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 16:sc= 0.654 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 1.768 -11.277 1.747 1.00 0.00 N ATOM 163 CA THR A 13 0.506 -10.942 2.395 1.00 0.00 C ATOM 164 C THR A 13 0.468 -9.513 2.944 1.00 0.00 C ATOM 165 O THR A 13 -0.604 -8.914 3.023 1.00 0.00 O ATOM 166 CB THR A 13 0.195 -11.933 3.527 1.00 0.00 C ATOM 167 OG1 THR A 13 0.809 -13.200 3.244 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.304 -12.118 3.680 1.00 0.00 C ATOM 0 HA THR A 13 -0.256 -11.012 1.619 1.00 0.00 H new ATOM 0 HB THR A 13 0.595 -11.532 4.458 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.486 -13.086 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.503 -12.823 4.487 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.767 -11.159 3.914 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.720 -12.504 2.749 1.00 0.00 H new ATOM 176 N ALA A 14 1.620 -8.955 3.302 1.00 0.00 N ATOM 177 CA ALA A 14 1.661 -7.593 3.831 1.00 0.00 C ATOM 178 C ALA A 14 1.217 -6.608 2.760 1.00 0.00 C ATOM 179 O ALA A 14 0.334 -5.780 2.987 1.00 0.00 O ATOM 180 CB ALA A 14 3.054 -7.239 4.332 1.00 0.00 C ATOM 0 H ALA A 14 2.528 -9.416 3.238 1.00 0.00 H new ATOM 0 HA ALA A 14 0.977 -7.534 4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.053 -6.220 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.341 -7.929 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.766 -7.314 3.510 1.00 0.00 H new ATOM 186 N ALA A 15 1.817 -6.727 1.582 1.00 0.00 N ATOM 187 CA ALA A 15 1.450 -5.889 0.450 1.00 0.00 C ATOM 188 C ALA A 15 0.089 -6.304 -0.100 1.00 0.00 C ATOM 189 O ALA A 15 -0.655 -5.481 -0.634 1.00 0.00 O ATOM 190 CB ALA A 15 2.512 -5.975 -0.636 1.00 0.00 C ATOM 0 H ALA A 15 2.561 -7.397 1.387 1.00 0.00 H new ATOM 0 HA ALA A 15 1.384 -4.855 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.225 -5.343 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.468 -5.636 -0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.605 -7.007 -0.973 1.00 0.00 H new ATOM 196 N ASP A 16 -0.234 -7.583 0.058 1.00 0.00 N ATOM 197 CA ASP A 16 -1.507 -8.122 -0.412 1.00 0.00 C ATOM 198 C ASP A 16 -2.661 -7.504 0.361 1.00 0.00 C ATOM 199 O ASP A 16 -3.677 -7.111 -0.217 1.00 0.00 O ATOM 200 CB ASP A 16 -1.541 -9.643 -0.254 1.00 0.00 C ATOM 201 CG ASP A 16 -2.226 -10.328 -1.418 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.233 -9.786 -1.930 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.763 -11.408 -1.830 1.00 0.00 O ATOM 0 H ASP A 16 0.371 -8.269 0.510 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.609 -7.874 -1.469 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.522 -10.019 -0.163 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.059 -9.898 0.670 1.00 0.00 H new ATOM 208 N ALA A 17 -2.494 -7.419 1.675 1.00 0.00 N ATOM 209 CA ALA A 17 -3.499 -6.823 2.535 1.00 0.00 C ATOM 210 C ALA A 17 -3.564 -5.324 2.296 1.00 0.00 C ATOM 211 O ALA A 17 -4.639 -4.732 2.332 1.00 0.00 O ATOM 212 CB ALA A 17 -3.200 -7.115 3.998 1.00 0.00 C ATOM 0 H ALA A 17 -1.667 -7.758 2.166 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.467 -7.262 2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.967 -6.658 4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.194 -8.193 4.160 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.225 -6.703 4.259 1.00 0.00 H new ATOM 218 N LEU A 18 -2.408 -4.722 2.032 1.00 0.00 N ATOM 219 CA LEU A 18 -2.332 -3.294 1.747 1.00 0.00 C ATOM 220 C LEU A 18 -3.128 -2.959 0.497 1.00 0.00 C ATOM 221 O LEU A 18 -3.902 -2.001 0.483 1.00 0.00 O ATOM 222 CB LEU A 18 -0.881 -2.859 1.554 1.00 0.00 C ATOM 223 CG LEU A 18 -0.061 -2.749 2.833 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.335 -2.253 2.518 1.00 0.00 C ATOM 225 CD2 LEU A 18 -0.740 -1.824 3.828 1.00 0.00 C ATOM 0 H LEU A 18 -1.509 -5.203 2.010 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.754 -2.759 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.391 -3.569 0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.872 -1.892 1.052 1.00 0.00 H new ATOM 0 HG LEU A 18 0.012 -3.739 3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.911 -2.179 3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.825 -2.951 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.275 -1.272 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.138 -1.760 4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.844 -0.831 3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.726 -2.216 4.075 1.00 0.00 H new ATOM 237 N ALA A 19 -2.927 -3.757 -0.546 1.00 0.00 N ATOM 238 CA ALA A 19 -3.634 -3.579 -1.809 1.00 0.00 C ATOM 239 C ALA A 19 -5.141 -3.513 -1.589 1.00 0.00 C ATOM 240 O ALA A 19 -5.795 -2.562 -2.009 1.00 0.00 O ATOM 241 CB ALA A 19 -3.286 -4.704 -2.775 1.00 0.00 C ATOM 0 H ALA A 19 -2.274 -4.540 -0.541 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.315 -2.632 -2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.822 -4.557 -3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.213 -4.701 -2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.574 -5.660 -2.339 1.00 0.00 H new ATOM 247 N ALA A 20 -5.676 -4.513 -0.902 1.00 0.00 N ATOM 248 CA ALA A 20 -7.112 -4.599 -0.666 1.00 0.00 C ATOM 249 C ALA A 20 -7.595 -3.509 0.287 1.00 0.00 C ATOM 250 O ALA A 20 -8.572 -2.815 0.004 1.00 0.00 O ATOM 251 CB ALA A 20 -7.473 -5.973 -0.123 1.00 0.00 C ATOM 0 H ALA A 20 -5.136 -5.278 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.615 -4.447 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.548 -6.025 0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.184 -6.737 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.946 -6.143 0.816 1.00 0.00 H new ATOM 257 N ALA A 21 -6.898 -3.353 1.409 1.00 0.00 N ATOM 258 CA ALA A 21 -7.309 -2.411 2.446 1.00 0.00 C ATOM 259 C ALA A 21 -7.309 -0.974 1.942 1.00 0.00 C ATOM 260 O ALA A 21 -8.277 -0.239 2.147 1.00 0.00 O ATOM 261 CB ALA A 21 -6.410 -2.533 3.663 1.00 0.00 C ATOM 0 H ALA A 21 -6.044 -3.868 1.624 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.331 -2.666 2.726 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.731 -1.823 4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.472 -3.546 4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.380 -2.317 3.378 1.00 0.00 H new ATOM 267 N LYS A 22 -6.233 -0.579 1.273 1.00 0.00 N ATOM 268 CA LYS A 22 -6.100 0.786 0.796 1.00 0.00 C ATOM 269 C LYS A 22 -7.062 1.044 -0.354 1.00 0.00 C ATOM 270 O LYS A 22 -7.642 2.124 -0.458 1.00 0.00 O ATOM 271 CB LYS A 22 -4.659 1.061 0.365 1.00 0.00 C ATOM 272 CG LYS A 22 -3.797 1.640 1.477 1.00 0.00 C ATOM 273 CD LYS A 22 -3.415 0.582 2.502 1.00 0.00 C ATOM 274 CE LYS A 22 -3.172 1.194 3.872 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.055 0.603 4.911 1.00 0.00 N ATOM 0 H LYS A 22 -5.443 -1.185 1.050 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.351 1.465 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.209 0.133 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.665 1.752 -0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.894 2.074 1.049 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.336 2.448 1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.208 -0.162 2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.517 0.061 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.130 1.046 4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.340 2.270 3.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.857 1.048 5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.050 0.766 4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.878 -0.420 4.977 1.00 0.00 H new ATOM 289 N LYS A 23 -7.241 0.041 -1.208 1.00 0.00 N ATOM 290 CA LYS A 23 -8.184 0.143 -2.313 1.00 0.00 C ATOM 291 C LYS A 23 -9.598 0.341 -1.792 1.00 0.00 C ATOM 292 O LYS A 23 -10.297 1.255 -2.210 1.00 0.00 O ATOM 293 CB LYS A 23 -8.134 -1.109 -3.186 1.00 0.00 C ATOM 294 CG LYS A 23 -8.930 -0.986 -4.480 1.00 0.00 C ATOM 295 CD LYS A 23 -8.201 -1.616 -5.656 1.00 0.00 C ATOM 296 CE LYS A 23 -8.828 -1.210 -6.983 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.847 -0.536 -7.880 1.00 0.00 N ATOM 0 H LYS A 23 -6.746 -0.849 -1.155 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.900 1.006 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.095 -1.331 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.515 -1.955 -2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.901 -1.465 -4.356 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.119 0.066 -4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.154 -1.315 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.222 -2.702 -5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.227 -2.094 -7.481 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.669 -0.542 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.314 -0.276 -8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.485 0.321 -7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.057 -1.182 -8.078 1.00 0.00 H new ATOM 311 N THR A 24 -10.003 -0.517 -0.867 1.00 0.00 N ATOM 312 CA THR A 24 -11.337 -0.467 -0.299 1.00 0.00 C ATOM 313 C THR A 24 -11.602 0.885 0.375 1.00 0.00 C ATOM 314 O THR A 24 -12.699 1.433 0.257 1.00 0.00 O ATOM 315 CB THR A 24 -11.545 -1.644 0.687 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.395 -2.631 0.090 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.147 -1.191 2.003 1.00 0.00 C ATOM 0 H THR A 24 -9.417 -1.263 -0.492 1.00 0.00 H new ATOM 0 HA THR A 24 -12.061 -0.570 -1.108 1.00 0.00 H new ATOM 0 HB THR A 24 -10.563 -2.068 0.899 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.523 -3.374 0.716 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.274 -2.051 2.660 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.484 -0.467 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.117 -0.729 1.819 1.00 0.00 H new ATOM 325 N ALA A 25 -10.592 1.430 1.052 1.00 0.00 N ATOM 326 CA ALA A 25 -10.714 2.739 1.687 1.00 0.00 C ATOM 327 C ALA A 25 -11.022 3.821 0.653 1.00 0.00 C ATOM 328 O ALA A 25 -11.931 4.635 0.833 1.00 0.00 O ATOM 329 CB ALA A 25 -9.439 3.079 2.443 1.00 0.00 C ATOM 0 H ALA A 25 -9.682 0.985 1.174 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.543 2.699 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.544 4.058 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.260 2.326 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.598 3.097 1.749 1.00 0.00 H new ATOM 335 N ALA A 26 -10.256 3.829 -0.429 1.00 0.00 N ATOM 336 CA ALA A 26 -10.476 4.778 -1.510 1.00 0.00 C ATOM 337 C ALA A 26 -11.785 4.482 -2.234 1.00 0.00 C ATOM 338 O ALA A 26 -12.539 5.392 -2.572 1.00 0.00 O ATOM 339 CB ALA A 26 -9.311 4.744 -2.487 1.00 0.00 C ATOM 0 H ALA A 26 -9.477 3.189 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.544 5.777 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.489 5.459 -3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.391 5.006 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.217 3.742 -2.907 1.00 0.00 H new ATOM 345 N ASP A 27 -12.047 3.201 -2.449 1.00 0.00 N ATOM 346 CA ASP A 27 -13.235 2.743 -3.163 1.00 0.00 C ATOM 347 C ASP A 27 -14.517 3.149 -2.449 1.00 0.00 C ATOM 348 O ASP A 27 -15.413 3.742 -3.051 1.00 0.00 O ATOM 349 CB ASP A 27 -13.192 1.223 -3.309 1.00 0.00 C ATOM 350 CG ASP A 27 -14.047 0.718 -4.449 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.890 1.218 -5.580 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.868 -0.192 -4.218 1.00 0.00 O ATOM 0 H ASP A 27 -11.440 2.445 -2.133 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.235 3.215 -4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.161 0.907 -3.467 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.527 0.764 -2.379 1.00 0.00 H new ATOM 357 N ALA A 28 -14.595 2.836 -1.162 1.00 0.00 N ATOM 358 CA ALA A 28 -15.780 3.149 -0.364 1.00 0.00 C ATOM 359 C ALA A 28 -16.005 4.654 -0.287 1.00 0.00 C ATOM 360 O ALA A 28 -17.136 5.122 -0.146 1.00 0.00 O ATOM 361 CB ALA A 28 -15.650 2.561 1.030 1.00 0.00 C ATOM 0 H ALA A 28 -13.852 2.365 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.645 2.702 -0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.540 2.803 1.611 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.545 1.478 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.771 2.979 1.521 1.00 0.00 H new