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 -1:sc= 0.857 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 80:sc= 0.265 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.871 -11.357 1.158 1.00 0.00 N ATOM 163 CA THR A 13 0.708 -11.219 2.039 1.00 0.00 C ATOM 164 C THR A 13 0.650 -9.858 2.731 1.00 0.00 C ATOM 165 O THR A 13 -0.421 -9.255 2.839 1.00 0.00 O ATOM 166 CB THR A 13 0.709 -12.327 3.103 1.00 0.00 C ATOM 167 OG1 THR A 13 1.752 -13.265 2.810 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.631 -13.045 3.140 1.00 0.00 C ATOM 0 HA THR A 13 -0.174 -11.307 1.404 1.00 0.00 H new ATOM 0 HB THR A 13 0.881 -11.874 4.079 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.217 -12.992 1.991 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.605 -13.825 3.901 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.420 -12.331 3.378 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.830 -13.494 2.167 1.00 0.00 H new ATOM 176 N ALA A 14 1.804 -9.370 3.172 1.00 0.00 N ATOM 177 CA ALA A 14 1.881 -8.088 3.863 1.00 0.00 C ATOM 178 C ALA A 14 1.354 -6.957 2.979 1.00 0.00 C ATOM 179 O ALA A 14 0.405 -6.260 3.341 1.00 0.00 O ATOM 180 CB ALA A 14 3.317 -7.811 4.286 1.00 0.00 C ATOM 0 H ALA A 14 2.701 -9.844 3.063 1.00 0.00 H new ATOM 0 HA ALA A 14 1.253 -8.137 4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.366 -6.852 4.801 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.658 -8.601 4.956 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.957 -7.782 3.404 1.00 0.00 H new ATOM 186 N ALA A 15 1.975 -6.792 1.819 1.00 0.00 N ATOM 187 CA ALA A 15 1.574 -5.764 0.865 1.00 0.00 C ATOM 188 C ALA A 15 0.223 -6.080 0.225 1.00 0.00 C ATOM 189 O ALA A 15 -0.500 -5.176 -0.194 1.00 0.00 O ATOM 190 CB ALA A 15 2.641 -5.606 -0.205 1.00 0.00 C ATOM 0 H ALA A 15 2.764 -7.361 1.513 1.00 0.00 H new ATOM 0 HA ALA A 15 1.466 -4.826 1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.334 -4.837 -0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.583 -5.316 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.772 -6.552 -0.731 1.00 0.00 H new ATOM 196 N ASP A 16 -0.122 -7.360 0.173 1.00 0.00 N ATOM 197 CA ASP A 16 -1.362 -7.803 -0.465 1.00 0.00 C ATOM 198 C ASP A 16 -2.567 -7.343 0.338 1.00 0.00 C ATOM 199 O ASP A 16 -3.576 -6.906 -0.217 1.00 0.00 O ATOM 200 CB ASP A 16 -1.387 -9.327 -0.595 1.00 0.00 C ATOM 201 CG ASP A 16 -2.022 -9.788 -1.890 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.532 -9.395 -2.972 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.013 -10.543 -1.840 1.00 0.00 O ATOM 0 H ASP A 16 0.440 -8.115 0.566 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.405 -7.361 -1.460 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.368 -9.710 -0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.935 -9.751 0.246 1.00 0.00 H new ATOM 208 N ALA A 17 -2.449 -7.447 1.653 1.00 0.00 N ATOM 209 CA ALA A 17 -3.494 -6.992 2.549 1.00 0.00 C ATOM 210 C ALA A 17 -3.666 -5.484 2.442 1.00 0.00 C ATOM 211 O ALA A 17 -4.783 -4.969 2.475 1.00 0.00 O ATOM 212 CB ALA A 17 -3.178 -7.390 3.981 1.00 0.00 C ATOM 0 H ALA A 17 -1.635 -7.845 2.122 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.430 -7.469 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.973 -7.040 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.102 -8.475 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.232 -6.940 4.283 1.00 0.00 H new ATOM 218 N LEU A 18 -2.549 -4.788 2.274 1.00 0.00 N ATOM 219 CA LEU A 18 -2.546 -3.334 2.191 1.00 0.00 C ATOM 220 C LEU A 18 -3.193 -2.860 0.898 1.00 0.00 C ATOM 221 O LEU A 18 -4.055 -1.986 0.916 1.00 0.00 O ATOM 222 CB LEU A 18 -1.117 -2.803 2.270 1.00 0.00 C ATOM 223 CG LEU A 18 -0.453 -2.915 3.640 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.843 -2.130 3.645 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.386 -2.419 4.738 1.00 0.00 C ATOM 0 H LEU A 18 -1.625 -5.213 2.192 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.123 -2.949 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.507 -3.340 1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.120 -1.755 1.971 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.233 -3.964 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.314 -2.212 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.514 -2.530 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.634 -1.082 3.429 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.890 -2.509 5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.639 -1.375 4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.296 -3.018 4.740 1.00 0.00 H new ATOM 237 N ALA A 19 -2.762 -3.443 -0.217 1.00 0.00 N ATOM 238 CA ALA A 19 -3.302 -3.100 -1.530 1.00 0.00 C ATOM 239 C ALA A 19 -4.824 -3.203 -1.544 1.00 0.00 C ATOM 240 O ALA A 19 -5.514 -2.349 -2.105 1.00 0.00 O ATOM 241 CB ALA A 19 -2.701 -4.004 -2.596 1.00 0.00 C ATOM 0 H ALA A 19 -2.036 -4.159 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.033 -2.066 -1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.111 -3.739 -3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.618 -3.879 -2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.943 -5.043 -2.371 1.00 0.00 H new ATOM 247 N ALA A 20 -5.341 -4.250 -0.919 1.00 0.00 N ATOM 248 CA ALA A 20 -6.779 -4.448 -0.833 1.00 0.00 C ATOM 249 C ALA A 20 -7.413 -3.454 0.135 1.00 0.00 C ATOM 250 O ALA A 20 -8.410 -2.815 -0.189 1.00 0.00 O ATOM 251 CB ALA A 20 -7.086 -5.873 -0.414 1.00 0.00 C ATOM 0 H ALA A 20 -4.786 -4.975 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.209 -4.272 -1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.166 -6.010 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.674 -6.565 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.640 -6.070 0.561 1.00 0.00 H new ATOM 257 N ALA A 21 -6.814 -3.309 1.313 1.00 0.00 N ATOM 258 CA ALA A 21 -7.348 -2.425 2.346 1.00 0.00 C ATOM 259 C ALA A 21 -7.383 -0.972 1.883 1.00 0.00 C ATOM 260 O ALA A 21 -8.303 -0.223 2.221 1.00 0.00 O ATOM 261 CB ALA A 21 -6.534 -2.550 3.625 1.00 0.00 C ATOM 0 H ALA A 21 -5.956 -3.793 1.577 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.374 -2.735 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.945 -1.885 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.575 -3.579 3.983 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.498 -2.276 3.425 1.00 0.00 H new ATOM 267 N LYS A 22 -6.379 -0.572 1.116 1.00 0.00 N ATOM 268 CA LYS A 22 -6.324 0.781 0.585 1.00 0.00 C ATOM 269 C LYS A 22 -7.366 0.968 -0.513 1.00 0.00 C ATOM 270 O LYS A 22 -8.034 1.999 -0.581 1.00 0.00 O ATOM 271 CB LYS A 22 -4.927 1.088 0.049 1.00 0.00 C ATOM 272 CG LYS A 22 -4.075 1.928 0.990 1.00 0.00 C ATOM 273 CD LYS A 22 -4.366 1.625 2.453 1.00 0.00 C ATOM 274 CE LYS A 22 -3.107 1.222 3.201 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.852 2.104 4.372 1.00 0.00 N ATOM 0 H LYS A 22 -5.593 -1.164 0.848 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.546 1.477 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.411 0.149 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.021 1.610 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.020 1.743 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.257 2.985 0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.806 2.503 2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.102 0.824 2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.199 0.189 3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.254 1.262 2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.984 1.796 4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.739 3.086 4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.655 2.047 5.031 1.00 0.00 H new ATOM 289 N LYS A 23 -7.510 -0.048 -1.359 1.00 0.00 N ATOM 290 CA LYS A 23 -8.482 -0.010 -2.444 1.00 0.00 C ATOM 291 C LYS A 23 -9.893 0.043 -1.881 1.00 0.00 C ATOM 292 O LYS A 23 -10.747 0.764 -2.386 1.00 0.00 O ATOM 293 CB LYS A 23 -8.325 -1.229 -3.354 1.00 0.00 C ATOM 294 CG LYS A 23 -8.849 -1.005 -4.764 1.00 0.00 C ATOM 295 CD LYS A 23 -7.797 -0.364 -5.661 1.00 0.00 C ATOM 296 CE LYS A 23 -7.987 1.143 -5.767 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.067 1.503 -6.726 1.00 0.00 N ATOM 0 H LYS A 23 -6.964 -0.909 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.302 0.887 -3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.271 -1.501 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.850 -2.074 -2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.161 -1.958 -5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.733 -0.368 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.804 -0.578 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.848 -0.808 -6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.225 1.548 -4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.052 1.605 -6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.163 2.538 -6.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.828 1.139 -7.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.965 1.084 -6.411 1.00 0.00 H new ATOM 311 N THR A 24 -10.116 -0.721 -0.825 1.00 0.00 N ATOM 312 CA THR A 24 -11.375 -0.735 -0.127 1.00 0.00 C ATOM 313 C THR A 24 -11.713 0.654 0.428 1.00 0.00 C ATOM 314 O THR A 24 -12.858 1.111 0.341 1.00 0.00 O ATOM 315 CB THR A 24 -11.298 -1.760 1.010 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.331 -3.090 0.478 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.422 -1.571 1.998 1.00 0.00 C ATOM 0 H THR A 24 -9.418 -1.351 -0.431 1.00 0.00 H new ATOM 0 HA THR A 24 -12.167 -1.012 -0.823 1.00 0.00 H new ATOM 0 HB THR A 24 -10.356 -1.606 1.537 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.442 -3.330 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.338 -2.314 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.363 -0.572 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.378 -1.691 1.489 1.00 0.00 H new ATOM 325 N ALA A 25 -10.709 1.325 0.987 1.00 0.00 N ATOM 326 CA ALA A 25 -10.885 2.673 1.520 1.00 0.00 C ATOM 327 C ALA A 25 -11.208 3.656 0.399 1.00 0.00 C ATOM 328 O ALA A 25 -12.121 4.476 0.520 1.00 0.00 O ATOM 329 CB ALA A 25 -9.636 3.109 2.272 1.00 0.00 C ATOM 0 H ALA A 25 -9.763 0.956 1.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.724 2.664 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.780 4.116 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.449 2.421 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.782 3.103 1.594 1.00 0.00 H new ATOM 335 N ALA A 26 -10.455 3.560 -0.691 1.00 0.00 N ATOM 336 CA ALA A 26 -10.692 4.391 -1.868 1.00 0.00 C ATOM 337 C ALA A 26 -12.082 4.126 -2.437 1.00 0.00 C ATOM 338 O ALA A 26 -12.786 5.050 -2.846 1.00 0.00 O ATOM 339 CB ALA A 26 -9.628 4.127 -2.922 1.00 0.00 C ATOM 0 H ALA A 26 -9.672 2.913 -0.785 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.636 5.438 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.817 4.753 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.645 4.361 -2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.659 3.078 -3.215 1.00 0.00 H new ATOM 345 N ASP A 27 -12.465 2.855 -2.447 1.00 0.00 N ATOM 346 CA ASP A 27 -13.791 2.435 -2.893 1.00 0.00 C ATOM 347 C ASP A 27 -14.867 3.176 -2.122 1.00 0.00 C ATOM 348 O ASP A 27 -15.785 3.752 -2.706 1.00 0.00 O ATOM 349 CB ASP A 27 -13.966 0.928 -2.683 1.00 0.00 C ATOM 350 CG ASP A 27 -15.148 0.370 -3.450 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.277 0.402 -2.915 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.960 -0.111 -4.586 1.00 0.00 O ATOM 0 H ASP A 27 -11.867 2.086 -2.147 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.885 2.667 -3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.058 0.413 -2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.098 0.725 -1.620 1.00 0.00 H new ATOM 357 N ALA A 28 -14.726 3.173 -0.807 1.00 0.00 N ATOM 358 CA ALA A 28 -15.683 3.831 0.075 1.00 0.00 C ATOM 359 C ALA A 28 -15.740 5.331 -0.197 1.00 0.00 C ATOM 360 O ALA A 28 -16.811 5.939 -0.164 1.00 0.00 O ATOM 361 CB ALA A 28 -15.324 3.569 1.531 1.00 0.00 C ATOM 0 H ALA A 28 -13.953 2.719 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.670 3.415 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.046 4.066 2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.342 2.496 1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.326 3.957 1.735 1.00 0.00 H new