USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 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 18 LYS NZ :NH3+ 160:sc= 1.19 (180deg=1.09) USER MOD Set 1.2: A 24 CYS SG : rot 172:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.515 K(o=-0.52,f=-6!) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 1.26 (180deg=1.1) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 2.15 (180deg=1.64) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.880 32.114 10.904 1.00 0.40 N ATOM 240 CA GLY A 16 -28.868 30.842 11.682 1.00 0.40 C ATOM 241 C GLY A 16 -28.516 31.140 13.143 1.00 0.34 C ATOM 242 O GLY A 16 -28.689 32.249 13.624 1.00 0.36 O ATOM 0 HA2 GLY A 16 -29.843 30.358 11.623 1.00 0.40 H new ATOM 0 HA3 GLY A 16 -28.142 30.149 11.256 1.00 0.40 H new ATOM 246 N ASN A 17 -28.029 30.159 13.856 1.00 0.33 N ATOM 247 CA ASN A 17 -27.675 30.379 15.291 1.00 0.32 C ATOM 248 C ASN A 17 -26.200 30.780 15.435 1.00 0.38 C ATOM 249 O ASN A 17 -25.306 29.965 15.298 1.00 0.44 O ATOM 250 CB ASN A 17 -27.930 29.031 15.974 1.00 0.37 C ATOM 251 CG ASN A 17 -28.923 29.213 17.122 1.00 0.37 C ATOM 252 OD1 ASN A 17 -29.937 29.863 16.965 1.00 0.41 O ATOM 253 ND2 ASN A 17 -28.675 28.664 18.276 1.00 0.42 N ATOM 0 H ASN A 17 -27.861 29.215 13.508 1.00 0.33 H new ATOM 0 HA ASN A 17 -28.261 31.184 15.734 1.00 0.32 H new ATOM 0 HB2 ASN A 17 -28.322 28.315 15.252 1.00 0.37 H new ATOM 0 HB3 ASN A 17 -26.993 28.621 16.352 1.00 0.37 H new ATOM 0 HD21 ASN A 17 -29.332 28.780 19.048 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -27.824 28.118 18.409 1.00 0.42 H new ATOM 260 N LYS A 18 -25.945 32.027 15.729 1.00 0.41 N ATOM 261 CA LYS A 18 -24.536 32.492 15.911 1.00 0.50 C ATOM 262 C LYS A 18 -24.181 32.427 17.404 1.00 0.54 C ATOM 263 O LYS A 18 -25.041 32.153 18.222 1.00 0.56 O ATOM 264 CB LYS A 18 -24.538 33.949 15.418 1.00 0.49 C ATOM 265 CG LYS A 18 -24.539 33.987 13.883 1.00 0.54 C ATOM 266 CD LYS A 18 -25.974 33.878 13.351 1.00 0.47 C ATOM 267 CE LYS A 18 -26.806 35.071 13.837 1.00 0.45 C ATOM 268 NZ LYS A 18 -28.183 34.813 13.327 1.00 0.41 N ATOM 0 H LYS A 18 -26.655 32.749 15.852 1.00 0.41 H new ATOM 0 HA LYS A 18 -23.809 31.886 15.371 1.00 0.50 H new ATOM 0 HB2 LYS A 18 -25.415 34.470 15.803 1.00 0.49 H new ATOM 0 HB3 LYS A 18 -23.662 34.472 15.802 1.00 0.49 H new ATOM 0 HG2 LYS A 18 -24.084 34.914 13.535 1.00 0.54 H new ATOM 0 HG3 LYS A 18 -23.935 33.168 13.491 1.00 0.54 H new ATOM 0 HD2 LYS A 18 -25.965 33.850 12.261 1.00 0.47 H new ATOM 0 HD3 LYS A 18 -26.427 32.946 13.690 1.00 0.47 H new ATOM 0 HE2 LYS A 18 -26.795 35.143 14.925 1.00 0.45 H new ATOM 0 HE3 LYS A 18 -26.412 36.011 13.451 1.00 0.45 H new ATOM 0 HZ1 LYS A 18 -28.867 35.371 13.877 1.00 0.41 H new ATOM 0 HZ2 LYS A 18 -28.239 35.086 12.325 1.00 0.41 H new ATOM 0 HZ3 LYS A 18 -28.405 33.802 13.423 1.00 0.41 H new ATOM 282 N PRO A 19 -22.934 32.690 17.727 1.00 0.60 N ATOM 283 CA PRO A 19 -22.583 32.646 19.173 1.00 0.66 C ATOM 284 C PRO A 19 -23.476 33.607 20.006 1.00 0.62 C ATOM 285 O PRO A 19 -23.753 33.323 21.158 1.00 0.69 O ATOM 286 CB PRO A 19 -21.085 32.971 19.213 1.00 0.76 C ATOM 287 CG PRO A 19 -20.797 33.680 17.938 1.00 0.73 C ATOM 288 CD PRO A 19 -21.783 33.160 16.928 1.00 0.68 C ATOM 0 HA PRO A 19 -22.771 31.676 19.634 1.00 0.66 H new ATOM 0 HB2 PRO A 19 -20.842 33.596 20.073 1.00 0.76 H new ATOM 0 HB3 PRO A 19 -20.489 32.063 19.300 1.00 0.76 H new ATOM 0 HG2 PRO A 19 -20.900 34.758 18.062 1.00 0.73 H new ATOM 0 HG3 PRO A 19 -19.774 33.493 17.613 1.00 0.73 H new ATOM 0 HD2 PRO A 19 -22.081 33.941 16.228 1.00 0.68 H new ATOM 0 HD3 PRO A 19 -21.354 32.350 16.338 1.00 0.68 H new ATOM 296 N PRO A 20 -23.960 34.672 19.383 1.00 0.54 N ATOM 297 CA PRO A 20 -24.889 35.579 20.120 1.00 0.53 C ATOM 298 C PRO A 20 -26.189 35.754 19.317 1.00 0.44 C ATOM 299 O PRO A 20 -26.262 35.402 18.154 1.00 0.41 O ATOM 300 CB PRO A 20 -24.145 36.905 20.212 1.00 0.58 C ATOM 301 CG PRO A 20 -23.219 36.887 19.056 1.00 0.59 C ATOM 302 CD PRO A 20 -22.835 35.454 18.843 1.00 0.60 C ATOM 0 HA PRO A 20 -25.162 35.192 21.102 1.00 0.53 H new ATOM 0 HB2 PRO A 20 -24.831 37.750 20.159 1.00 0.58 H new ATOM 0 HB3 PRO A 20 -23.604 36.993 21.154 1.00 0.58 H new ATOM 0 HG2 PRO A 20 -23.699 37.296 18.167 1.00 0.59 H new ATOM 0 HG3 PRO A 20 -22.339 37.499 19.254 1.00 0.59 H new ATOM 0 HD2 PRO A 20 -22.678 35.241 17.786 1.00 0.60 H new ATOM 0 HD3 PRO A 20 -21.905 35.214 19.358 1.00 0.60 H new ATOM 325 N LYS A 22 -29.104 34.164 19.156 1.00 0.44 N ATOM 326 CA LYS A 22 -29.570 32.912 18.481 1.00 0.48 C ATOM 327 C LYS A 22 -31.077 33.021 18.209 1.00 0.46 C ATOM 328 O LYS A 22 -31.896 32.513 18.951 1.00 0.57 O ATOM 329 CB LYS A 22 -29.261 31.785 19.474 1.00 0.64 C ATOM 330 CG LYS A 22 -27.755 31.493 19.469 1.00 0.74 C ATOM 331 CD LYS A 22 -27.132 31.955 20.790 1.00 0.71 C ATOM 332 CE LYS A 22 -26.276 30.827 21.375 1.00 0.75 C ATOM 333 NZ LYS A 22 -25.327 31.501 22.310 1.00 1.24 N ATOM 0 HA LYS A 22 -29.082 32.733 17.523 1.00 0.48 H new ATOM 0 HB2 LYS A 22 -29.583 32.071 20.475 1.00 0.64 H new ATOM 0 HB3 LYS A 22 -29.817 30.887 19.205 1.00 0.64 H new ATOM 0 HG2 LYS A 22 -27.583 30.426 19.329 1.00 0.74 H new ATOM 0 HG3 LYS A 22 -27.279 32.005 18.633 1.00 0.74 H new ATOM 0 HD2 LYS A 22 -26.520 32.842 20.625 1.00 0.71 H new ATOM 0 HD3 LYS A 22 -27.915 32.235 21.495 1.00 0.71 H new ATOM 0 HE2 LYS A 22 -26.892 30.096 21.898 1.00 0.75 H new ATOM 0 HE3 LYS A 22 -25.742 30.291 20.591 1.00 0.75 H new ATOM 0 HZ1 LYS A 22 -24.850 30.786 22.896 1.00 1.24 H new ATOM 0 HZ2 LYS A 22 -24.618 32.030 21.763 1.00 1.24 H new ATOM 0 HZ3 LYS A 22 -25.851 32.158 22.923 1.00 1.24 H new ATOM 347 N THR A 23 -31.443 33.718 17.161 1.00 0.38 N ATOM 348 CA THR A 23 -32.897 33.911 16.840 1.00 0.42 C ATOM 349 C THR A 23 -33.303 33.202 15.538 1.00 0.39 C ATOM 350 O THR A 23 -34.457 32.858 15.358 1.00 0.45 O ATOM 351 CB THR A 23 -33.063 35.428 16.683 1.00 0.50 C ATOM 352 OG1 THR A 23 -32.719 36.077 17.899 1.00 0.64 O ATOM 353 CG2 THR A 23 -34.515 35.756 16.330 1.00 0.61 C ATOM 0 H THR A 23 -30.797 34.164 16.510 1.00 0.38 H new ATOM 0 HA THR A 23 -33.529 33.488 17.620 1.00 0.42 H new ATOM 0 HB THR A 23 -32.407 35.776 15.885 1.00 0.50 H new ATOM 0 HG1 THR A 23 -32.825 37.046 17.794 1.00 0.64 H new ATOM 0 HG21 THR A 23 -34.628 36.835 16.220 1.00 0.61 H new ATOM 0 HG22 THR A 23 -34.782 35.265 15.394 1.00 0.61 H new ATOM 0 HG23 THR A 23 -35.172 35.402 17.125 1.00 0.61 H new ATOM 361 N CYS A 24 -32.384 32.995 14.625 1.00 0.35 N ATOM 362 CA CYS A 24 -32.755 32.321 13.338 1.00 0.37 C ATOM 363 C CYS A 24 -32.973 30.824 13.569 1.00 0.35 C ATOM 364 O CYS A 24 -34.071 30.326 13.424 1.00 0.43 O ATOM 365 CB CYS A 24 -31.577 32.564 12.396 1.00 0.39 C ATOM 366 SG CYS A 24 -31.435 34.334 12.044 1.00 0.49 S ATOM 0 H CYS A 24 -31.403 33.260 14.712 1.00 0.35 H new ATOM 0 HA CYS A 24 -33.683 32.713 12.922 1.00 0.37 H new ATOM 0 HB2 CYS A 24 -30.655 32.198 12.848 1.00 0.39 H new ATOM 0 HB3 CYS A 24 -31.719 32.009 11.469 1.00 0.39 H new ATOM 0 HG CYS A 24 -30.340 34.558 11.379 1.00 0.49 H new ATOM 372 N LEU A 25 -31.944 30.104 13.938 1.00 0.33 N ATOM 373 CA LEU A 25 -32.110 28.644 14.192 1.00 0.35 C ATOM 374 C LEU A 25 -32.928 28.437 15.464 1.00 0.33 C ATOM 375 O LEU A 25 -34.025 27.922 15.425 1.00 0.35 O ATOM 376 CB LEU A 25 -30.692 28.098 14.388 1.00 0.39 C ATOM 377 CG LEU A 25 -30.376 27.091 13.285 1.00 0.46 C ATOM 378 CD1 LEU A 25 -28.888 26.732 13.322 1.00 0.56 C ATOM 379 CD2 LEU A 25 -31.204 25.825 13.509 1.00 0.53 C ATOM 0 H LEU A 25 -30.999 30.464 14.074 1.00 0.33 H new ATOM 0 HA LEU A 25 -32.627 28.141 13.375 1.00 0.35 H new ATOM 0 HB2 LEU A 25 -29.970 28.915 14.367 1.00 0.39 H new ATOM 0 HB3 LEU A 25 -30.606 27.622 15.365 1.00 0.39 H new ATOM 0 HG LEU A 25 -30.618 27.528 12.316 1.00 0.46 H new ATOM 0 HD11 LEU A 25 -28.667 26.013 12.533 1.00 0.56 H new ATOM 0 HD12 LEU A 25 -28.293 27.632 13.169 1.00 0.56 H new ATOM 0 HD13 LEU A 25 -28.643 26.295 14.290 1.00 0.56 H new ATOM 0 HD21 LEU A 25 -30.983 25.102 12.724 1.00 0.53 H new ATOM 0 HD22 LEU A 25 -30.956 25.395 14.479 1.00 0.53 H new ATOM 0 HD23 LEU A 25 -32.265 26.075 13.484 1.00 0.53 H new ATOM 391 N LYS A 26 -32.376 28.857 16.581 1.00 0.36 N ATOM 392 CA LYS A 26 -33.048 28.734 17.921 1.00 0.40 C ATOM 393 C LYS A 26 -34.000 27.521 18.013 1.00 0.39 C ATOM 394 O LYS A 26 -35.076 27.613 18.576 1.00 0.45 O ATOM 395 CB LYS A 26 -33.810 30.055 18.104 1.00 0.44 C ATOM 396 CG LYS A 26 -34.943 30.167 17.075 1.00 0.42 C ATOM 397 CD LYS A 26 -36.233 30.616 17.770 1.00 0.53 C ATOM 398 CE LYS A 26 -37.393 29.718 17.323 1.00 0.58 C ATOM 399 NZ LYS A 26 -37.416 28.592 18.303 1.00 0.56 N ATOM 0 H LYS A 26 -31.456 29.295 16.621 1.00 0.36 H new ATOM 0 HA LYS A 26 -32.313 28.561 18.707 1.00 0.40 H new ATOM 0 HB2 LYS A 26 -34.220 30.109 19.113 1.00 0.44 H new ATOM 0 HB3 LYS A 26 -33.125 30.896 17.993 1.00 0.44 H new ATOM 0 HG2 LYS A 26 -34.671 30.880 16.297 1.00 0.42 H new ATOM 0 HG3 LYS A 26 -35.098 29.206 16.586 1.00 0.42 H new ATOM 0 HD2 LYS A 26 -36.113 30.562 18.852 1.00 0.53 H new ATOM 0 HD3 LYS A 26 -36.448 31.656 17.524 1.00 0.53 H new ATOM 0 HE2 LYS A 26 -38.337 30.263 17.327 1.00 0.58 H new ATOM 0 HE3 LYS A 26 -37.240 29.353 16.307 1.00 0.58 H new ATOM 0 HZ1 LYS A 26 -37.900 27.774 17.881 1.00 0.56 H new ATOM 0 HZ2 LYS A 26 -36.441 28.328 18.551 1.00 0.56 H new ATOM 0 HZ3 LYS A 26 -37.923 28.889 19.161 1.00 0.56 H new ATOM 413 N GLU A 27 -33.610 26.390 17.475 1.00 0.38 N ATOM 414 CA GLU A 27 -34.488 25.177 17.535 1.00 0.41 C ATOM 415 C GLU A 27 -33.631 23.929 17.788 1.00 0.46 C ATOM 416 O GLU A 27 -33.720 23.309 18.831 1.00 0.57 O ATOM 417 CB GLU A 27 -35.161 25.096 16.158 1.00 0.40 C ATOM 418 CG GLU A 27 -36.296 26.130 16.059 1.00 0.44 C ATOM 419 CD GLU A 27 -37.603 25.552 16.620 1.00 0.58 C ATOM 420 OE1 GLU A 27 -37.894 24.398 16.347 1.00 0.84 O ATOM 421 OE2 GLU A 27 -38.299 26.285 17.306 1.00 0.59 O ATOM 0 H GLU A 27 -32.720 26.254 16.996 1.00 0.38 H new ATOM 0 HA GLU A 27 -35.222 25.236 18.339 1.00 0.41 H new ATOM 0 HB2 GLU A 27 -34.425 25.277 15.374 1.00 0.40 H new ATOM 0 HB3 GLU A 27 -35.558 24.093 15.997 1.00 0.40 H new ATOM 0 HG2 GLU A 27 -36.024 27.030 16.610 1.00 0.44 H new ATOM 0 HG3 GLU A 27 -36.438 26.423 15.019 1.00 0.44 H new ATOM 428 N GLU A 28 -32.797 23.568 16.844 1.00 0.47 N ATOM 429 CA GLU A 28 -31.920 22.366 17.021 1.00 0.56 C ATOM 430 C GLU A 28 -30.820 22.661 18.050 1.00 0.60 C ATOM 431 O GLU A 28 -30.488 21.826 18.872 1.00 0.73 O ATOM 432 CB GLU A 28 -31.306 22.109 15.639 1.00 0.62 C ATOM 433 CG GLU A 28 -32.395 21.632 14.666 1.00 0.57 C ATOM 434 CD GLU A 28 -32.644 22.704 13.601 1.00 0.63 C ATOM 435 OE1 GLU A 28 -33.389 23.627 13.881 1.00 0.71 O ATOM 436 OE2 GLU A 28 -32.085 22.580 12.522 1.00 0.74 O ATOM 0 H GLU A 28 -32.685 24.055 15.955 1.00 0.47 H new ATOM 0 HA GLU A 28 -32.476 21.502 17.385 1.00 0.56 H new ATOM 0 HB2 GLU A 28 -30.842 23.021 15.262 1.00 0.62 H new ATOM 0 HB3 GLU A 28 -30.519 21.359 15.714 1.00 0.62 H new ATOM 0 HG2 GLU A 28 -32.089 20.699 14.192 1.00 0.57 H new ATOM 0 HG3 GLU A 28 -33.317 21.426 15.210 1.00 0.57 H new