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+ -121:sc= 0.884 (180deg=-1.5) USER MOD Set 1.2: A 24 CYS SG : rot 144:sc= 0.532 USER MOD Single : A 17 ASN : amide:sc= -1.27 K(o=-1.3,f=-9.3!) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 2.39 (180deg=2.32) USER MOD Single : A 23 THR OG1 : rot -39:sc= 0.00163 USER MOD Single : A 26 LYS NZ :NH3+ -134:sc= 0.916 (180deg=-1.84!) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.544 31.984 10.642 1.00 0.19 N ATOM 240 CA GLY A 16 -28.275 30.831 11.551 1.00 0.24 C ATOM 241 C GLY A 16 -28.118 31.328 12.990 1.00 0.21 C ATOM 242 O GLY A 16 -28.208 32.510 13.268 1.00 0.23 O ATOM 0 HA2 GLY A 16 -29.092 30.112 11.492 1.00 0.24 H new ATOM 0 HA3 GLY A 16 -27.370 30.311 11.236 1.00 0.24 H new ATOM 246 N ASN A 17 -27.883 30.432 13.911 1.00 0.21 N ATOM 247 CA ASN A 17 -27.719 30.852 15.333 1.00 0.20 C ATOM 248 C ASN A 17 -26.235 31.077 15.649 1.00 0.23 C ATOM 249 O ASN A 17 -25.499 30.158 15.955 1.00 0.31 O ATOM 250 CB ASN A 17 -28.307 29.706 16.162 1.00 0.21 C ATOM 251 CG ASN A 17 -29.801 29.964 16.385 1.00 0.20 C ATOM 252 OD1 ASN A 17 -30.503 30.357 15.475 1.00 0.24 O ATOM 253 ND2 ASN A 17 -30.320 29.768 17.562 1.00 0.23 N ATOM 0 H ASN A 17 -27.798 29.430 13.741 1.00 0.21 H new ATOM 0 HA ASN A 17 -28.224 31.793 15.553 1.00 0.20 H new ATOM 0 HB2 ASN A 17 -28.162 28.756 15.647 1.00 0.21 H new ATOM 0 HB3 ASN A 17 -27.791 29.631 17.119 1.00 0.21 H new ATOM 0 HD21 ASN A 17 -31.313 29.944 17.718 1.00 0.23 H new ATOM 0 HD22 ASN A 17 -29.734 29.438 18.329 1.00 0.23 H new ATOM 260 N LYS A 18 -25.805 32.310 15.577 1.00 0.24 N ATOM 261 CA LYS A 18 -24.377 32.651 15.871 1.00 0.30 C ATOM 262 C LYS A 18 -24.121 32.495 17.377 1.00 0.29 C ATOM 263 O LYS A 18 -25.050 32.262 18.125 1.00 0.26 O ATOM 264 CB LYS A 18 -24.240 34.128 15.458 1.00 0.33 C ATOM 265 CG LYS A 18 -24.222 34.261 13.924 1.00 0.34 C ATOM 266 CD LYS A 18 -25.654 34.281 13.361 1.00 0.30 C ATOM 267 CE LYS A 18 -26.472 35.410 14.012 1.00 0.30 C ATOM 268 NZ LYS A 18 -27.835 34.838 14.258 1.00 0.25 N ATOM 0 H LYS A 18 -26.389 33.107 15.324 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.668 32.011 15.346 1.00 0.30 H new ATOM 0 HB2 LYS A 18 -25.069 34.705 15.869 1.00 0.33 H new ATOM 0 HB3 LYS A 18 -23.323 34.545 15.876 1.00 0.33 H new ATOM 0 HG2 LYS A 18 -23.702 35.176 13.640 1.00 0.34 H new ATOM 0 HG3 LYS A 18 -23.667 33.430 13.489 1.00 0.34 H new ATOM 0 HD2 LYS A 18 -25.625 34.421 12.280 1.00 0.30 H new ATOM 0 HD3 LYS A 18 -26.137 33.321 13.545 1.00 0.30 H new ATOM 0 HE2 LYS A 18 -26.012 35.739 14.944 1.00 0.30 H new ATOM 0 HE3 LYS A 18 -26.526 36.281 13.359 1.00 0.30 H new ATOM 0 HZ1 LYS A 18 -28.546 35.405 13.753 1.00 0.25 H new ATOM 0 HZ2 LYS A 18 -27.867 33.857 13.914 1.00 0.25 H new ATOM 0 HZ3 LYS A 18 -28.040 34.854 15.278 1.00 0.25 H new ATOM 282 N PRO A 19 -22.878 32.646 17.789 1.00 0.37 N ATOM 283 CA PRO A 19 -22.629 32.522 19.254 1.00 0.39 C ATOM 284 C PRO A 19 -23.539 33.487 20.064 1.00 0.36 C ATOM 285 O PRO A 19 -23.907 33.173 21.181 1.00 0.38 O ATOM 286 CB PRO A 19 -21.125 32.778 19.410 1.00 0.46 C ATOM 287 CG PRO A 19 -20.722 33.528 18.190 1.00 0.48 C ATOM 288 CD PRO A 19 -21.649 33.081 17.092 1.00 0.44 C ATOM 0 HA PRO A 19 -22.886 31.543 19.658 1.00 0.39 H new ATOM 0 HB2 PRO A 19 -20.916 33.354 20.312 1.00 0.46 H new ATOM 0 HB3 PRO A 19 -20.574 31.841 19.495 1.00 0.46 H new ATOM 0 HG2 PRO A 19 -20.801 34.603 18.351 1.00 0.48 H new ATOM 0 HG3 PRO A 19 -19.684 33.320 17.931 1.00 0.48 H new ATOM 0 HD2 PRO A 19 -21.856 33.892 16.394 1.00 0.44 H new ATOM 0 HD3 PRO A 19 -21.213 32.267 16.513 1.00 0.44 H new ATOM 296 N PRO A 20 -23.940 34.585 19.443 1.00 0.34 N ATOM 297 CA PRO A 20 -24.894 35.507 20.128 1.00 0.33 C ATOM 298 C PRO A 20 -26.122 35.707 19.226 1.00 0.29 C ATOM 299 O PRO A 20 -26.125 35.300 18.077 1.00 0.27 O ATOM 300 CB PRO A 20 -24.128 36.813 20.285 1.00 0.40 C ATOM 301 CG PRO A 20 -23.126 36.785 19.195 1.00 0.44 C ATOM 302 CD PRO A 20 -22.762 35.345 18.995 1.00 0.42 C ATOM 0 HA PRO A 20 -25.244 35.129 21.089 1.00 0.33 H new ATOM 0 HB2 PRO A 20 -24.789 37.675 20.195 1.00 0.40 H new ATOM 0 HB3 PRO A 20 -23.650 36.879 21.263 1.00 0.40 H new ATOM 0 HG2 PRO A 20 -23.535 37.213 18.280 1.00 0.44 H new ATOM 0 HG3 PRO A 20 -22.248 37.375 19.459 1.00 0.44 H new ATOM 0 HD2 PRO A 20 -22.534 35.138 17.950 1.00 0.42 H new ATOM 0 HD3 PRO A 20 -21.878 35.078 19.573 1.00 0.42 H new ATOM 325 N LYS A 22 -29.095 34.235 19.006 1.00 0.20 N ATOM 326 CA LYS A 22 -29.528 32.924 18.436 1.00 0.18 C ATOM 327 C LYS A 22 -31.051 32.909 18.242 1.00 0.17 C ATOM 328 O LYS A 22 -31.777 32.313 19.010 1.00 0.21 O ATOM 329 CB LYS A 22 -29.100 31.885 19.479 1.00 0.22 C ATOM 330 CG LYS A 22 -27.655 31.455 19.222 1.00 0.31 C ATOM 331 CD LYS A 22 -26.867 31.487 20.534 1.00 0.33 C ATOM 332 CE LYS A 22 -25.713 30.483 20.464 1.00 0.38 C ATOM 333 NZ LYS A 22 -24.963 30.669 21.737 1.00 0.46 N ATOM 0 HA LYS A 22 -29.087 32.725 17.459 1.00 0.18 H new ATOM 0 HB2 LYS A 22 -29.191 32.304 20.481 1.00 0.22 H new ATOM 0 HB3 LYS A 22 -29.760 31.019 19.434 1.00 0.22 H new ATOM 0 HG2 LYS A 22 -27.634 30.451 18.798 1.00 0.31 H new ATOM 0 HG3 LYS A 22 -27.192 32.119 18.492 1.00 0.31 H new ATOM 0 HD2 LYS A 22 -26.480 32.490 20.713 1.00 0.33 H new ATOM 0 HD3 LYS A 22 -27.523 31.245 21.370 1.00 0.33 H new ATOM 0 HE2 LYS A 22 -26.083 29.462 20.369 1.00 0.38 H new ATOM 0 HE3 LYS A 22 -25.077 30.673 19.600 1.00 0.38 H new ATOM 0 HZ1 LYS A 22 -24.275 29.898 21.850 1.00 0.46 H new ATOM 0 HZ2 LYS A 22 -24.462 31.580 21.715 1.00 0.46 H new ATOM 0 HZ3 LYS A 22 -25.628 30.659 22.536 1.00 0.46 H new ATOM 347 N THR A 23 -31.536 33.575 17.224 1.00 0.18 N ATOM 348 CA THR A 23 -33.016 33.611 16.982 1.00 0.24 C ATOM 349 C THR A 23 -33.380 33.078 15.582 1.00 0.26 C ATOM 350 O THR A 23 -34.543 32.982 15.236 1.00 0.33 O ATOM 351 CB THR A 23 -33.394 35.091 17.122 1.00 0.30 C ATOM 352 OG1 THR A 23 -34.781 35.202 17.408 1.00 0.48 O ATOM 353 CG2 THR A 23 -33.081 35.843 15.826 1.00 0.48 C ATOM 0 H THR A 23 -30.974 34.095 16.550 1.00 0.18 H new ATOM 0 HA THR A 23 -33.555 32.974 17.683 1.00 0.24 H new ATOM 0 HB THR A 23 -32.814 35.527 17.935 1.00 0.30 H new ATOM 0 HG1 THR A 23 -35.278 34.543 16.879 1.00 0.48 H new ATOM 0 HG21 THR A 23 -33.354 36.892 15.939 1.00 0.48 H new ATOM 0 HG22 THR A 23 -32.015 35.767 15.609 1.00 0.48 H new ATOM 0 HG23 THR A 23 -33.650 35.406 15.005 1.00 0.48 H new ATOM 361 N CYS A 24 -32.404 32.733 14.774 1.00 0.23 N ATOM 362 CA CYS A 24 -32.711 32.214 13.401 1.00 0.28 C ATOM 363 C CYS A 24 -33.358 30.827 13.478 1.00 0.31 C ATOM 364 O CYS A 24 -34.403 30.591 12.896 1.00 0.36 O ATOM 365 CB CYS A 24 -31.358 32.138 12.692 1.00 0.28 C ATOM 366 SG CYS A 24 -30.712 33.812 12.451 1.00 0.31 S ATOM 0 H CYS A 24 -31.412 32.788 15.005 1.00 0.23 H new ATOM 0 HA CYS A 24 -33.415 32.856 12.871 1.00 0.28 H new ATOM 0 HB2 CYS A 24 -30.658 31.547 13.283 1.00 0.28 H new ATOM 0 HB3 CYS A 24 -31.466 31.636 11.731 1.00 0.28 H new ATOM 0 HG CYS A 24 -29.420 33.803 12.592 1.00 0.31 H new ATOM 372 N LEU A 25 -32.752 29.915 14.194 1.00 0.30 N ATOM 373 CA LEU A 25 -33.331 28.543 14.323 1.00 0.34 C ATOM 374 C LEU A 25 -34.349 28.516 15.458 1.00 0.35 C ATOM 375 O LEU A 25 -35.546 28.458 15.247 1.00 0.44 O ATOM 376 CB LEU A 25 -32.155 27.636 14.690 1.00 0.29 C ATOM 377 CG LEU A 25 -31.369 27.259 13.441 1.00 0.34 C ATOM 378 CD1 LEU A 25 -29.881 27.505 13.686 1.00 0.34 C ATOM 379 CD2 LEU A 25 -31.593 25.779 13.131 1.00 0.41 C ATOM 0 H LEU A 25 -31.877 30.062 14.697 1.00 0.30 H new ATOM 0 HA LEU A 25 -33.830 28.229 13.406 1.00 0.34 H new ATOM 0 HB2 LEU A 25 -31.502 28.145 15.399 1.00 0.29 H new ATOM 0 HB3 LEU A 25 -32.521 26.736 15.183 1.00 0.29 H new ATOM 0 HG LEU A 25 -31.706 27.865 12.600 1.00 0.34 H new ATOM 0 HD11 LEU A 25 -29.316 27.236 12.794 1.00 0.34 H new ATOM 0 HD12 LEU A 25 -29.719 28.558 13.914 1.00 0.34 H new ATOM 0 HD13 LEU A 25 -29.545 26.896 14.525 1.00 0.34 H new ATOM 0 HD21 LEU A 25 -31.032 25.505 12.237 1.00 0.41 H new ATOM 0 HD22 LEU A 25 -31.252 25.175 13.972 1.00 0.41 H new ATOM 0 HD23 LEU A 25 -32.655 25.599 12.962 1.00 0.41 H new ATOM 391 N LYS A 26 -33.853 28.547 16.663 1.00 0.30 N ATOM 392 CA LYS A 26 -34.725 28.515 17.866 1.00 0.34 C ATOM 393 C LYS A 26 -33.978 29.181 19.037 1.00 0.30 C ATOM 394 O LYS A 26 -33.515 30.296 18.911 1.00 0.32 O ATOM 395 CB LYS A 26 -34.998 27.020 18.116 1.00 0.37 C ATOM 396 CG LYS A 26 -33.677 26.236 18.177 1.00 0.31 C ATOM 397 CD LYS A 26 -33.926 24.771 17.790 1.00 0.36 C ATOM 398 CE LYS A 26 -34.444 23.984 19.004 1.00 0.41 C ATOM 399 NZ LYS A 26 -33.365 24.070 20.036 1.00 0.38 N ATOM 0 H LYS A 26 -32.855 28.594 16.867 1.00 0.30 H new ATOM 0 HA LYS A 26 -35.663 29.057 17.747 1.00 0.34 H new ATOM 0 HB2 LYS A 26 -35.546 26.895 19.050 1.00 0.37 H new ATOM 0 HB3 LYS A 26 -35.628 26.621 17.321 1.00 0.37 H new ATOM 0 HG2 LYS A 26 -32.947 26.682 17.501 1.00 0.31 H new ATOM 0 HG3 LYS A 26 -33.257 26.290 19.181 1.00 0.31 H new ATOM 0 HD2 LYS A 26 -34.651 24.720 16.978 1.00 0.36 H new ATOM 0 HD3 LYS A 26 -33.003 24.322 17.423 1.00 0.36 H new ATOM 0 HE2 LYS A 26 -35.376 24.409 19.377 1.00 0.41 H new ATOM 0 HE3 LYS A 26 -34.650 22.947 18.739 1.00 0.41 H new ATOM 0 HZ1 LYS A 26 -33.200 23.128 20.445 1.00 0.38 H new ATOM 0 HZ2 LYS A 26 -32.489 24.414 19.594 1.00 0.38 H new ATOM 0 HZ3 LYS A 26 -33.655 24.728 20.788 1.00 0.38 H new ATOM 413 N GLU A 27 -33.835 28.517 20.161 1.00 0.31 N ATOM 414 CA GLU A 27 -33.095 29.137 21.305 1.00 0.32 C ATOM 415 C GLU A 27 -31.586 29.060 21.033 1.00 0.27 C ATOM 416 O GLU A 27 -30.909 30.067 20.964 1.00 0.29 O ATOM 417 CB GLU A 27 -33.460 28.309 22.549 1.00 0.39 C ATOM 418 CG GLU A 27 -34.973 28.026 22.579 1.00 0.46 C ATOM 419 CD GLU A 27 -35.235 26.553 22.238 1.00 0.48 C ATOM 420 OE1 GLU A 27 -34.585 26.042 21.336 1.00 0.43 O ATOM 421 OE2 GLU A 27 -36.085 25.962 22.881 1.00 0.70 O ATOM 0 H GLU A 27 -34.196 27.579 20.334 1.00 0.31 H new ATOM 0 HA GLU A 27 -33.358 30.186 21.444 1.00 0.32 H new ATOM 0 HB2 GLU A 27 -32.908 27.369 22.543 1.00 0.39 H new ATOM 0 HB3 GLU A 27 -33.166 28.846 23.451 1.00 0.39 H new ATOM 0 HG2 GLU A 27 -35.376 28.257 23.565 1.00 0.46 H new ATOM 0 HG3 GLU A 27 -35.487 28.671 21.866 1.00 0.46 H new ATOM 428 N GLU A 28 -31.063 27.867 20.867 1.00 0.27 N ATOM 429 CA GLU A 28 -29.602 27.704 20.587 1.00 0.28 C ATOM 430 C GLU A 28 -29.371 26.473 19.692 1.00 0.28 C ATOM 431 O GLU A 28 -28.945 25.432 20.157 1.00 0.35 O ATOM 432 CB GLU A 28 -28.952 27.502 21.962 1.00 0.37 C ATOM 433 CG GLU A 28 -28.849 28.849 22.693 1.00 0.39 C ATOM 434 CD GLU A 28 -27.627 28.850 23.617 1.00 0.51 C ATOM 435 OE1 GLU A 28 -27.611 28.068 24.554 1.00 0.95 O ATOM 436 OE2 GLU A 28 -26.727 29.640 23.373 1.00 0.55 O ATOM 0 H GLU A 28 -31.590 26.995 20.914 1.00 0.27 H new ATOM 0 HA GLU A 28 -29.182 28.562 20.063 1.00 0.28 H new ATOM 0 HB2 GLU A 28 -29.541 26.801 22.553 1.00 0.37 H new ATOM 0 HB3 GLU A 28 -27.960 27.065 21.845 1.00 0.37 H new ATOM 0 HG2 GLU A 28 -28.769 29.660 21.969 1.00 0.39 H new ATOM 0 HG3 GLU A 28 -29.754 29.028 23.273 1.00 0.39 H new