USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 119 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 47:sc= 0.634 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N ASN A 16 -1.413 0.497 3.130 1.00 0.00 N ATOM 259 CA ASN A 16 -0.744 -0.557 3.901 1.00 0.00 C ATOM 260 C ASN A 16 0.791 -0.418 3.856 1.00 0.00 C ATOM 261 O ASN A 16 1.459 -0.609 4.873 1.00 0.00 O ATOM 262 CB ASN A 16 -1.210 -1.938 3.398 1.00 0.00 C ATOM 263 CG ASN A 16 -1.744 -2.792 4.537 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.003 -3.319 5.354 1.00 0.00 O ATOM 265 ND2 ASN A 16 -3.046 -2.946 4.641 1.00 0.00 N ATOM 0 HA ASN A 16 -1.026 -0.453 4.949 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.986 -1.809 2.643 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.378 -2.451 2.916 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.434 -3.504 5.402 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.667 -2.508 3.961 1.00 0.00 H new ATOM 272 N TRP A 17 1.356 -0.030 2.704 1.00 0.00 N ATOM 273 CA TRP A 17 2.799 0.209 2.540 1.00 0.00 C ATOM 274 C TRP A 17 3.358 1.265 3.513 1.00 0.00 C ATOM 275 O TRP A 17 4.496 1.135 3.964 1.00 0.00 O ATOM 276 CB TRP A 17 3.107 0.592 1.087 1.00 0.00 C ATOM 277 CG TRP A 17 4.564 0.762 0.779 1.00 0.00 C ATOM 278 CD1 TRP A 17 5.453 -0.245 0.618 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.326 2.001 0.620 1.00 0.00 C ATOM 280 NE1 TRP A 17 6.706 0.281 0.365 1.00 0.00 N ATOM 281 CE2 TRP A 17 6.686 1.660 0.353 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.009 3.378 0.674 1.00 0.00 C ATOM 283 CZ2 TRP A 17 7.678 2.629 0.141 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.999 4.361 0.463 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.329 3.989 0.195 1.00 0.00 C ATOM 0 H TRP A 17 0.820 0.129 1.851 1.00 0.00 H new ATOM 0 HA TRP A 17 3.303 -0.725 2.787 1.00 0.00 H new ATOM 0 HB2 TRP A 17 2.698 -0.175 0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 17 2.589 1.522 0.853 1.00 0.00 H new ATOM 0 HD1 TRP A 17 5.220 -1.298 0.678 1.00 0.00 H new ATOM 0 HE1 TRP A 17 7.542 -0.281 0.207 1.00 0.00 H new ATOM 0 HE3 TRP A 17 3.993 3.682 0.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 8.697 2.333 -0.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.734 5.407 0.508 1.00 0.00 H new ATOM 0 HH2 TRP A 17 8.080 4.747 0.031 1.00 0.00 H new ATOM 296 N PHE A 18 2.550 2.257 3.912 1.00 0.00 N ATOM 297 CA PHE A 18 2.928 3.262 4.915 1.00 0.00 C ATOM 298 C PHE A 18 3.341 2.629 6.260 1.00 0.00 C ATOM 299 O PHE A 18 4.291 3.081 6.906 1.00 0.00 O ATOM 300 CB PHE A 18 1.783 4.271 5.098 1.00 0.00 C ATOM 301 CG PHE A 18 2.265 5.664 5.461 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.646 5.974 6.782 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.362 6.651 4.461 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.125 7.260 7.096 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.836 7.937 4.776 1.00 0.00 C ATOM 306 CZ PHE A 18 3.220 8.241 6.094 1.00 0.00 C ATOM 0 H PHE A 18 1.607 2.385 3.544 1.00 0.00 H new ATOM 0 HA PHE A 18 3.809 3.787 4.545 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.203 4.323 4.177 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.112 3.911 5.878 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.570 5.223 7.555 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.071 6.419 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.420 7.493 8.108 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.905 8.691 4.006 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.588 9.227 6.336 1.00 0.00 H new ATOM 316 N ASN A 19 2.654 1.557 6.682 1.00 0.00 N ATOM 317 CA ASN A 19 3.005 0.796 7.883 1.00 0.00 C ATOM 318 C ASN A 19 4.338 0.050 7.686 1.00 0.00 C ATOM 319 O ASN A 19 5.186 0.069 8.577 1.00 0.00 O ATOM 320 CB ASN A 19 1.855 -0.166 8.230 1.00 0.00 C ATOM 321 CG ASN A 19 2.135 -0.955 9.500 1.00 0.00 C ATOM 322 OD1 ASN A 19 2.591 -2.088 9.470 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.874 -0.386 10.656 1.00 0.00 N ATOM 0 H ASN A 19 1.835 1.194 6.194 1.00 0.00 H new ATOM 0 HA ASN A 19 3.146 1.480 8.720 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.932 0.401 8.352 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.698 -0.857 7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.052 -0.890 11.524 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.493 0.560 10.684 1.00 0.00 H new ATOM 330 N ILE A 20 4.551 -0.557 6.511 1.00 0.00 N ATOM 331 CA ILE A 20 5.784 -1.279 6.148 1.00 0.00 C ATOM 332 C ILE A 20 7.027 -0.377 6.230 1.00 0.00 C ATOM 333 O ILE A 20 8.033 -0.801 6.799 1.00 0.00 O ATOM 334 CB ILE A 20 5.658 -1.964 4.766 1.00 0.00 C ATOM 335 CG1 ILE A 20 4.422 -2.889 4.666 1.00 0.00 C ATOM 336 CG2 ILE A 20 6.930 -2.756 4.413 1.00 0.00 C ATOM 337 CD1 ILE A 20 4.337 -4.014 5.709 1.00 0.00 C ATOM 0 H ILE A 20 3.855 -0.561 5.766 1.00 0.00 H new ATOM 0 HA ILE A 20 5.921 -2.068 6.887 1.00 0.00 H new ATOM 0 HB ILE A 20 5.527 -1.157 4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.525 -2.275 4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.409 -3.339 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.808 -3.224 3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.784 -2.079 4.387 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.100 -3.526 5.166 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.431 -4.597 5.542 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.208 -4.662 5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.311 -3.582 6.709 1.00 0.00 H new ATOM 349 N THR A 21 6.971 0.871 5.743 1.00 0.00 N ATOM 350 CA THR A 21 8.088 1.837 5.860 1.00 0.00 C ATOM 351 C THR A 21 8.540 2.076 7.304 1.00 0.00 C ATOM 352 O THR A 21 9.743 2.167 7.555 1.00 0.00 O ATOM 353 CB THR A 21 7.800 3.208 5.206 1.00 0.00 C ATOM 354 OG1 THR A 21 6.426 3.462 5.009 1.00 0.00 O ATOM 355 CG2 THR A 21 8.471 3.325 3.840 1.00 0.00 C ATOM 0 H THR A 21 6.155 1.244 5.257 1.00 0.00 H new ATOM 0 HA THR A 21 8.893 1.350 5.310 1.00 0.00 H new ATOM 0 HB THR A 21 8.201 3.935 5.912 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.932 3.239 5.825 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.248 4.301 3.408 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.550 3.216 3.954 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.095 2.542 3.182 1.00 0.00 H new ATOM 363 N ASN A 22 7.612 2.152 8.266 1.00 0.00 N ATOM 364 CA ASN A 22 7.952 2.295 9.686 1.00 0.00 C ATOM 365 C ASN A 22 8.340 0.953 10.339 1.00 0.00 C ATOM 366 O ASN A 22 9.275 0.902 11.138 1.00 0.00 O ATOM 367 CB ASN A 22 6.786 2.980 10.419 1.00 0.00 C ATOM 368 CG ASN A 22 7.233 3.509 11.774 1.00 0.00 C ATOM 369 OD1 ASN A 22 7.864 4.552 11.878 1.00 0.00 O ATOM 370 ND2 ASN A 22 6.937 2.820 12.853 1.00 0.00 N ATOM 0 H ASN A 22 6.609 2.116 8.083 1.00 0.00 H new ATOM 0 HA ASN A 22 8.839 2.923 9.768 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.401 3.800 9.813 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.968 2.272 10.552 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.233 3.156 13.770 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.411 1.950 12.774 1.00 0.00 H new ATOM 377 N TRP A 23 7.664 -0.147 9.983 1.00 0.00 N ATOM 378 CA TRP A 23 7.963 -1.503 10.469 1.00 0.00 C ATOM 379 C TRP A 23 9.368 -1.984 10.078 1.00 0.00 C ATOM 380 O TRP A 23 9.991 -2.739 10.822 1.00 0.00 O ATOM 381 CB TRP A 23 6.895 -2.479 9.962 1.00 0.00 C ATOM 382 CG TRP A 23 6.961 -3.864 10.537 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.950 -4.165 11.858 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.044 -5.146 9.837 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.997 -5.535 12.023 1.00 0.00 N ATOM 386 CE2 TRP A 23 7.038 -6.190 10.810 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.116 -5.537 8.481 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.076 -7.547 10.462 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.178 -6.899 8.120 1.00 0.00 C ATOM 390 CH2 TRP A 23 7.152 -7.903 9.104 1.00 0.00 C ATOM 0 H TRP A 23 6.877 -0.120 9.335 1.00 0.00 H new ATOM 0 HA TRP A 23 7.945 -1.470 11.558 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.912 -2.060 10.180 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.978 -2.550 8.878 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.910 -3.443 12.660 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.001 -6.004 12.929 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.124 -4.781 7.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.047 -8.309 11.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 7.246 -7.173 7.078 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.190 -8.944 8.818 1.00 0.00 H new ATOM 401 N LEU A 24 9.905 -1.495 8.956 1.00 0.00 N ATOM 402 CA LEU A 24 11.270 -1.758 8.483 1.00 0.00 C ATOM 403 C LEU A 24 12.320 -1.484 9.581 1.00 0.00 C ATOM 404 O LEU A 24 13.230 -2.288 9.776 1.00 0.00 O ATOM 405 CB LEU A 24 11.526 -0.928 7.205 1.00 0.00 C ATOM 406 CG LEU A 24 11.941 -1.778 5.991 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.796 -0.964 4.703 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.391 -2.252 6.103 1.00 0.00 C ATOM 0 H LEU A 24 9.383 -0.883 8.329 1.00 0.00 H new ATOM 0 HA LEU A 24 11.369 -2.816 8.239 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.622 -0.371 6.956 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.306 -0.195 7.408 1.00 0.00 H new ATOM 0 HG LEU A 24 11.285 -2.648 5.968 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.092 -1.576 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.758 -0.654 4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.434 -0.082 4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.647 -2.849 5.228 1.00 0.00 H new ATOM 0 HD22 LEU A 24 14.053 -1.388 6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.507 -2.857 7.002 1.00 0.00 H new ATOM 420 N TRP A 25 12.154 -0.397 10.346 1.00 0.00 N ATOM 421 CA TRP A 25 13.005 -0.053 11.499 1.00 0.00 C ATOM 422 C TRP A 25 12.910 -1.052 12.669 1.00 0.00 C ATOM 423 O TRP A 25 13.870 -1.188 13.427 1.00 0.00 O ATOM 424 CB TRP A 25 12.678 1.364 12.002 1.00 0.00 C ATOM 425 CG TRP A 25 13.642 2.439 11.597 1.00 0.00 C ATOM 426 CD1 TRP A 25 13.303 3.630 11.048 1.00 0.00 C ATOM 427 CD2 TRP A 25 15.097 2.464 11.749 1.00 0.00 C ATOM 428 NE1 TRP A 25 14.443 4.385 10.847 1.00 0.00 N ATOM 429 CE2 TRP A 25 15.576 3.716 11.260 1.00 0.00 C ATOM 430 CE3 TRP A 25 16.062 1.564 12.258 1.00 0.00 C ATOM 431 CZ2 TRP A 25 16.938 4.057 11.271 1.00 0.00 C ATOM 432 CZ3 TRP A 25 17.432 1.891 12.266 1.00 0.00 C ATOM 433 CH2 TRP A 25 17.871 3.134 11.776 1.00 0.00 C ATOM 0 H TRP A 25 11.411 0.282 10.180 1.00 0.00 H new ATOM 0 HA TRP A 25 14.031 -0.100 11.133 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.686 1.637 11.642 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.626 1.340 13.091 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.298 3.941 10.805 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.446 5.322 10.443 1.00 0.00 H new ATOM 0 HE3 TRP A 25 15.743 0.609 12.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 17.265 5.016 10.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 18.150 1.182 12.651 1.00 0.00 H new ATOM 0 HH2 TRP A 25 18.923 3.379 11.788 1.00 0.00 H new ATOM 444 N TYR A 26 11.781 -1.748 12.834 1.00 0.00 N ATOM 445 CA TYR A 26 11.608 -2.799 13.841 1.00 0.00 C ATOM 446 C TYR A 26 12.382 -4.078 13.464 1.00 0.00 C ATOM 447 O TYR A 26 12.952 -4.742 14.332 1.00 0.00 O ATOM 448 CB TYR A 26 10.111 -3.105 14.018 1.00 0.00 C ATOM 449 CG TYR A 26 9.706 -3.315 15.465 1.00 0.00 C ATOM 450 CD1 TYR A 26 10.050 -4.502 16.139 1.00 0.00 C ATOM 451 CD2 TYR A 26 9.007 -2.298 16.142 1.00 0.00 C ATOM 452 CE1 TYR A 26 9.694 -4.673 17.491 1.00 0.00 C ATOM 453 CE2 TYR A 26 8.640 -2.467 17.492 1.00 0.00 C ATOM 454 CZ TYR A 26 8.985 -3.658 18.172 1.00 0.00 C ATOM 455 OH TYR A 26 8.643 -3.832 19.479 1.00 0.00 O ATOM 0 H TYR A 26 10.950 -1.595 12.263 1.00 0.00 H new ATOM 0 HA TYR A 26 12.016 -2.439 14.785 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.528 -2.284 13.601 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.860 -3.998 13.445 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.587 -5.282 15.619 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.751 -1.385 15.625 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.964 -5.582 18.008 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.096 -1.688 18.006 1.00 0.00 H new ATOM 0 HH TYR A 26 8.161 -3.041 19.799 1.00 0.00 H new ATOM 465 N ILE A 27 12.409 -4.420 12.170 1.00 0.00 N ATOM 466 CA ILE A 27 13.112 -5.594 11.630 1.00 0.00 C ATOM 467 C ILE A 27 14.635 -5.379 11.576 1.00 0.00 C ATOM 468 O ILE A 27 15.394 -6.232 12.049 1.00 0.00 O ATOM 469 CB ILE A 27 12.572 -5.946 10.222 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.042 -6.155 10.182 1.00 0.00 C ATOM 471 CG2 ILE A 27 13.271 -7.190 9.640 1.00 0.00 C ATOM 472 CD1 ILE A 27 10.480 -7.191 11.167 1.00 0.00 C ATOM 0 H ILE A 27 11.932 -3.876 11.451 1.00 0.00 H new ATOM 0 HA ILE A 27 12.921 -6.427 12.307 1.00 0.00 H new ATOM 0 HB ILE A 27 12.801 -5.076 9.607 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.559 -5.198 10.377 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.762 -6.454 9.172 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.866 -7.406 8.651 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.342 -7.002 9.560 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.101 -8.043 10.296 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.398 -7.254 11.051 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.924 -8.165 10.963 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.718 -6.890 12.187 1.00 0.00 H new ATOM 484 N LYS A 28 15.085 -4.265 10.980 1.00 0.00 N ATOM 485 CA LYS A 28 16.509 -3.955 10.744 1.00 0.00 C ATOM 486 C LYS A 28 17.288 -3.532 12.007 1.00 0.00 C ATOM 487 O LYS A 28 18.539 -3.544 11.954 1.00 0.00 O ATOM 488 CB LYS A 28 16.642 -2.910 9.612 1.00 0.00 C ATOM 489 CG LYS A 28 17.705 -3.309 8.563 1.00 0.00 C ATOM 490 CD LYS A 28 18.678 -2.171 8.236 1.00 0.00 C ATOM 491 CE LYS A 28 17.987 -1.001 7.519 1.00 0.00 C ATOM 492 NZ LYS A 28 18.576 0.305 7.912 1.00 0.00 N ATOM 493 OXT LYS A 28 16.669 -3.187 13.040 1.00 0.00 O ATOM 0 H LYS A 28 14.458 -3.536 10.640 1.00 0.00 H new ATOM 0 HA LYS A 28 16.980 -4.888 10.434 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.677 -2.787 9.119 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.905 -1.944 10.042 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.268 -4.167 8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.204 -3.626 7.648 1.00 0.00 H new ATOM 0 HD2 LYS A 28 19.135 -1.811 9.158 1.00 0.00 H new ATOM 0 HD3 LYS A 28 19.484 -2.554 7.609 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.076 -1.131 6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.923 -1.007 7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.086 1.072 7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.469 0.439 8.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.586 0.319 7.664 1.00 0.00 H new