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= 0.991 K(o=0.99,f=-9.7!) USER MOD Single : A 21 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.19) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.158 USER MOD Single : A 24 ASN : amide:sc= 0.202 X(o=0.2,f=-0.025) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.256 K(o=-0.26,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.241 1.126 2.588 1.00 0.00 N ATOM 246 CA VAL A 16 4.955 0.409 2.560 1.00 0.00 C ATOM 247 C VAL A 16 4.189 0.781 1.292 1.00 0.00 C ATOM 248 O VAL A 16 4.146 1.950 0.907 1.00 0.00 O ATOM 249 CB VAL A 16 4.118 0.739 3.816 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.640 0.319 3.722 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.711 0.024 5.035 1.00 0.00 C ATOM 0 HA VAL A 16 5.148 -0.664 2.558 1.00 0.00 H new ATOM 0 HB VAL A 16 4.154 1.825 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.126 0.587 4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.169 0.830 2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.577 -0.759 3.572 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.118 0.259 5.919 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.700 -1.053 4.866 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.738 0.356 5.188 1.00 0.00 H new ATOM 261 N TYR A 17 3.573 -0.221 0.664 1.00 0.00 N ATOM 262 CA TYR A 17 2.822 -0.125 -0.592 1.00 0.00 C ATOM 263 C TYR A 17 1.714 -1.190 -0.618 1.00 0.00 C ATOM 264 O TYR A 17 1.609 -1.983 0.310 1.00 0.00 O ATOM 265 CB TYR A 17 3.818 -0.333 -1.756 1.00 0.00 C ATOM 266 CG TYR A 17 4.517 -1.684 -1.814 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.602 -1.921 -0.952 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.140 -2.672 -2.751 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.310 -3.133 -1.013 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.896 -3.861 -2.858 1.00 0.00 C ATOM 271 CZ TYR A 17 5.990 -4.086 -1.995 1.00 0.00 C ATOM 272 OH TYR A 17 6.715 -5.234 -2.083 1.00 0.00 O ATOM 0 H TYR A 17 3.584 -1.171 1.035 1.00 0.00 H new ATOM 0 HA TYR A 17 2.346 0.851 -0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.283 -0.184 -2.694 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.580 0.444 -1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.894 -1.166 -0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.278 -2.519 -3.383 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.101 -3.332 -0.305 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.636 -4.599 -3.602 1.00 0.00 H new ATOM 0 HH TYR A 17 6.365 -5.787 -2.813 1.00 0.00 H new ATOM 282 N TYR A 18 0.911 -1.260 -1.680 1.00 0.00 N ATOM 283 CA TYR A 18 -0.040 -2.350 -1.939 1.00 0.00 C ATOM 284 C TYR A 18 0.374 -3.202 -3.132 1.00 0.00 C ATOM 285 O TYR A 18 0.691 -2.667 -4.194 1.00 0.00 O ATOM 286 CB TYR A 18 -1.447 -1.776 -2.148 1.00 0.00 C ATOM 287 CG TYR A 18 -2.108 -1.458 -0.835 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.542 -0.472 -0.019 1.00 0.00 C ATOM 289 CD2 TYR A 18 -3.220 -2.194 -0.387 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.026 -0.271 1.270 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.772 -1.924 0.878 1.00 0.00 C ATOM 292 CZ TYR A 18 -3.169 -0.965 1.720 1.00 0.00 C ATOM 293 OH TYR A 18 -3.738 -0.660 2.914 1.00 0.00 O ATOM 0 H TYR A 18 0.901 -0.543 -2.405 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.042 -3.003 -1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.387 -0.873 -2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.056 -2.492 -2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.729 0.134 -0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.648 -2.964 -1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.524 0.421 1.930 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.657 -2.450 1.205 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.516 -1.237 3.062 1.00 0.00 H new ATOM 303 N PHE A 19 0.294 -4.529 -2.986 1.00 0.00 N ATOM 304 CA PHE A 19 0.748 -5.503 -3.981 1.00 0.00 C ATOM 305 C PHE A 19 -0.309 -6.565 -4.262 1.00 0.00 C ATOM 306 O PHE A 19 -0.905 -7.104 -3.328 1.00 0.00 O ATOM 307 CB PHE A 19 2.006 -6.173 -3.434 1.00 0.00 C ATOM 308 CG PHE A 19 2.696 -7.152 -4.364 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.422 -6.677 -5.471 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.650 -8.536 -4.107 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.113 -7.573 -6.304 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.349 -9.434 -4.936 1.00 0.00 C ATOM 313 CZ PHE A 19 4.083 -8.952 -6.033 1.00 0.00 C ATOM 0 H PHE A 19 -0.098 -4.965 -2.151 1.00 0.00 H new ATOM 0 HA PHE A 19 0.945 -4.985 -4.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.720 -5.395 -3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.744 -6.698 -2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.448 -5.618 -5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.077 -8.910 -3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.668 -7.202 -7.153 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.321 -10.494 -4.729 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.623 -9.640 -6.667 1.00 0.00 H new ATOM 323 N ASN A 20 -0.505 -6.891 -5.542 1.00 0.00 N ATOM 324 CA ASN A 20 -1.313 -8.020 -5.971 1.00 0.00 C ATOM 325 C ASN A 20 -0.462 -9.286 -6.065 1.00 0.00 C ATOM 326 O ASN A 20 0.211 -9.517 -7.067 1.00 0.00 O ATOM 327 CB ASN A 20 -2.073 -7.694 -7.262 1.00 0.00 C ATOM 328 CG ASN A 20 -3.134 -8.756 -7.518 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.818 -9.912 -7.753 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.401 -8.408 -7.398 1.00 0.00 N ATOM 0 H ASN A 20 -0.098 -6.366 -6.316 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.076 -8.219 -5.219 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.540 -6.712 -7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.380 -7.650 -8.102 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.134 -9.109 -7.502 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.647 -7.438 -7.202 1.00 0.00 H new ATOM 337 N HIS A 21 -0.519 -10.133 -5.033 1.00 0.00 N ATOM 338 CA HIS A 21 0.221 -11.402 -4.988 1.00 0.00 C ATOM 339 C HIS A 21 -0.387 -12.524 -5.857 1.00 0.00 C ATOM 340 O HIS A 21 -0.173 -13.701 -5.580 1.00 0.00 O ATOM 341 CB HIS A 21 0.475 -11.800 -3.525 1.00 0.00 C ATOM 342 CG HIS A 21 -0.744 -11.790 -2.643 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.985 -10.859 -1.631 1.00 0.00 N ATOM 344 CD2 HIS A 21 -1.783 -12.672 -2.711 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.178 -11.199 -1.115 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.676 -12.284 -1.738 1.00 0.00 N ATOM 0 H HIS A 21 -1.082 -9.959 -4.200 1.00 0.00 H new ATOM 0 HA HIS A 21 1.189 -11.240 -5.462 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.910 -12.799 -3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.216 -11.121 -3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -1.884 -13.505 -3.390 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.671 -10.674 -0.310 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.563 -12.740 -1.525 1.00 0.00 H new ATOM 354 N ILE A 22 -1.135 -12.162 -6.910 1.00 0.00 N ATOM 355 CA ILE A 22 -1.612 -13.071 -7.960 1.00 0.00 C ATOM 356 C ILE A 22 -1.118 -12.583 -9.338 1.00 0.00 C ATOM 357 O ILE A 22 -0.680 -13.401 -10.144 1.00 0.00 O ATOM 358 CB ILE A 22 -3.156 -13.229 -7.918 1.00 0.00 C ATOM 359 CG1 ILE A 22 -3.672 -13.527 -6.487 1.00 0.00 C ATOM 360 CG2 ILE A 22 -3.588 -14.339 -8.895 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.197 -13.646 -6.370 1.00 0.00 C ATOM 0 H ILE A 22 -1.433 -11.198 -7.058 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.196 -14.062 -7.780 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.601 -12.282 -8.224 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.220 -14.456 -6.138 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.330 -12.736 -5.820 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.672 -14.449 -8.865 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.278 -14.075 -9.906 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.120 -15.280 -8.607 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.467 -13.855 -5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.660 -12.711 -6.684 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.549 -14.457 -7.008 1.00 0.00 H new ATOM 373 N THR A 23 -1.122 -11.265 -9.598 1.00 0.00 N ATOM 374 CA THR A 23 -0.656 -10.680 -10.872 1.00 0.00 C ATOM 375 C THR A 23 0.751 -10.076 -10.814 1.00 0.00 C ATOM 376 O THR A 23 1.394 -9.964 -11.857 1.00 0.00 O ATOM 377 CB THR A 23 -1.613 -9.588 -11.376 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.585 -8.466 -10.523 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.064 -10.063 -11.487 1.00 0.00 C ATOM 0 H THR A 23 -1.450 -10.569 -8.928 1.00 0.00 H new ATOM 0 HA THR A 23 -0.632 -11.528 -11.557 1.00 0.00 H new ATOM 0 HB THR A 23 -1.259 -9.327 -12.373 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.200 -7.782 -10.862 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.688 -9.245 -11.848 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.121 -10.898 -12.185 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.418 -10.384 -10.507 1.00 0.00 H new ATOM 387 N ASN A 24 1.236 -9.714 -9.618 1.00 0.00 N ATOM 388 CA ASN A 24 2.454 -8.949 -9.304 1.00 0.00 C ATOM 389 C ASN A 24 2.301 -7.424 -9.482 1.00 0.00 C ATOM 390 O ASN A 24 3.293 -6.699 -9.388 1.00 0.00 O ATOM 391 CB ASN A 24 3.713 -9.501 -10.006 1.00 0.00 C ATOM 392 CG ASN A 24 3.889 -11.001 -9.844 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.466 -11.479 -8.879 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.395 -11.772 -10.792 1.00 0.00 N ATOM 0 H ASN A 24 0.740 -9.973 -8.765 1.00 0.00 H new ATOM 0 HA ASN A 24 2.605 -9.101 -8.235 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.661 -9.262 -11.068 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.593 -8.995 -9.608 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.491 -12.785 -10.727 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.916 -11.355 -11.590 1.00 0.00 H new ATOM 401 N ALA A 25 1.085 -6.911 -9.733 1.00 0.00 N ATOM 402 CA ALA A 25 0.846 -5.466 -9.775 1.00 0.00 C ATOM 403 C ALA A 25 1.138 -4.789 -8.417 1.00 0.00 C ATOM 404 O ALA A 25 1.021 -5.414 -7.363 1.00 0.00 O ATOM 405 CB ALA A 25 -0.595 -5.215 -10.231 1.00 0.00 C ATOM 0 H ALA A 25 0.256 -7.478 -9.909 1.00 0.00 H new ATOM 0 HA ALA A 25 1.535 -5.016 -10.489 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.784 -4.142 -10.266 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.742 -5.642 -11.223 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.285 -5.682 -9.529 1.00 0.00 H new ATOM 411 N SER A 26 1.494 -3.497 -8.430 1.00 0.00 N ATOM 412 CA SER A 26 1.849 -2.724 -7.231 1.00 0.00 C ATOM 413 C SER A 26 1.344 -1.280 -7.302 1.00 0.00 C ATOM 414 O SER A 26 1.202 -0.723 -8.389 1.00 0.00 O ATOM 415 CB SER A 26 3.364 -2.745 -6.979 1.00 0.00 C ATOM 416 OG SER A 26 4.095 -2.295 -8.101 1.00 0.00 O ATOM 0 H SER A 26 1.544 -2.950 -9.289 1.00 0.00 H new ATOM 0 HA SER A 26 1.350 -3.209 -6.392 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.597 -2.117 -6.119 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.675 -3.759 -6.727 1.00 0.00 H new ATOM 0 HG SER A 26 5.054 -2.322 -7.899 1.00 0.00 H new ATOM 422 N GLN A 27 1.046 -0.687 -6.138 1.00 0.00 N ATOM 423 CA GLN A 27 0.664 0.720 -5.995 1.00 0.00 C ATOM 424 C GLN A 27 1.300 1.336 -4.742 1.00 0.00 C ATOM 425 O GLN A 27 1.241 0.746 -3.663 1.00 0.00 O ATOM 426 CB GLN A 27 -0.876 0.862 -5.930 1.00 0.00 C ATOM 427 CG GLN A 27 -1.473 1.725 -7.055 1.00 0.00 C ATOM 428 CD GLN A 27 -1.023 3.189 -7.031 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.160 3.506 -7.032 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.930 4.144 -6.980 1.00 0.00 N ATOM 0 H GLN A 27 1.065 -1.187 -5.249 1.00 0.00 H new ATOM 0 HA GLN A 27 1.031 1.257 -6.870 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.324 -0.131 -5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.150 1.296 -4.969 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.200 1.289 -8.016 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.560 1.690 -6.986 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.922 3.906 -6.978 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.640 5.121 -6.943 1.00 0.00 H new