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 -6:sc= 0.8 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0872 (180deg=-0.476) USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 1.31 (180deg=1.29) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.211 -11.051 1.859 1.00 0.00 N ATOM 163 CA THR A 13 1.004 -10.956 2.673 1.00 0.00 C ATOM 164 C THR A 13 0.665 -9.516 3.046 1.00 0.00 C ATOM 165 O THR A 13 -0.504 -9.119 3.029 1.00 0.00 O ATOM 166 CB THR A 13 1.175 -11.763 3.967 1.00 0.00 C ATOM 167 OG1 THR A 13 2.440 -12.445 3.948 1.00 0.00 O ATOM 168 CG2 THR A 13 0.048 -12.766 4.128 1.00 0.00 C ATOM 0 HA THR A 13 0.189 -11.357 2.071 1.00 0.00 H new ATOM 0 HB THR A 13 1.146 -11.076 4.813 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.867 -12.317 3.075 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.189 -13.327 5.052 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.905 -12.239 4.166 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.049 -13.454 3.282 1.00 0.00 H new ATOM 176 N ALA A 14 1.689 -8.743 3.373 1.00 0.00 N ATOM 177 CA ALA A 14 1.500 -7.362 3.791 1.00 0.00 C ATOM 178 C ALA A 14 0.962 -6.531 2.636 1.00 0.00 C ATOM 179 O ALA A 14 -0.079 -5.888 2.750 1.00 0.00 O ATOM 180 CB ALA A 14 2.808 -6.776 4.302 1.00 0.00 C ATOM 0 H ALA A 14 2.662 -9.049 3.357 1.00 0.00 H new ATOM 0 HA ALA A 14 0.773 -7.342 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.648 -5.743 4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.160 -7.358 5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.555 -6.806 3.509 1.00 0.00 H new ATOM 186 N ALA A 15 1.660 -6.586 1.509 1.00 0.00 N ATOM 187 CA ALA A 15 1.264 -5.840 0.324 1.00 0.00 C ATOM 188 C ALA A 15 -0.039 -6.384 -0.240 1.00 0.00 C ATOM 189 O ALA A 15 -0.815 -5.651 -0.845 1.00 0.00 O ATOM 190 CB ALA A 15 2.368 -5.892 -0.724 1.00 0.00 C ATOM 0 H ALA A 15 2.507 -7.142 1.392 1.00 0.00 H new ATOM 0 HA ALA A 15 1.103 -4.799 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.059 -5.330 -1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.279 -5.454 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.557 -6.929 -1.002 1.00 0.00 H new ATOM 196 N ASP A 16 -0.274 -7.671 -0.023 1.00 0.00 N ATOM 197 CA ASP A 16 -1.499 -8.326 -0.468 1.00 0.00 C ATOM 198 C ASP A 16 -2.701 -7.762 0.273 1.00 0.00 C ATOM 199 O ASP A 16 -3.706 -7.384 -0.335 1.00 0.00 O ATOM 200 CB ASP A 16 -1.414 -9.839 -0.229 1.00 0.00 C ATOM 201 CG ASP A 16 -1.987 -10.647 -1.376 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.550 -10.451 -2.529 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.869 -11.494 -1.127 1.00 0.00 O ATOM 0 H ASP A 16 0.375 -8.289 0.464 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.617 -8.139 -1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.372 -10.120 -0.077 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.948 -10.088 0.688 1.00 0.00 H new ATOM 208 N ALA A 17 -2.580 -7.700 1.591 1.00 0.00 N ATOM 209 CA ALA A 17 -3.640 -7.186 2.443 1.00 0.00 C ATOM 210 C ALA A 17 -3.829 -5.690 2.237 1.00 0.00 C ATOM 211 O ALA A 17 -4.951 -5.211 2.064 1.00 0.00 O ATOM 212 CB ALA A 17 -3.326 -7.479 3.901 1.00 0.00 C ATOM 0 H ALA A 17 -1.748 -8.003 2.097 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.569 -7.686 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.126 -7.090 4.531 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.242 -8.556 4.046 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.385 -7.001 4.174 1.00 0.00 H new ATOM 218 N LEU A 18 -2.723 -4.958 2.234 1.00 0.00 N ATOM 219 CA LEU A 18 -2.767 -3.507 2.130 1.00 0.00 C ATOM 220 C LEU A 18 -3.251 -3.053 0.762 1.00 0.00 C ATOM 221 O LEU A 18 -3.843 -1.981 0.644 1.00 0.00 O ATOM 222 CB LEU A 18 -1.396 -2.907 2.426 1.00 0.00 C ATOM 223 CG LEU A 18 -0.914 -3.101 3.860 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.591 -2.932 3.938 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.615 -2.133 4.800 1.00 0.00 C ATOM 0 H LEU A 18 -1.783 -5.347 2.303 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.481 -3.150 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.666 -3.350 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.426 -1.839 2.208 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.163 -4.115 4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.920 -3.073 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.074 -3.671 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.862 -1.930 3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.256 -2.289 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.402 -1.109 4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.691 -2.306 4.764 1.00 0.00 H new ATOM 237 N ALA A 19 -2.991 -3.851 -0.271 1.00 0.00 N ATOM 238 CA ALA A 19 -3.509 -3.555 -1.602 1.00 0.00 C ATOM 239 C ALA A 19 -5.028 -3.474 -1.565 1.00 0.00 C ATOM 240 O ALA A 19 -5.632 -2.551 -2.113 1.00 0.00 O ATOM 241 CB ALA A 19 -3.060 -4.609 -2.603 1.00 0.00 C ATOM 0 H ALA A 19 -2.429 -4.700 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.111 -2.592 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.458 -4.368 -3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.971 -4.629 -2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.429 -5.586 -2.292 1.00 0.00 H new ATOM 247 N ALA A 20 -5.638 -4.442 -0.892 1.00 0.00 N ATOM 248 CA ALA A 20 -7.080 -4.466 -0.734 1.00 0.00 C ATOM 249 C ALA A 20 -7.533 -3.379 0.233 1.00 0.00 C ATOM 250 O ALA A 20 -8.534 -2.706 -0.005 1.00 0.00 O ATOM 251 CB ALA A 20 -7.540 -5.835 -0.256 1.00 0.00 C ATOM 0 H ALA A 20 -5.152 -5.221 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.536 -4.270 -1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.624 -5.835 -0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.251 -6.591 -0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.075 -6.061 0.704 1.00 0.00 H new ATOM 257 N ALA A 21 -6.777 -3.204 1.314 1.00 0.00 N ATOM 258 CA ALA A 21 -7.109 -2.229 2.348 1.00 0.00 C ATOM 259 C ALA A 21 -7.125 -0.805 1.800 1.00 0.00 C ATOM 260 O ALA A 21 -8.069 -0.053 2.042 1.00 0.00 O ATOM 261 CB ALA A 21 -6.131 -2.332 3.505 1.00 0.00 C ATOM 0 H ALA A 21 -5.923 -3.730 1.497 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.113 -2.459 2.704 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.392 -1.599 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.178 -3.333 3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.120 -2.138 3.146 1.00 0.00 H new ATOM 267 N LYS A 22 -6.088 -0.437 1.059 1.00 0.00 N ATOM 268 CA LYS A 22 -5.992 0.902 0.506 1.00 0.00 C ATOM 269 C LYS A 22 -7.017 1.097 -0.603 1.00 0.00 C ATOM 270 O LYS A 22 -7.619 2.165 -0.724 1.00 0.00 O ATOM 271 CB LYS A 22 -4.581 1.151 -0.021 1.00 0.00 C ATOM 272 CG LYS A 22 -3.729 1.980 0.921 1.00 0.00 C ATOM 273 CD LYS A 22 -3.127 1.128 2.026 1.00 0.00 C ATOM 274 CE LYS A 22 -2.376 1.977 3.044 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.230 3.054 3.616 1.00 0.00 N ATOM 0 H LYS A 22 -5.304 -1.048 0.829 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.203 1.622 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.091 0.193 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.644 1.657 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.931 2.465 0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.336 2.771 1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.918 0.571 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.448 0.395 1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.011 1.339 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.502 2.422 2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.786 3.427 4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.334 3.820 2.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.167 2.667 3.848 1.00 0.00 H new ATOM 289 N LYS A 23 -7.225 0.053 -1.395 1.00 0.00 N ATOM 290 CA LYS A 23 -8.199 0.093 -2.477 1.00 0.00 C ATOM 291 C LYS A 23 -9.599 0.294 -1.922 1.00 0.00 C ATOM 292 O LYS A 23 -10.332 1.165 -2.373 1.00 0.00 O ATOM 293 CB LYS A 23 -8.152 -1.203 -3.290 1.00 0.00 C ATOM 294 CG LYS A 23 -8.947 -1.139 -4.583 1.00 0.00 C ATOM 295 CD LYS A 23 -9.902 -2.316 -4.707 1.00 0.00 C ATOM 296 CE LYS A 23 -11.313 -1.943 -4.285 1.00 0.00 C ATOM 297 NZ LYS A 23 -12.211 -1.747 -5.454 1.00 0.00 N ATOM 0 H LYS A 23 -6.730 -0.835 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.948 0.930 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.114 -1.438 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.534 -2.020 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.510 -0.206 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.263 -1.132 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.912 -2.669 -5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.544 -3.141 -4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.718 -2.726 -3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.284 -1.029 -3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.171 -1.527 -5.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.858 -0.960 -6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.233 -2.616 -6.024 1.00 0.00 H new ATOM 311 N THR A 24 -9.950 -0.516 -0.937 1.00 0.00 N ATOM 312 CA THR A 24 -11.264 -0.486 -0.339 1.00 0.00 C ATOM 313 C THR A 24 -11.543 0.865 0.328 1.00 0.00 C ATOM 314 O THR A 24 -12.624 1.425 0.167 1.00 0.00 O ATOM 315 CB THR A 24 -11.388 -1.640 0.672 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.829 -2.825 0.002 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.337 -1.306 1.802 1.00 0.00 C ATOM 0 H THR A 24 -9.326 -1.213 -0.532 1.00 0.00 H new ATOM 0 HA THR A 24 -12.011 -0.614 -1.122 1.00 0.00 H new ATOM 0 HB THR A 24 -10.403 -1.804 1.108 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.905 -3.557 0.649 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.393 -2.149 2.491 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.974 -0.426 2.334 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.328 -1.102 1.397 1.00 0.00 H new ATOM 325 N ALA A 25 -10.560 1.389 1.055 1.00 0.00 N ATOM 326 CA ALA A 25 -10.699 2.685 1.713 1.00 0.00 C ATOM 327 C ALA A 25 -11.020 3.778 0.698 1.00 0.00 C ATOM 328 O ALA A 25 -11.942 4.575 0.893 1.00 0.00 O ATOM 329 CB ALA A 25 -9.430 3.026 2.476 1.00 0.00 C ATOM 0 H ALA A 25 -9.658 0.936 1.203 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.527 2.624 2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.547 3.995 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.243 2.262 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.589 3.066 1.784 1.00 0.00 H new ATOM 335 N ALA A 26 -10.256 3.802 -0.387 1.00 0.00 N ATOM 336 CA ALA A 26 -10.485 4.756 -1.465 1.00 0.00 C ATOM 337 C ALA A 26 -11.811 4.478 -2.165 1.00 0.00 C ATOM 338 O ALA A 26 -12.569 5.397 -2.471 1.00 0.00 O ATOM 339 CB ALA A 26 -9.342 4.709 -2.466 1.00 0.00 C ATOM 0 H ALA A 26 -9.471 3.170 -0.544 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.530 5.754 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.528 5.427 -3.265 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.408 4.959 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.270 3.707 -2.889 1.00 0.00 H new ATOM 345 N ASP A 27 -12.081 3.203 -2.397 1.00 0.00 N ATOM 346 CA ASP A 27 -13.284 2.765 -3.100 1.00 0.00 C ATOM 347 C ASP A 27 -14.545 3.129 -2.331 1.00 0.00 C ATOM 348 O ASP A 27 -15.520 3.602 -2.910 1.00 0.00 O ATOM 349 CB ASP A 27 -13.231 1.256 -3.318 1.00 0.00 C ATOM 350 CG ASP A 27 -13.958 0.824 -4.568 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.101 1.644 -5.497 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.362 -0.356 -4.640 1.00 0.00 O ATOM 0 H ASP A 27 -11.473 2.438 -2.104 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.318 3.278 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.190 0.938 -3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.668 0.753 -2.456 1.00 0.00 H new ATOM 357 N ALA A 28 -14.515 2.908 -1.025 1.00 0.00 N ATOM 358 CA ALA A 28 -15.649 3.217 -0.163 1.00 0.00 C ATOM 359 C ALA A 28 -15.989 4.704 -0.212 1.00 0.00 C ATOM 360 O ALA A 28 -17.159 5.088 -0.170 1.00 0.00 O ATOM 361 CB ALA A 28 -15.356 2.786 1.268 1.00 0.00 C ATOM 0 H ALA A 28 -13.712 2.513 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.513 2.663 -0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.211 3.022 1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.171 1.712 1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.476 3.315 1.634 1.00 0.00 H new