USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 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 20:sc= 0.778 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.655 -11.212 1.433 1.00 0.00 N ATOM 163 CA THR A 13 0.451 -10.922 2.219 1.00 0.00 C ATOM 164 C THR A 13 0.464 -9.531 2.854 1.00 0.00 C ATOM 165 O THR A 13 -0.581 -8.900 2.987 1.00 0.00 O ATOM 166 CB THR A 13 0.259 -11.968 3.330 1.00 0.00 C ATOM 167 OG1 THR A 13 1.196 -13.038 3.161 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.158 -12.517 3.316 1.00 0.00 C ATOM 0 HA THR A 13 -0.377 -10.959 1.511 1.00 0.00 H new ATOM 0 HB THR A 13 0.432 -11.484 4.291 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.938 -12.737 2.596 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.270 -13.255 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.865 -11.703 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.356 -12.988 2.353 1.00 0.00 H new ATOM 176 N ALA A 14 1.640 -9.055 3.237 1.00 0.00 N ATOM 177 CA ALA A 14 1.773 -7.740 3.848 1.00 0.00 C ATOM 178 C ALA A 14 1.271 -6.654 2.899 1.00 0.00 C ATOM 179 O ALA A 14 0.286 -5.974 3.181 1.00 0.00 O ATOM 180 CB ALA A 14 3.223 -7.483 4.230 1.00 0.00 C ATOM 0 H ALA A 14 2.519 -9.562 3.135 1.00 0.00 H new ATOM 0 HA ALA A 14 1.163 -7.714 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.310 -6.497 4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.552 -8.241 4.940 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.848 -7.527 3.338 1.00 0.00 H new ATOM 186 N ALA A 15 1.943 -6.518 1.765 1.00 0.00 N ATOM 187 CA ALA A 15 1.562 -5.530 0.763 1.00 0.00 C ATOM 188 C ALA A 15 0.241 -5.901 0.094 1.00 0.00 C ATOM 189 O ALA A 15 -0.493 -5.031 -0.371 1.00 0.00 O ATOM 190 CB ALA A 15 2.656 -5.388 -0.280 1.00 0.00 C ATOM 0 H ALA A 15 2.756 -7.080 1.514 1.00 0.00 H new ATOM 0 HA ALA A 15 1.427 -4.574 1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.358 -4.647 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.579 -5.067 0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.818 -6.348 -0.771 1.00 0.00 H new ATOM 196 N ASP A 16 -0.063 -7.191 0.076 1.00 0.00 N ATOM 197 CA ASP A 16 -1.278 -7.696 -0.560 1.00 0.00 C ATOM 198 C ASP A 16 -2.507 -7.261 0.215 1.00 0.00 C ATOM 199 O ASP A 16 -3.475 -6.753 -0.356 1.00 0.00 O ATOM 200 CB ASP A 16 -1.241 -9.220 -0.633 1.00 0.00 C ATOM 201 CG ASP A 16 -2.499 -9.802 -1.247 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.665 -9.708 -2.481 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.329 -10.360 -0.500 1.00 0.00 O ATOM 0 H ASP A 16 0.519 -7.915 0.498 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.329 -7.285 -1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.377 -9.532 -1.219 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.109 -9.626 0.370 1.00 0.00 H new ATOM 208 N ALA A 17 -2.457 -7.467 1.521 1.00 0.00 N ATOM 209 CA ALA A 17 -3.542 -7.065 2.404 1.00 0.00 C ATOM 210 C ALA A 17 -3.733 -5.557 2.353 1.00 0.00 C ATOM 211 O ALA A 17 -4.860 -5.062 2.321 1.00 0.00 O ATOM 212 CB ALA A 17 -3.267 -7.511 3.834 1.00 0.00 C ATOM 0 H ALA A 17 -1.672 -7.913 1.996 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.457 -7.548 2.062 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.091 -7.200 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.172 -8.596 3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.341 -7.056 4.185 1.00 0.00 H new ATOM 218 N LEU A 18 -2.619 -4.834 2.322 1.00 0.00 N ATOM 219 CA LEU A 18 -2.652 -3.380 2.249 1.00 0.00 C ATOM 220 C LEU A 18 -3.259 -2.914 0.934 1.00 0.00 C ATOM 221 O LEU A 18 -4.038 -1.965 0.908 1.00 0.00 O ATOM 222 CB LEU A 18 -1.247 -2.808 2.396 1.00 0.00 C ATOM 223 CG LEU A 18 -0.613 -2.987 3.772 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.718 -2.264 3.828 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.545 -2.481 4.864 1.00 0.00 C ATOM 0 H LEU A 18 -1.681 -5.233 2.346 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.274 -3.019 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.602 -3.276 1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.279 -1.743 2.164 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.441 -4.050 3.941 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.163 -2.397 4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.386 -2.673 3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.563 -1.201 3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.073 -2.618 5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.750 -1.422 4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.480 -3.040 4.832 1.00 0.00 H new ATOM 237 N ALA A 19 -2.894 -3.582 -0.153 1.00 0.00 N ATOM 238 CA ALA A 19 -3.441 -3.265 -1.468 1.00 0.00 C ATOM 239 C ALA A 19 -4.964 -3.334 -1.455 1.00 0.00 C ATOM 240 O ALA A 19 -5.638 -2.448 -1.981 1.00 0.00 O ATOM 241 CB ALA A 19 -2.876 -4.206 -2.518 1.00 0.00 C ATOM 0 H ALA A 19 -2.220 -4.348 -0.151 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.150 -2.245 -1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.294 -3.956 -3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.791 -4.105 -2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.137 -5.233 -2.264 1.00 0.00 H new ATOM 247 N ALA A 20 -5.499 -4.374 -0.826 1.00 0.00 N ATOM 248 CA ALA A 20 -6.943 -4.543 -0.718 1.00 0.00 C ATOM 249 C ALA A 20 -7.543 -3.508 0.231 1.00 0.00 C ATOM 250 O ALA A 20 -8.548 -2.871 -0.084 1.00 0.00 O ATOM 251 CB ALA A 20 -7.274 -5.951 -0.250 1.00 0.00 C ATOM 0 H ALA A 20 -4.954 -5.113 -0.383 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.381 -4.390 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.355 -6.064 -0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.883 -6.674 -0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.821 -6.126 0.726 1.00 0.00 H new ATOM 257 N ALA A 21 -6.905 -3.335 1.385 1.00 0.00 N ATOM 258 CA ALA A 21 -7.359 -2.376 2.387 1.00 0.00 C ATOM 259 C ALA A 21 -7.376 -0.957 1.824 1.00 0.00 C ATOM 260 O ALA A 21 -8.290 -0.179 2.100 1.00 0.00 O ATOM 261 CB ALA A 21 -6.473 -2.447 3.621 1.00 0.00 C ATOM 0 H ALA A 21 -6.066 -3.851 1.650 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.379 -2.637 2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.822 -1.727 4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.517 -3.451 4.043 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.445 -2.214 3.345 1.00 0.00 H new ATOM 267 N LYS A 22 -6.371 -0.629 1.021 1.00 0.00 N ATOM 268 CA LYS A 22 -6.283 0.686 0.405 1.00 0.00 C ATOM 269 C LYS A 22 -7.284 0.814 -0.739 1.00 0.00 C ATOM 270 O LYS A 22 -7.824 1.895 -0.986 1.00 0.00 O ATOM 271 CB LYS A 22 -4.863 0.942 -0.106 1.00 0.00 C ATOM 272 CG LYS A 22 -4.026 1.841 0.797 1.00 0.00 C ATOM 273 CD LYS A 22 -4.531 1.837 2.234 1.00 0.00 C ATOM 274 CE LYS A 22 -3.432 1.478 3.218 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.649 2.115 4.545 1.00 0.00 N ATOM 0 H LYS A 22 -5.605 -1.258 0.782 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.525 1.433 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.353 -0.014 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.921 1.394 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.988 1.509 0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.043 2.860 0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.933 2.820 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.351 1.125 2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.390 0.395 3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.468 1.792 2.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.878 1.846 5.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.664 3.149 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.557 1.796 4.939 1.00 0.00 H new ATOM 289 N LYS A 23 -7.519 -0.291 -1.437 1.00 0.00 N ATOM 290 CA LYS A 23 -8.486 -0.327 -2.526 1.00 0.00 C ATOM 291 C LYS A 23 -9.892 -0.089 -1.993 1.00 0.00 C ATOM 292 O LYS A 23 -10.639 0.730 -2.527 1.00 0.00 O ATOM 293 CB LYS A 23 -8.424 -1.676 -3.251 1.00 0.00 C ATOM 294 CG LYS A 23 -9.127 -1.683 -4.598 1.00 0.00 C ATOM 295 CD LYS A 23 -8.219 -1.181 -5.706 1.00 0.00 C ATOM 296 CE LYS A 23 -7.417 -2.313 -6.329 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.046 -1.878 -6.702 1.00 0.00 N ATOM 0 H LYS A 23 -7.049 -1.180 -1.266 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.238 0.464 -3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.380 -1.952 -3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.871 -2.440 -2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.460 -2.695 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.019 -1.058 -4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.818 -0.693 -6.475 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.538 -0.429 -5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.356 -3.144 -5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.935 -2.681 -7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.531 -2.677 -7.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.104 -1.101 -7.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.543 -1.551 -5.853 1.00 0.00 H new ATOM 311 N THR A 24 -10.233 -0.805 -0.932 1.00 0.00 N ATOM 312 CA THR A 24 -11.525 -0.692 -0.300 1.00 0.00 C ATOM 313 C THR A 24 -11.722 0.703 0.303 1.00 0.00 C ATOM 314 O THR A 24 -12.793 1.297 0.167 1.00 0.00 O ATOM 315 CB THR A 24 -11.665 -1.787 0.771 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.096 -3.009 0.161 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.633 -1.384 1.864 1.00 0.00 C ATOM 0 H THR A 24 -9.613 -1.482 -0.488 1.00 0.00 H new ATOM 0 HA THR A 24 -12.303 -0.830 -1.050 1.00 0.00 H new ATOM 0 HB THR A 24 -10.688 -1.931 1.232 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.182 -3.704 0.846 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.704 -2.184 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.277 -0.475 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.616 -1.202 1.430 1.00 0.00 H new ATOM 325 N ALA A 25 -10.681 1.233 0.940 1.00 0.00 N ATOM 326 CA ALA A 25 -10.738 2.580 1.496 1.00 0.00 C ATOM 327 C ALA A 25 -10.984 3.604 0.394 1.00 0.00 C ATOM 328 O ALA A 25 -11.808 4.509 0.540 1.00 0.00 O ATOM 329 CB ALA A 25 -9.457 2.905 2.249 1.00 0.00 C ATOM 0 H ALA A 25 -9.793 0.752 1.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.569 2.624 2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.520 3.914 2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.323 2.193 3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.608 2.841 1.568 1.00 0.00 H new ATOM 335 N ALA A 26 -10.262 3.451 -0.710 1.00 0.00 N ATOM 336 CA ALA A 26 -10.449 4.303 -1.877 1.00 0.00 C ATOM 337 C ALA A 26 -11.856 4.144 -2.444 1.00 0.00 C ATOM 338 O ALA A 26 -12.512 5.128 -2.789 1.00 0.00 O ATOM 339 CB ALA A 26 -9.411 3.973 -2.939 1.00 0.00 C ATOM 0 H ALA A 26 -9.538 2.741 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.321 5.341 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.561 4.616 -3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.412 4.136 -2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.515 2.930 -3.238 1.00 0.00 H new ATOM 345 N ASP A 27 -12.312 2.901 -2.519 1.00 0.00 N ATOM 346 CA ASP A 27 -13.635 2.581 -3.046 1.00 0.00 C ATOM 347 C ASP A 27 -14.720 3.290 -2.252 1.00 0.00 C ATOM 348 O ASP A 27 -15.536 4.031 -2.807 1.00 0.00 O ATOM 349 CB ASP A 27 -13.865 1.071 -2.986 1.00 0.00 C ATOM 350 CG ASP A 27 -14.755 0.558 -4.102 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.370 1.379 -4.816 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.843 -0.678 -4.271 1.00 0.00 O ATOM 0 H ASP A 27 -11.778 2.086 -2.217 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.682 2.920 -4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.903 0.561 -3.034 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.314 0.816 -2.026 1.00 0.00 H new ATOM 357 N ALA A 28 -14.703 3.074 -0.945 1.00 0.00 N ATOM 358 CA ALA A 28 -15.699 3.650 -0.057 1.00 0.00 C ATOM 359 C ALA A 28 -15.656 5.173 -0.088 1.00 0.00 C ATOM 360 O ALA A 28 -16.695 5.824 -0.055 1.00 0.00 O ATOM 361 CB ALA A 28 -15.495 3.140 1.360 1.00 0.00 C ATOM 0 H ALA A 28 -14.004 2.499 -0.474 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.684 3.339 -0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.247 3.578 2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.590 2.054 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.501 3.421 1.708 1.00 0.00 H new