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 Set 1.1: A 23 THR OG1 : rot 30:sc= 1.05 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -150:sc= 1.05 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.86 K(o=-0.86,f=-8.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= 1.18 (180deg=1.05) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.00136 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.564 31.046 10.228 1.00 0.49 N ATOM 240 CA GLY A 16 -28.028 30.178 11.322 1.00 0.48 C ATOM 241 C GLY A 16 -27.909 30.986 12.621 1.00 0.40 C ATOM 242 O GLY A 16 -27.816 32.199 12.605 1.00 0.51 O ATOM 0 HA2 GLY A 16 -28.686 29.323 11.475 1.00 0.48 H new ATOM 0 HA3 GLY A 16 -27.052 29.783 11.039 1.00 0.48 H new ATOM 246 N ASN A 17 -27.911 30.318 13.746 1.00 0.29 N ATOM 247 CA ASN A 17 -27.797 31.040 15.052 1.00 0.30 C ATOM 248 C ASN A 17 -26.325 31.335 15.372 1.00 0.43 C ATOM 249 O ASN A 17 -25.515 30.435 15.498 1.00 0.50 O ATOM 250 CB ASN A 17 -28.398 30.087 16.094 1.00 0.31 C ATOM 251 CG ASN A 17 -29.881 30.409 16.312 1.00 0.28 C ATOM 252 OD1 ASN A 17 -30.378 31.409 15.835 1.00 0.30 O ATOM 253 ND2 ASN A 17 -30.616 29.600 17.020 1.00 0.37 N ATOM 0 H ASN A 17 -27.987 29.303 13.818 1.00 0.29 H new ATOM 0 HA ASN A 17 -28.314 31.999 15.036 1.00 0.30 H new ATOM 0 HB2 ASN A 17 -28.287 29.055 15.760 1.00 0.31 H new ATOM 0 HB3 ASN A 17 -27.856 30.177 17.036 1.00 0.31 H new ATOM 0 HD21 ASN A 17 -31.603 29.808 17.171 1.00 0.37 H new ATOM 0 HD22 ASN A 17 -30.205 28.758 17.423 1.00 0.37 H new ATOM 260 N LYS A 18 -25.979 32.590 15.509 1.00 0.49 N ATOM 261 CA LYS A 18 -24.561 32.956 15.831 1.00 0.65 C ATOM 262 C LYS A 18 -24.266 32.671 17.313 1.00 0.72 C ATOM 263 O LYS A 18 -25.152 32.278 18.051 1.00 0.68 O ATOM 264 CB LYS A 18 -24.470 34.463 15.544 1.00 0.70 C ATOM 265 CG LYS A 18 -24.159 34.695 14.060 1.00 0.75 C ATOM 266 CD LYS A 18 -22.796 35.382 13.921 1.00 0.91 C ATOM 267 CE LYS A 18 -22.903 36.841 14.377 1.00 0.98 C ATOM 268 NZ LYS A 18 -22.742 37.651 13.134 1.00 1.13 N ATOM 0 H LYS A 18 -26.617 33.380 15.412 1.00 0.49 H new ATOM 0 HA LYS A 18 -23.840 32.384 15.247 1.00 0.65 H new ATOM 0 HB2 LYS A 18 -25.409 34.949 15.808 1.00 0.70 H new ATOM 0 HB3 LYS A 18 -23.693 34.913 16.162 1.00 0.70 H new ATOM 0 HG2 LYS A 18 -24.155 33.745 13.526 1.00 0.75 H new ATOM 0 HG3 LYS A 18 -24.936 35.311 13.607 1.00 0.75 H new ATOM 0 HD2 LYS A 18 -22.051 34.858 14.520 1.00 0.91 H new ATOM 0 HD3 LYS A 18 -22.460 35.339 12.885 1.00 0.91 H new ATOM 0 HE2 LYS A 18 -23.864 37.036 14.852 1.00 0.98 H new ATOM 0 HE3 LYS A 18 -22.131 37.083 15.108 1.00 0.98 H new ATOM 0 HZ1 LYS A 18 -22.804 38.662 13.368 1.00 1.13 H new ATOM 0 HZ2 LYS A 18 -21.815 37.451 12.707 1.00 1.13 H new ATOM 0 HZ3 LYS A 18 -23.494 37.405 12.459 1.00 1.13 H new ATOM 282 N PRO A 19 -23.029 32.887 17.710 1.00 0.86 N ATOM 283 CA PRO A 19 -22.699 32.638 19.142 1.00 0.96 C ATOM 284 C PRO A 19 -23.558 33.509 20.096 1.00 0.96 C ATOM 285 O PRO A 19 -23.784 33.117 21.226 1.00 1.03 O ATOM 286 CB PRO A 19 -21.193 32.907 19.236 1.00 1.11 C ATOM 287 CG PRO A 19 -20.874 33.778 18.073 1.00 1.10 C ATOM 288 CD PRO A 19 -21.851 33.411 16.991 1.00 0.96 C ATOM 0 HA PRO A 19 -22.932 31.622 19.462 1.00 0.96 H new ATOM 0 HB2 PRO A 19 -20.939 33.398 20.176 1.00 1.11 H new ATOM 0 HB3 PRO A 19 -20.625 31.978 19.198 1.00 1.11 H new ATOM 0 HG2 PRO A 19 -20.966 34.831 18.339 1.00 1.10 H new ATOM 0 HG3 PRO A 19 -19.848 33.622 17.740 1.00 1.10 H new ATOM 0 HD2 PRO A 19 -22.112 34.277 16.383 1.00 0.96 H new ATOM 0 HD3 PRO A 19 -21.433 32.663 16.318 1.00 0.96 H new ATOM 296 N PRO A 20 -24.065 34.622 19.599 1.00 0.89 N ATOM 297 CA PRO A 20 -24.964 35.452 20.457 1.00 0.91 C ATOM 298 C PRO A 20 -26.330 35.591 19.770 1.00 0.77 C ATOM 299 O PRO A 20 -26.512 35.142 18.653 1.00 0.66 O ATOM 300 CB PRO A 20 -24.270 36.807 20.544 1.00 1.00 C ATOM 301 CG PRO A 20 -23.446 36.874 19.315 1.00 0.98 C ATOM 302 CD PRO A 20 -23.001 35.470 19.038 1.00 0.98 C ATOM 0 HA PRO A 20 -25.135 35.019 21.443 1.00 0.91 H new ATOM 0 HB2 PRO A 20 -24.992 37.622 20.584 1.00 1.00 H new ATOM 0 HB3 PRO A 20 -23.655 36.882 21.440 1.00 1.00 H new ATOM 0 HG2 PRO A 20 -24.023 37.272 18.480 1.00 0.98 H new ATOM 0 HG3 PRO A 20 -22.590 37.534 19.455 1.00 0.98 H new ATOM 0 HD2 PRO A 20 -22.880 35.297 17.969 1.00 0.98 H new ATOM 0 HD3 PRO A 20 -22.039 35.260 19.506 1.00 0.98 H new ATOM 325 N LYS A 22 -29.068 34.017 19.584 1.00 0.60 N ATOM 326 CA LYS A 22 -29.473 32.787 18.830 1.00 0.51 C ATOM 327 C LYS A 22 -30.981 32.811 18.538 1.00 0.50 C ATOM 328 O LYS A 22 -31.767 32.178 19.217 1.00 0.58 O ATOM 329 CB LYS A 22 -29.115 31.613 19.751 1.00 0.60 C ATOM 330 CG LYS A 22 -27.646 31.229 19.549 1.00 0.64 C ATOM 331 CD LYS A 22 -26.861 31.494 20.838 1.00 0.83 C ATOM 332 CE LYS A 22 -25.670 30.536 20.918 1.00 0.90 C ATOM 333 NZ LYS A 22 -24.893 30.980 22.111 1.00 1.01 N ATOM 0 HA LYS A 22 -28.969 32.712 17.867 1.00 0.51 H new ATOM 0 HB2 LYS A 22 -29.290 31.888 20.791 1.00 0.60 H new ATOM 0 HB3 LYS A 22 -29.757 30.759 19.535 1.00 0.60 H new ATOM 0 HG2 LYS A 22 -27.570 30.177 19.275 1.00 0.64 H new ATOM 0 HG3 LYS A 22 -27.219 31.804 18.727 1.00 0.64 H new ATOM 0 HD2 LYS A 22 -26.512 32.527 20.858 1.00 0.83 H new ATOM 0 HD3 LYS A 22 -27.508 31.359 21.705 1.00 0.83 H new ATOM 0 HE2 LYS A 22 -26.001 29.503 21.026 1.00 0.90 H new ATOM 0 HE3 LYS A 22 -25.064 30.584 20.013 1.00 0.90 H new ATOM 0 HZ1 LYS A 22 -24.465 30.153 22.574 1.00 1.01 H new ATOM 0 HZ2 LYS A 22 -24.144 31.637 21.813 1.00 1.01 H new ATOM 0 HZ3 LYS A 22 -25.528 31.461 22.780 1.00 1.01 H new ATOM 347 N THR A 23 -31.381 33.554 17.537 1.00 0.43 N ATOM 348 CA THR A 23 -32.838 33.641 17.194 1.00 0.48 C ATOM 349 C THR A 23 -33.089 33.381 15.693 1.00 0.40 C ATOM 350 O THR A 23 -34.198 33.079 15.299 1.00 0.48 O ATOM 351 CB THR A 23 -33.240 35.070 17.587 1.00 0.57 C ATOM 352 OG1 THR A 23 -33.618 35.078 18.958 1.00 0.68 O ATOM 353 CG2 THR A 23 -34.422 35.552 16.740 1.00 0.60 C ATOM 0 H THR A 23 -30.763 34.105 16.941 1.00 0.43 H new ATOM 0 HA THR A 23 -33.425 32.886 17.717 1.00 0.48 H new ATOM 0 HB THR A 23 -32.394 35.736 17.418 1.00 0.57 H new ATOM 0 HG1 THR A 23 -33.120 34.384 19.439 1.00 0.68 H new ATOM 0 HG21 THR A 23 -34.691 36.566 17.034 1.00 0.60 H new ATOM 0 HG22 THR A 23 -34.143 35.542 15.686 1.00 0.60 H new ATOM 0 HG23 THR A 23 -35.275 34.891 16.896 1.00 0.60 H new ATOM 361 N CYS A 24 -32.085 33.493 14.856 1.00 0.31 N ATOM 362 CA CYS A 24 -32.296 33.250 13.393 1.00 0.32 C ATOM 363 C CYS A 24 -32.686 31.786 13.134 1.00 0.36 C ATOM 364 O CYS A 24 -33.734 31.506 12.585 1.00 0.47 O ATOM 365 CB CYS A 24 -30.953 33.577 12.733 1.00 0.30 C ATOM 366 SG CYS A 24 -30.598 35.343 12.914 1.00 0.45 S ATOM 0 H CYS A 24 -31.132 33.741 15.121 1.00 0.31 H new ATOM 0 HA CYS A 24 -33.105 33.861 12.993 1.00 0.32 H new ATOM 0 HB2 CYS A 24 -30.159 32.988 13.191 1.00 0.30 H new ATOM 0 HB3 CYS A 24 -30.981 33.308 11.677 1.00 0.30 H new ATOM 0 HG CYS A 24 -29.457 35.616 12.355 1.00 0.45 H new ATOM 372 N LEU A 25 -31.848 30.854 13.522 1.00 0.32 N ATOM 373 CA LEU A 25 -32.159 29.407 13.296 1.00 0.39 C ATOM 374 C LEU A 25 -33.334 28.941 14.157 1.00 0.55 C ATOM 375 O LEU A 25 -33.984 27.965 13.837 1.00 0.72 O ATOM 376 CB LEU A 25 -30.899 28.656 13.717 1.00 0.34 C ATOM 377 CG LEU A 25 -30.395 27.817 12.549 1.00 0.35 C ATOM 378 CD1 LEU A 25 -29.112 27.092 12.957 1.00 0.40 C ATOM 379 CD2 LEU A 25 -31.460 26.787 12.166 1.00 0.52 C ATOM 0 H LEU A 25 -30.958 31.035 13.987 1.00 0.32 H new ATOM 0 HA LEU A 25 -32.437 29.229 12.257 1.00 0.39 H new ATOM 0 HB2 LEU A 25 -30.130 29.362 14.031 1.00 0.34 H new ATOM 0 HB3 LEU A 25 -31.113 28.016 14.573 1.00 0.34 H new ATOM 0 HG LEU A 25 -30.191 28.466 11.697 1.00 0.35 H new ATOM 0 HD11 LEU A 25 -28.752 26.492 12.121 1.00 0.40 H new ATOM 0 HD12 LEU A 25 -28.352 27.824 13.232 1.00 0.40 H new ATOM 0 HD13 LEU A 25 -29.316 26.443 13.808 1.00 0.40 H new ATOM 0 HD21 LEU A 25 -31.101 26.186 11.331 1.00 0.52 H new ATOM 0 HD22 LEU A 25 -31.663 26.139 13.019 1.00 0.52 H new ATOM 0 HD23 LEU A 25 -32.376 27.302 11.876 1.00 0.52 H new ATOM 391 N LYS A 26 -33.581 29.614 15.253 1.00 0.59 N ATOM 392 CA LYS A 26 -34.700 29.215 16.177 1.00 0.79 C ATOM 393 C LYS A 26 -35.920 28.711 15.395 1.00 0.89 C ATOM 394 O LYS A 26 -36.429 27.635 15.647 1.00 0.90 O ATOM 395 CB LYS A 26 -35.070 30.486 16.942 1.00 0.99 C ATOM 396 CG LYS A 26 -34.194 30.627 18.190 1.00 1.13 C ATOM 397 CD LYS A 26 -34.916 31.483 19.246 1.00 1.46 C ATOM 398 CE LYS A 26 -35.780 32.558 18.567 1.00 0.91 C ATOM 399 NZ LYS A 26 -35.731 33.739 19.480 1.00 0.75 N ATOM 0 H LYS A 26 -33.052 30.432 15.554 1.00 0.59 H new ATOM 0 HA LYS A 26 -34.390 28.404 16.835 1.00 0.79 H new ATOM 0 HB2 LYS A 26 -34.942 31.357 16.299 1.00 0.99 H new ATOM 0 HB3 LYS A 26 -36.121 30.454 17.229 1.00 0.99 H new ATOM 0 HG2 LYS A 26 -33.969 29.642 18.600 1.00 1.13 H new ATOM 0 HG3 LYS A 26 -33.242 31.087 17.926 1.00 1.13 H new ATOM 0 HD2 LYS A 26 -35.542 30.847 19.873 1.00 1.46 H new ATOM 0 HD3 LYS A 26 -34.185 31.956 19.901 1.00 1.46 H new ATOM 0 HE2 LYS A 26 -35.392 32.808 17.579 1.00 0.91 H new ATOM 0 HE3 LYS A 26 -36.804 32.210 18.429 1.00 0.91 H new ATOM 0 HZ1 LYS A 26 -36.617 34.278 19.399 1.00 0.75 H new ATOM 0 HZ2 LYS A 26 -35.612 33.415 20.461 1.00 0.75 H new ATOM 0 HZ3 LYS A 26 -34.930 34.348 19.217 1.00 0.75 H new ATOM 413 N GLU A 27 -36.381 29.481 14.445 1.00 1.01 N ATOM 414 CA GLU A 27 -37.560 29.058 13.631 1.00 1.18 C ATOM 415 C GLU A 27 -37.095 28.146 12.486 1.00 1.11 C ATOM 416 O GLU A 27 -37.295 28.440 11.322 1.00 1.24 O ATOM 417 CB GLU A 27 -38.160 30.366 13.100 1.00 1.38 C ATOM 418 CG GLU A 27 -38.981 31.044 14.208 1.00 1.56 C ATOM 419 CD GLU A 27 -38.150 32.142 14.882 1.00 1.58 C ATOM 420 OE1 GLU A 27 -38.112 33.239 14.350 1.00 1.74 O ATOM 421 OE2 GLU A 27 -37.572 31.869 15.921 1.00 1.57 O ATOM 0 H GLU A 27 -35.990 30.390 14.196 1.00 1.01 H new ATOM 0 HA GLU A 27 -38.294 28.490 14.203 1.00 1.18 H new ATOM 0 HB2 GLU A 27 -37.366 31.032 12.763 1.00 1.38 H new ATOM 0 HB3 GLU A 27 -38.793 30.163 12.237 1.00 1.38 H new ATOM 0 HG2 GLU A 27 -39.891 31.472 13.787 1.00 1.56 H new ATOM 0 HG3 GLU A 27 -39.289 30.305 14.947 1.00 1.56 H new ATOM 428 N GLU A 28 -36.467 27.040 12.837 1.00 0.96 N ATOM 429 CA GLU A 28 -35.945 26.050 11.825 1.00 0.96 C ATOM 430 C GLU A 28 -35.464 26.742 10.536 1.00 1.01 C ATOM 431 O GLU A 28 -35.888 26.415 9.441 1.00 1.24 O ATOM 432 CB GLU A 28 -37.110 25.077 11.555 1.00 1.14 C ATOM 433 CG GLU A 28 -38.336 25.822 11.008 1.00 1.34 C ATOM 434 CD GLU A 28 -39.466 24.824 10.743 1.00 1.53 C ATOM 435 OE1 GLU A 28 -39.469 24.228 9.676 1.00 1.67 O ATOM 436 OE2 GLU A 28 -40.309 24.671 11.611 1.00 1.65 O ATOM 0 H GLU A 28 -36.290 26.776 13.806 1.00 0.96 H new ATOM 0 HA GLU A 28 -35.069 25.524 12.204 1.00 0.96 H new ATOM 0 HB2 GLU A 28 -36.795 24.316 10.841 1.00 1.14 H new ATOM 0 HB3 GLU A 28 -37.376 24.559 12.476 1.00 1.14 H new ATOM 0 HG2 GLU A 28 -38.664 26.577 11.722 1.00 1.34 H new ATOM 0 HG3 GLU A 28 -38.076 26.345 10.088 1.00 1.34 H new