USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 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 ASN : amide:sc= -0.939 K(o=-0.94,f=-8.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 1.3 (180deg=1.11) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0209 USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= 1.16 (180deg=1.04) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.920 31.521 10.399 1.00 0.18 N ATOM 240 CA GLY A 16 -28.056 30.588 11.189 1.00 0.19 C ATOM 241 C GLY A 16 -27.892 31.106 12.621 1.00 0.18 C ATOM 242 O GLY A 16 -27.783 32.293 12.855 1.00 0.25 O ATOM 0 HA2 GLY A 16 -28.500 29.593 11.203 1.00 0.19 H new ATOM 0 HA3 GLY A 16 -27.079 30.495 10.714 1.00 0.19 H new ATOM 246 N ASN A 17 -27.871 30.221 13.583 1.00 0.18 N ATOM 247 CA ASN A 17 -27.718 30.660 15.005 1.00 0.18 C ATOM 248 C ASN A 17 -26.241 30.925 15.328 1.00 0.21 C ATOM 249 O ASN A 17 -25.409 30.039 15.254 1.00 0.26 O ATOM 250 CB ASN A 17 -28.253 29.496 15.844 1.00 0.20 C ATOM 251 CG ASN A 17 -29.573 29.901 16.498 1.00 0.19 C ATOM 252 OD1 ASN A 17 -30.534 30.201 15.822 1.00 0.24 O ATOM 253 ND2 ASN A 17 -29.661 29.927 17.794 1.00 0.26 N ATOM 0 H ASN A 17 -27.953 29.213 13.447 1.00 0.18 H new ATOM 0 HA ASN A 17 -28.255 31.587 15.207 1.00 0.18 H new ATOM 0 HB2 ASN A 17 -28.401 28.619 15.215 1.00 0.20 H new ATOM 0 HB3 ASN A 17 -27.526 29.221 16.608 1.00 0.20 H new ATOM 0 HD21 ASN A 17 -30.537 30.199 18.240 1.00 0.26 H new ATOM 0 HD22 ASN A 17 -28.854 29.675 18.365 1.00 0.26 H new ATOM 260 N LYS A 18 -25.918 32.138 15.697 1.00 0.24 N ATOM 261 CA LYS A 18 -24.502 32.478 16.041 1.00 0.29 C ATOM 262 C LYS A 18 -24.331 32.469 17.569 1.00 0.28 C ATOM 263 O LYS A 18 -25.297 32.306 18.291 1.00 0.27 O ATOM 264 CB LYS A 18 -24.289 33.890 15.476 1.00 0.33 C ATOM 265 CG LYS A 18 -24.024 33.810 13.968 1.00 0.41 C ATOM 266 CD LYS A 18 -22.954 34.834 13.577 1.00 0.48 C ATOM 267 CE LYS A 18 -23.586 36.225 13.467 1.00 0.56 C ATOM 268 NZ LYS A 18 -22.786 36.936 12.428 1.00 0.99 N ATOM 0 H LYS A 18 -26.577 32.913 15.776 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.782 31.769 15.632 1.00 0.29 H new ATOM 0 HB2 LYS A 18 -25.168 34.505 15.668 1.00 0.33 H new ATOM 0 HB3 LYS A 18 -23.448 34.370 15.978 1.00 0.33 H new ATOM 0 HG2 LYS A 18 -23.696 32.806 13.699 1.00 0.41 H new ATOM 0 HG3 LYS A 18 -24.944 34.003 13.417 1.00 0.41 H new ATOM 0 HD2 LYS A 18 -22.157 34.844 14.321 1.00 0.48 H new ATOM 0 HD3 LYS A 18 -22.499 34.554 12.627 1.00 0.48 H new ATOM 0 HE2 LYS A 18 -24.635 36.159 13.180 1.00 0.56 H new ATOM 0 HE3 LYS A 18 -23.549 36.751 14.421 1.00 0.56 H new ATOM 0 HZ1 LYS A 18 -23.161 37.897 12.298 1.00 0.99 H new ATOM 0 HZ2 LYS A 18 -21.793 36.990 12.731 1.00 0.99 H new ATOM 0 HZ3 LYS A 18 -22.845 36.417 11.529 1.00 0.99 H new ATOM 282 N PRO A 19 -23.107 32.648 18.018 1.00 0.31 N ATOM 283 CA PRO A 19 -22.895 32.649 19.493 1.00 0.33 C ATOM 284 C PRO A 19 -23.750 33.725 20.212 1.00 0.29 C ATOM 285 O PRO A 19 -24.166 33.503 21.337 1.00 0.32 O ATOM 286 CB PRO A 19 -21.382 32.837 19.659 1.00 0.39 C ATOM 287 CG PRO A 19 -20.916 33.450 18.386 1.00 0.41 C ATOM 288 CD PRO A 19 -21.845 32.953 17.313 1.00 0.38 C ATOM 0 HA PRO A 19 -23.227 31.725 19.967 1.00 0.33 H new ATOM 0 HB2 PRO A 19 -21.157 33.480 20.510 1.00 0.39 H new ATOM 0 HB3 PRO A 19 -20.886 31.884 19.840 1.00 0.39 H new ATOM 0 HG2 PRO A 19 -20.939 34.538 18.447 1.00 0.41 H new ATOM 0 HG3 PRO A 19 -19.886 33.165 18.171 1.00 0.41 H new ATOM 0 HD2 PRO A 19 -21.996 33.707 16.540 1.00 0.38 H new ATOM 0 HD3 PRO A 19 -21.443 32.068 16.821 1.00 0.38 H new ATOM 296 N PRO A 20 -24.041 34.823 19.537 1.00 0.26 N ATOM 297 CA PRO A 20 -24.920 35.847 20.178 1.00 0.27 C ATOM 298 C PRO A 20 -26.243 35.939 19.405 1.00 0.24 C ATOM 299 O PRO A 20 -26.329 35.519 18.264 1.00 0.24 O ATOM 300 CB PRO A 20 -24.139 37.151 20.057 1.00 0.34 C ATOM 301 CG PRO A 20 -23.257 36.939 18.888 1.00 0.35 C ATOM 302 CD PRO A 20 -22.894 35.484 18.899 1.00 0.32 C ATOM 0 HA PRO A 20 -25.164 35.612 21.214 1.00 0.27 H new ATOM 0 HB2 PRO A 20 -24.804 38.001 19.905 1.00 0.34 H new ATOM 0 HB3 PRO A 20 -23.562 37.355 20.959 1.00 0.34 H new ATOM 0 HG2 PRO A 20 -23.766 37.207 17.962 1.00 0.35 H new ATOM 0 HG3 PRO A 20 -22.366 37.563 18.954 1.00 0.35 H new ATOM 0 HD2 PRO A 20 -22.731 35.108 17.889 1.00 0.32 H new ATOM 0 HD3 PRO A 20 -21.974 35.309 19.457 1.00 0.32 H new ATOM 325 N LYS A 22 -29.012 34.211 19.497 1.00 0.23 N ATOM 326 CA LYS A 22 -29.365 32.848 18.982 1.00 0.23 C ATOM 327 C LYS A 22 -30.868 32.741 18.672 1.00 0.22 C ATOM 328 O LYS A 22 -31.604 32.031 19.332 1.00 0.29 O ATOM 329 CB LYS A 22 -28.966 31.897 20.117 1.00 0.30 C ATOM 330 CG LYS A 22 -27.440 31.876 20.251 1.00 0.35 C ATOM 331 CD LYS A 22 -27.045 31.161 21.543 1.00 0.42 C ATOM 332 CE LYS A 22 -25.751 30.370 21.317 1.00 0.49 C ATOM 333 NZ LYS A 22 -24.738 31.016 22.202 1.00 0.57 N ATOM 0 HA LYS A 22 -28.855 32.615 18.047 1.00 0.23 H new ATOM 0 HB2 LYS A 22 -29.420 32.221 21.054 1.00 0.30 H new ATOM 0 HB3 LYS A 22 -29.338 30.893 19.913 1.00 0.30 H new ATOM 0 HG2 LYS A 22 -26.997 31.369 19.394 1.00 0.35 H new ATOM 0 HG3 LYS A 22 -27.052 32.894 20.255 1.00 0.35 H new ATOM 0 HD2 LYS A 22 -26.905 31.887 22.344 1.00 0.42 H new ATOM 0 HD3 LYS A 22 -27.844 30.489 21.858 1.00 0.42 H new ATOM 0 HE2 LYS A 22 -25.883 29.318 21.572 1.00 0.49 H new ATOM 0 HE3 LYS A 22 -25.443 30.409 20.272 1.00 0.49 H new ATOM 0 HZ1 LYS A 22 -23.789 30.668 21.956 1.00 0.57 H new ATOM 0 HZ2 LYS A 22 -24.772 32.047 22.074 1.00 0.57 H new ATOM 0 HZ3 LYS A 22 -24.945 30.784 23.194 1.00 0.57 H new ATOM 347 N THR A 23 -31.321 33.441 17.665 1.00 0.19 N ATOM 348 CA THR A 23 -32.776 33.394 17.292 1.00 0.21 C ATOM 349 C THR A 23 -32.966 33.034 15.804 1.00 0.19 C ATOM 350 O THR A 23 -34.037 32.628 15.398 1.00 0.25 O ATOM 351 CB THR A 23 -33.292 34.812 17.576 1.00 0.27 C ATOM 352 OG1 THR A 23 -33.422 34.991 18.977 1.00 0.39 O ATOM 353 CG2 THR A 23 -34.657 35.017 16.916 1.00 0.33 C ATOM 0 H THR A 23 -30.747 34.048 17.079 1.00 0.19 H new ATOM 0 HA THR A 23 -33.314 32.631 17.854 1.00 0.21 H new ATOM 0 HB THR A 23 -32.585 35.536 17.171 1.00 0.27 H new ATOM 0 HG1 THR A 23 -33.750 35.896 19.162 1.00 0.39 H new ATOM 0 HG21 THR A 23 -35.014 36.026 17.124 1.00 0.33 H new ATOM 0 HG22 THR A 23 -34.565 34.879 15.839 1.00 0.33 H new ATOM 0 HG23 THR A 23 -35.367 34.292 17.315 1.00 0.33 H new ATOM 361 N CYS A 24 -31.944 33.192 14.991 1.00 0.17 N ATOM 362 CA CYS A 24 -32.060 32.878 13.528 1.00 0.19 C ATOM 363 C CYS A 24 -32.747 31.525 13.287 1.00 0.18 C ATOM 364 O CYS A 24 -33.780 31.454 12.648 1.00 0.25 O ATOM 365 CB CYS A 24 -30.618 32.835 13.027 1.00 0.22 C ATOM 366 SG CYS A 24 -30.025 34.520 12.736 1.00 0.39 S ATOM 0 H CYS A 24 -31.026 33.528 15.282 1.00 0.17 H new ATOM 0 HA CYS A 24 -32.668 33.619 13.009 1.00 0.19 H new ATOM 0 HB2 CYS A 24 -29.983 32.337 13.759 1.00 0.22 H new ATOM 0 HB3 CYS A 24 -30.559 32.254 12.107 1.00 0.22 H new ATOM 0 HG CYS A 24 -28.797 34.481 12.312 1.00 0.39 H new ATOM 372 N LEU A 25 -32.181 30.456 13.786 1.00 0.17 N ATOM 373 CA LEU A 25 -32.803 29.111 13.578 1.00 0.18 C ATOM 374 C LEU A 25 -33.952 28.908 14.558 1.00 0.19 C ATOM 375 O LEU A 25 -35.078 28.648 14.177 1.00 0.23 O ATOM 376 CB LEU A 25 -31.701 28.085 13.874 1.00 0.20 C ATOM 377 CG LEU A 25 -30.474 28.342 12.998 1.00 0.29 C ATOM 378 CD1 LEU A 25 -29.508 27.162 13.128 1.00 0.32 C ATOM 379 CD2 LEU A 25 -30.898 28.494 11.536 1.00 0.40 C ATOM 0 H LEU A 25 -31.317 30.455 14.328 1.00 0.17 H new ATOM 0 HA LEU A 25 -33.197 29.010 12.567 1.00 0.18 H new ATOM 0 HB2 LEU A 25 -31.421 28.138 14.926 1.00 0.20 H new ATOM 0 HB3 LEU A 25 -32.077 27.078 13.695 1.00 0.20 H new ATOM 0 HG LEU A 25 -29.984 29.260 13.324 1.00 0.29 H new ATOM 0 HD11 LEU A 25 -28.631 27.339 12.506 1.00 0.32 H new ATOM 0 HD12 LEU A 25 -29.200 27.057 14.168 1.00 0.32 H new ATOM 0 HD13 LEU A 25 -30.005 26.248 12.803 1.00 0.32 H new ATOM 0 HD21 LEU A 25 -30.018 28.677 10.919 1.00 0.40 H new ATOM 0 HD22 LEU A 25 -31.391 27.581 11.203 1.00 0.40 H new ATOM 0 HD23 LEU A 25 -31.587 29.333 11.442 1.00 0.40 H new ATOM 391 N LYS A 26 -33.651 29.022 15.825 1.00 0.20 N ATOM 392 CA LYS A 26 -34.682 28.834 16.889 1.00 0.22 C ATOM 393 C LYS A 26 -35.430 27.496 16.716 1.00 0.23 C ATOM 394 O LYS A 26 -36.567 27.356 17.133 1.00 0.32 O ATOM 395 CB LYS A 26 -35.631 30.024 16.729 1.00 0.26 C ATOM 396 CG LYS A 26 -35.603 30.874 18.001 1.00 0.33 C ATOM 397 CD LYS A 26 -36.893 30.652 18.797 1.00 0.35 C ATOM 398 CE LYS A 26 -36.722 29.451 19.737 1.00 0.43 C ATOM 399 NZ LYS A 26 -37.657 28.408 19.217 1.00 0.46 N ATOM 0 H LYS A 26 -32.718 29.241 16.173 1.00 0.20 H new ATOM 0 HA LYS A 26 -34.238 28.795 17.884 1.00 0.22 H new ATOM 0 HB2 LYS A 26 -35.335 30.626 15.870 1.00 0.26 H new ATOM 0 HB3 LYS A 26 -36.644 29.671 16.537 1.00 0.26 H new ATOM 0 HG2 LYS A 26 -34.738 30.608 18.609 1.00 0.33 H new ATOM 0 HG3 LYS A 26 -35.500 31.928 17.744 1.00 0.33 H new ATOM 0 HD2 LYS A 26 -37.134 31.545 19.373 1.00 0.35 H new ATOM 0 HD3 LYS A 26 -37.726 30.477 18.116 1.00 0.35 H new ATOM 0 HE2 LYS A 26 -35.692 29.093 19.735 1.00 0.43 H new ATOM 0 HE3 LYS A 26 -36.964 29.719 20.766 1.00 0.43 H new ATOM 0 HZ1 LYS A 26 -37.721 27.627 19.901 1.00 0.46 H new ATOM 0 HZ2 LYS A 26 -38.600 28.825 19.078 1.00 0.46 H new ATOM 0 HZ3 LYS A 26 -37.302 28.045 18.310 1.00 0.46 H new ATOM 413 N GLU A 27 -34.799 26.518 16.108 1.00 0.20 N ATOM 414 CA GLU A 27 -35.465 25.192 15.905 1.00 0.23 C ATOM 415 C GLU A 27 -34.429 24.045 15.853 1.00 0.25 C ATOM 416 O GLU A 27 -34.703 22.941 16.283 1.00 0.31 O ATOM 417 CB GLU A 27 -36.233 25.343 14.578 1.00 0.26 C ATOM 418 CG GLU A 27 -35.384 24.892 13.371 1.00 0.32 C ATOM 419 CD GLU A 27 -35.286 26.029 12.353 1.00 0.33 C ATOM 420 OE1 GLU A 27 -36.316 26.419 11.830 1.00 0.51 O ATOM 421 OE2 GLU A 27 -34.180 26.488 12.110 1.00 0.39 O ATOM 0 H GLU A 27 -33.849 26.582 15.743 1.00 0.20 H new ATOM 0 HA GLU A 27 -36.132 24.930 16.727 1.00 0.23 H new ATOM 0 HB2 GLU A 27 -37.149 24.754 14.619 1.00 0.26 H new ATOM 0 HB3 GLU A 27 -36.529 26.384 14.446 1.00 0.26 H new ATOM 0 HG2 GLU A 27 -34.387 24.603 13.704 1.00 0.32 H new ATOM 0 HG3 GLU A 27 -35.833 24.014 12.907 1.00 0.32 H new ATOM 428 N GLU A 28 -33.251 24.300 15.329 1.00 0.23 N ATOM 429 CA GLU A 28 -32.208 23.238 15.243 1.00 0.27 C ATOM 430 C GLU A 28 -31.272 23.323 16.458 1.00 0.27 C ATOM 431 O GLU A 28 -31.248 22.440 17.297 1.00 0.31 O ATOM 432 CB GLU A 28 -31.466 23.549 13.933 1.00 0.31 C ATOM 433 CG GLU A 28 -30.121 22.815 13.895 1.00 0.42 C ATOM 434 CD GLU A 28 -29.332 23.258 12.660 1.00 0.37 C ATOM 435 OE1 GLU A 28 -29.605 22.742 11.588 1.00 0.64 O ATOM 436 OE2 GLU A 28 -28.469 24.110 12.804 1.00 0.36 O ATOM 0 H GLU A 28 -32.970 25.207 14.956 1.00 0.23 H new ATOM 0 HA GLU A 28 -32.617 22.228 15.247 1.00 0.27 H new ATOM 0 HB2 GLU A 28 -32.076 23.248 13.081 1.00 0.31 H new ATOM 0 HB3 GLU A 28 -31.304 24.623 13.845 1.00 0.31 H new ATOM 0 HG2 GLU A 28 -29.552 23.030 14.799 1.00 0.42 H new ATOM 0 HG3 GLU A 28 -30.283 21.737 13.869 1.00 0.42 H new