USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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= 0.0249 USER MOD Single : A 17 HIS : no HD1:sc= -0.707 K(o=-0.71,f=0) USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.747 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.536 5.473 4.012 1.00 0.00 N ATOM 141 CA GLY A 8 1.647 4.813 5.342 1.00 0.00 C ATOM 142 C GLY A 8 0.651 3.651 5.415 1.00 0.00 C ATOM 143 O GLY A 8 0.919 2.629 6.017 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.662 4.447 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.444 5.532 6.136 1.00 0.00 H new ATOM 147 N ILE A 9 -0.497 3.797 4.802 1.00 0.00 N ATOM 148 CA ILE A 9 -1.511 2.701 4.834 1.00 0.00 C ATOM 149 C ILE A 9 -1.221 1.683 3.731 1.00 0.00 C ATOM 150 O ILE A 9 -1.328 0.488 3.930 1.00 0.00 O ATOM 151 CB ILE A 9 -2.851 3.391 4.584 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.152 4.353 5.736 1.00 0.00 C ATOM 153 CG2 ILE A 9 -3.959 2.341 4.496 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.050 5.484 5.233 1.00 0.00 C ATOM 0 H ILE A 9 -0.775 4.629 4.281 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.502 2.159 5.780 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.803 3.947 3.648 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.642 3.820 6.551 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.224 4.761 6.135 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.914 2.834 4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.746 1.655 3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.007 1.784 5.432 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.265 6.170 6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.543 6.023 4.433 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.983 5.067 4.855 1.00 0.00 H new ATOM 166 N VAL A 10 -0.854 2.141 2.570 1.00 0.00 N ATOM 167 CA VAL A 10 -0.555 1.187 1.465 1.00 0.00 C ATOM 168 C VAL A 10 0.560 0.232 1.900 1.00 0.00 C ATOM 169 O VAL A 10 0.391 -0.972 1.905 1.00 0.00 O ATOM 170 CB VAL A 10 -0.108 2.056 0.287 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.684 1.209 -0.713 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.342 2.635 -0.410 1.00 0.00 C ATOM 0 H VAL A 10 -0.748 3.128 2.337 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.415 0.574 1.196 1.00 0.00 H new ATOM 0 HB VAL A 10 0.524 2.864 0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.999 1.833 -1.549 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.562 0.791 -0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.055 0.399 -1.082 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.028 3.255 -1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.970 1.821 -0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.908 3.242 0.297 1.00 0.00 H new ATOM 182 N HIS A 11 1.695 0.756 2.275 1.00 0.00 N ATOM 183 CA HIS A 11 2.805 -0.132 2.720 1.00 0.00 C ATOM 184 C HIS A 11 2.289 -1.104 3.777 1.00 0.00 C ATOM 185 O HIS A 11 2.275 -2.303 3.585 1.00 0.00 O ATOM 186 CB HIS A 11 3.850 0.803 3.322 1.00 0.00 C ATOM 187 CG HIS A 11 4.867 1.164 2.275 1.00 0.00 C ATOM 188 ND1 HIS A 11 6.225 0.958 2.463 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.741 1.716 1.025 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.856 1.381 1.353 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.999 1.852 0.444 1.00 0.00 N ATOM 0 H HIS A 11 1.901 1.755 2.292 1.00 0.00 H new ATOM 0 HA HIS A 11 3.218 -0.724 1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.370 1.704 3.703 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.340 0.321 4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.808 2.002 0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.926 1.344 1.214 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.219 2.230 -0.478 1.00 0.00 H new ATOM 199 N VAL A 12 1.851 -0.593 4.890 1.00 0.00 N ATOM 200 CA VAL A 12 1.319 -1.487 5.954 1.00 0.00 C ATOM 201 C VAL A 12 0.276 -2.425 5.344 1.00 0.00 C ATOM 202 O VAL A 12 0.277 -3.618 5.584 1.00 0.00 O ATOM 203 CB VAL A 12 0.678 -0.549 6.978 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.760 0.302 7.646 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.321 0.362 6.280 1.00 0.00 C ATOM 0 H VAL A 12 1.838 0.403 5.110 1.00 0.00 H new ATOM 0 HA VAL A 12 2.088 -2.108 6.413 1.00 0.00 H new ATOM 0 HB VAL A 12 0.164 -1.142 7.735 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.300 0.969 8.375 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.475 -0.348 8.150 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.277 0.892 6.890 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.777 1.030 7.011 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.193 0.952 5.521 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.096 -0.242 5.807 1.00 0.00 H new ATOM 215 N GLY A 13 -0.605 -1.892 4.542 1.00 0.00 N ATOM 216 CA GLY A 13 -1.641 -2.746 3.900 1.00 0.00 C ATOM 217 C GLY A 13 -0.954 -3.792 3.023 1.00 0.00 C ATOM 218 O GLY A 13 -1.473 -4.869 2.804 1.00 0.00 O ATOM 0 H GLY A 13 -0.651 -0.901 4.304 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.250 -3.234 4.661 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.313 -2.134 3.299 1.00 0.00 H new ATOM 222 N LYS A 14 0.215 -3.489 2.522 1.00 0.00 N ATOM 223 CA LYS A 14 0.928 -4.481 1.667 1.00 0.00 C ATOM 224 C LYS A 14 1.527 -5.576 2.544 1.00 0.00 C ATOM 225 O LYS A 14 1.538 -6.738 2.186 1.00 0.00 O ATOM 226 CB LYS A 14 2.026 -3.691 0.950 1.00 0.00 C ATOM 227 CG LYS A 14 3.055 -4.662 0.369 1.00 0.00 C ATOM 228 CD LYS A 14 2.370 -5.596 -0.630 1.00 0.00 C ATOM 229 CE LYS A 14 2.651 -5.115 -2.055 1.00 0.00 C ATOM 230 NZ LYS A 14 1.876 -6.038 -2.930 1.00 0.00 N ATOM 0 H LYS A 14 0.703 -2.605 2.667 1.00 0.00 H new ATOM 0 HA LYS A 14 0.264 -4.968 0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.592 -3.085 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.509 -3.005 1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.855 -4.109 -0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.515 -5.242 1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.735 -6.615 -0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.296 -5.616 -0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.335 -4.081 -2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.716 -5.155 -2.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.017 -5.773 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.204 -7.014 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.865 -5.973 -2.694 1.00 0.00 H new ATOM 244 N THR A 15 2.010 -5.221 3.700 1.00 0.00 N ATOM 245 CA THR A 15 2.589 -6.248 4.606 1.00 0.00 C ATOM 246 C THR A 15 1.552 -7.346 4.845 1.00 0.00 C ATOM 247 O THR A 15 1.875 -8.452 5.230 1.00 0.00 O ATOM 248 CB THR A 15 2.898 -5.506 5.907 1.00 0.00 C ATOM 249 OG1 THR A 15 3.610 -4.312 5.611 1.00 0.00 O ATOM 250 CG2 THR A 15 3.746 -6.397 6.817 1.00 0.00 C ATOM 0 H THR A 15 2.029 -4.265 4.056 1.00 0.00 H new ATOM 0 HA THR A 15 3.482 -6.720 4.196 1.00 0.00 H new ATOM 0 HB THR A 15 1.966 -5.257 6.414 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.808 -3.834 6.443 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.965 -5.867 7.744 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.198 -7.312 7.043 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.679 -6.648 6.313 1.00 0.00 H new ATOM 258 N ILE A 16 0.303 -7.044 4.607 1.00 0.00 N ATOM 259 CA ILE A 16 -0.765 -8.065 4.807 1.00 0.00 C ATOM 260 C ILE A 16 -0.915 -8.918 3.557 1.00 0.00 C ATOM 261 O ILE A 16 -0.950 -10.118 3.634 1.00 0.00 O ATOM 262 CB ILE A 16 -2.040 -7.266 5.084 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.013 -6.747 6.524 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.263 -8.163 4.892 1.00 0.00 C ATOM 265 CD1 ILE A 16 -1.256 -5.420 6.574 1.00 0.00 C ATOM 0 H ILE A 16 -0.023 -6.134 4.283 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.537 -8.748 5.626 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.096 -6.426 4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.030 -6.612 6.892 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.533 -7.477 7.176 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.169 -7.590 5.090 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.285 -8.534 3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.208 -9.005 5.582 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.237 -5.050 7.599 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.235 -5.570 6.223 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.756 -4.692 5.935 1.00 0.00 H new ATOM 277 N HIS A 17 -1.000 -8.319 2.407 1.00 0.00 N ATOM 278 CA HIS A 17 -1.140 -9.133 1.169 1.00 0.00 C ATOM 279 C HIS A 17 -0.196 -10.331 1.223 1.00 0.00 C ATOM 280 O HIS A 17 -0.541 -11.424 0.827 1.00 0.00 O ATOM 281 CB HIS A 17 -0.729 -8.208 0.044 1.00 0.00 C ATOM 282 CG HIS A 17 -1.884 -7.318 -0.328 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.932 -7.760 -1.120 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.170 -6.011 -0.023 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.792 -6.737 -1.262 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.377 -5.645 -0.614 1.00 0.00 N ATOM 0 H HIS A 17 -0.979 -7.309 2.268 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.152 -9.517 1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.124 -7.603 0.351 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.413 -8.790 -0.821 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.553 -5.364 0.583 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.708 -6.791 -1.831 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.843 -4.739 -0.563 1.00 0.00 H new ATOM 294 N ARG A 18 0.992 -10.139 1.718 1.00 0.00 N ATOM 295 CA ARG A 18 1.937 -11.281 1.803 1.00 0.00 C ATOM 296 C ARG A 18 1.515 -12.181 2.950 1.00 0.00 C ATOM 297 O ARG A 18 1.341 -13.373 2.788 1.00 0.00 O ATOM 298 CB ARG A 18 3.311 -10.663 2.067 1.00 0.00 C ATOM 299 CG ARG A 18 4.401 -11.684 1.734 1.00 0.00 C ATOM 300 CD ARG A 18 5.739 -11.207 2.304 1.00 0.00 C ATOM 301 NE ARG A 18 5.671 -11.524 3.759 1.00 0.00 N ATOM 302 CZ ARG A 18 6.595 -11.079 4.566 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.844 -11.399 4.367 1.00 0.00 N ATOM 304 NH2 ARG A 18 6.269 -10.313 5.572 1.00 0.00 N ATOM 0 H ARG A 18 1.347 -9.248 2.065 1.00 0.00 H new ATOM 0 HA ARG A 18 1.954 -11.885 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.441 -9.766 1.462 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.390 -10.358 3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.142 -12.657 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.478 -11.810 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.576 -11.717 1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.881 -10.139 2.139 1.00 0.00 H new ATOM 0 HE ARG A 18 4.903 -12.088 4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.098 -11.997 3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.566 -11.051 4.998 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.292 -10.063 5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.991 -9.965 6.203 1.00 0.00 H new ATOM 318 N LEU A 19 1.314 -11.617 4.102 1.00 0.00 N ATOM 319 CA LEU A 19 0.863 -12.443 5.244 1.00 0.00 C ATOM 320 C LEU A 19 -0.507 -13.019 4.905 1.00 0.00 C ATOM 321 O LEU A 19 -0.980 -13.943 5.536 1.00 0.00 O ATOM 322 CB LEU A 19 0.776 -11.482 6.430 1.00 0.00 C ATOM 323 CG LEU A 19 2.078 -11.547 7.226 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.334 -12.989 7.666 1.00 0.00 C ATOM 325 CD2 LEU A 19 3.232 -11.073 6.341 1.00 0.00 C ATOM 0 H LEU A 19 1.442 -10.625 4.301 1.00 0.00 H new ATOM 0 HA LEU A 19 1.532 -13.274 5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.602 -10.465 6.078 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.067 -11.747 7.067 1.00 0.00 H new ATOM 0 HG LEU A 19 2.003 -10.907 8.105 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.263 -13.037 8.234 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.509 -13.331 8.291 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.413 -13.629 6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.164 -11.117 6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.307 -11.717 5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.049 -10.047 6.023 1.00 0.00 H new ATOM 337 N VAL A 20 -1.157 -12.470 3.906 1.00 0.00 N ATOM 338 CA VAL A 20 -2.507 -12.991 3.534 1.00 0.00 C ATOM 339 C VAL A 20 -2.420 -13.904 2.305 1.00 0.00 C ATOM 340 O VAL A 20 -3.109 -14.901 2.211 1.00 0.00 O ATOM 341 CB VAL A 20 -3.364 -11.742 3.272 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.514 -11.497 1.774 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.750 -11.951 3.884 1.00 0.00 C ATOM 0 H VAL A 20 -0.815 -11.694 3.340 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.945 -13.606 4.320 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.874 -10.879 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.124 -10.609 1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.530 -11.349 1.329 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.996 -12.358 1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.365 -11.069 3.703 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.221 -12.822 3.428 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.653 -12.111 4.958 1.00 0.00 H new ATOM 353 N THR A 21 -1.586 -13.572 1.365 1.00 0.00 N ATOM 354 CA THR A 21 -1.464 -14.420 0.146 1.00 0.00 C ATOM 355 C THR A 21 -0.678 -15.696 0.461 1.00 0.00 C ATOM 356 O THR A 21 -0.426 -16.509 -0.406 1.00 0.00 O ATOM 357 CB THR A 21 -0.706 -13.560 -0.865 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.435 -12.367 -1.112 1.00 0.00 O ATOM 359 CG2 THR A 21 -0.532 -14.336 -2.171 1.00 0.00 C ATOM 0 H THR A 21 -0.982 -12.750 1.385 1.00 0.00 H new ATOM 0 HA THR A 21 -2.436 -14.733 -0.234 1.00 0.00 H new ATOM 0 HB THR A 21 0.275 -13.308 -0.463 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.239 -11.712 -0.409 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.009 -13.721 -2.890 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.031 -15.250 -1.979 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.511 -14.591 -2.576 1.00 0.00 H new ATOM 367 N GLY A 22 -0.287 -15.878 1.693 1.00 0.00 N ATOM 368 CA GLY A 22 0.482 -17.103 2.054 1.00 0.00 C ATOM 369 C GLY A 22 1.038 -16.960 3.472 1.00 0.00 C ATOM 370 O GLY A 22 2.089 -16.359 3.617 1.00 0.00 O ATOM 371 OXT GLY A 22 0.404 -17.456 4.388 1.00 0.00 O ATOM 0 H GLY A 22 -0.466 -15.234 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.162 -17.980 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.297 -17.255 1.346 1.00 0.00 H new