446 1.00 0.00 H new ATOM 359 N GLY A 21 -8.162 -0.694 -1.249 1.00 0.00 N ATOM 360 CA GLY A 21 -9.076 -1.864 -1.074 1.00 0.00 C ATOM 361 C GLY A 21 -10.062 -1.564 0.064 1.00 0.00 C ATOM 362 O GLY A 21 -11.250 -1.780 -0.083 1.00 0.00 O ATOM 0 H GLY A 21 -7.205 -0.859 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.618 -2.060 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.500 -2.761 -0.846 1.00 0.00 H new ATOM 366 N ILE A 22 -9.576 -1.066 1.181 1.00 0.00 N ATOM 367 CA ILE A 22 -10.470 -0.737 2.341 1.00 0.00 C ATOM 368 C ILE A 22 -11.475 0.353 1.928 1.00 0.00 C ATOM 369 O ILE A 22 -12.618 0.303 2.340 1.00 0.00 O ATOM 370 CB ILE A 22 -9.562 -0.274 3.494 1.00 0.00 C ATOM 371 CG1 ILE A 22 -8.656 -1.423 3.972 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.396 0.237 4.677 1.00 0.00 C ATOM 373 CD1 ILE A 22 -9.463 -2.593 4.549 1.00 0.00 C ATOM 0 H ILE A 22 -8.587 -0.872 1.339 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.053 -1.601 2.660 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.942 0.539 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.050 -1.777 3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.967 -1.050 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.731 0.558 5.479 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.008 1.079 4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.042 -0.563 5.040 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.782 -3.380 4.873 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -10.048 -2.246 5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -10.133 -2.985 3.784 1.00 0.00 H new ATOM 385 N GLN A 23 -11.068 1.315 1.127 1.00 0.00 N ATOM 386 CA GLN A 23 -11.998 2.405 0.679 1.00 0.00 C ATOM 387 C GLN A 23 -13.237 1.838 -0.032 1.00 0.00 C ATOM 388 O GLN A 23 -14.281 2.462 -0.020 1.00 0.00 O ATOM 389 CB GLN A 23 -11.186 3.309 -0.255 1.00 0.00 C ATOM 390 CG GLN A 23 -11.893 4.656 -0.451 1.00 0.00 C ATOM 391 CD GLN A 23 -11.493 5.633 0.660 1.00 0.00 C ATOM 392 OE1 GLN A 23 -12.092 5.641 1.715 1.00 0.00 O ATOM 393 NE2 GLN A 23 -10.504 6.464 0.476 1.00 0.00 N ATOM 0 H GLN A 23 -10.119 1.391 0.761 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.377 2.964 1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.192 3.471 0.161 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.052 2.819 -1.219 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.632 5.074 -1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.973 4.512 -0.446 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.995 6.464 -0.408 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.240 7.114 1.216 1.00 0.00 H new