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 X(o=0,f=0) 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 X(o=0,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.954 2.993 4.203 1.00 0.00 N ATOM 145 CA ILE A 9 -2.515 1.982 3.256 1.00 0.00 C ATOM 146 C ILE A 9 -1.530 1.036 3.946 1.00 0.00 C ATOM 147 O ILE A 9 -0.936 0.174 3.300 1.00 0.00 O ATOM 148 CB ILE A 9 -1.955 2.638 1.993 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.081 3.203 1.124 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.065 1.666 1.217 1.00 0.00 C ATOM 151 CD1 ILE A 9 -3.978 2.084 0.595 1.00 0.00 C ATOM 0 HA ILE A 9 -3.360 1.378 2.926 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.328 3.477 2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.676 3.907 1.706 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.656 3.759 0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.680 2.159 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.232 1.354 1.847 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.648 0.792 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.770 2.512 -0.019 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.384 1.395 -0.006 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.420 1.545 1.433 1.00 0.00 H new ATOM 163 N VAL A 10 -1.388 1.229 5.250 1.00 0.00 N ATOM 164 CA VAL A 10 -0.485 0.404 6.034 1.00 0.00 C ATOM 165 C VAL A 10 -1.159 -0.937 6.334 1.00 0.00 C ATOM 166 O VAL A 10 -0.547 -1.992 6.174 1.00 0.00 O ATOM 167 CB VAL A 10 -0.055 1.153 7.296 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.463 0.183 8.360 1.00 0.00 C ATOM 169 CG2 VAL A 10 0.992 2.221 6.970 1.00 0.00 C ATOM 0 H VAL A 10 -1.883 1.944 5.782 1.00 0.00 H new ATOM 0 HA VAL A 10 0.425 0.192 5.473 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.932 1.657 7.702 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.762 0.742 9.247 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.325 -0.522 8.624 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.322 -0.362 7.968 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.281 2.739 7.885 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.869 1.748 6.529 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.573 2.938 6.264 1.00 0.00 H new ATOM 179 N HIS A 11 -2.408 -0.852 6.766 1.00 0.00 N ATOM 180 CA HIS A 11 -3.170 -2.045 7.090 1.00 0.00 C ATOM 181 C HIS A 11 -3.452 -2.838 5.813 1.00 0.00 C ATOM 182 O HIS A 11 -3.537 -4.065 5.845 1.00 0.00 O ATOM 183 CB HIS A 11 -4.445 -1.684 7.856 1.00 0.00 C ATOM 184 CG HIS A 11 -4.209 -0.799 9.057 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.331 -1.132 10.074 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.747 0.409 9.392 1.00 0.00 C ATOM 187 CE1 HIS A 11 -3.347 -0.161 10.974 1.00 0.00 C ATOM 188 NE2 HIS A 11 -4.225 0.793 10.550 1.00 0.00 N ATOM 0 H HIS A 11 -2.911 0.025 6.899 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.585 -2.684 7.752 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.135 -1.182 7.177 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.932 -2.602 8.184 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.474 0.959 8.813 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.767 -0.130 11.884 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.444 1.659 11.042 1.00 0.00 H new ATOM 196 N VAL A 12 -3.586 -2.105 4.717 1.00 0.00 N ATOM 197 CA VAL A 12 -3.855 -2.725 3.431 1.00 0.00 C ATOM 198 C VAL A 12 -2.618 -3.500 2.973 1.00 0.00 C ATOM 199 O VAL A 12 -2.649 -4.725 2.880 1.00 0.00 O ATOM 200 CB VAL A 12 -4.303 -1.665 2.423 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.957 -2.311 1.200 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.244 -0.650 3.075 1.00 0.00 C ATOM 0 H VAL A 12 -3.513 -1.088 4.693 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.673 -3.440 3.516 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.415 -1.130 2.085 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.266 -1.535 0.500 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.242 -2.975 0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.829 -2.884 1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.547 0.092 2.336 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.126 -1.164 3.456 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.730 -0.154 3.898 1.00 0.00 H new ATOM 212 N GLY A 13 -1.559 -2.752 2.701 1.00 0.00 N ATOM 213 CA GLY A 13 -0.313 -3.353 2.256 1.00 0.00 C ATOM 214 C GLY A 13 0.059 -4.553 3.129 1.00 0.00 C ATOM 215 O GLY A 13 0.526 -5.573 2.623 1.00 0.00 O ATOM 0 H GLY A 13 -1.538 -1.735 2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.408 -3.670 1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.485 -2.612 2.291 1.00 0.00 H new ATOM 219 N LYS A 14 -0.162 -4.393 4.425 1.00 0.00 N ATOM 220 CA LYS A 14 0.144 -5.450 5.373 1.00 0.00 C ATOM 221 C LYS A 14 -0.792 -6.636 5.129 1.00 0.00 C ATOM 222 O LYS A 14 -0.391 -7.789 5.279 1.00 0.00 O ATOM 223 CB LYS A 14 0.098 -4.915 6.806 1.00 0.00 C ATOM 224 CG LYS A 14 1.432 -4.278 7.197 1.00 0.00 C ATOM 225 CD LYS A 14 1.245 -3.263 8.326 1.00 0.00 C ATOM 226 CE LYS A 14 2.596 -2.757 8.839 1.00 0.00 C ATOM 227 NZ LYS A 14 2.557 -2.575 10.307 1.00 0.00 N ATOM 0 H LYS A 14 -0.550 -3.546 4.841 1.00 0.00 H new ATOM 0 HA LYS A 14 1.162 -5.811 5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.701 -4.179 6.898 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.136 -5.727 7.494 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.131 -5.053 7.512 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.872 -3.786 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.650 -2.423 7.969 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.690 -3.722 9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.381 -3.466 8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.845 -1.812 8.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.481 -2.231 10.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.822 -1.881 10.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.341 -3.484 10.764 1.00 0.00 H new ATOM 240 N THR A 15 -2.021 -6.311 4.756 1.00 0.00 N ATOM 241 CA THR A 15 -3.017 -7.335 4.489 1.00 0.00 C ATOM 242 C THR A 15 -2.548 -8.253 3.359 1.00 0.00 C ATOM 243 O THR A 15 -2.402 -9.458 3.553 1.00 0.00 O ATOM 244 CB THR A 15 -4.346 -6.635 4.193 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.309 -7.403 4.910 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.769 -6.778 2.730 1.00 0.00 C ATOM 0 H THR A 15 -2.350 -5.353 4.632 1.00 0.00 H new ATOM 0 HA THR A 15 -3.160 -7.984 5.353 1.00 0.00 H new ATOM 0 HB THR A 15 -4.264 -5.578 4.445 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.200 -7.018 4.775 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.717 -6.264 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.007 -6.338 2.086 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.884 -7.834 2.486 1.00 0.00 H new ATOM 254 N ILE A 16 -2.326 -7.648 2.201 1.00 0.00 N ATOM 255 CA ILE A 16 -1.877 -8.396 1.040 1.00 0.00 C ATOM 256 C ILE A 16 -0.703 -9.292 1.438 1.00 0.00 C ATOM 257 O ILE A 16 -0.757 -10.508 1.260 1.00 0.00 O ATOM 258 CB ILE A 16 -1.562 -7.447 -0.120 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.672 -6.409 -0.296 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.295 -8.227 -1.409 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.277 -5.072 0.334 1.00 0.00 C ATOM 0 H ILE A 16 -2.449 -6.648 2.043 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.670 -9.051 0.679 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.649 -6.903 0.121 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.878 -6.268 -1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.592 -6.773 0.162 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.074 -7.530 -2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.445 -8.893 -1.262 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.176 -8.815 -1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.083 -4.352 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.095 -5.212 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.371 -4.699 -0.143 1.00 0.00 H new ATOM 273 N HIS A 17 0.332 -8.656 1.968 1.00 0.00 N ATOM 274 CA HIS A 17 1.517 -9.380 2.392 1.00 0.00 C ATOM 275 C HIS A 17 1.129 -10.438 3.429 1.00 0.00 C ATOM 276 O HIS A 17 1.872 -11.390 3.658 1.00 0.00 O ATOM 277 CB HIS A 17 2.590 -8.416 2.902 1.00 0.00 C ATOM 278 CG HIS A 17 3.099 -7.455 1.856 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.469 -6.154 2.148 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.298 -7.619 0.516 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.868 -5.570 1.028 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.762 -6.480 0.017 1.00 0.00 N ATOM 0 H HIS A 17 0.374 -7.647 2.113 1.00 0.00 H new ATOM 0 HA HIS A 17 1.954 -9.900 1.539 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.184 -7.846 3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.429 -8.994 3.288 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.110 -8.523 -0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.216 -4.552 0.932 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.000 -6.313 -0.961 1.00 0.00 H new ATOM 290 N ARG A 18 -0.034 -10.232 4.029 1.00 0.00 N ATOM 291 CA ARG A 18 -0.530 -11.155 5.035 1.00 0.00 C ATOM 292 C ARG A 18 -1.042 -12.437 4.374 1.00 0.00 C ATOM 293 O ARG A 18 -0.977 -13.513 4.967 1.00 0.00 O ATOM 294 CB ARG A 18 -1.660 -10.524 5.853 1.00 0.00 C ATOM 295 CG ARG A 18 -1.429 -10.723 7.352 1.00 0.00 C ATOM 296 CD ARG A 18 -2.351 -9.820 8.173 1.00 0.00 C ATOM 297 NE ARG A 18 -2.690 -10.474 9.457 1.00 0.00 N ATOM 298 CZ ARG A 18 -1.874 -10.502 10.531 1.00 0.00 C ATOM 299 NH1 ARG A 18 -0.662 -9.909 10.487 1.00 0.00 N ATOM 300 NH2 ARG A 18 -2.280 -11.117 11.627 1.00 0.00 N ATOM 0 H ARG A 18 -0.647 -9.439 3.838 1.00 0.00 H new ATOM 0 HA ARG A 18 0.298 -11.393 5.703 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.725 -9.459 5.630 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.613 -10.968 5.566 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.606 -11.766 7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.389 -10.505 7.596 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.864 -8.863 8.361 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.261 -9.609 7.612 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.598 -10.932 9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.357 -9.435 9.637 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.052 -9.935 11.304 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.198 -11.561 11.652 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.676 -11.148 12.448 1.00 0.00 H new ATOM 313 N LEU A 19 -1.539 -12.278 3.157 1.00 0.00 N ATOM 314 CA LEU A 19 -2.062 -13.409 2.409 1.00 0.00 C ATOM 315 C LEU A 19 -1.401 -13.453 1.030 1.00 0.00 C ATOM 316 O LEU A 19 -1.961 -14.008 0.086 1.00 0.00 O ATOM 317 CB LEU A 19 -3.591 -13.357 2.357 1.00 0.00 C ATOM 318 CG LEU A 19 -4.326 -14.457 3.124 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.110 -13.874 4.302 1.00 0.00 C ATOM 320 CD2 LEU A 19 -5.220 -15.275 2.188 1.00 0.00 C ATOM 0 H LEU A 19 -1.591 -11.383 2.670 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.815 -14.344 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.915 -12.392 2.746 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.901 -13.400 1.313 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.584 -15.140 3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.623 -14.677 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.423 -13.372 4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.843 -13.157 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.731 -16.050 2.759 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.958 -14.620 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.609 -15.738 1.413 1.00 0.00 H new ATOM 332 N VAL A 20 -0.218 -12.860 0.958 1.00 0.00 N ATOM 333 CA VAL A 20 0.525 -12.824 -0.290 1.00 0.00 C ATOM 334 C VAL A 20 0.460 -14.199 -0.957 1.00 0.00 C ATOM 335 O VAL A 20 -0.094 -14.340 -2.046 1.00 0.00 O ATOM 336 CB VAL A 20 1.958 -12.351 -0.033 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.521 -12.981 1.243 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.858 -12.649 -1.234 1.00 0.00 C ATOM 0 H VAL A 20 0.244 -12.401 1.743 1.00 0.00 H new ATOM 0 HA VAL A 20 0.079 -12.107 -0.979 1.00 0.00 H new ATOM 0 HB VAL A 20 1.934 -11.270 0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.540 -12.629 1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.901 -12.697 2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.524 -14.066 1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.870 -12.303 -1.025 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.873 -13.723 -1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.473 -12.134 -2.114 1.00 0.00 H new