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 110:sc= 0.799 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -130:sc= -1.07! (180deg=-2.67!) USER MOD Single : A 17 ASN : amide:sc= -1.29 K(o=-1.3,f=-8.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.08) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.329 31.174 10.497 1.00 0.40 N ATOM 240 CA GLY A 16 -27.140 30.698 11.275 1.00 0.48 C ATOM 241 C GLY A 16 -27.083 31.389 12.644 1.00 0.53 C ATOM 242 O GLY A 16 -26.649 32.519 12.761 1.00 0.61 O ATOM 0 HA2 GLY A 16 -27.194 29.618 11.408 1.00 0.48 H new ATOM 0 HA3 GLY A 16 -26.226 30.905 10.718 1.00 0.48 H new ATOM 246 N ASN A 17 -27.520 30.712 13.677 1.00 0.66 N ATOM 247 CA ASN A 17 -27.494 31.320 15.045 1.00 0.82 C ATOM 248 C ASN A 17 -26.048 31.405 15.560 1.00 1.14 C ATOM 249 O ASN A 17 -25.495 30.436 16.050 1.00 1.39 O ATOM 250 CB ASN A 17 -28.326 30.372 15.919 1.00 1.00 C ATOM 251 CG ASN A 17 -29.815 30.723 15.806 1.00 0.70 C ATOM 252 OD1 ASN A 17 -30.170 31.804 15.381 1.00 0.46 O ATOM 253 ND2 ASN A 17 -30.711 29.850 16.175 1.00 0.82 N ATOM 0 H ASN A 17 -27.894 29.764 13.633 1.00 0.66 H new ATOM 0 HA ASN A 17 -27.893 32.334 15.055 1.00 0.82 H new ATOM 0 HB2 ASN A 17 -28.163 29.340 15.608 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -28.005 30.446 16.958 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -31.703 30.077 16.106 1.00 0.82 H new ATOM 0 HD22 ASN A 17 -30.420 28.940 16.533 1.00 0.82 H new ATOM 260 N LYS A 18 -25.432 32.559 15.450 1.00 1.22 N ATOM 261 CA LYS A 18 -24.021 32.718 15.934 1.00 1.58 C ATOM 262 C LYS A 18 -23.969 32.581 17.474 1.00 1.84 C ATOM 263 O LYS A 18 -24.988 32.361 18.101 1.00 1.77 O ATOM 264 CB LYS A 18 -23.603 34.125 15.451 1.00 1.70 C ATOM 265 CG LYS A 18 -24.225 35.206 16.343 1.00 1.79 C ATOM 266 CD LYS A 18 -25.225 36.037 15.531 1.00 1.72 C ATOM 267 CE LYS A 18 -24.484 37.143 14.771 1.00 1.87 C ATOM 268 NZ LYS A 18 -25.052 38.423 15.289 1.00 1.91 N ATOM 0 H LYS A 18 -25.846 33.399 15.045 1.00 1.22 H new ATOM 0 HA LYS A 18 -23.343 31.955 15.550 1.00 1.58 H new ATOM 0 HB2 LYS A 18 -22.517 34.213 15.466 1.00 1.70 H new ATOM 0 HB3 LYS A 18 -23.920 34.271 14.418 1.00 1.70 H new ATOM 0 HG2 LYS A 18 -24.727 34.744 17.193 1.00 1.79 H new ATOM 0 HG3 LYS A 18 -23.444 35.851 16.746 1.00 1.79 H new ATOM 0 HD2 LYS A 18 -25.759 35.396 14.830 1.00 1.72 H new ATOM 0 HD3 LYS A 18 -25.971 36.475 16.194 1.00 1.72 H new ATOM 0 HE2 LYS A 18 -23.410 37.089 14.947 1.00 1.87 H new ATOM 0 HE3 LYS A 18 -24.636 37.052 13.696 1.00 1.87 H new ATOM 0 HZ1 LYS A 18 -24.591 39.225 14.813 1.00 1.91 H new ATOM 0 HZ2 LYS A 18 -26.075 38.450 15.102 1.00 1.91 H new ATOM 0 HZ3 LYS A 18 -24.886 38.487 16.314 1.00 1.91 H new ATOM 282 N PRO A 19 -22.785 32.696 18.041 1.00 2.15 N ATOM 283 CA PRO A 19 -22.699 32.546 19.528 1.00 2.43 C ATOM 284 C PRO A 19 -23.655 33.499 20.301 1.00 2.36 C ATOM 285 O PRO A 19 -24.046 33.177 21.410 1.00 2.48 O ATOM 286 CB PRO A 19 -21.218 32.776 19.847 1.00 2.79 C ATOM 287 CG PRO A 19 -20.683 33.551 18.698 1.00 2.73 C ATOM 288 CD PRO A 19 -21.482 33.133 17.496 1.00 2.36 C ATOM 0 HA PRO A 19 -23.035 31.562 19.856 1.00 2.43 H new ATOM 0 HB2 PRO A 19 -21.098 33.325 20.781 1.00 2.79 H new ATOM 0 HB3 PRO A 19 -20.689 31.830 19.963 1.00 2.79 H new ATOM 0 HG2 PRO A 19 -20.778 34.622 18.874 1.00 2.73 H new ATOM 0 HG3 PRO A 19 -19.623 33.345 18.550 1.00 2.73 H new ATOM 0 HD2 PRO A 19 -21.603 33.959 16.795 1.00 2.36 H new ATOM 0 HD3 PRO A 19 -20.989 32.326 16.955 1.00 2.36 H new ATOM 296 N PRO A 20 -24.042 34.605 19.693 1.00 2.20 N ATOM 297 CA PRO A 20 -25.009 35.506 20.399 1.00 2.14 C ATOM 298 C PRO A 20 -26.288 35.677 19.565 1.00 1.77 C ATOM 299 O PRO A 20 -26.317 35.377 18.389 1.00 1.59 O ATOM 300 CB PRO A 20 -24.270 36.835 20.517 1.00 2.43 C ATOM 301 CG PRO A 20 -23.295 36.809 19.403 1.00 2.51 C ATOM 302 CD PRO A 20 -22.867 35.378 19.269 1.00 2.47 C ATOM 0 HA PRO A 20 -25.317 35.112 21.368 1.00 2.14 H new ATOM 0 HB2 PRO A 20 -24.953 37.680 20.429 1.00 2.43 H new ATOM 0 HB3 PRO A 20 -23.770 36.929 21.481 1.00 2.43 H new ATOM 0 HG2 PRO A 20 -23.747 37.170 18.479 1.00 2.51 H new ATOM 0 HG3 PRO A 20 -22.442 37.454 19.614 1.00 2.51 H new ATOM 0 HD2 PRO A 20 -22.585 35.142 18.243 1.00 2.47 H new ATOM 0 HD3 PRO A 20 -22.002 35.162 19.895 1.00 2.47 H new ATOM 325 N LYS A 22 -29.074 33.983 19.264 1.00 1.09 N ATOM 326 CA LYS A 22 -29.448 32.722 18.544 1.00 0.94 C ATOM 327 C LYS A 22 -30.968 32.666 18.329 1.00 0.64 C ATOM 328 O LYS A 22 -31.673 31.914 18.977 1.00 0.79 O ATOM 329 CB LYS A 22 -28.987 31.584 19.464 1.00 1.28 C ATOM 330 CG LYS A 22 -27.478 31.370 19.306 1.00 1.62 C ATOM 331 CD LYS A 22 -26.795 31.491 20.671 1.00 1.89 C ATOM 332 CE LYS A 22 -25.665 30.461 20.772 1.00 2.21 C ATOM 333 NZ LYS A 22 -24.946 30.797 22.035 1.00 2.47 N ATOM 0 HA LYS A 22 -28.987 32.656 17.558 1.00 0.94 H new ATOM 0 HB2 LYS A 22 -29.223 31.823 20.501 1.00 1.28 H new ATOM 0 HB3 LYS A 22 -29.522 30.666 19.219 1.00 1.28 H new ATOM 0 HG2 LYS A 22 -27.283 30.387 18.877 1.00 1.62 H new ATOM 0 HG3 LYS A 22 -27.067 32.107 18.616 1.00 1.62 H new ATOM 0 HD2 LYS A 22 -26.397 32.497 20.802 1.00 1.89 H new ATOM 0 HD3 LYS A 22 -27.521 31.329 21.468 1.00 1.89 H new ATOM 0 HE2 LYS A 22 -26.059 29.445 20.801 1.00 2.21 H new ATOM 0 HE3 LYS A 22 -24.999 30.521 19.911 1.00 2.21 H new ATOM 0 HZ1 LYS A 22 -24.282 30.032 22.270 1.00 2.47 H new ATOM 0 HZ2 LYS A 22 -24.420 31.686 21.909 1.00 2.47 H new ATOM 0 HZ3 LYS A 22 -25.634 30.908 22.807 1.00 2.47 H new ATOM 347 N THR A 23 -31.475 33.469 17.430 1.00 0.44 N ATOM 348 CA THR A 23 -32.954 33.482 17.175 1.00 0.49 C ATOM 349 C THR A 23 -33.286 33.466 15.669 1.00 0.54 C ATOM 350 O THR A 23 -34.442 33.475 15.293 1.00 0.72 O ATOM 351 CB THR A 23 -33.436 34.786 17.817 1.00 0.72 C ATOM 352 OG1 THR A 23 -34.848 34.744 17.974 1.00 1.02 O ATOM 353 CG2 THR A 23 -33.050 35.977 16.935 1.00 0.74 C ATOM 0 H THR A 23 -30.932 34.118 16.860 1.00 0.44 H new ATOM 0 HA THR A 23 -33.438 32.597 17.587 1.00 0.49 H new ATOM 0 HB THR A 23 -32.965 34.900 18.793 1.00 0.72 H new ATOM 0 HG1 THR A 23 -35.069 34.670 18.926 1.00 1.02 H new ATOM 0 HG21 THR A 23 -33.396 36.901 17.399 1.00 0.74 H new ATOM 0 HG22 THR A 23 -31.966 36.011 16.824 1.00 0.74 H new ATOM 0 HG23 THR A 23 -33.512 35.868 15.954 1.00 0.74 H new ATOM 361 N CYS A 24 -32.297 33.447 14.806 1.00 0.47 N ATOM 362 CA CYS A 24 -32.582 33.443 13.334 1.00 0.59 C ATOM 363 C CYS A 24 -33.068 32.061 12.874 1.00 0.58 C ATOM 364 O CYS A 24 -34.177 31.920 12.392 1.00 0.88 O ATOM 365 CB CYS A 24 -31.250 33.798 12.669 1.00 0.57 C ATOM 366 SG CYS A 24 -30.758 35.472 13.151 1.00 0.95 S ATOM 0 H CYS A 24 -31.308 33.434 15.056 1.00 0.47 H new ATOM 0 HA CYS A 24 -33.370 34.148 13.071 1.00 0.59 H new ATOM 0 HB2 CYS A 24 -30.482 33.083 12.965 1.00 0.57 H new ATOM 0 HB3 CYS A 24 -31.345 33.734 11.585 1.00 0.57 H new ATOM 0 HG CYS A 24 -29.625 35.771 12.587 1.00 0.95 H new ATOM 372 N LEU A 25 -32.247 31.043 13.019 1.00 0.48 N ATOM 373 CA LEU A 25 -32.653 29.661 12.592 1.00 0.74 C ATOM 374 C LEU A 25 -34.036 29.308 13.134 1.00 1.00 C ATOM 375 O LEU A 25 -34.823 28.650 12.481 1.00 1.28 O ATOM 376 CB LEU A 25 -31.614 28.728 13.215 1.00 0.87 C ATOM 377 CG LEU A 25 -30.807 28.048 12.113 1.00 0.85 C ATOM 378 CD1 LEU A 25 -29.573 27.384 12.723 1.00 1.13 C ATOM 379 CD2 LEU A 25 -31.675 26.990 11.432 1.00 0.92 C ATOM 0 H LEU A 25 -31.310 31.111 13.416 1.00 0.48 H new ATOM 0 HA LEU A 25 -32.699 29.580 11.506 1.00 0.74 H new ATOM 0 HB2 LEU A 25 -30.950 29.293 13.870 1.00 0.87 H new ATOM 0 HB3 LEU A 25 -32.108 27.978 13.833 1.00 0.87 H new ATOM 0 HG LEU A 25 -30.492 28.789 11.378 1.00 0.85 H new ATOM 0 HD11 LEU A 25 -28.995 26.898 11.937 1.00 1.13 H new ATOM 0 HD12 LEU A 25 -28.957 28.139 13.211 1.00 1.13 H new ATOM 0 HD13 LEU A 25 -29.885 26.641 13.457 1.00 1.13 H new ATOM 0 HD21 LEU A 25 -31.102 26.502 10.644 1.00 0.92 H new ATOM 0 HD22 LEU A 25 -31.987 26.248 12.167 1.00 0.92 H new ATOM 0 HD23 LEU A 25 -32.555 27.465 10.999 1.00 0.92 H new ATOM 391 N LYS A 26 -34.311 29.741 14.332 1.00 0.97 N ATOM 392 CA LYS A 26 -35.626 29.455 14.984 1.00 1.22 C ATOM 393 C LYS A 26 -36.795 29.666 14.009 1.00 1.35 C ATOM 394 O LYS A 26 -37.626 28.795 13.827 1.00 1.48 O ATOM 395 CB LYS A 26 -35.713 30.465 16.129 1.00 1.21 C ATOM 396 CG LYS A 26 -35.736 29.734 17.471 1.00 1.27 C ATOM 397 CD LYS A 26 -36.714 30.442 18.415 1.00 1.38 C ATOM 398 CE LYS A 26 -36.139 31.804 18.832 1.00 1.38 C ATOM 399 NZ LYS A 26 -36.655 32.783 17.827 1.00 1.47 N ATOM 0 H LYS A 26 -33.669 30.293 14.901 1.00 0.97 H new ATOM 0 HA LYS A 26 -35.691 28.420 15.321 1.00 1.22 H new ATOM 0 HB2 LYS A 26 -34.862 31.145 16.091 1.00 1.21 H new ATOM 0 HB3 LYS A 26 -36.611 31.073 16.021 1.00 1.21 H new ATOM 0 HG2 LYS A 26 -36.037 28.696 17.328 1.00 1.27 H new ATOM 0 HG3 LYS A 26 -34.737 29.719 17.907 1.00 1.27 H new ATOM 0 HD2 LYS A 26 -37.676 30.579 17.921 1.00 1.38 H new ATOM 0 HD3 LYS A 26 -36.893 29.827 19.297 1.00 1.38 H new ATOM 0 HE2 LYS A 26 -36.457 32.072 19.839 1.00 1.38 H new ATOM 0 HE3 LYS A 26 -35.049 31.785 18.837 1.00 1.38 H new ATOM 0 HZ1 LYS A 26 -35.866 33.352 17.460 1.00 1.47 H new ATOM 0 HZ2 LYS A 26 -37.106 32.270 17.043 1.00 1.47 H new ATOM 0 HZ3 LYS A 26 -37.352 33.409 18.278 1.00 1.47 H new ATOM 413 N GLU A 27 -36.867 30.819 13.394 1.00 1.36 N ATOM 414 CA GLU A 27 -37.983 31.102 12.438 1.00 1.49 C ATOM 415 C GLU A 27 -37.548 30.835 10.989 1.00 1.36 C ATOM 416 O GLU A 27 -38.350 30.446 10.161 1.00 1.41 O ATOM 417 CB GLU A 27 -38.302 32.588 12.634 1.00 1.62 C ATOM 418 CG GLU A 27 -39.205 32.766 13.865 1.00 1.78 C ATOM 419 CD GLU A 27 -38.355 32.832 15.140 1.00 1.69 C ATOM 420 OE1 GLU A 27 -37.374 33.558 15.146 1.00 1.84 O ATOM 421 OE2 GLU A 27 -38.703 32.154 16.095 1.00 1.63 O ATOM 0 H GLU A 27 -36.199 31.580 13.513 1.00 1.36 H new ATOM 0 HA GLU A 27 -38.847 30.463 12.624 1.00 1.49 H new ATOM 0 HB2 GLU A 27 -37.379 33.154 12.763 1.00 1.62 H new ATOM 0 HB3 GLU A 27 -38.797 32.984 11.747 1.00 1.62 H new ATOM 0 HG2 GLU A 27 -39.794 33.678 13.764 1.00 1.78 H new ATOM 0 HG3 GLU A 27 -39.910 31.937 13.931 1.00 1.78 H new ATOM 428 N GLU A 28 -36.291 31.046 10.673 1.00 1.23 N ATOM 429 CA GLU A 28 -35.817 30.811 9.272 1.00 1.10 C ATOM 430 C GLU A 28 -35.688 29.308 8.986 1.00 1.09 C ATOM 431 O GLU A 28 -36.370 28.779 8.128 1.00 1.16 O ATOM 432 CB GLU A 28 -34.448 31.496 9.188 1.00 0.93 C ATOM 433 CG GLU A 28 -34.636 33.001 8.964 1.00 0.78 C ATOM 434 CD GLU A 28 -33.283 33.648 8.669 1.00 0.69 C ATOM 435 OE1 GLU A 28 -32.842 33.569 7.532 1.00 0.58 O ATOM 436 OE2 GLU A 28 -32.711 34.218 9.582 1.00 0.93 O ATOM 0 H GLU A 28 -35.575 31.370 11.323 1.00 1.23 H new ATOM 0 HA GLU A 28 -36.516 31.208 8.537 1.00 1.10 H new ATOM 0 HB2 GLU A 28 -33.887 31.323 10.106 1.00 0.93 H new ATOM 0 HB3 GLU A 28 -33.865 31.067 8.373 1.00 0.93 H new ATOM 0 HG2 GLU A 28 -35.321 33.173 8.134 1.00 0.78 H new ATOM 0 HG3 GLU A 28 -35.084 33.457 9.847 1.00 0.78 H new