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 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 1.09 K(o=1.1,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 -0.697 -0.809 2.943 1.00 0.00 N ATOM 259 CA ASN A 16 0.144 -1.858 3.532 1.00 0.00 C ATOM 260 C ASN A 16 1.617 -1.419 3.569 1.00 0.00 C ATOM 261 O ASN A 16 2.263 -1.542 4.609 1.00 0.00 O ATOM 262 CB ASN A 16 -0.026 -3.188 2.774 1.00 0.00 C ATOM 263 CG ASN A 16 -1.194 -4.000 3.306 1.00 0.00 C ATOM 264 OD1 ASN A 16 -2.314 -3.927 2.820 1.00 0.00 O ATOM 265 ND2 ASN A 16 -0.970 -4.798 4.327 1.00 0.00 N ATOM 0 HA ASN A 16 -0.181 -2.020 4.560 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.179 -2.984 1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.890 -3.773 2.858 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.731 -5.357 4.714 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.036 -4.858 4.732 1.00 0.00 H new ATOM 272 N TRP A 17 2.143 -0.859 2.471 1.00 0.00 N ATOM 273 CA TRP A 17 3.513 -0.326 2.425 1.00 0.00 C ATOM 274 C TRP A 17 3.770 0.742 3.499 1.00 0.00 C ATOM 275 O TRP A 17 4.849 0.752 4.094 1.00 0.00 O ATOM 276 CB TRP A 17 3.841 0.221 1.031 1.00 0.00 C ATOM 277 CG TRP A 17 5.200 0.853 0.944 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.359 0.189 0.733 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.569 2.252 1.159 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.417 1.077 0.800 1.00 0.00 N ATOM 281 CE2 TRP A 17 6.988 2.361 1.058 1.00 0.00 C ATOM 282 CE3 TRP A 17 4.858 3.436 1.460 1.00 0.00 C ATOM 283 CZ2 TRP A 17 7.666 3.578 1.230 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.526 4.664 1.632 1.00 0.00 C ATOM 285 CH2 TRP A 17 6.927 4.737 1.516 1.00 0.00 C ATOM 0 H TRP A 17 1.634 -0.763 1.593 1.00 0.00 H new ATOM 0 HA TRP A 17 4.179 -1.161 2.642 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.779 -0.591 0.306 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.087 0.957 0.751 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.445 -0.870 0.542 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.394 0.814 0.674 1.00 0.00 H new ATOM 0 HE3 TRP A 17 3.783 3.398 1.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 8.742 3.622 1.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 4.959 5.556 1.854 1.00 0.00 H new ATOM 0 HH2 TRP A 17 7.432 5.683 1.647 1.00 0.00 H new ATOM 296 N PHE A 18 2.777 1.588 3.807 1.00 0.00 N ATOM 297 CA PHE A 18 2.866 2.580 4.889 1.00 0.00 C ATOM 298 C PHE A 18 3.238 1.928 6.234 1.00 0.00 C ATOM 299 O PHE A 18 4.023 2.489 7.001 1.00 0.00 O ATOM 300 CB PHE A 18 1.559 3.379 4.986 1.00 0.00 C ATOM 301 CG PHE A 18 1.704 4.687 5.744 1.00 0.00 C ATOM 302 CD1 PHE A 18 1.646 4.710 7.152 1.00 0.00 C ATOM 303 CD2 PHE A 18 1.922 5.887 5.038 1.00 0.00 C ATOM 304 CE1 PHE A 18 1.817 5.921 7.847 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.085 7.098 5.734 1.00 0.00 C ATOM 306 CZ PHE A 18 2.036 7.116 7.140 1.00 0.00 C ATOM 0 H PHE A 18 1.886 1.604 3.311 1.00 0.00 H new ATOM 0 HA PHE A 18 3.672 3.274 4.648 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.195 3.589 3.980 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.803 2.766 5.476 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.470 3.795 7.699 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.964 5.877 3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.780 5.933 8.926 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.248 8.016 5.188 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.166 8.045 7.675 1.00 0.00 H new ATOM 316 N ASN A 19 2.710 0.734 6.529 1.00 0.00 N ATOM 317 CA ASN A 19 3.076 -0.022 7.726 1.00 0.00 C ATOM 318 C ASN A 19 4.499 -0.595 7.587 1.00 0.00 C ATOM 319 O ASN A 19 5.305 -0.418 8.495 1.00 0.00 O ATOM 320 CB ASN A 19 2.033 -1.118 8.000 1.00 0.00 C ATOM 321 CG ASN A 19 2.414 -1.972 9.201 1.00 0.00 C ATOM 322 OD1 ASN A 19 2.867 -3.100 9.071 1.00 0.00 O ATOM 323 ND2 ASN A 19 2.261 -1.463 10.403 1.00 0.00 N ATOM 0 H ASN A 19 2.018 0.268 5.943 1.00 0.00 H new ATOM 0 HA ASN A 19 3.082 0.647 8.587 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.060 -0.659 8.174 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.933 -1.753 7.120 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.520 -2.009 11.225 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.883 -0.522 10.514 1.00 0.00 H new ATOM 330 N ILE A 20 4.834 -1.232 6.455 1.00 0.00 N ATOM 331 CA ILE A 20 6.157 -1.836 6.198 1.00 0.00 C ATOM 332 C ILE A 20 7.306 -0.831 6.369 1.00 0.00 C ATOM 333 O ILE A 20 8.241 -1.100 7.123 1.00 0.00 O ATOM 334 CB ILE A 20 6.215 -2.520 4.810 1.00 0.00 C ATOM 335 CG1 ILE A 20 5.133 -3.605 4.613 1.00 0.00 C ATOM 336 CG2 ILE A 20 7.603 -3.135 4.539 1.00 0.00 C ATOM 337 CD1 ILE A 20 5.038 -4.671 5.714 1.00 0.00 C ATOM 0 H ILE A 20 4.184 -1.346 5.677 1.00 0.00 H new ATOM 0 HA ILE A 20 6.294 -2.607 6.956 1.00 0.00 H new ATOM 0 HB ILE A 20 6.019 -1.723 4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.164 -3.112 4.528 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.320 -4.107 3.664 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.607 -3.606 3.556 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.360 -2.351 4.568 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.825 -3.883 5.301 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.245 -5.378 5.469 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.987 -5.202 5.789 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.814 -4.191 6.667 1.00 0.00 H new ATOM 349 N THR A 21 7.252 0.329 5.702 1.00 0.00 N ATOM 350 CA THR A 21 8.313 1.354 5.784 1.00 0.00 C ATOM 351 C THR A 21 8.520 1.882 7.213 1.00 0.00 C ATOM 352 O THR A 21 9.658 2.099 7.633 1.00 0.00 O ATOM 353 CB THR A 21 8.089 2.480 4.756 1.00 0.00 C ATOM 354 OG1 THR A 21 9.176 3.385 4.750 1.00 0.00 O ATOM 355 CG2 THR A 21 6.784 3.270 4.912 1.00 0.00 C ATOM 0 H THR A 21 6.477 0.587 5.091 1.00 0.00 H new ATOM 0 HA THR A 21 9.250 0.865 5.518 1.00 0.00 H new ATOM 0 HB THR A 21 8.011 1.952 3.805 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.012 4.089 4.089 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.728 4.036 4.139 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.935 2.593 4.814 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.760 3.743 5.894 1.00 0.00 H new ATOM 363 N ASN A 22 7.446 2.034 7.999 1.00 0.00 N ATOM 364 CA ASN A 22 7.526 2.427 9.410 1.00 0.00 C ATOM 365 C ASN A 22 8.039 1.280 10.307 1.00 0.00 C ATOM 366 O ASN A 22 8.829 1.519 11.221 1.00 0.00 O ATOM 367 CB ASN A 22 6.153 2.947 9.875 1.00 0.00 C ATOM 368 CG ASN A 22 5.929 4.394 9.460 1.00 0.00 C ATOM 369 OD1 ASN A 22 6.500 5.317 10.025 1.00 0.00 O ATOM 370 ND2 ASN A 22 5.102 4.650 8.475 1.00 0.00 N ATOM 0 H ASN A 22 6.492 1.887 7.671 1.00 0.00 H new ATOM 0 HA ASN A 22 8.258 3.229 9.504 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.366 2.322 9.454 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.081 2.864 10.959 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.938 5.614 8.184 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.623 3.885 8.000 1.00 0.00 H new ATOM 377 N TRP A 23 7.632 0.035 10.040 1.00 0.00 N ATOM 378 CA TRP A 23 8.061 -1.165 10.771 1.00 0.00 C ATOM 379 C TRP A 23 9.552 -1.480 10.587 1.00 0.00 C ATOM 380 O TRP A 23 10.208 -1.909 11.536 1.00 0.00 O ATOM 381 CB TRP A 23 7.196 -2.361 10.341 1.00 0.00 C ATOM 382 CG TRP A 23 7.415 -3.634 11.106 1.00 0.00 C ATOM 383 CD1 TRP A 23 7.417 -3.745 12.455 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.637 -4.986 10.592 1.00 0.00 C ATOM 385 NE1 TRP A 23 7.618 -5.064 12.812 1.00 0.00 N ATOM 386 CE2 TRP A 23 7.737 -5.876 11.705 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.752 -5.559 9.305 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.922 -7.258 11.552 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.954 -6.944 9.140 1.00 0.00 C ATOM 390 CH2 TRP A 23 8.036 -7.794 10.258 1.00 0.00 C ATOM 0 H TRP A 23 6.976 -0.173 9.287 1.00 0.00 H new ATOM 0 HA TRP A 23 7.923 -0.968 11.834 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.147 -2.079 10.434 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.380 -2.558 9.285 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.282 -2.927 13.147 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.672 -5.396 13.775 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.684 -4.925 8.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.976 -7.902 12.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 8.047 -7.357 8.146 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.186 -8.855 10.122 1.00 0.00 H new ATOM 401 N LEU A 24 10.118 -1.209 9.404 1.00 0.00 N ATOM 402 CA LEU A 24 11.535 -1.435 9.082 1.00 0.00 C ATOM 403 C LEU A 24 12.485 -0.761 10.088 1.00 0.00 C ATOM 404 O LEU A 24 13.499 -1.343 10.478 1.00 0.00 O ATOM 405 CB LEU A 24 11.809 -0.963 7.640 1.00 0.00 C ATOM 406 CG LEU A 24 12.744 -1.912 6.857 1.00 0.00 C ATOM 407 CD1 LEU A 24 12.088 -2.368 5.552 1.00 0.00 C ATOM 408 CD2 LEU A 24 14.076 -1.242 6.522 1.00 0.00 C ATOM 0 H LEU A 24 9.591 -0.817 8.624 1.00 0.00 H new ATOM 0 HA LEU A 24 11.736 -2.504 9.157 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.862 -0.875 7.107 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.253 0.032 7.668 1.00 0.00 H new ATOM 0 HG LEU A 24 12.929 -2.772 7.501 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.765 -3.035 5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.161 -2.895 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.870 -1.499 4.931 1.00 0.00 H new ATOM 0 HD21 LEU A 24 14.706 -1.940 5.972 1.00 0.00 H new ATOM 0 HD22 LEU A 24 13.895 -0.358 5.911 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.578 -0.949 7.444 1.00 0.00 H new ATOM 420 N TRP A 25 12.129 0.441 10.550 1.00 0.00 N ATOM 421 CA TRP A 25 12.861 1.179 11.590 1.00 0.00 C ATOM 422 C TRP A 25 12.903 0.436 12.937 1.00 0.00 C ATOM 423 O TRP A 25 13.894 0.534 13.659 1.00 0.00 O ATOM 424 CB TRP A 25 12.227 2.559 11.806 1.00 0.00 C ATOM 425 CG TRP A 25 12.405 3.538 10.688 1.00 0.00 C ATOM 426 CD1 TRP A 25 11.409 4.117 9.981 1.00 0.00 C ATOM 427 CD2 TRP A 25 13.649 4.092 10.162 1.00 0.00 C ATOM 428 NE1 TRP A 25 11.949 4.987 9.051 1.00 0.00 N ATOM 429 CE2 TRP A 25 13.326 5.012 9.119 1.00 0.00 C ATOM 430 CE3 TRP A 25 15.018 3.919 10.466 1.00 0.00 C ATOM 431 CZ2 TRP A 25 14.309 5.719 8.411 1.00 0.00 C ATOM 432 CZ3 TRP A 25 16.014 4.619 9.758 1.00 0.00 C ATOM 433 CH2 TRP A 25 15.663 5.518 8.734 1.00 0.00 C ATOM 0 H TRP A 25 11.308 0.940 10.207 1.00 0.00 H new ATOM 0 HA TRP A 25 13.886 1.278 11.232 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.159 2.425 11.980 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.646 2.993 12.714 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.355 3.929 10.121 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.397 5.541 8.396 1.00 0.00 H new ATOM 0 HE3 TRP A 25 15.305 3.239 11.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.030 6.409 7.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 17.055 4.465 10.003 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.432 6.053 8.197 1.00 0.00 H new ATOM 444 N TYR A 26 11.838 -0.296 13.283 1.00 0.00 N ATOM 445 CA TYR A 26 11.750 -1.143 14.477 1.00 0.00 C ATOM 446 C TYR A 26 12.595 -2.428 14.366 1.00 0.00 C ATOM 447 O TYR A 26 13.151 -2.896 15.362 1.00 0.00 O ATOM 448 CB TYR A 26 10.274 -1.472 14.764 1.00 0.00 C ATOM 449 CG TYR A 26 9.921 -1.353 16.233 1.00 0.00 C ATOM 450 CD1 TYR A 26 10.235 -2.395 17.127 1.00 0.00 C ATOM 451 CD2 TYR A 26 9.315 -0.175 16.711 1.00 0.00 C ATOM 452 CE1 TYR A 26 9.941 -2.262 18.498 1.00 0.00 C ATOM 453 CE2 TYR A 26 9.015 -0.039 18.080 1.00 0.00 C ATOM 454 CZ TYR A 26 9.327 -1.082 18.979 1.00 0.00 C ATOM 455 OH TYR A 26 9.042 -0.940 20.304 1.00 0.00 O ATOM 0 H TYR A 26 10.987 -0.316 12.721 1.00 0.00 H new ATOM 0 HA TYR A 26 12.169 -0.582 15.313 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.638 -0.801 14.187 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.060 -2.485 14.424 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.702 -3.297 16.761 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.080 0.626 16.026 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.184 -3.061 19.182 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.546 0.864 18.443 1.00 0.00 H new ATOM 0 HH TYR A 26 8.623 -0.067 20.457 1.00 0.00 H new ATOM 465 N ILE A 27 12.693 -3.003 13.158 1.00 0.00 N ATOM 466 CA ILE A 27 13.538 -4.173 12.850 1.00 0.00 C ATOM 467 C ILE A 27 15.030 -3.814 12.974 1.00 0.00 C ATOM 468 O ILE A 27 15.801 -4.551 13.599 1.00 0.00 O ATOM 469 CB ILE A 27 13.224 -4.717 11.435 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.751 -5.141 11.253 1.00 0.00 C ATOM 471 CG2 ILE A 27 14.145 -5.891 11.041 1.00 0.00 C ATOM 472 CD1 ILE A 27 11.237 -6.210 12.229 1.00 0.00 C ATOM 0 H ILE A 27 12.176 -2.662 12.348 1.00 0.00 H new ATOM 0 HA ILE A 27 13.313 -4.956 13.575 1.00 0.00 H new ATOM 0 HB ILE A 27 13.414 -3.875 10.769 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.123 -4.255 11.350 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.623 -5.513 10.236 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.885 -6.237 10.041 1.00 0.00 H new ATOM 0 HG22 ILE A 27 15.183 -5.559 11.052 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.018 -6.707 11.752 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.192 -6.431 12.010 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.830 -7.118 12.120 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.323 -5.841 13.251 1.00 0.00 H new ATOM 484 N LYS A 28 15.435 -2.690 12.367 1.00 0.00 N ATOM 485 CA LYS A 28 16.795 -2.117 12.408 1.00 0.00 C ATOM 486 C LYS A 28 17.269 -1.690 13.812 1.00 0.00 C ATOM 487 O LYS A 28 18.504 -1.661 14.019 1.00 0.00 O ATOM 488 CB LYS A 28 16.886 -0.951 11.399 1.00 0.00 C ATOM 489 CG LYS A 28 17.032 -1.454 9.950 1.00 0.00 C ATOM 490 CD LYS A 28 18.452 -1.991 9.670 1.00 0.00 C ATOM 491 CE LYS A 28 18.455 -3.261 8.808 1.00 0.00 C ATOM 492 NZ LYS A 28 18.202 -2.978 7.371 1.00 0.00 N ATOM 493 OXT LYS A 28 16.437 -1.388 14.697 1.00 0.00 O ATOM 0 H LYS A 28 14.796 -2.126 11.807 1.00 0.00 H new ATOM 0 HA LYS A 28 17.482 -2.914 12.124 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.993 -0.331 11.480 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.737 -0.319 11.651 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.302 -2.242 9.763 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.808 -0.642 9.259 1.00 0.00 H new ATOM 0 HD2 LYS A 28 19.035 -1.218 9.169 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.948 -2.201 10.618 1.00 0.00 H new ATOM 0 HE2 LYS A 28 19.417 -3.763 8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.695 -3.949 9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.215 -3.869 6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.273 -2.523 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.941 -2.344 7.007 1.00 0.00 H new