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=-0.058) USER MOD Single : A 21 THR OG1 : rot -49:sc= 0.0918 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 -1.039 0.801 2.254 1.00 0.00 N ATOM 259 CA ASN A 16 -0.397 -0.360 2.876 1.00 0.00 C ATOM 260 C ASN A 16 1.125 -0.150 3.011 1.00 0.00 C ATOM 261 O ASN A 16 1.689 -0.383 4.080 1.00 0.00 O ATOM 262 CB ASN A 16 -0.740 -1.618 2.059 1.00 0.00 C ATOM 263 CG ASN A 16 -0.034 -2.860 2.581 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.829 -3.431 1.932 1.00 0.00 O ATOM 265 ND2 ASN A 16 -0.362 -3.315 3.771 1.00 0.00 N ATOM 0 HA ASN A 16 -0.777 -0.490 3.889 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.818 -1.780 2.082 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.464 -1.457 1.017 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.104 -4.141 4.147 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.082 -2.842 4.317 1.00 0.00 H new ATOM 272 N TRP A 17 1.794 0.330 1.956 1.00 0.00 N ATOM 273 CA TRP A 17 3.235 0.609 1.951 1.00 0.00 C ATOM 274 C TRP A 17 3.654 1.652 3.003 1.00 0.00 C ATOM 275 O TRP A 17 4.746 1.549 3.562 1.00 0.00 O ATOM 276 CB TRP A 17 3.687 1.003 0.542 1.00 0.00 C ATOM 277 CG TRP A 17 5.169 1.158 0.380 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.083 0.180 0.578 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.925 2.347 -0.001 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.352 0.685 0.364 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.313 2.015 0.000 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.582 3.671 -0.355 1.00 0.00 C ATOM 283 CZ2 TRP A 17 8.309 2.947 -0.329 1.00 0.00 C ATOM 284 CZ3 TRP A 17 6.572 4.613 -0.693 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.933 4.255 -0.680 1.00 0.00 C ATOM 0 H TRP A 17 1.341 0.539 1.066 1.00 0.00 H new ATOM 0 HA TRP A 17 3.746 -0.310 2.239 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.335 0.249 -0.162 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.205 1.942 0.270 1.00 0.00 H new ATOM 0 HD1 TRP A 17 5.856 -0.838 0.860 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.210 0.142 0.463 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.543 3.965 -0.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 9.351 2.663 -0.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 6.285 5.618 -0.964 1.00 0.00 H new ATOM 0 HH2 TRP A 17 8.687 4.984 -0.939 1.00 0.00 H new ATOM 296 N PHE A 18 2.782 2.608 3.347 1.00 0.00 N ATOM 297 CA PHE A 18 3.036 3.587 4.415 1.00 0.00 C ATOM 298 C PHE A 18 3.304 2.906 5.775 1.00 0.00 C ATOM 299 O PHE A 18 4.072 3.421 6.588 1.00 0.00 O ATOM 300 CB PHE A 18 1.866 4.577 4.501 1.00 0.00 C ATOM 301 CG PHE A 18 2.011 5.591 5.621 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.909 6.668 5.487 1.00 0.00 C ATOM 303 CD2 PHE A 18 1.293 5.426 6.822 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.090 7.572 6.550 1.00 0.00 C ATOM 305 CE2 PHE A 18 1.474 6.331 7.884 1.00 0.00 C ATOM 306 CZ PHE A 18 2.375 7.403 7.748 1.00 0.00 C ATOM 0 H PHE A 18 1.877 2.726 2.892 1.00 0.00 H new ATOM 0 HA PHE A 18 3.943 4.137 4.164 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.778 5.106 3.552 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.940 4.021 4.643 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.459 6.800 4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.602 4.603 6.928 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.779 8.397 6.445 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.922 6.203 8.803 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.517 8.096 8.564 1.00 0.00 H new ATOM 316 N ASN A 19 2.705 1.736 6.036 1.00 0.00 N ATOM 317 CA ASN A 19 2.980 0.962 7.251 1.00 0.00 C ATOM 318 C ASN A 19 4.331 0.230 7.134 1.00 0.00 C ATOM 319 O ASN A 19 5.074 0.169 8.111 1.00 0.00 O ATOM 320 CB ASN A 19 1.824 -0.014 7.545 1.00 0.00 C ATOM 321 CG ASN A 19 0.674 0.655 8.285 1.00 0.00 C ATOM 322 OD1 ASN A 19 0.151 1.690 7.895 1.00 0.00 O ATOM 323 ND2 ASN A 19 0.238 0.089 9.390 1.00 0.00 N ATOM 0 H ASN A 19 2.021 1.303 5.415 1.00 0.00 H new ATOM 0 HA ASN A 19 3.052 1.648 8.095 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.456 -0.430 6.607 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.198 -0.848 8.139 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.529 0.513 9.912 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.667 -0.774 9.724 1.00 0.00 H new ATOM 330 N ILE A 20 4.683 -0.284 5.945 1.00 0.00 N ATOM 331 CA ILE A 20 5.948 -0.996 5.670 1.00 0.00 C ATOM 332 C ILE A 20 7.185 -0.137 5.984 1.00 0.00 C ATOM 333 O ILE A 20 8.139 -0.639 6.584 1.00 0.00 O ATOM 334 CB ILE A 20 5.992 -1.536 4.221 1.00 0.00 C ATOM 335 CG1 ILE A 20 4.784 -2.436 3.876 1.00 0.00 C ATOM 336 CG2 ILE A 20 7.302 -2.295 3.932 1.00 0.00 C ATOM 337 CD1 ILE A 20 4.582 -3.669 4.767 1.00 0.00 C ATOM 0 H ILE A 20 4.082 -0.216 5.124 1.00 0.00 H new ATOM 0 HA ILE A 20 5.977 -1.851 6.346 1.00 0.00 H new ATOM 0 HB ILE A 20 5.944 -0.654 3.582 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.880 -1.829 3.921 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.891 -2.772 2.845 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.293 -2.658 2.904 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.150 -1.624 4.073 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.391 -3.140 4.614 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.706 -4.222 4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.461 -4.310 4.706 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.435 -3.352 5.799 1.00 0.00 H new ATOM 349 N THR A 21 7.176 1.157 5.636 1.00 0.00 N ATOM 350 CA THR A 21 8.305 2.073 5.912 1.00 0.00 C ATOM 351 C THR A 21 8.634 2.180 7.408 1.00 0.00 C ATOM 352 O THR A 21 9.808 2.255 7.774 1.00 0.00 O ATOM 353 CB THR A 21 8.084 3.486 5.343 1.00 0.00 C ATOM 354 OG1 THR A 21 6.973 4.102 5.952 1.00 0.00 O ATOM 355 CG2 THR A 21 7.852 3.498 3.832 1.00 0.00 C ATOM 0 H THR A 21 6.393 1.602 5.157 1.00 0.00 H new ATOM 0 HA THR A 21 9.154 1.621 5.399 1.00 0.00 H new ATOM 0 HB THR A 21 9.003 4.031 5.558 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.209 3.488 5.937 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.703 4.524 3.495 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.719 3.072 3.327 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.968 2.906 3.595 1.00 0.00 H new ATOM 363 N ASN A 22 7.622 2.137 8.285 1.00 0.00 N ATOM 364 CA ASN A 22 7.796 2.121 9.741 1.00 0.00 C ATOM 365 C ASN A 22 8.020 0.696 10.292 1.00 0.00 C ATOM 366 O ASN A 22 8.778 0.513 11.243 1.00 0.00 O ATOM 367 CB ASN A 22 6.581 2.804 10.392 1.00 0.00 C ATOM 368 CG ASN A 22 6.862 3.168 11.843 1.00 0.00 C ATOM 369 OD1 ASN A 22 7.595 4.102 12.139 1.00 0.00 O ATOM 370 ND2 ASN A 22 6.296 2.461 12.796 1.00 0.00 N ATOM 0 H ASN A 22 6.644 2.112 7.996 1.00 0.00 H new ATOM 0 HA ASN A 22 8.700 2.675 9.993 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.324 3.703 9.833 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.718 2.140 10.342 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.469 2.693 13.774 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.684 1.681 12.557 1.00 0.00 H new ATOM 377 N TRP A 23 7.412 -0.327 9.678 1.00 0.00 N ATOM 378 CA TRP A 23 7.583 -1.744 10.031 1.00 0.00 C ATOM 379 C TRP A 23 9.041 -2.215 9.908 1.00 0.00 C ATOM 380 O TRP A 23 9.481 -3.055 10.689 1.00 0.00 O ATOM 381 CB TRP A 23 6.650 -2.605 9.171 1.00 0.00 C ATOM 382 CG TRP A 23 6.531 -4.047 9.557 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.147 -4.505 10.772 1.00 0.00 C ATOM 384 CD2 TRP A 23 6.754 -5.233 8.732 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.103 -5.887 10.753 1.00 0.00 N ATOM 386 CE2 TRP A 23 6.447 -6.388 9.515 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.170 -5.456 7.400 1.00 0.00 C ATOM 388 CZ2 TRP A 23 6.525 -7.690 9.000 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.271 -6.760 6.877 1.00 0.00 C ATOM 390 CH2 TRP A 23 6.946 -7.876 7.672 1.00 0.00 C ATOM 0 H TRP A 23 6.768 -0.189 8.899 1.00 0.00 H new ATOM 0 HA TRP A 23 7.316 -1.858 11.082 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.655 -2.161 9.197 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.994 -2.555 8.138 1.00 0.00 H new ATOM 0 HD1 TRP A 23 5.911 -3.886 11.625 1.00 0.00 H new ATOM 0 HE1 TRP A 23 5.848 -6.464 11.555 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.415 -4.612 6.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.265 -8.538 9.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 7.600 -6.905 5.859 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.020 -8.872 7.262 1.00 0.00 H new ATOM 401 N LEU A 24 9.818 -1.631 8.988 1.00 0.00 N ATOM 402 CA LEU A 24 11.257 -1.880 8.804 1.00 0.00 C ATOM 403 C LEU A 24 12.041 -1.739 10.125 1.00 0.00 C ATOM 404 O LEU A 24 12.893 -2.575 10.437 1.00 0.00 O ATOM 405 CB LEU A 24 11.777 -0.915 7.713 1.00 0.00 C ATOM 406 CG LEU A 24 12.032 -1.610 6.361 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.695 -0.686 5.190 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.501 -2.024 6.246 1.00 0.00 C ATOM 0 H LEU A 24 9.451 -0.947 8.326 1.00 0.00 H new ATOM 0 HA LEU A 24 11.412 -2.910 8.483 1.00 0.00 H new ATOM 0 HB2 LEU A 24 11.053 -0.113 7.571 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.702 -0.452 8.057 1.00 0.00 H new ATOM 0 HG LEU A 24 11.389 -2.489 6.320 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.885 -1.205 4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.644 -0.402 5.241 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.315 0.209 5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.667 -2.514 5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 24 14.135 -1.140 6.317 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.749 -2.714 7.053 1.00 0.00 H new ATOM 420 N TRP A 25 11.723 -0.715 10.928 1.00 0.00 N ATOM 421 CA TRP A 25 12.296 -0.496 12.264 1.00 0.00 C ATOM 422 C TRP A 25 11.833 -1.538 13.297 1.00 0.00 C ATOM 423 O TRP A 25 12.566 -1.831 14.240 1.00 0.00 O ATOM 424 CB TRP A 25 11.937 0.911 12.765 1.00 0.00 C ATOM 425 CG TRP A 25 12.889 1.990 12.358 1.00 0.00 C ATOM 426 CD1 TRP A 25 12.710 2.884 11.360 1.00 0.00 C ATOM 427 CD2 TRP A 25 14.177 2.307 12.966 1.00 0.00 C ATOM 428 NE1 TRP A 25 13.798 3.740 11.315 1.00 0.00 N ATOM 429 CE2 TRP A 25 14.728 3.434 12.288 1.00 0.00 C ATOM 430 CE3 TRP A 25 14.930 1.760 14.029 1.00 0.00 C ATOM 431 CZ2 TRP A 25 15.962 3.997 12.651 1.00 0.00 C ATOM 432 CZ3 TRP A 25 16.170 2.315 14.401 1.00 0.00 C ATOM 433 CH2 TRP A 25 16.686 3.431 13.717 1.00 0.00 C ATOM 0 H TRP A 25 11.046 -0.000 10.662 1.00 0.00 H new ATOM 0 HA TRP A 25 13.376 -0.601 12.160 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.943 1.168 12.399 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.880 0.889 13.853 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.854 2.924 10.702 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.899 4.503 10.645 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.549 0.903 14.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.350 4.853 12.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 16.729 1.881 15.217 1.00 0.00 H new ATOM 0 HH2 TRP A 25 17.636 3.853 14.010 1.00 0.00 H new ATOM 444 N TYR A 26 10.635 -2.109 13.137 1.00 0.00 N ATOM 445 CA TYR A 26 10.114 -3.186 13.982 1.00 0.00 C ATOM 446 C TYR A 26 10.829 -4.530 13.736 1.00 0.00 C ATOM 447 O TYR A 26 11.031 -5.301 14.677 1.00 0.00 O ATOM 448 CB TYR A 26 8.599 -3.317 13.761 1.00 0.00 C ATOM 449 CG TYR A 26 7.852 -3.691 15.024 1.00 0.00 C ATOM 450 CD1 TYR A 26 7.427 -2.671 15.897 1.00 0.00 C ATOM 451 CD2 TYR A 26 7.611 -5.040 15.344 1.00 0.00 C ATOM 452 CE1 TYR A 26 6.754 -2.995 17.092 1.00 0.00 C ATOM 453 CE2 TYR A 26 6.939 -5.370 16.539 1.00 0.00 C ATOM 454 CZ TYR A 26 6.509 -4.348 17.416 1.00 0.00 C ATOM 455 OH TYR A 26 5.866 -4.676 18.572 1.00 0.00 O ATOM 0 H TYR A 26 9.987 -1.829 12.401 1.00 0.00 H new ATOM 0 HA TYR A 26 10.311 -2.924 15.022 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.209 -2.373 13.380 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.412 -4.071 12.997 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.617 -1.637 15.650 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.940 -5.822 14.675 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.426 -2.211 17.758 1.00 0.00 H new ATOM 0 HE2 TYR A 26 6.753 -6.405 16.785 1.00 0.00 H new ATOM 0 HH TYR A 26 5.781 -5.650 18.634 1.00 0.00 H new ATOM 465 N ILE A 27 11.239 -4.811 12.490 1.00 0.00 N ATOM 466 CA ILE A 27 12.000 -6.019 12.117 1.00 0.00 C ATOM 467 C ILE A 27 13.403 -6.034 12.749 1.00 0.00 C ATOM 468 O ILE A 27 13.785 -7.032 13.367 1.00 0.00 O ATOM 469 CB ILE A 27 12.106 -6.154 10.580 1.00 0.00 C ATOM 470 CG1 ILE A 27 10.737 -6.259 9.877 1.00 0.00 C ATOM 471 CG2 ILE A 27 12.977 -7.356 10.159 1.00 0.00 C ATOM 472 CD1 ILE A 27 9.805 -7.362 10.397 1.00 0.00 C ATOM 0 H ILE A 27 11.049 -4.197 11.698 1.00 0.00 H new ATOM 0 HA ILE A 27 11.449 -6.874 12.509 1.00 0.00 H new ATOM 0 HB ILE A 27 12.583 -5.229 10.257 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.225 -5.301 9.973 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.907 -6.424 8.813 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.022 -7.410 9.071 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.984 -7.233 10.558 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.542 -8.276 10.550 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.872 -7.346 9.833 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.286 -8.332 10.275 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.594 -7.192 11.453 1.00 0.00 H new ATOM 484 N LYS A 28 14.170 -4.943 12.585 1.00 0.00 N ATOM 485 CA LYS A 28 15.531 -4.770 13.138 1.00 0.00 C ATOM 486 C LYS A 28 15.527 -4.538 14.663 1.00 0.00 C ATOM 487 O LYS A 28 15.842 -5.494 15.409 1.00 0.00 O ATOM 488 CB LYS A 28 16.285 -3.650 12.388 1.00 0.00 C ATOM 489 CG LYS A 28 17.114 -4.143 11.191 1.00 0.00 C ATOM 490 CD LYS A 28 16.285 -4.637 9.998 1.00 0.00 C ATOM 491 CE LYS A 28 17.215 -4.872 8.796 1.00 0.00 C ATOM 492 NZ LYS A 28 16.570 -4.503 7.508 1.00 0.00 N ATOM 493 OXT LYS A 28 15.255 -3.404 15.118 1.00 0.00 O ATOM 0 H LYS A 28 13.855 -4.133 12.050 1.00 0.00 H new ATOM 0 HA LYS A 28 16.067 -5.706 12.979 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.563 -2.913 12.037 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.946 -3.140 13.089 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.761 -3.332 10.856 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.764 -4.952 11.525 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.767 -5.560 10.258 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.520 -3.903 9.743 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.127 -4.289 8.924 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.509 -5.921 8.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.232 -4.678 6.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.714 -5.077 7.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.312 -3.496 7.525 1.00 0.00 H new