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 11:sc= 0.683 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 1.767 -11.277 1.556 1.00 0.00 N ATOM 163 CA THR A 13 0.914 -11.068 2.716 1.00 0.00 C ATOM 164 C THR A 13 0.779 -9.590 3.079 1.00 0.00 C ATOM 165 O THR A 13 -0.331 -9.056 3.106 1.00 0.00 O ATOM 166 CB THR A 13 1.434 -11.848 3.933 1.00 0.00 C ATOM 167 OG1 THR A 13 2.250 -12.945 3.492 1.00 0.00 O ATOM 168 CG2 THR A 13 0.275 -12.369 4.772 1.00 0.00 C ATOM 0 HA THR A 13 -0.073 -11.441 2.442 1.00 0.00 H new ATOM 0 HB THR A 13 2.031 -11.176 4.549 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.431 -12.854 2.533 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.664 -12.919 5.629 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.327 -11.530 5.122 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.343 -13.032 4.167 1.00 0.00 H new ATOM 176 N ALA A 14 1.907 -8.933 3.339 1.00 0.00 N ATOM 177 CA ALA A 14 1.899 -7.547 3.813 1.00 0.00 C ATOM 178 C ALA A 14 1.350 -6.590 2.758 1.00 0.00 C ATOM 179 O ALA A 14 0.336 -5.921 2.977 1.00 0.00 O ATOM 180 CB ALA A 14 3.301 -7.125 4.233 1.00 0.00 C ATOM 0 H ALA A 14 2.838 -9.335 3.230 1.00 0.00 H new ATOM 0 HA ALA A 14 1.237 -7.498 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.281 -6.093 4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.651 -7.774 5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.976 -7.206 3.381 1.00 0.00 H new ATOM 186 N ALA A 15 2.019 -6.531 1.615 1.00 0.00 N ATOM 187 CA ALA A 15 1.606 -5.652 0.527 1.00 0.00 C ATOM 188 C ALA A 15 0.249 -6.061 -0.035 1.00 0.00 C ATOM 189 O ALA A 15 -0.466 -5.238 -0.608 1.00 0.00 O ATOM 190 CB ALA A 15 2.656 -5.645 -0.572 1.00 0.00 C ATOM 0 H ALA A 15 2.853 -7.083 1.416 1.00 0.00 H new ATOM 0 HA ALA A 15 1.508 -4.644 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.335 -4.985 -1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.604 -5.289 -0.168 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.783 -6.656 -0.960 1.00 0.00 H new ATOM 196 N ASP A 16 -0.105 -7.328 0.142 1.00 0.00 N ATOM 197 CA ASP A 16 -1.376 -7.846 -0.351 1.00 0.00 C ATOM 198 C ASP A 16 -2.531 -7.312 0.479 1.00 0.00 C ATOM 199 O ASP A 16 -3.559 -6.898 -0.060 1.00 0.00 O ATOM 200 CB ASP A 16 -1.388 -9.369 -0.307 1.00 0.00 C ATOM 201 CG ASP A 16 -2.025 -9.975 -1.540 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.257 -9.842 -1.706 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.299 -10.583 -2.354 1.00 0.00 O ATOM 0 H ASP A 16 0.471 -8.017 0.624 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.493 -7.515 -1.383 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.366 -9.735 -0.212 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.930 -9.700 0.579 1.00 0.00 H new ATOM 208 N ALA A 17 -2.352 -7.323 1.794 1.00 0.00 N ATOM 209 CA ALA A 17 -3.365 -6.822 2.710 1.00 0.00 C ATOM 210 C ALA A 17 -3.668 -5.361 2.419 1.00 0.00 C ATOM 211 O ALA A 17 -4.824 -4.975 2.244 1.00 0.00 O ATOM 212 CB ALA A 17 -2.900 -6.981 4.150 1.00 0.00 C ATOM 0 H ALA A 17 -1.510 -7.675 2.250 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.276 -7.403 2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.668 -6.602 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.721 -8.035 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.978 -6.420 4.299 1.00 0.00 H new ATOM 218 N LEU A 18 -2.615 -4.558 2.338 1.00 0.00 N ATOM 219 CA LEU A 18 -2.754 -3.132 2.089 1.00 0.00 C ATOM 220 C LEU A 18 -3.356 -2.866 0.718 1.00 0.00 C ATOM 221 O LEU A 18 -4.099 -1.904 0.543 1.00 0.00 O ATOM 222 CB LEU A 18 -1.399 -2.434 2.195 1.00 0.00 C ATOM 223 CG LEU A 18 -0.628 -2.694 3.485 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.775 -2.136 3.366 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.344 -2.074 4.677 1.00 0.00 C ATOM 0 H LEU A 18 -1.651 -4.874 2.442 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.427 -2.732 2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.781 -2.747 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.554 -1.360 2.095 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.572 -3.771 3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.321 -2.325 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.290 -2.619 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.725 -1.062 3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.776 -2.272 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.430 -0.997 4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.340 -2.508 4.769 1.00 0.00 H new ATOM 237 N ALA A 19 -3.020 -3.710 -0.252 1.00 0.00 N ATOM 238 CA ALA A 19 -3.539 -3.566 -1.607 1.00 0.00 C ATOM 239 C ALA A 19 -5.062 -3.560 -1.609 1.00 0.00 C ATOM 240 O ALA A 19 -5.687 -2.633 -2.124 1.00 0.00 O ATOM 241 CB ALA A 19 -3.011 -4.677 -2.503 1.00 0.00 C ATOM 0 H ALA A 19 -2.390 -4.502 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.195 -2.610 -2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.409 -4.553 -3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.922 -4.632 -2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.323 -5.643 -2.106 1.00 0.00 H new ATOM 247 N ALA A 20 -5.650 -4.587 -1.006 1.00 0.00 N ATOM 248 CA ALA A 20 -7.099 -4.710 -0.946 1.00 0.00 C ATOM 249 C ALA A 20 -7.703 -3.684 0.010 1.00 0.00 C ATOM 250 O ALA A 20 -8.722 -3.062 -0.296 1.00 0.00 O ATOM 251 CB ALA A 20 -7.489 -6.118 -0.522 1.00 0.00 C ATOM 0 H ALA A 20 -5.143 -5.347 -0.552 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.495 -4.515 -1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.575 -6.198 -0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.100 -6.836 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.072 -6.330 0.462 1.00 0.00 H new ATOM 257 N ALA A 21 -7.058 -3.502 1.159 1.00 0.00 N ATOM 258 CA ALA A 21 -7.563 -2.603 2.191 1.00 0.00 C ATOM 259 C ALA A 21 -7.610 -1.161 1.702 1.00 0.00 C ATOM 260 O ALA A 21 -8.609 -0.465 1.891 1.00 0.00 O ATOM 261 CB ALA A 21 -6.712 -2.701 3.445 1.00 0.00 C ATOM 0 H ALA A 21 -6.182 -3.967 1.399 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.581 -2.912 2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.103 -2.024 4.204 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.737 -3.723 3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.684 -2.427 3.209 1.00 0.00 H new ATOM 267 N LYS A 22 -6.540 -0.719 1.048 1.00 0.00 N ATOM 268 CA LYS A 22 -6.465 0.648 0.558 1.00 0.00 C ATOM 269 C LYS A 22 -7.390 0.835 -0.639 1.00 0.00 C ATOM 270 O LYS A 22 -7.961 1.907 -0.828 1.00 0.00 O ATOM 271 CB LYS A 22 -5.023 1.014 0.188 1.00 0.00 C ATOM 272 CG LYS A 22 -4.282 1.804 1.265 1.00 0.00 C ATOM 273 CD LYS A 22 -4.909 1.636 2.644 1.00 0.00 C ATOM 274 CE LYS A 22 -3.896 1.150 3.669 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.361 1.385 5.063 1.00 0.00 N ATOM 0 H LYS A 22 -5.717 -1.287 0.847 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.791 1.317 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.470 0.098 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.033 1.597 -0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.242 1.479 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.277 2.861 0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.329 2.587 2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.735 0.927 2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.713 0.086 3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.946 1.662 3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.643 1.040 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.512 2.403 5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.254 0.876 5.221 1.00 0.00 H new ATOM 289 N LYS A 23 -7.539 -0.220 -1.435 1.00 0.00 N ATOM 290 CA LYS A 23 -8.450 -0.193 -2.573 1.00 0.00 C ATOM 291 C LYS A 23 -9.888 -0.002 -2.103 1.00 0.00 C ATOM 292 O LYS A 23 -10.614 0.839 -2.626 1.00 0.00 O ATOM 293 CB LYS A 23 -8.338 -1.486 -3.383 1.00 0.00 C ATOM 294 CG LYS A 23 -8.953 -1.382 -4.766 1.00 0.00 C ATOM 295 CD LYS A 23 -8.041 -0.633 -5.722 1.00 0.00 C ATOM 296 CE LYS A 23 -7.192 -1.591 -6.533 1.00 0.00 C ATOM 297 NZ LYS A 23 -5.903 -0.980 -6.939 1.00 0.00 N ATOM 0 H LYS A 23 -7.041 -1.102 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.171 0.647 -3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.286 -1.756 -3.480 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.825 -2.293 -2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.149 -2.381 -5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.914 -0.871 -4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.640 -0.017 -6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.396 0.042 -5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.999 -2.490 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.742 -1.901 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.352 -1.667 -7.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.086 -0.136 -7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.366 -0.707 -6.091 1.00 0.00 H new ATOM 311 N THR A 24 -10.279 -0.787 -1.109 1.00 0.00 N ATOM 312 CA THR A 24 -11.607 -0.710 -0.544 1.00 0.00 C ATOM 313 C THR A 24 -11.821 0.642 0.144 1.00 0.00 C ATOM 314 O THR A 24 -12.884 1.250 0.018 1.00 0.00 O ATOM 315 CB THR A 24 -11.820 -1.881 0.439 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.372 -3.007 -0.254 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.723 -1.496 1.592 1.00 0.00 C ATOM 0 H THR A 24 -9.682 -1.492 -0.676 1.00 0.00 H new ATOM 0 HA THR A 24 -12.344 -0.791 -1.343 1.00 0.00 H new ATOM 0 HB THR A 24 -10.846 -2.143 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.503 -3.747 0.376 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.846 -2.349 2.259 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.278 -0.667 2.142 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.697 -1.194 1.206 1.00 0.00 H new ATOM 325 N ALA A 25 -10.799 1.117 0.851 1.00 0.00 N ATOM 326 CA ALA A 25 -10.858 2.423 1.495 1.00 0.00 C ATOM 327 C ALA A 25 -11.076 3.525 0.464 1.00 0.00 C ATOM 328 O ALA A 25 -11.976 4.353 0.606 1.00 0.00 O ATOM 329 CB ALA A 25 -9.588 2.682 2.292 1.00 0.00 C ATOM 0 H ALA A 25 -9.921 0.616 0.992 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.704 2.427 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.649 3.662 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.476 1.915 3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.727 2.656 1.624 1.00 0.00 H new ATOM 335 N ALA A 26 -10.246 3.522 -0.575 1.00 0.00 N ATOM 336 CA ALA A 26 -10.371 4.484 -1.664 1.00 0.00 C ATOM 337 C ALA A 26 -11.736 4.368 -2.335 1.00 0.00 C ATOM 338 O ALA A 26 -12.365 5.374 -2.663 1.00 0.00 O ATOM 339 CB ALA A 26 -9.255 4.279 -2.678 1.00 0.00 C ATOM 0 H ALA A 26 -9.477 2.861 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.284 5.488 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.360 5.003 -3.486 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.290 4.417 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.315 3.270 -3.086 1.00 0.00 H new ATOM 345 N ASP A 27 -12.188 3.133 -2.514 1.00 0.00 N ATOM 346 CA ASP A 27 -13.486 2.854 -3.120 1.00 0.00 C ATOM 347 C ASP A 27 -14.607 3.492 -2.312 1.00 0.00 C ATOM 348 O ASP A 27 -15.404 4.268 -2.837 1.00 0.00 O ATOM 349 CB ASP A 27 -13.715 1.342 -3.210 1.00 0.00 C ATOM 350 CG ASP A 27 -14.775 0.970 -4.227 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.970 1.228 -3.974 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.418 0.398 -5.277 1.00 0.00 O ATOM 0 H ASP A 27 -11.668 2.298 -2.244 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.490 3.280 -4.123 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.778 0.852 -3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.009 0.964 -2.231 1.00 0.00 H new ATOM 357 N ALA A 28 -14.643 3.176 -1.023 1.00 0.00 N ATOM 358 CA ALA A 28 -15.680 3.681 -0.133 1.00 0.00 C ATOM 359 C ALA A 28 -15.607 5.196 -0.001 1.00 0.00 C ATOM 360 O ALA A 28 -16.632 5.864 0.120 1.00 0.00 O ATOM 361 CB ALA A 28 -15.561 3.025 1.233 1.00 0.00 C ATOM 0 H ALA A 28 -13.961 2.568 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.648 3.430 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.341 3.410 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.673 1.946 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.583 3.249 1.660 1.00 0.00 H new