USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 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 17 HIS : no HD1:sc= -4.21! C(o=-4.2!,f=-1.9!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -2.28! K(o=-2.3!,f=-0.97) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.48! USER MOD ----------------------------------------------------------------- ATOM 189 N HIS A 11 -1.468 1.821 5.656 1.00 0.00 N ATOM 190 CA HIS A 11 -1.820 0.737 6.613 1.00 0.00 C ATOM 191 C HIS A 11 -2.391 -0.453 5.855 1.00 0.00 C ATOM 192 O HIS A 11 -1.777 -1.498 5.770 1.00 0.00 O ATOM 193 CB HIS A 11 -2.874 1.351 7.537 1.00 0.00 C ATOM 194 CG HIS A 11 -3.337 0.323 8.534 1.00 0.00 C ATOM 195 ND1 HIS A 11 -3.492 0.618 9.880 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.689 -0.997 8.396 1.00 0.00 C ATOM 197 CE1 HIS A 11 -3.921 -0.501 10.493 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.057 -1.515 9.634 1.00 0.00 N ATOM 0 HA HIS A 11 -0.958 0.375 7.173 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.457 2.214 8.057 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.720 1.710 6.951 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.681 -1.549 7.468 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.130 -0.571 11.550 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.365 -2.465 9.841 1.00 0.00 H new ATOM 206 N VAL A 12 -3.555 -0.309 5.294 1.00 0.00 N ATOM 207 CA VAL A 12 -4.135 -1.450 4.540 1.00 0.00 C ATOM 208 C VAL A 12 -3.121 -1.956 3.522 1.00 0.00 C ATOM 209 O VAL A 12 -3.194 -3.084 3.077 1.00 0.00 O ATOM 210 CB VAL A 12 -5.393 -0.935 3.848 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.555 -1.016 4.831 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.200 0.516 3.390 1.00 0.00 C ATOM 0 H VAL A 12 -4.124 0.537 5.323 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.384 -2.281 5.200 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.600 -1.545 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.463 -0.651 4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.699 -2.051 5.140 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.335 -0.404 5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.108 0.866 2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.989 1.145 4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.365 0.569 2.691 1.00 0.00 H new ATOM 222 N GLY A 13 -2.154 -1.144 3.170 1.00 0.00 N ATOM 223 CA GLY A 13 -1.117 -1.618 2.208 1.00 0.00 C ATOM 224 C GLY A 13 -0.699 -3.009 2.665 1.00 0.00 C ATOM 225 O GLY A 13 -0.527 -3.920 1.880 1.00 0.00 O ATOM 0 H GLY A 13 -2.040 -0.187 3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.515 -1.647 1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.262 -0.942 2.196 1.00 0.00 H new ATOM 229 N LYS A 14 -0.592 -3.180 3.954 1.00 0.00 N ATOM 230 CA LYS A 14 -0.249 -4.517 4.504 1.00 0.00 C ATOM 231 C LYS A 14 -1.520 -5.363 4.531 1.00 0.00 C ATOM 232 O LYS A 14 -1.489 -6.561 4.329 1.00 0.00 O ATOM 233 CB LYS A 14 0.261 -4.255 5.920 1.00 0.00 C ATOM 234 CG LYS A 14 1.652 -3.624 5.854 1.00 0.00 C ATOM 235 CD LYS A 14 1.643 -2.291 6.604 1.00 0.00 C ATOM 236 CE LYS A 14 1.205 -1.172 5.656 1.00 0.00 C ATOM 237 NZ LYS A 14 2.186 -0.074 5.879 1.00 0.00 N ATOM 0 H LYS A 14 -0.728 -2.447 4.650 1.00 0.00 H new ATOM 0 HA LYS A 14 0.499 -5.048 3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.425 -3.593 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.300 -5.188 6.482 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.389 -4.296 6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.943 -3.467 4.815 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.965 -2.346 7.456 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.636 -2.078 7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.216 -1.506 4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.189 -0.844 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.952 0.731 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.149 0.228 6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.143 -0.413 5.656 1.00 0.00 H new ATOM 251 N THR A 15 -2.648 -4.740 4.763 1.00 0.00 N ATOM 252 CA THR A 15 -3.925 -5.506 4.780 1.00 0.00 C ATOM 253 C THR A 15 -4.069 -6.286 3.472 1.00 0.00 C ATOM 254 O THR A 15 -3.933 -7.492 3.436 1.00 0.00 O ATOM 255 CB THR A 15 -5.037 -4.467 4.894 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.066 -3.947 6.216 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.373 -5.137 4.576 1.00 0.00 C ATOM 0 H THR A 15 -2.737 -3.739 4.940 1.00 0.00 H new ATOM 0 HA THR A 15 -3.961 -6.219 5.604 1.00 0.00 H new ATOM 0 HB THR A 15 -4.857 -3.652 4.193 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.982 -3.683 6.444 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.176 -4.404 4.654 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.346 -5.539 3.563 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.551 -5.947 5.283 1.00 0.00 H new ATOM 265 N ILE A 16 -4.342 -5.598 2.394 1.00 0.00 N ATOM 266 CA ILE A 16 -4.489 -6.292 1.085 1.00 0.00 C ATOM 267 C ILE A 16 -3.323 -7.258 0.882 1.00 0.00 C ATOM 268 O ILE A 16 -3.432 -8.239 0.174 1.00 0.00 O ATOM 269 CB ILE A 16 -4.463 -5.179 0.039 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.069 -4.552 0.000 1.00 0.00 C ATOM 271 CG2 ILE A 16 -5.492 -4.109 0.409 1.00 0.00 C ATOM 272 CD1 ILE A 16 -2.407 -4.861 -1.344 1.00 0.00 C ATOM 0 H ILE A 16 -4.469 -4.586 2.366 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.406 -6.878 1.021 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.704 -5.593 -0.940 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.140 -3.474 0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.460 -4.943 0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.474 -3.314 -0.337 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.486 -4.555 0.440 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.250 -3.694 1.387 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.413 -4.414 -1.371 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.323 -5.941 -1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.013 -4.449 -2.151 1.00 0.00 H new ATOM 284 N HIS A 17 -2.211 -6.998 1.514 1.00 0.00 N ATOM 285 CA HIS A 17 -1.051 -7.914 1.370 1.00 0.00 C ATOM 286 C HIS A 17 -1.276 -9.133 2.250 1.00 0.00 C ATOM 287 O HIS A 17 -0.919 -10.240 1.901 1.00 0.00 O ATOM 288 CB HIS A 17 0.163 -7.120 1.852 1.00 0.00 C ATOM 289 CG HIS A 17 1.347 -8.042 1.950 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.567 -7.743 1.366 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.511 -9.264 2.558 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.405 -8.761 1.632 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.812 -9.715 2.357 1.00 0.00 N ATOM 0 H HIS A 17 -2.059 -6.193 2.121 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.912 -8.260 0.346 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.378 -6.305 1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.044 -6.669 2.823 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.747 -9.793 3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.432 -8.803 1.300 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.224 -10.586 2.691 1.00 0.00 H new ATOM 301 N ARG A 18 -1.871 -8.943 3.393 1.00 0.00 N ATOM 302 CA ARG A 18 -2.119 -10.104 4.283 1.00 0.00 C ATOM 303 C ARG A 18 -3.112 -11.055 3.619 1.00 0.00 C ATOM 304 O ARG A 18 -3.241 -12.201 3.999 1.00 0.00 O ATOM 305 CB ARG A 18 -2.712 -9.516 5.557 1.00 0.00 C ATOM 306 CG ARG A 18 -2.969 -10.649 6.545 1.00 0.00 C ATOM 307 CD ARG A 18 -4.291 -11.335 6.196 1.00 0.00 C ATOM 308 NE ARG A 18 -5.119 -11.212 7.429 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.189 -11.944 7.577 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.230 -13.152 7.083 1.00 0.00 N ATOM 311 NH2 ARG A 18 -7.220 -11.469 8.223 1.00 0.00 N ATOM 0 H ARG A 18 -2.193 -8.042 3.745 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.212 -10.672 4.489 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.029 -8.785 5.990 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.641 -8.991 5.334 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.152 -11.370 6.510 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.006 -10.258 7.562 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.774 -10.854 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.136 -12.380 5.926 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.848 -10.554 8.159 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.425 -13.525 6.580 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.067 -13.723 7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.188 -10.526 8.611 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.057 -12.041 8.339 1.00 0.00 H new ATOM 325 N LEU A 19 -3.815 -10.585 2.627 1.00 0.00 N ATOM 326 CA LEU A 19 -4.799 -11.461 1.937 1.00 0.00 C ATOM 327 C LEU A 19 -4.098 -12.315 0.887 1.00 0.00 C ATOM 328 O LEU A 19 -4.129 -13.530 0.936 1.00 0.00 O ATOM 329 CB LEU A 19 -5.784 -10.499 1.286 1.00 0.00 C ATOM 330 CG LEU A 19 -7.046 -10.414 2.140 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.344 -8.950 2.462 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.220 -11.019 1.368 1.00 0.00 C ATOM 0 H LEU A 19 -3.750 -9.633 2.265 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.295 -12.151 2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.333 -9.512 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.033 -10.840 0.281 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.899 -10.965 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.245 -8.888 3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.505 -8.520 3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.494 -8.397 1.535 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.124 -10.960 1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.369 -10.466 0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.005 -12.062 1.138 1.00 0.00 H new ATOM 344 N VAL A 20 -3.461 -11.686 -0.055 1.00 0.00 N ATOM 345 CA VAL A 20 -2.740 -12.460 -1.115 1.00 0.00 C ATOM 346 C VAL A 20 -1.993 -13.611 -0.456 1.00 0.00 C ATOM 347 O VAL A 20 -1.916 -14.708 -0.974 1.00 0.00 O ATOM 348 CB VAL A 20 -1.734 -11.486 -1.768 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.307 -10.079 -1.790 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.423 -11.461 -0.971 1.00 0.00 C ATOM 0 H VAL A 20 -3.404 -10.671 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.425 -12.866 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.543 -11.828 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.589 -9.401 -2.252 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.234 -10.073 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.509 -9.753 -0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.276 -10.771 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.624 -11.134 0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.011 -12.461 -0.953 1.00 0.00 H new ATOM 360 N THR A 21 -1.431 -13.348 0.688 1.00 0.00 N ATOM 361 CA THR A 21 -0.670 -14.398 1.397 1.00 0.00 C ATOM 362 C THR A 21 -1.620 -15.286 2.199 1.00 0.00 C ATOM 363 O THR A 21 -1.693 -16.482 1.997 1.00 0.00 O ATOM 364 CB THR A 21 0.276 -13.637 2.327 1.00 0.00 C ATOM 365 OG1 THR A 21 1.080 -12.751 1.561 1.00 0.00 O ATOM 366 CG2 THR A 21 1.173 -14.626 3.072 1.00 0.00 C ATOM 0 H THR A 21 -1.469 -12.445 1.161 1.00 0.00 H new ATOM 0 HA THR A 21 -0.129 -15.053 0.714 1.00 0.00 H new ATOM 0 HB THR A 21 -0.308 -13.067 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.685 -12.261 2.156 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.846 -14.080 3.734 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.556 -15.304 3.661 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.758 -15.200 2.353 1.00 0.00 H new ATOM 374 N GLY A 22 -2.351 -14.704 3.107 1.00 0.00 N ATOM 375 CA GLY A 22 -3.304 -15.504 3.929 1.00 0.00 C ATOM 376 C GLY A 22 -4.735 -15.229 3.462 1.00 0.00 C ATOM 377 O GLY A 22 -5.102 -14.068 3.393 1.00 0.00 O ATOM 378 OXT GLY A 22 -5.440 -16.186 3.183 1.00 0.00 O ATOM 0 H GLY A 22 -2.331 -13.706 3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.078 -16.566 3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.198 -15.246 4.983 1.00 0.00 H new