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=-0.13) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 -1.271 2.070 2.427 1.00 0.00 N ATOM 259 CA ASN A 16 -0.664 0.863 3.000 1.00 0.00 C ATOM 260 C ASN A 16 0.843 1.035 3.301 1.00 0.00 C ATOM 261 O ASN A 16 1.342 0.485 4.284 1.00 0.00 O ATOM 262 CB ASN A 16 -0.954 -0.339 2.074 1.00 0.00 C ATOM 263 CG ASN A 16 -1.413 -1.566 2.853 1.00 0.00 C ATOM 264 OD1 ASN A 16 -2.320 -1.511 3.673 1.00 0.00 O ATOM 265 ND2 ASN A 16 -0.842 -2.723 2.610 1.00 0.00 N ATOM 0 HA ASN A 16 -1.120 0.673 3.972 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.721 -0.062 1.351 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.056 -0.585 1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.156 -3.560 3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.085 -2.785 1.929 1.00 0.00 H new ATOM 272 N TRP A 17 1.565 1.846 2.514 1.00 0.00 N ATOM 273 CA TRP A 17 2.988 2.162 2.722 1.00 0.00 C ATOM 274 C TRP A 17 3.293 2.785 4.100 1.00 0.00 C ATOM 275 O TRP A 17 4.366 2.527 4.646 1.00 0.00 O ATOM 276 CB TRP A 17 3.496 3.046 1.572 1.00 0.00 C ATOM 277 CG TRP A 17 4.928 3.486 1.660 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.008 2.669 1.661 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.453 4.846 1.769 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.160 3.428 1.762 1.00 0.00 N ATOM 281 CE2 TRP A 17 6.877 4.776 1.839 1.00 0.00 C ATOM 282 CE3 TRP A 17 4.873 6.135 1.816 1.00 0.00 C ATOM 283 CZ2 TRP A 17 7.682 5.918 1.963 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.672 7.290 1.930 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.073 7.184 2.008 1.00 0.00 C ATOM 0 H TRP A 17 1.169 2.311 1.697 1.00 0.00 H new ATOM 0 HA TRP A 17 3.530 1.216 2.717 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.361 2.503 0.637 1.00 0.00 H new ATOM 0 HB3 TRP A 17 2.867 3.934 1.519 1.00 0.00 H new ATOM 0 HD1 TRP A 17 5.975 1.592 1.593 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.103 3.039 1.778 1.00 0.00 H new ATOM 0 HE3 TRP A 17 3.799 6.236 1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 8.756 5.826 2.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.206 8.264 1.958 1.00 0.00 H new ATOM 0 HH2 TRP A 17 7.679 8.073 2.102 1.00 0.00 H new ATOM 296 N PHE A 18 2.350 3.518 4.713 1.00 0.00 N ATOM 297 CA PHE A 18 2.497 4.069 6.075 1.00 0.00 C ATOM 298 C PHE A 18 2.744 2.976 7.136 1.00 0.00 C ATOM 299 O PHE A 18 3.363 3.239 8.169 1.00 0.00 O ATOM 300 CB PHE A 18 1.265 4.900 6.468 1.00 0.00 C ATOM 301 CG PHE A 18 1.204 6.291 5.862 1.00 0.00 C ATOM 302 CD1 PHE A 18 0.618 6.489 4.600 1.00 0.00 C ATOM 303 CD2 PHE A 18 1.705 7.397 6.576 1.00 0.00 C ATOM 304 CE1 PHE A 18 0.536 7.780 4.046 1.00 0.00 C ATOM 305 CE2 PHE A 18 1.618 8.691 6.028 1.00 0.00 C ATOM 306 CZ PHE A 18 1.034 8.882 4.763 1.00 0.00 C ATOM 0 H PHE A 18 1.457 3.748 4.277 1.00 0.00 H new ATOM 0 HA PHE A 18 3.377 4.711 6.050 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.369 4.353 6.174 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.240 4.993 7.554 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.228 5.644 4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.157 7.252 7.546 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.092 7.924 3.072 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.000 9.537 6.579 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.968 9.875 4.343 1.00 0.00 H new ATOM 316 N ASN A 19 2.252 1.750 6.906 1.00 0.00 N ATOM 317 CA ASN A 19 2.507 0.605 7.781 1.00 0.00 C ATOM 318 C ASN A 19 3.872 -0.017 7.441 1.00 0.00 C ATOM 319 O ASN A 19 4.632 -0.350 8.349 1.00 0.00 O ATOM 320 CB ASN A 19 1.361 -0.424 7.671 1.00 0.00 C ATOM 321 CG ASN A 19 0.261 -0.210 8.703 1.00 0.00 C ATOM 322 OD1 ASN A 19 -0.001 0.886 9.179 1.00 0.00 O ATOM 323 ND2 ASN A 19 -0.423 -1.262 9.095 1.00 0.00 N ATOM 0 H ASN A 19 1.664 1.528 6.103 1.00 0.00 H new ATOM 0 HA ASN A 19 2.541 0.941 8.817 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.928 -0.371 6.672 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.770 -1.428 7.788 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.163 -1.159 9.789 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.213 -2.181 8.705 1.00 0.00 H new ATOM 330 N ILE A 20 4.215 -0.139 6.152 1.00 0.00 N ATOM 331 CA ILE A 20 5.492 -0.703 5.674 1.00 0.00 C ATOM 332 C ILE A 20 6.715 0.081 6.181 1.00 0.00 C ATOM 333 O ILE A 20 7.674 -0.541 6.637 1.00 0.00 O ATOM 334 CB ILE A 20 5.504 -0.841 4.134 1.00 0.00 C ATOM 335 CG1 ILE A 20 4.318 -1.671 3.590 1.00 0.00 C ATOM 336 CG2 ILE A 20 6.833 -1.451 3.647 1.00 0.00 C ATOM 337 CD1 ILE A 20 4.150 -3.074 4.191 1.00 0.00 C ATOM 0 H ILE A 20 3.601 0.157 5.393 1.00 0.00 H new ATOM 0 HA ILE A 20 5.570 -1.703 6.101 1.00 0.00 H new ATOM 0 HB ILE A 20 5.399 0.170 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.399 -1.111 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.434 -1.771 2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.817 -1.538 2.561 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.660 -0.808 3.947 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.963 -2.439 4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.289 -3.564 3.736 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.047 -3.663 3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.995 -2.993 5.267 1.00 0.00 H new ATOM 349 N THR A 21 6.690 1.420 6.168 1.00 0.00 N ATOM 350 CA THR A 21 7.769 2.266 6.730 1.00 0.00 C ATOM 351 C THR A 21 8.060 1.963 8.201 1.00 0.00 C ATOM 352 O THR A 21 9.222 1.966 8.612 1.00 0.00 O ATOM 353 CB THR A 21 7.460 3.770 6.615 1.00 0.00 C ATOM 354 OG1 THR A 21 6.110 4.028 6.931 1.00 0.00 O ATOM 355 CG2 THR A 21 7.748 4.302 5.215 1.00 0.00 C ATOM 0 H THR A 21 5.920 1.956 5.767 1.00 0.00 H new ATOM 0 HA THR A 21 8.644 2.020 6.129 1.00 0.00 H new ATOM 0 HB THR A 21 8.111 4.280 7.325 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.934 4.989 6.854 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.517 5.367 5.176 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.801 4.150 4.978 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.132 3.770 4.490 1.00 0.00 H new ATOM 363 N ASN A 22 7.027 1.673 8.996 1.00 0.00 N ATOM 364 CA ASN A 22 7.175 1.304 10.405 1.00 0.00 C ATOM 365 C ASN A 22 7.544 -0.185 10.588 1.00 0.00 C ATOM 366 O ASN A 22 8.378 -0.513 11.432 1.00 0.00 O ATOM 367 CB ASN A 22 5.893 1.704 11.158 1.00 0.00 C ATOM 368 CG ASN A 22 6.215 2.221 12.550 1.00 0.00 C ATOM 369 OD1 ASN A 22 6.018 1.555 13.556 1.00 0.00 O ATOM 370 ND2 ASN A 22 6.730 3.428 12.647 1.00 0.00 N ATOM 0 H ASN A 22 6.058 1.688 8.677 1.00 0.00 H new ATOM 0 HA ASN A 22 8.015 1.850 10.834 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.362 2.472 10.595 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.227 0.844 11.231 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.966 3.810 13.563 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.893 3.982 11.806 1.00 0.00 H new ATOM 377 N TRP A 23 6.982 -1.084 9.771 1.00 0.00 N ATOM 378 CA TRP A 23 7.275 -2.527 9.777 1.00 0.00 C ATOM 379 C TRP A 23 8.716 -2.857 9.360 1.00 0.00 C ATOM 380 O TRP A 23 9.280 -3.843 9.829 1.00 0.00 O ATOM 381 CB TRP A 23 6.274 -3.262 8.875 1.00 0.00 C ATOM 382 CG TRP A 23 6.253 -4.762 8.991 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.278 -5.460 10.151 1.00 0.00 C ATOM 384 CD2 TRP A 23 6.170 -5.765 7.928 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.210 -6.814 9.885 1.00 0.00 N ATOM 386 CE2 TRP A 23 6.125 -7.059 8.532 1.00 0.00 C ATOM 387 CE3 TRP A 23 6.114 -5.719 6.516 1.00 0.00 C ATOM 388 CZ2 TRP A 23 6.016 -8.240 7.783 1.00 0.00 C ATOM 389 CZ3 TRP A 23 6.011 -6.900 5.753 1.00 0.00 C ATOM 390 CH2 TRP A 23 5.958 -8.158 6.382 1.00 0.00 C ATOM 0 H TRP A 23 6.291 -0.823 9.067 1.00 0.00 H new ATOM 0 HA TRP A 23 7.171 -2.869 10.807 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.275 -2.887 9.096 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.491 -3.001 7.839 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.342 -5.024 11.137 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.221 -7.541 10.600 1.00 0.00 H new ATOM 0 HE3 TRP A 23 6.151 -4.764 6.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.977 -9.200 8.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.972 -6.839 4.675 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.873 -9.057 5.790 1.00 0.00 H new ATOM 401 N LEU A 24 9.350 -2.006 8.545 1.00 0.00 N ATOM 402 CA LEU A 24 10.755 -2.109 8.130 1.00 0.00 C ATOM 403 C LEU A 24 11.715 -2.298 9.322 1.00 0.00 C ATOM 404 O LEU A 24 12.613 -3.138 9.261 1.00 0.00 O ATOM 405 CB LEU A 24 11.112 -0.865 7.281 1.00 0.00 C ATOM 406 CG LEU A 24 11.535 -1.220 5.843 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.291 -0.039 4.904 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.016 -1.595 5.782 1.00 0.00 C ATOM 0 H LEU A 24 8.881 -1.195 8.141 1.00 0.00 H new ATOM 0 HA LEU A 24 10.879 -3.007 7.524 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.252 -0.196 7.246 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.920 -0.319 7.768 1.00 0.00 H new ATOM 0 HG LEU A 24 10.934 -2.073 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.596 -0.309 3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.231 0.216 4.908 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.872 0.820 5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.287 -1.841 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 24 13.619 -0.754 6.125 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.200 -2.458 6.422 1.00 0.00 H new ATOM 420 N TRP A 25 11.472 -1.582 10.427 1.00 0.00 N ATOM 421 CA TRP A 25 12.208 -1.703 11.696 1.00 0.00 C ATOM 422 C TRP A 25 12.073 -3.089 12.351 1.00 0.00 C ATOM 423 O TRP A 25 12.982 -3.541 13.051 1.00 0.00 O ATOM 424 CB TRP A 25 11.709 -0.628 12.671 1.00 0.00 C ATOM 425 CG TRP A 25 12.008 0.789 12.288 1.00 0.00 C ATOM 426 CD1 TRP A 25 11.237 1.582 11.509 1.00 0.00 C ATOM 427 CD2 TRP A 25 13.161 1.601 12.671 1.00 0.00 C ATOM 428 NE1 TRP A 25 11.832 2.824 11.381 1.00 0.00 N ATOM 429 CE2 TRP A 25 13.019 2.892 12.080 1.00 0.00 C ATOM 430 CE3 TRP A 25 14.312 1.377 13.458 1.00 0.00 C ATOM 431 CZ2 TRP A 25 13.968 3.910 12.263 1.00 0.00 C ATOM 432 CZ3 TRP A 25 15.271 2.390 13.649 1.00 0.00 C ATOM 433 CH2 TRP A 25 15.101 3.655 13.055 1.00 0.00 C ATOM 0 H TRP A 25 10.734 -0.879 10.466 1.00 0.00 H new ATOM 0 HA TRP A 25 13.265 -1.566 11.466 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.630 -0.735 12.779 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.148 -0.820 13.650 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.301 1.290 11.057 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.442 3.594 10.837 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.459 0.412 13.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.829 4.876 11.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 16.143 2.195 14.255 1.00 0.00 H new ATOM 0 HH2 TRP A 25 15.840 4.428 13.208 1.00 0.00 H new ATOM 444 N TYR A 26 10.940 -3.768 12.148 1.00 0.00 N ATOM 445 CA TYR A 26 10.690 -5.136 12.608 1.00 0.00 C ATOM 446 C TYR A 26 11.483 -6.170 11.786 1.00 0.00 C ATOM 447 O TYR A 26 12.019 -7.131 12.343 1.00 0.00 O ATOM 448 CB TYR A 26 9.180 -5.436 12.562 1.00 0.00 C ATOM 449 CG TYR A 26 8.691 -6.178 13.788 1.00 0.00 C ATOM 450 CD1 TYR A 26 8.761 -7.583 13.849 1.00 0.00 C ATOM 451 CD2 TYR A 26 8.203 -5.447 14.887 1.00 0.00 C ATOM 452 CE1 TYR A 26 8.343 -8.257 15.014 1.00 0.00 C ATOM 453 CE2 TYR A 26 7.784 -6.117 16.054 1.00 0.00 C ATOM 454 CZ TYR A 26 7.855 -7.526 16.120 1.00 0.00 C ATOM 455 OH TYR A 26 7.465 -8.183 17.248 1.00 0.00 O ATOM 0 H TYR A 26 10.148 -3.368 11.644 1.00 0.00 H new ATOM 0 HA TYR A 26 11.036 -5.216 13.638 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.631 -4.499 12.467 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.959 -6.027 11.673 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.134 -8.143 13.004 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.149 -4.370 14.836 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.396 -9.335 15.061 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.409 -5.554 16.896 1.00 0.00 H new ATOM 0 HH TYR A 26 7.156 -7.534 17.914 1.00 0.00 H new ATOM 465 N ILE A 27 11.574 -5.966 10.464 1.00 0.00 N ATOM 466 CA ILE A 27 12.339 -6.813 9.535 1.00 0.00 C ATOM 467 C ILE A 27 13.856 -6.714 9.789 1.00 0.00 C ATOM 468 O ILE A 27 14.527 -7.743 9.921 1.00 0.00 O ATOM 469 CB ILE A 27 12.007 -6.467 8.063 1.00 0.00 C ATOM 470 CG1 ILE A 27 10.498 -6.487 7.733 1.00 0.00 C ATOM 471 CG2 ILE A 27 12.761 -7.404 7.098 1.00 0.00 C ATOM 472 CD1 ILE A 27 9.747 -7.775 8.094 1.00 0.00 C ATOM 0 H ILE A 27 11.106 -5.188 9.999 1.00 0.00 H new ATOM 0 HA ILE A 27 12.040 -7.845 9.720 1.00 0.00 H new ATOM 0 HB ILE A 27 12.340 -5.438 7.927 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.022 -5.655 8.252 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.378 -6.307 6.665 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.513 -7.143 6.069 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.835 -7.296 7.251 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.469 -8.436 7.291 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.698 -7.674 7.817 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.185 -8.615 7.555 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.824 -7.953 9.167 1.00 0.00 H new ATOM 484 N LYS A 28 14.393 -5.486 9.851 1.00 0.00 N ATOM 485 CA LYS A 28 15.830 -5.156 9.975 1.00 0.00 C ATOM 486 C LYS A 28 16.102 -4.060 11.018 1.00 0.00 C ATOM 487 O LYS A 28 16.855 -4.345 11.978 1.00 0.00 O ATOM 488 CB LYS A 28 16.388 -4.767 8.589 1.00 0.00 C ATOM 489 CG LYS A 28 16.956 -5.965 7.802 1.00 0.00 C ATOM 490 CD LYS A 28 18.492 -6.046 7.824 1.00 0.00 C ATOM 491 CE LYS A 28 19.117 -4.893 7.020 1.00 0.00 C ATOM 492 NZ LYS A 28 20.531 -5.167 6.652 1.00 0.00 N ATOM 493 OXT LYS A 28 15.605 -2.922 10.859 1.00 0.00 O ATOM 0 H LYS A 28 13.810 -4.650 9.814 1.00 0.00 H new ATOM 0 HA LYS A 28 16.348 -6.044 10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.596 -4.300 8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.172 -4.021 8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.546 -6.887 8.215 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.619 -5.902 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 28 18.847 -6.010 8.854 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.815 -7.001 7.409 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.534 -4.726 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 28 19.067 -3.975 7.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 20.911 -4.364 6.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 21.095 -5.301 7.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 20.578 -6.028 6.071 1.00 0.00 H new