USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 THR OG1 : rot 23:sc= 0.619 USER MOD Single : A 22 LYS NZ :NH3+ 157:sc=-0.00859 (180deg=-0.468) USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= 1.25 (180deg=1.16) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.231 -11.515 0.807 1.00 0.00 N ATOM 163 CA THR A 13 -0.083 -11.264 1.394 1.00 0.00 C ATOM 164 C THR A 13 -0.063 -10.088 2.375 1.00 0.00 C ATOM 165 O THR A 13 -1.097 -9.477 2.646 1.00 0.00 O ATOM 166 CB THR A 13 -0.612 -12.526 2.101 1.00 0.00 C ATOM 167 OG1 THR A 13 -0.111 -13.693 1.428 1.00 0.00 O ATOM 168 CG2 THR A 13 -2.134 -12.546 2.105 1.00 0.00 C ATOM 0 HA THR A 13 -0.752 -11.002 0.574 1.00 0.00 H new ATOM 0 HB THR A 13 -0.268 -12.520 3.135 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.703 -13.461 0.934 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.485 -13.446 2.609 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.508 -11.667 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.501 -12.539 1.079 1.00 0.00 H new ATOM 176 N ALA A 14 1.115 -9.765 2.899 1.00 0.00 N ATOM 177 CA ALA A 14 1.269 -8.612 3.779 1.00 0.00 C ATOM 178 C ALA A 14 1.018 -7.317 3.013 1.00 0.00 C ATOM 179 O ALA A 14 0.149 -6.525 3.377 1.00 0.00 O ATOM 180 CB ALA A 14 2.656 -8.596 4.404 1.00 0.00 C ATOM 0 H ALA A 14 1.976 -10.285 2.730 1.00 0.00 H new ATOM 0 HA ALA A 14 0.531 -8.691 4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.751 -7.728 5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.803 -9.506 4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.409 -8.542 3.618 1.00 0.00 H new ATOM 186 N ALA A 15 1.786 -7.108 1.951 1.00 0.00 N ATOM 187 CA ALA A 15 1.618 -5.940 1.096 1.00 0.00 C ATOM 188 C ALA A 15 0.289 -6.005 0.351 1.00 0.00 C ATOM 189 O ALA A 15 -0.298 -4.978 0.009 1.00 0.00 O ATOM 190 CB ALA A 15 2.773 -5.831 0.116 1.00 0.00 C ATOM 0 H ALA A 15 2.535 -7.736 1.660 1.00 0.00 H new ATOM 0 HA ALA A 15 1.613 -5.051 1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.633 -4.954 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.709 -5.736 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.807 -6.725 -0.507 1.00 0.00 H new ATOM 196 N ASP A 16 -0.180 -7.226 0.118 1.00 0.00 N ATOM 197 CA ASP A 16 -1.449 -7.456 -0.566 1.00 0.00 C ATOM 198 C ASP A 16 -2.614 -6.965 0.281 1.00 0.00 C ATOM 199 O ASP A 16 -3.582 -6.403 -0.237 1.00 0.00 O ATOM 200 CB ASP A 16 -1.630 -8.943 -0.871 1.00 0.00 C ATOM 201 CG ASP A 16 -2.061 -9.193 -2.298 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.779 -8.347 -2.871 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.678 -10.237 -2.865 1.00 0.00 O ATOM 0 H ASP A 16 0.304 -8.080 0.396 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.432 -6.898 -1.502 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.693 -9.466 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.372 -9.362 -0.192 1.00 0.00 H new ATOM 208 N ALA A 17 -2.512 -7.172 1.591 1.00 0.00 N ATOM 209 CA ALA A 17 -3.535 -6.713 2.517 1.00 0.00 C ATOM 210 C ALA A 17 -3.595 -5.196 2.523 1.00 0.00 C ATOM 211 O ALA A 17 -4.667 -4.608 2.643 1.00 0.00 O ATOM 212 CB ALA A 17 -3.270 -7.242 3.916 1.00 0.00 C ATOM 0 H ALA A 17 -1.730 -7.655 2.032 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.499 -7.099 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.047 -6.887 4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.274 -8.332 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.299 -6.888 4.261 1.00 0.00 H new ATOM 218 N LEU A 18 -2.435 -4.572 2.373 1.00 0.00 N ATOM 219 CA LEU A 18 -2.351 -3.121 2.311 1.00 0.00 C ATOM 220 C LEU A 18 -2.994 -2.617 1.028 1.00 0.00 C ATOM 221 O LEU A 18 -3.744 -1.643 1.039 1.00 0.00 O ATOM 222 CB LEU A 18 -0.894 -2.662 2.371 1.00 0.00 C ATOM 223 CG LEU A 18 -0.181 -2.900 3.703 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.048 -2.013 3.798 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.118 -2.636 4.874 1.00 0.00 C ATOM 0 H LEU A 18 -1.538 -5.050 2.292 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.883 -2.709 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.338 -3.173 1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.858 -1.596 2.145 1.00 0.00 H new ATOM 0 HG LEU A 18 0.130 -3.944 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.550 -2.188 4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.729 -2.246 2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.748 -0.967 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.589 -2.812 5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.461 -1.602 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.976 -3.305 4.811 1.00 0.00 H new ATOM 237 N ALA A 19 -2.689 -3.289 -0.076 1.00 0.00 N ATOM 238 CA ALA A 19 -3.282 -2.957 -1.363 1.00 0.00 C ATOM 239 C ALA A 19 -4.802 -3.048 -1.296 1.00 0.00 C ATOM 240 O ALA A 19 -5.506 -2.160 -1.773 1.00 0.00 O ATOM 241 CB ALA A 19 -2.739 -3.877 -2.448 1.00 0.00 C ATOM 0 H ALA A 19 -2.032 -4.069 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.014 -1.930 -1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.191 -3.617 -3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.657 -3.762 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.979 -4.911 -2.202 1.00 0.00 H new ATOM 247 N ALA A 20 -5.297 -4.120 -0.690 1.00 0.00 N ATOM 248 CA ALA A 20 -6.729 -4.309 -0.509 1.00 0.00 C ATOM 249 C ALA A 20 -7.307 -3.244 0.419 1.00 0.00 C ATOM 250 O ALA A 20 -8.359 -2.676 0.141 1.00 0.00 O ATOM 251 CB ALA A 20 -7.016 -5.701 0.034 1.00 0.00 C ATOM 0 H ALA A 20 -4.723 -4.875 -0.314 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.211 -4.208 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.091 -5.826 0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.645 -6.449 -0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.517 -5.827 0.995 1.00 0.00 H new ATOM 257 N ALA A 21 -6.599 -2.966 1.507 1.00 0.00 N ATOM 258 CA ALA A 21 -7.036 -1.974 2.485 1.00 0.00 C ATOM 259 C ALA A 21 -7.120 -0.583 1.864 1.00 0.00 C ATOM 260 O ALA A 21 -8.101 0.136 2.059 1.00 0.00 O ATOM 261 CB ALA A 21 -6.093 -1.960 3.678 1.00 0.00 C ATOM 0 H ALA A 21 -5.713 -3.417 1.736 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.034 -2.253 2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.430 -1.216 4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.086 -2.944 4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.086 -1.710 3.343 1.00 0.00 H new ATOM 267 N LYS A 22 -6.104 -0.215 1.093 1.00 0.00 N ATOM 268 CA LYS A 22 -6.055 1.103 0.491 1.00 0.00 C ATOM 269 C LYS A 22 -7.037 1.198 -0.668 1.00 0.00 C ATOM 270 O LYS A 22 -7.608 2.258 -0.925 1.00 0.00 O ATOM 271 CB LYS A 22 -4.637 1.419 0.023 1.00 0.00 C ATOM 272 CG LYS A 22 -3.862 2.275 1.005 1.00 0.00 C ATOM 273 CD LYS A 22 -3.231 1.433 2.105 1.00 0.00 C ATOM 274 CE LYS A 22 -1.885 1.989 2.541 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.909 3.469 2.692 1.00 0.00 N ATOM 0 H LYS A 22 -5.307 -0.812 0.873 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.343 1.839 1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.098 0.485 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.684 1.931 -0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.084 2.824 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.528 3.015 1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.903 1.393 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.104 0.410 1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.596 1.534 3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.126 1.713 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.148 3.765 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.769 3.915 1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.827 3.763 3.082 1.00 0.00 H new ATOM 289 N LYS A 23 -7.220 0.088 -1.372 1.00 0.00 N ATOM 290 CA LYS A 23 -8.230 0.011 -2.415 1.00 0.00 C ATOM 291 C LYS A 23 -9.613 0.152 -1.806 1.00 0.00 C ATOM 292 O LYS A 23 -10.446 0.896 -2.305 1.00 0.00 O ATOM 293 CB LYS A 23 -8.137 -1.316 -3.167 1.00 0.00 C ATOM 294 CG LYS A 23 -8.923 -1.335 -4.469 1.00 0.00 C ATOM 295 CD LYS A 23 -9.968 -2.439 -4.478 1.00 0.00 C ATOM 296 CE LYS A 23 -11.338 -1.912 -4.082 1.00 0.00 C ATOM 297 NZ LYS A 23 -12.049 -1.276 -5.224 1.00 0.00 N ATOM 0 H LYS A 23 -6.683 -0.769 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.055 0.824 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.090 -1.530 -3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.500 -2.116 -2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.411 -0.371 -4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.238 -1.475 -5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.021 -2.883 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.669 -3.230 -3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.941 -2.732 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.227 -1.186 -3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.070 -1.255 -5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.701 -0.304 -5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.874 -1.824 -6.091 1.00 0.00 H new ATOM 311 N THR A 24 -9.839 -0.573 -0.719 1.00 0.00 N ATOM 312 CA THR A 24 -11.098 -0.530 -0.002 1.00 0.00 C ATOM 313 C THR A 24 -11.384 0.885 0.517 1.00 0.00 C ATOM 314 O THR A 24 -12.535 1.317 0.547 1.00 0.00 O ATOM 315 CB THR A 24 -11.101 -1.567 1.152 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.956 -2.667 0.812 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.551 -0.965 2.475 1.00 0.00 C ATOM 0 H THR A 24 -9.151 -1.207 -0.312 1.00 0.00 H new ATOM 0 HA THR A 24 -11.898 -0.794 -0.693 1.00 0.00 H new ATOM 0 HB THR A 24 -10.074 -1.910 1.281 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.954 -3.321 1.542 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.535 -1.733 3.248 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.877 -0.155 2.754 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.564 -0.575 2.372 1.00 0.00 H new ATOM 325 N ALA A 25 -10.332 1.598 0.912 1.00 0.00 N ATOM 326 CA ALA A 25 -10.466 2.989 1.329 1.00 0.00 C ATOM 327 C ALA A 25 -11.024 3.845 0.191 1.00 0.00 C ATOM 328 O ALA A 25 -12.019 4.549 0.360 1.00 0.00 O ATOM 329 CB ALA A 25 -9.124 3.530 1.795 1.00 0.00 C ATOM 0 H ALA A 25 -9.380 1.235 0.952 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.168 3.033 2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.238 4.569 2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.766 2.938 2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.404 3.471 0.978 1.00 0.00 H new ATOM 335 N ALA A 26 -10.384 3.763 -0.967 1.00 0.00 N ATOM 336 CA ALA A 26 -10.835 4.494 -2.147 1.00 0.00 C ATOM 337 C ALA A 26 -12.199 3.985 -2.601 1.00 0.00 C ATOM 338 O ALA A 26 -13.050 4.755 -3.031 1.00 0.00 O ATOM 339 CB ALA A 26 -9.818 4.367 -3.270 1.00 0.00 C ATOM 0 H ALA A 26 -9.549 3.197 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.931 5.548 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.169 4.918 -4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.862 4.776 -2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.693 3.316 -3.530 1.00 0.00 H new ATOM 345 N ASP A 27 -12.385 2.681 -2.489 1.00 0.00 N ATOM 346 CA ASP A 27 -13.648 2.024 -2.823 1.00 0.00 C ATOM 347 C ASP A 27 -14.788 2.590 -1.992 1.00 0.00 C ATOM 348 O ASP A 27 -15.828 2.974 -2.523 1.00 0.00 O ATOM 349 CB ASP A 27 -13.527 0.526 -2.555 1.00 0.00 C ATOM 350 CG ASP A 27 -14.664 -0.284 -3.137 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.590 -0.654 -4.327 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.622 -0.584 -2.395 1.00 0.00 O ATOM 0 H ASP A 27 -11.662 2.040 -2.162 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.862 2.201 -3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.585 0.166 -2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.486 0.359 -1.479 1.00 0.00 H new ATOM 357 N ALA A 28 -14.577 2.642 -0.684 1.00 0.00 N ATOM 358 CA ALA A 28 -15.577 3.157 0.243 1.00 0.00 C ATOM 359 C ALA A 28 -15.852 4.635 -0.014 1.00 0.00 C ATOM 360 O ALA A 28 -16.955 5.120 0.228 1.00 0.00 O ATOM 361 CB ALA A 28 -15.124 2.939 1.679 1.00 0.00 C ATOM 0 H ALA A 28 -13.714 2.331 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.506 2.611 0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.879 3.328 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.986 1.873 1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.181 3.460 1.846 1.00 0.00 H new