USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ALA A 12 -0.991 1.670 2.335 1.00 0.00 N ATOM 162 CA ALA A 12 0.254 1.265 1.691 1.00 0.00 C ATOM 163 C ALA A 12 1.366 1.167 2.721 1.00 0.00 C ATOM 164 O ALA A 12 1.595 2.092 3.494 1.00 0.00 O ATOM 165 CB ALA A 12 0.634 2.216 0.560 1.00 0.00 C ATOM 0 HA ALA A 12 0.104 0.281 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.566 1.884 0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.156 2.222 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.764 3.222 0.959 1.00 0.00 H new ATOM 171 N TYR A 13 2.042 0.028 2.724 1.00 0.00 N ATOM 172 CA TYR A 13 3.116 -0.230 3.660 1.00 0.00 C ATOM 173 C TYR A 13 4.470 0.234 3.152 1.00 0.00 C ATOM 174 O TYR A 13 4.870 -0.062 2.026 1.00 0.00 O ATOM 175 CB TYR A 13 3.229 -1.738 3.949 1.00 0.00 C ATOM 176 CG TYR A 13 1.930 -2.542 3.994 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.675 -1.967 4.233 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.978 -3.918 3.800 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.470 -2.738 4.273 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.834 -4.693 3.839 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.385 -4.099 4.076 1.00 0.00 C ATOM 182 OH TYR A 13 -1.525 -4.868 4.116 1.00 0.00 O ATOM 0 H TYR A 13 1.859 -0.739 2.078 1.00 0.00 H new ATOM 0 HA TYR A 13 2.863 0.332 4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.873 -2.180 3.189 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.735 -1.861 4.906 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.602 -0.901 4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.931 -4.392 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.428 -2.276 4.458 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.896 -5.760 3.684 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.292 -5.807 3.957 1.00 0.00 H new ATOM 192 N VAL A 14 5.211 0.866 4.051 1.00 0.00 N ATOM 193 CA VAL A 14 6.567 1.269 3.794 1.00 0.00 C ATOM 194 C VAL A 14 7.396 0.549 4.820 1.00 0.00 C ATOM 195 O VAL A 14 6.879 0.127 5.855 1.00 0.00 O ATOM 196 CB VAL A 14 6.852 2.770 3.954 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.808 3.246 2.867 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.585 3.619 3.960 1.00 0.00 C ATOM 0 H VAL A 14 4.876 1.111 4.983 1.00 0.00 H new ATOM 0 HA VAL A 14 6.789 1.034 2.753 1.00 0.00 H new ATOM 0 HB VAL A 14 7.319 2.900 4.930 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.001 4.311 2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.746 2.696 2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.362 3.071 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.852 4.670 4.076 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.051 3.482 3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.946 3.313 4.788 1.00 0.00 H new ATOM 208 N ARG A 15 8.663 0.410 4.560 1.00 0.00 N ATOM 209 CA ARG A 15 9.513 -0.258 5.503 1.00 0.00 C ATOM 210 C ARG A 15 10.257 0.752 6.341 1.00 0.00 C ATOM 211 O ARG A 15 11.292 1.288 5.946 1.00 0.00 O ATOM 212 CB ARG A 15 10.461 -1.195 4.806 1.00 0.00 C ATOM 213 CG ARG A 15 10.333 -2.603 5.325 1.00 0.00 C ATOM 214 CD ARG A 15 11.541 -3.454 4.971 1.00 0.00 C ATOM 215 NE ARG A 15 11.310 -4.871 5.251 1.00 0.00 N ATOM 216 CZ ARG A 15 11.761 -5.867 4.489 1.00 0.00 C ATOM 217 NH1 ARG A 15 12.484 -5.616 3.404 1.00 0.00 N ATOM 218 NH2 ARG A 15 11.493 -7.124 4.818 1.00 0.00 N ATOM 0 H ARG A 15 9.126 0.745 3.715 1.00 0.00 H new ATOM 0 HA ARG A 15 8.890 -0.859 6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.263 -1.183 3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.485 -0.847 4.945 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.211 -2.580 6.408 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.434 -3.061 4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.778 -3.326 3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.407 -3.109 5.536 1.00 0.00 H new ATOM 0 HE ARG A 15 10.770 -5.112 6.082 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.699 -4.653 3.146 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.824 -6.386 2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.943 -7.326 5.653 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.837 -7.888 4.236 1.00 0.00 H new ATOM 232 N LYS A 16 9.696 1.001 7.500 1.00 0.00 N ATOM 233 CA LYS A 16 10.263 1.956 8.443 1.00 0.00 C ATOM 234 C LYS A 16 10.825 1.270 9.672 1.00 0.00 C ATOM 235 O LYS A 16 10.223 0.353 10.229 1.00 0.00 O ATOM 236 CB LYS A 16 9.242 3.010 8.852 1.00 0.00 C ATOM 237 CG LYS A 16 8.403 3.508 7.695 1.00 0.00 C ATOM 238 CD LYS A 16 9.267 4.074 6.580 1.00 0.00 C ATOM 239 CE LYS A 16 9.793 5.457 6.925 1.00 0.00 C ATOM 240 NZ LYS A 16 10.351 6.152 5.733 1.00 0.00 N ATOM 0 H LYS A 16 8.838 0.554 7.822 1.00 0.00 H new ATOM 0 HA LYS A 16 11.085 2.453 7.927 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.585 2.593 9.616 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.762 3.854 9.305 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.796 2.690 7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.715 4.276 8.048 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.105 3.402 6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.686 4.125 5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.988 6.056 7.350 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.565 5.371 7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.699 7.092 6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.136 5.594 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.608 6.257 5.013 1.00 0.00 H new ATOM 254 N ASP A 17 11.990 1.733 10.074 1.00 0.00 N ATOM 255 CA ASP A 17 12.676 1.188 11.234 1.00 0.00 C ATOM 256 C ASP A 17 12.852 -0.314 11.078 1.00 0.00 C ATOM 257 O ASP A 17 12.867 -1.064 12.053 1.00 0.00 O ATOM 258 CB ASP A 17 11.879 1.501 12.494 1.00 0.00 C ATOM 259 CG ASP A 17 12.555 1.006 13.758 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.472 1.698 14.250 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.167 -0.072 14.256 1.00 0.00 O ATOM 0 H ASP A 17 12.488 2.493 9.611 1.00 0.00 H new ATOM 0 HA ASP A 17 13.662 1.645 11.316 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.730 2.578 12.566 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.891 1.048 12.415 1.00 0.00 H new ATOM 266 N GLY A 18 12.977 -0.742 9.830 1.00 0.00 N ATOM 267 CA GLY A 18 13.142 -2.150 9.539 1.00 0.00 C ATOM 268 C GLY A 18 11.833 -2.920 9.600 1.00 0.00 C ATOM 269 O GLY A 18 11.821 -4.141 9.436 1.00 0.00 O ATOM 0 H GLY A 18 12.967 -0.135 9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.579 -2.263 8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.847 -2.583 10.249 1.00 0.00 H new ATOM 273 N GLU A 19 10.726 -2.214 9.836 1.00 0.00 N ATOM 274 CA GLU A 19 9.433 -2.832 9.914 1.00 0.00 C ATOM 275 C GLU A 19 8.485 -2.225 8.909 1.00 0.00 C ATOM 276 O GLU A 19 8.694 -1.118 8.415 1.00 0.00 O ATOM 277 CB GLU A 19 8.864 -2.688 11.317 1.00 0.00 C ATOM 278 CG GLU A 19 9.785 -3.262 12.361 1.00 0.00 C ATOM 279 CD GLU A 19 9.089 -3.539 13.679 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.790 -2.570 14.408 1.00 0.00 O ATOM 281 OE2 GLU A 19 8.843 -4.725 13.983 1.00 0.00 O ATOM 0 H GLU A 19 10.717 -1.204 9.976 1.00 0.00 H new ATOM 0 HA GLU A 19 9.549 -3.891 9.683 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.687 -1.634 11.530 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.898 -3.190 11.370 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.219 -4.188 11.984 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.609 -2.569 12.531 1.00 0.00 H new ATOM 288 N TRP A 20 7.448 -2.965 8.613 1.00 0.00 N ATOM 289 CA TRP A 20 6.447 -2.535 7.665 1.00 0.00 C ATOM 290 C TRP A 20 5.391 -1.665 8.350 1.00 0.00 C ATOM 291 O TRP A 20 4.780 -2.080 9.334 1.00 0.00 O ATOM 292 CB TRP A 20 5.769 -3.756 7.041 1.00 0.00 C ATOM 293 CG TRP A 20 6.643 -4.496 6.093 1.00 0.00 C ATOM 294 CD1 TRP A 20 7.123 -5.767 6.220 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.141 -3.996 4.866 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.899 -6.084 5.131 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.924 -5.008 4.282 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.995 -2.782 4.205 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.564 -4.837 3.059 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.626 -2.613 2.998 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.404 -3.633 2.430 1.00 0.00 C ATOM 0 H TRP A 20 7.272 -3.883 9.021 1.00 0.00 H new ATOM 0 HA TRP A 20 6.938 -1.947 6.889 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.452 -4.432 7.835 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.868 -3.435 6.518 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.923 -6.426 7.052 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.377 -6.972 4.980 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.398 -1.989 4.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 9.163 -5.623 2.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.521 -1.674 2.474 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.886 -3.464 1.478 1.00 0.00 H new ATOM 312 N VAL A 21 5.157 -0.478 7.807 1.00 0.00 N ATOM 313 CA VAL A 21 4.150 0.426 8.348 1.00 0.00 C ATOM 314 C VAL A 21 3.370 1.054 7.208 1.00 0.00 C ATOM 315 O VAL A 21 3.950 1.447 6.198 1.00 0.00 O ATOM 316 CB VAL A 21 4.729 1.555 9.233 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.043 1.573 10.591 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.239 1.431 9.404 1.00 0.00 C ATOM 0 H VAL A 21 5.652 -0.118 6.991 1.00 0.00 H new ATOM 0 HA VAL A 21 3.510 -0.182 8.987 1.00 0.00 H new ATOM 0 HB VAL A 21 4.534 2.498 8.723 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.463 2.373 11.200 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.975 1.742 10.457 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.199 0.617 11.090 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.602 2.244 10.032 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.475 0.476 9.874 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.721 1.484 8.428 1.00 0.00 H new ATOM 328 N LEU A 22 2.060 1.127 7.354 1.00 0.00 N ATOM 329 CA LEU A 22 1.232 1.681 6.312 1.00 0.00 C ATOM 330 C LEU A 22 0.995 3.158 6.456 1.00 0.00 C ATOM 331 O LEU A 22 0.841 3.706 7.548 1.00 0.00 O ATOM 332 CB LEU A 22 -0.091 0.935 6.155 1.00 0.00 C ATOM 333 CG LEU A 22 -0.325 -0.212 7.123 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.846 -1.177 7.070 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.541 0.336 8.521 1.00 0.00 C ATOM 0 H LEU A 22 1.554 0.810 8.181 1.00 0.00 H new ATOM 0 HA LEU A 22 1.807 1.540 5.397 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.905 1.651 6.267 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.147 0.545 5.139 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.221 -0.762 6.837 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.673 -1.998 7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.945 -1.573 6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.761 -0.654 7.346 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.709 -0.489 9.213 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.340 0.897 8.832 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.410 0.994 8.524 1.00 0.00 H new