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= -1.24! C(o=-1.2!,f=-11!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= 2.62 (180deg=-3.01) USER MOD Single : A 23 THR OG1 : rot -43:sc= 0.414 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.14 (180deg=1.03) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.331 32.202 10.713 1.00 0.36 N ATOM 240 CA GLY A 16 -27.337 31.364 11.446 1.00 0.39 C ATOM 241 C GLY A 16 -27.420 31.673 12.940 1.00 0.32 C ATOM 242 O GLY A 16 -27.298 32.811 13.353 1.00 0.44 O ATOM 0 HA2 GLY A 16 -27.535 30.307 11.270 1.00 0.39 H new ATOM 0 HA3 GLY A 16 -26.331 31.565 11.077 1.00 0.39 H new ATOM 246 N ASN A 17 -27.628 30.673 13.755 1.00 0.24 N ATOM 247 CA ASN A 17 -27.723 30.911 15.228 1.00 0.23 C ATOM 248 C ASN A 17 -26.318 30.935 15.853 1.00 0.27 C ATOM 249 O ASN A 17 -25.914 30.015 16.539 1.00 0.39 O ATOM 250 CB ASN A 17 -28.552 29.742 15.768 1.00 0.27 C ATOM 251 CG ASN A 17 -29.956 30.236 16.121 1.00 0.32 C ATOM 252 OD1 ASN A 17 -30.583 30.924 15.342 1.00 0.38 O ATOM 253 ND2 ASN A 17 -30.479 29.915 17.267 1.00 0.39 N ATOM 0 H ASN A 17 -27.736 29.701 13.466 1.00 0.24 H new ATOM 0 HA ASN A 17 -28.184 31.870 15.467 1.00 0.23 H new ATOM 0 HB2 ASN A 17 -28.610 28.948 15.023 1.00 0.27 H new ATOM 0 HB3 ASN A 17 -28.071 29.317 16.649 1.00 0.27 H new ATOM 0 HD21 ASN A 17 -31.414 30.241 17.510 1.00 0.39 H new ATOM 0 HD22 ASN A 17 -29.954 29.337 17.923 1.00 0.39 H new ATOM 260 N LYS A 18 -25.574 31.990 15.614 1.00 0.31 N ATOM 261 CA LYS A 18 -24.189 32.099 16.185 1.00 0.36 C ATOM 262 C LYS A 18 -24.249 32.187 17.720 1.00 0.36 C ATOM 263 O LYS A 18 -25.321 32.239 18.292 1.00 0.36 O ATOM 264 CB LYS A 18 -23.627 33.397 15.588 1.00 0.46 C ATOM 265 CG LYS A 18 -23.043 33.117 14.198 1.00 0.55 C ATOM 266 CD LYS A 18 -21.523 32.964 14.296 1.00 0.60 C ATOM 267 CE LYS A 18 -20.870 34.347 14.375 1.00 0.67 C ATOM 268 NZ LYS A 18 -19.403 34.080 14.419 1.00 1.06 N ATOM 0 H LYS A 18 -25.867 32.785 15.045 1.00 0.31 H new ATOM 0 HA LYS A 18 -23.569 31.234 15.947 1.00 0.36 H new ATOM 0 HB2 LYS A 18 -24.415 34.147 15.518 1.00 0.46 H new ATOM 0 HB3 LYS A 18 -22.856 33.805 16.241 1.00 0.46 H new ATOM 0 HG2 LYS A 18 -23.483 32.210 13.784 1.00 0.55 H new ATOM 0 HG3 LYS A 18 -23.293 33.931 13.518 1.00 0.55 H new ATOM 0 HD2 LYS A 18 -21.263 32.377 15.177 1.00 0.60 H new ATOM 0 HD3 LYS A 18 -21.146 32.422 13.429 1.00 0.60 H new ATOM 0 HE2 LYS A 18 -21.134 34.958 13.512 1.00 0.67 H new ATOM 0 HE3 LYS A 18 -21.199 34.889 15.262 1.00 0.67 H new ATOM 0 HZ1 LYS A 18 -18.888 34.982 14.474 1.00 1.06 H new ATOM 0 HZ2 LYS A 18 -19.180 33.502 15.255 1.00 1.06 H new ATOM 0 HZ3 LYS A 18 -19.117 33.570 13.559 1.00 1.06 H new ATOM 282 N PRO A 19 -23.091 32.201 18.346 1.00 0.43 N ATOM 283 CA PRO A 19 -23.098 32.287 19.838 1.00 0.49 C ATOM 284 C PRO A 19 -23.876 33.521 20.364 1.00 0.55 C ATOM 285 O PRO A 19 -24.330 33.508 21.493 1.00 0.63 O ATOM 286 CB PRO A 19 -21.613 32.287 20.220 1.00 0.56 C ATOM 287 CG PRO A 19 -20.894 32.743 19.003 1.00 0.58 C ATOM 288 CD PRO A 19 -21.708 32.259 17.835 1.00 0.51 C ATOM 0 HA PRO A 19 -23.629 31.455 20.300 1.00 0.49 H new ATOM 0 HB2 PRO A 19 -21.424 32.954 21.061 1.00 0.56 H new ATOM 0 HB3 PRO A 19 -21.285 31.292 20.521 1.00 0.56 H new ATOM 0 HG2 PRO A 19 -20.799 33.829 18.990 1.00 0.58 H new ATOM 0 HG3 PRO A 19 -19.884 32.335 18.971 1.00 0.58 H new ATOM 0 HD2 PRO A 19 -21.627 32.938 16.986 1.00 0.51 H new ATOM 0 HD3 PRO A 19 -21.370 31.281 17.494 1.00 0.51 H new ATOM 296 N PRO A 20 -24.061 34.525 19.524 1.00 0.56 N ATOM 297 CA PRO A 20 -24.864 35.699 19.980 1.00 0.65 C ATOM 298 C PRO A 20 -26.071 35.902 19.053 1.00 0.58 C ATOM 299 O PRO A 20 -26.056 35.504 17.901 1.00 0.51 O ATOM 300 CB PRO A 20 -23.910 36.882 19.876 1.00 0.77 C ATOM 301 CG PRO A 20 -22.932 36.470 18.844 1.00 0.74 C ATOM 302 CD PRO A 20 -22.766 34.989 19.002 1.00 0.64 C ATOM 0 HA PRO A 20 -25.254 35.572 20.990 1.00 0.65 H new ATOM 0 HB2 PRO A 20 -24.435 37.793 19.587 1.00 0.77 H new ATOM 0 HB3 PRO A 20 -23.422 37.085 20.829 1.00 0.77 H new ATOM 0 HG2 PRO A 20 -23.291 36.718 17.845 1.00 0.74 H new ATOM 0 HG3 PRO A 20 -21.981 36.986 18.979 1.00 0.74 H new ATOM 0 HD2 PRO A 20 -22.528 34.513 18.051 1.00 0.64 H new ATOM 0 HD3 PRO A 20 -21.954 34.752 19.689 1.00 0.64 H new ATOM 325 N LYS A 22 -28.742 34.377 18.637 1.00 0.47 N ATOM 326 CA LYS A 22 -29.193 33.112 17.976 1.00 0.39 C ATOM 327 C LYS A 22 -30.711 32.944 18.129 1.00 0.45 C ATOM 328 O LYS A 22 -31.194 32.216 18.975 1.00 0.52 O ATOM 329 CB LYS A 22 -28.421 31.980 18.672 1.00 0.41 C ATOM 330 CG LYS A 22 -28.690 31.978 20.183 1.00 0.52 C ATOM 331 CD LYS A 22 -27.362 32.091 20.942 1.00 0.55 C ATOM 332 CE LYS A 22 -26.748 30.697 21.136 1.00 0.63 C ATOM 333 NZ LYS A 22 -26.115 30.353 19.827 1.00 0.64 N ATOM 0 HA LYS A 22 -28.993 33.113 16.904 1.00 0.39 H new ATOM 0 HB2 LYS A 22 -28.713 31.020 18.246 1.00 0.41 H new ATOM 0 HB3 LYS A 22 -27.353 32.098 18.489 1.00 0.41 H new ATOM 0 HG2 LYS A 22 -29.343 32.809 20.447 1.00 0.52 H new ATOM 0 HG3 LYS A 22 -29.207 31.062 20.469 1.00 0.52 H new ATOM 0 HD2 LYS A 22 -26.671 32.728 20.390 1.00 0.55 H new ATOM 0 HD3 LYS A 22 -27.526 32.563 21.911 1.00 0.55 H new ATOM 0 HE2 LYS A 22 -26.011 30.701 21.939 1.00 0.63 H new ATOM 0 HE3 LYS A 22 -27.510 29.967 21.407 1.00 0.63 H new ATOM 0 HZ1 LYS A 22 -25.327 29.692 19.985 1.00 0.64 H new ATOM 0 HZ2 LYS A 22 -26.821 29.908 19.206 1.00 0.64 H new ATOM 0 HZ3 LYS A 22 -25.755 31.219 19.377 1.00 0.64 H new ATOM 347 N THR A 23 -31.465 33.628 17.307 1.00 0.45 N ATOM 348 CA THR A 23 -32.959 33.533 17.385 1.00 0.53 C ATOM 349 C THR A 23 -33.567 33.213 16.009 1.00 0.49 C ATOM 350 O THR A 23 -34.739 33.446 15.773 1.00 0.56 O ATOM 351 CB THR A 23 -33.409 34.914 17.868 1.00 0.60 C ATOM 352 OG1 THR A 23 -34.793 34.875 18.198 1.00 0.79 O ATOM 353 CG2 THR A 23 -33.174 35.957 16.772 1.00 0.66 C ATOM 0 H THR A 23 -31.111 34.251 16.581 1.00 0.45 H new ATOM 0 HA THR A 23 -33.283 32.734 18.051 1.00 0.53 H new ATOM 0 HB THR A 23 -32.830 35.188 18.750 1.00 0.60 H new ATOM 0 HG1 THR A 23 -35.278 34.369 17.513 1.00 0.79 H new ATOM 0 HG21 THR A 23 -33.498 36.936 17.126 1.00 0.66 H new ATOM 0 HG22 THR A 23 -32.113 35.993 16.525 1.00 0.66 H new ATOM 0 HG23 THR A 23 -33.744 35.686 15.883 1.00 0.66 H new ATOM 361 N CYS A 24 -32.785 32.681 15.104 1.00 0.41 N ATOM 362 CA CYS A 24 -33.321 32.348 13.746 1.00 0.42 C ATOM 363 C CYS A 24 -33.591 30.843 13.627 1.00 0.45 C ATOM 364 O CYS A 24 -34.648 30.427 13.194 1.00 0.55 O ATOM 365 CB CYS A 24 -32.223 32.772 12.770 1.00 0.39 C ATOM 366 SG CYS A 24 -32.102 34.579 12.747 1.00 0.51 S ATOM 0 H CYS A 24 -31.799 32.462 15.245 1.00 0.41 H new ATOM 0 HA CYS A 24 -34.266 32.854 13.546 1.00 0.42 H new ATOM 0 HB2 CYS A 24 -31.269 32.337 13.067 1.00 0.39 H new ATOM 0 HB3 CYS A 24 -32.446 32.399 11.770 1.00 0.39 H new ATOM 0 HG CYS A 24 -31.167 34.941 11.919 1.00 0.51 H new ATOM 372 N LEU A 25 -32.640 30.028 14.004 1.00 0.41 N ATOM 373 CA LEU A 25 -32.830 28.551 13.913 1.00 0.48 C ATOM 374 C LEU A 25 -33.254 27.982 15.273 1.00 0.53 C ATOM 375 O LEU A 25 -34.423 27.954 15.605 1.00 0.62 O ATOM 376 CB LEU A 25 -31.464 28.002 13.499 1.00 0.44 C ATOM 377 CG LEU A 25 -31.255 28.212 11.999 1.00 0.45 C ATOM 378 CD1 LEU A 25 -30.047 29.122 11.770 1.00 0.42 C ATOM 379 CD2 LEU A 25 -31.006 26.861 11.332 1.00 0.58 C ATOM 0 H LEU A 25 -31.736 30.324 14.373 1.00 0.41 H new ATOM 0 HA LEU A 25 -33.611 28.278 13.203 1.00 0.48 H new ATOM 0 HB2 LEU A 25 -30.675 28.504 14.059 1.00 0.44 H new ATOM 0 HB3 LEU A 25 -31.400 26.941 13.739 1.00 0.44 H new ATOM 0 HG LEU A 25 -32.143 28.677 11.570 1.00 0.45 H new ATOM 0 HD11 LEU A 25 -29.900 29.270 10.700 1.00 0.42 H new ATOM 0 HD12 LEU A 25 -30.221 30.085 12.249 1.00 0.42 H new ATOM 0 HD13 LEU A 25 -29.157 28.660 12.198 1.00 0.42 H new ATOM 0 HD21 LEU A 25 -30.856 27.006 10.262 1.00 0.58 H new ATOM 0 HD22 LEU A 25 -30.117 26.400 11.764 1.00 0.58 H new ATOM 0 HD23 LEU A 25 -31.866 26.211 11.494 1.00 0.58 H new ATOM 391 N LYS A 26 -32.308 27.528 16.059 1.00 0.50 N ATOM 392 CA LYS A 26 -32.645 26.956 17.395 1.00 0.57 C ATOM 393 C LYS A 26 -31.617 27.408 18.443 1.00 0.52 C ATOM 394 O LYS A 26 -31.852 28.341 19.187 1.00 0.56 O ATOM 395 CB LYS A 26 -32.598 25.437 17.194 1.00 0.64 C ATOM 396 CG LYS A 26 -33.925 24.952 16.608 1.00 0.73 C ATOM 397 CD LYS A 26 -34.696 24.159 17.667 1.00 0.77 C ATOM 398 CE LYS A 26 -35.502 25.122 18.546 1.00 1.01 C ATOM 399 NZ LYS A 26 -35.150 24.754 19.948 1.00 1.17 N ATOM 0 H LYS A 26 -31.314 27.530 15.830 1.00 0.50 H new ATOM 0 HA LYS A 26 -33.619 27.285 17.757 1.00 0.57 H new ATOM 0 HB2 LYS A 26 -31.777 25.174 16.527 1.00 0.64 H new ATOM 0 HB3 LYS A 26 -32.407 24.941 18.145 1.00 0.64 H new ATOM 0 HG2 LYS A 26 -34.518 25.803 16.273 1.00 0.73 H new ATOM 0 HG3 LYS A 26 -33.741 24.327 15.734 1.00 0.73 H new ATOM 0 HD2 LYS A 26 -35.364 23.445 17.186 1.00 0.77 H new ATOM 0 HD3 LYS A 26 -34.003 23.584 18.281 1.00 0.77 H new ATOM 0 HE2 LYS A 26 -35.244 26.160 18.334 1.00 1.01 H new ATOM 0 HE3 LYS A 26 -36.572 25.017 18.368 1.00 1.01 H new ATOM 0 HZ1 LYS A 26 -35.739 25.301 20.609 1.00 1.17 H new ATOM 0 HZ2 LYS A 26 -35.319 23.738 20.093 1.00 1.17 H new ATOM 0 HZ3 LYS A 26 -34.147 24.966 20.121 1.00 1.17 H new ATOM 413 N GLU A 27 -30.483 26.756 18.502 1.00 0.50 N ATOM 414 CA GLU A 27 -29.433 27.142 19.493 1.00 0.49 C ATOM 415 C GLU A 27 -28.133 27.499 18.759 1.00 0.40 C ATOM 416 O GLU A 27 -27.708 28.640 18.754 1.00 0.40 O ATOM 417 CB GLU A 27 -29.241 25.901 20.371 1.00 0.56 C ATOM 418 CG GLU A 27 -30.471 25.709 21.272 1.00 0.66 C ATOM 419 CD GLU A 27 -31.521 24.854 20.554 1.00 0.80 C ATOM 420 OE1 GLU A 27 -31.171 23.790 20.070 1.00 1.05 O ATOM 421 OE2 GLU A 27 -32.663 25.279 20.500 1.00 1.49 O ATOM 0 H GLU A 27 -30.238 25.968 17.902 1.00 0.50 H new ATOM 0 HA GLU A 27 -29.714 28.013 20.085 1.00 0.49 H new ATOM 0 HB2 GLU A 27 -29.095 25.020 19.746 1.00 0.56 H new ATOM 0 HB3 GLU A 27 -28.345 26.011 20.981 1.00 0.56 H new ATOM 0 HG2 GLU A 27 -30.176 25.229 22.205 1.00 0.66 H new ATOM 0 HG3 GLU A 27 -30.896 26.678 21.532 1.00 0.66 H new ATOM 428 N GLU A 28 -27.507 26.530 18.133 1.00 0.39 N ATOM 429 CA GLU A 28 -26.238 26.795 17.385 1.00 0.36 C ATOM 430 C GLU A 28 -26.294 26.112 16.007 1.00 0.36 C ATOM 431 O GLU A 28 -25.465 25.282 15.682 1.00 0.49 O ATOM 432 CB GLU A 28 -25.128 26.179 18.248 1.00 0.43 C ATOM 433 CG GLU A 28 -24.897 27.032 19.506 1.00 0.50 C ATOM 434 CD GLU A 28 -23.675 27.940 19.311 1.00 0.48 C ATOM 435 OE1 GLU A 28 -22.634 27.435 18.924 1.00 0.76 O ATOM 436 OE2 GLU A 28 -23.803 29.127 19.562 1.00 0.65 O ATOM 0 H GLU A 28 -27.824 25.561 18.109 1.00 0.39 H new ATOM 0 HA GLU A 28 -26.070 27.858 17.212 1.00 0.36 H new ATOM 0 HB2 GLU A 28 -25.401 25.163 18.534 1.00 0.43 H new ATOM 0 HB3 GLU A 28 -24.205 26.111 17.672 1.00 0.43 H new ATOM 0 HG2 GLU A 28 -25.780 27.637 19.712 1.00 0.50 H new ATOM 0 HG3 GLU A 28 -24.745 26.385 20.370 1.00 0.50 H new