USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 108 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 11 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=-0.013) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00869 X(o=-0.0087,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.902 2.949 4.134 1.00 0.00 N ATOM 145 CA ILE A 9 -2.436 1.944 3.194 1.00 0.00 C ATOM 146 C ILE A 9 -1.435 1.024 3.893 1.00 0.00 C ATOM 147 O ILE A 9 -0.814 0.175 3.254 1.00 0.00 O ATOM 148 CB ILE A 9 -1.883 2.607 1.931 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.010 3.208 1.088 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.027 1.627 1.126 1.00 0.00 C ATOM 151 CD1 ILE A 9 -3.685 2.136 0.231 1.00 0.00 C ATOM 0 HA ILE A 9 -3.266 1.320 2.862 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.234 3.428 2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.748 3.675 1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.610 3.993 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.647 2.124 0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.190 1.288 1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.633 0.770 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.482 2.590 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.950 1.688 -0.437 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.105 1.365 0.877 1.00 0.00 H new ATOM 163 N VAL A 10 -1.308 1.221 5.197 1.00 0.00 N ATOM 164 CA VAL A 10 -0.393 0.418 5.990 1.00 0.00 C ATOM 165 C VAL A 10 -1.056 -0.917 6.332 1.00 0.00 C ATOM 166 O VAL A 10 -0.462 -1.977 6.140 1.00 0.00 O ATOM 167 CB VAL A 10 0.050 1.200 7.229 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.790 0.293 8.215 1.00 0.00 C ATOM 169 CG2 VAL A 10 0.910 2.403 6.840 1.00 0.00 C ATOM 0 H VAL A 10 -1.824 1.925 5.724 1.00 0.00 H new ATOM 0 HA VAL A 10 0.510 0.196 5.421 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.845 1.575 7.725 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.094 0.874 9.086 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.131 -0.516 8.530 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.673 -0.125 7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.211 2.941 7.739 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.797 2.059 6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.335 3.068 6.195 1.00 0.00 H new ATOM 179 N HIS A 11 -2.280 -0.822 6.833 1.00 0.00 N ATOM 180 CA HIS A 11 -3.031 -2.010 7.203 1.00 0.00 C ATOM 181 C HIS A 11 -3.385 -2.806 5.946 1.00 0.00 C ATOM 182 O HIS A 11 -3.455 -4.033 5.982 1.00 0.00 O ATOM 183 CB HIS A 11 -4.259 -1.638 8.036 1.00 0.00 C ATOM 184 CG HIS A 11 -3.959 -0.720 9.197 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.016 -1.020 10.165 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.486 0.492 9.534 1.00 0.00 C ATOM 187 CE1 HIS A 11 -2.986 -0.026 11.041 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.898 0.910 10.648 1.00 0.00 N ATOM 0 H HIS A 11 -2.770 0.059 6.991 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.416 -2.651 7.835 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.993 -1.159 7.388 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.717 -2.551 8.417 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.252 1.022 8.987 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.351 0.033 11.913 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.095 1.787 11.131 1.00 0.00 H new ATOM 196 N VAL A 12 -3.601 -2.074 4.863 1.00 0.00 N ATOM 197 CA VAL A 12 -3.947 -2.695 3.595 1.00 0.00 C ATOM 198 C VAL A 12 -2.731 -3.447 3.052 1.00 0.00 C ATOM 199 O VAL A 12 -2.748 -4.672 2.949 1.00 0.00 O ATOM 200 CB VAL A 12 -4.482 -1.641 2.625 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.201 -2.298 1.444 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.398 -0.649 3.342 1.00 0.00 C ATOM 0 H VAL A 12 -3.543 -1.056 4.837 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.745 -3.425 3.732 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.631 -1.085 2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.572 -1.527 0.769 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.506 -2.945 0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.038 -2.891 1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.764 0.089 2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.243 -1.183 3.777 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.841 -0.145 4.132 1.00 0.00 H new ATOM 212 N GLY A 13 -1.702 -2.681 2.718 1.00 0.00 N ATOM 213 CA GLY A 13 -0.479 -3.259 2.188 1.00 0.00 C ATOM 214 C GLY A 13 -0.042 -4.471 3.013 1.00 0.00 C ATOM 215 O GLY A 13 0.404 -5.475 2.461 1.00 0.00 O ATOM 0 H GLY A 13 -1.691 -1.665 2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.633 -3.557 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.312 -2.509 2.190 1.00 0.00 H new ATOM 219 N LYS A 14 -0.185 -4.335 4.324 1.00 0.00 N ATOM 220 CA LYS A 14 0.189 -5.407 5.231 1.00 0.00 C ATOM 221 C LYS A 14 -0.758 -6.592 5.033 1.00 0.00 C ATOM 222 O LYS A 14 -0.340 -7.747 5.119 1.00 0.00 O ATOM 223 CB LYS A 14 0.240 -4.895 6.672 1.00 0.00 C ATOM 224 CG LYS A 14 1.573 -4.202 6.961 1.00 0.00 C ATOM 225 CD LYS A 14 1.447 -3.241 8.145 1.00 0.00 C ATOM 226 CE LYS A 14 2.761 -2.496 8.389 1.00 0.00 C ATOM 227 NZ LYS A 14 3.653 -3.291 9.263 1.00 0.00 N ATOM 0 H LYS A 14 -0.554 -3.500 4.779 1.00 0.00 H new ATOM 0 HA LYS A 14 1.195 -5.762 5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.581 -4.198 6.843 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.101 -5.727 7.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.337 -4.950 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.901 -3.655 6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.649 -2.524 7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.168 -3.796 9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.256 -2.298 7.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.558 -1.529 8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.540 -2.771 9.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.185 -3.458 10.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.861 -4.203 8.809 1.00 0.00 H new ATOM 240 N THR A 15 -2.015 -6.267 4.772 1.00 0.00 N ATOM 241 CA THR A 15 -3.025 -7.290 4.561 1.00 0.00 C ATOM 242 C THR A 15 -2.626 -8.200 3.397 1.00 0.00 C ATOM 243 O THR A 15 -2.478 -9.408 3.572 1.00 0.00 O ATOM 244 CB THR A 15 -4.370 -6.591 4.352 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.289 -7.371 5.114 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.878 -6.715 2.914 1.00 0.00 C ATOM 0 H THR A 15 -2.358 -5.309 4.702 1.00 0.00 H new ATOM 0 HA THR A 15 -3.114 -7.944 5.429 1.00 0.00 H new ATOM 0 HB THR A 15 -4.275 -5.537 4.613 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.187 -6.987 5.036 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.835 -6.202 2.821 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.156 -6.264 2.233 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.005 -7.768 2.662 1.00 0.00 H new ATOM 254 N ILE A 16 -2.464 -7.585 2.235 1.00 0.00 N ATOM 255 CA ILE A 16 -2.086 -8.325 1.043 1.00 0.00 C ATOM 256 C ILE A 16 -0.868 -9.196 1.354 1.00 0.00 C ATOM 257 O ILE A 16 -0.910 -10.413 1.177 1.00 0.00 O ATOM 258 CB ILE A 16 -1.876 -7.371 -0.135 1.00 0.00 C ATOM 259 CG1 ILE A 16 -3.008 -6.346 -0.221 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.702 -8.146 -1.443 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.579 -5.003 0.374 1.00 0.00 C ATOM 0 H ILE A 16 -2.588 -6.582 2.093 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.889 -8.997 0.740 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.954 -6.816 0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.301 -6.209 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.883 -6.720 0.310 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.554 -7.445 -2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.835 -8.801 -1.365 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.593 -8.745 -1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.402 -4.293 0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.310 -5.139 1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.719 -4.620 -0.175 1.00 0.00 H new ATOM 273 N HIS A 17 0.188 -8.540 1.812 1.00 0.00 N ATOM 274 CA HIS A 17 1.415 -9.240 2.150 1.00 0.00 C ATOM 275 C HIS A 17 1.119 -10.327 3.185 1.00 0.00 C ATOM 276 O HIS A 17 1.914 -11.246 3.371 1.00 0.00 O ATOM 277 CB HIS A 17 2.492 -8.257 2.614 1.00 0.00 C ATOM 278 CG HIS A 17 2.815 -7.179 1.608 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.311 -5.938 1.971 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.708 -7.168 0.248 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.491 -5.222 0.871 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.115 -5.985 -0.196 1.00 0.00 N ATOM 0 H HIS A 17 0.219 -7.531 1.957 1.00 0.00 H new ATOM 0 HA HIS A 17 1.812 -9.732 1.262 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.165 -7.787 3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.402 -8.812 2.841 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.352 -7.984 -0.364 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.869 -4.211 0.827 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.142 -5.694 -1.173 1.00 0.00 H new ATOM 290 N ARG A 18 -0.030 -10.186 3.831 1.00 0.00 N ATOM 291 CA ARG A 18 -0.442 -11.144 4.842 1.00 0.00 C ATOM 292 C ARG A 18 -1.100 -12.359 4.185 1.00 0.00 C ATOM 293 O ARG A 18 -1.098 -13.452 4.750 1.00 0.00 O ATOM 294 CB ARG A 18 -1.423 -10.513 5.832 1.00 0.00 C ATOM 295 CG ARG A 18 -0.893 -10.604 7.264 1.00 0.00 C ATOM 296 CD ARG A 18 -1.881 -9.984 8.255 1.00 0.00 C ATOM 297 NE ARG A 18 -1.742 -10.631 9.579 1.00 0.00 N ATOM 298 CZ ARG A 18 -2.564 -10.399 10.624 1.00 0.00 C ATOM 299 NH1 ARG A 18 -3.592 -9.531 10.508 1.00 0.00 N ATOM 300 NH2 ARG A 18 -2.347 -11.032 11.762 1.00 0.00 N ATOM 0 H ARG A 18 -0.688 -9.423 3.673 1.00 0.00 H new ATOM 0 HA ARG A 18 0.450 -11.459 5.384 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.590 -9.469 5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.387 -11.017 5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.717 -11.648 7.525 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.067 -10.092 7.334 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.697 -8.913 8.343 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.900 -10.103 7.888 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.977 -11.293 9.710 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.752 -9.045 9.626 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.209 -9.361 11.303 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.567 -11.685 11.842 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.959 -10.868 12.561 1.00 0.00 H new ATOM 313 N LEU A 19 -1.648 -12.127 3.002 1.00 0.00 N ATOM 314 CA LEU A 19 -2.310 -13.189 2.262 1.00 0.00 C ATOM 315 C LEU A 19 -1.541 -13.457 0.967 1.00 0.00 C ATOM 316 O LEU A 19 -1.977 -14.253 0.136 1.00 0.00 O ATOM 317 CB LEU A 19 -3.785 -12.851 2.043 1.00 0.00 C ATOM 318 CG LEU A 19 -4.795 -13.771 2.732 1.00 0.00 C ATOM 319 CD1 LEU A 19 -4.696 -15.198 2.187 1.00 0.00 C ATOM 320 CD2 LEU A 19 -4.629 -13.726 4.252 1.00 0.00 C ATOM 0 H LEU A 19 -1.648 -11.219 2.537 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.302 -14.116 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.958 -11.832 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.985 -12.863 0.972 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.798 -13.408 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.424 -15.832 2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.901 -15.194 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.693 -15.586 2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.359 -14.389 4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.623 -14.050 4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.787 -12.707 4.605 1.00 0.00 H new ATOM 332 N VAL A 20 -0.411 -12.777 0.835 1.00 0.00 N ATOM 333 CA VAL A 20 0.422 -12.933 -0.344 1.00 0.00 C ATOM 334 C VAL A 20 0.681 -14.420 -0.589 1.00 0.00 C ATOM 335 O VAL A 20 0.392 -14.936 -1.668 1.00 0.00 O ATOM 336 CB VAL A 20 1.710 -12.120 -0.186 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.431 -12.483 1.113 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.628 -12.307 -1.396 1.00 0.00 C ATOM 0 H VAL A 20 -0.054 -12.117 1.526 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.088 -12.543 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 20 1.438 -11.066 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.342 -11.892 1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.779 -12.274 1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.686 -13.543 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.535 -11.719 -1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.890 -13.360 -1.495 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.114 -11.975 -2.298 1.00 0.00 H new