USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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= 0.856 USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= -0.348 (180deg=-1.33!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.782 -11.420 0.868 1.00 0.00 N ATOM 163 CA THR A 13 0.447 -11.384 1.452 1.00 0.00 C ATOM 164 C THR A 13 0.255 -10.179 2.367 1.00 0.00 C ATOM 165 O THR A 13 -0.837 -9.614 2.449 1.00 0.00 O ATOM 166 CB THR A 13 0.200 -12.662 2.258 1.00 0.00 C ATOM 167 OG1 THR A 13 1.337 -13.526 2.130 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.049 -13.373 1.770 1.00 0.00 C ATOM 0 HA THR A 13 -0.265 -11.305 0.630 1.00 0.00 H new ATOM 0 HB THR A 13 0.053 -12.398 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.999 -13.110 1.539 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.205 -14.278 2.357 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.910 -12.714 1.883 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.930 -13.638 0.719 1.00 0.00 H new ATOM 176 N ALA A 14 1.325 -9.792 3.044 1.00 0.00 N ATOM 177 CA ALA A 14 1.289 -8.658 3.956 1.00 0.00 C ATOM 178 C ALA A 14 1.058 -7.362 3.188 1.00 0.00 C ATOM 179 O ALA A 14 0.164 -6.584 3.515 1.00 0.00 O ATOM 180 CB ALA A 14 2.576 -8.578 4.764 1.00 0.00 C ATOM 0 H ALA A 14 2.234 -10.249 2.979 1.00 0.00 H new ATOM 0 HA ALA A 14 0.459 -8.801 4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.529 -7.724 5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.699 -9.493 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.423 -8.460 4.088 1.00 0.00 H new ATOM 186 N ALA A 15 1.865 -7.140 2.159 1.00 0.00 N ATOM 187 CA ALA A 15 1.716 -5.965 1.310 1.00 0.00 C ATOM 188 C ALA A 15 0.423 -6.039 0.501 1.00 0.00 C ATOM 189 O ALA A 15 -0.196 -5.018 0.192 1.00 0.00 O ATOM 190 CB ALA A 15 2.917 -5.827 0.387 1.00 0.00 C ATOM 0 H ALA A 15 2.630 -7.759 1.892 1.00 0.00 H new ATOM 0 HA ALA A 15 1.664 -5.084 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.793 -4.945 -0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.824 -5.723 0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.996 -6.713 -0.242 1.00 0.00 H new ATOM 196 N ASP A 16 0.009 -7.258 0.181 1.00 0.00 N ATOM 197 CA ASP A 16 -1.201 -7.488 -0.587 1.00 0.00 C ATOM 198 C ASP A 16 -2.430 -7.137 0.241 1.00 0.00 C ATOM 199 O ASP A 16 -3.496 -6.828 -0.297 1.00 0.00 O ATOM 200 CB ASP A 16 -1.258 -8.951 -1.024 1.00 0.00 C ATOM 201 CG ASP A 16 -1.180 -9.113 -2.527 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.257 -8.098 -3.248 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.010 -10.258 -2.999 1.00 0.00 O ATOM 0 H ASP A 16 0.502 -8.110 0.447 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.189 -6.850 -1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.437 -9.497 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.183 -9.399 -0.662 1.00 0.00 H new ATOM 208 N ALA A 17 -2.267 -7.187 1.560 1.00 0.00 N ATOM 209 CA ALA A 17 -3.336 -6.832 2.482 1.00 0.00 C ATOM 210 C ALA A 17 -3.585 -5.330 2.463 1.00 0.00 C ATOM 211 O ALA A 17 -4.729 -4.880 2.458 1.00 0.00 O ATOM 212 CB ALA A 17 -3.000 -7.298 3.891 1.00 0.00 C ATOM 0 H ALA A 17 -1.399 -7.472 2.014 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.248 -7.335 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.810 -7.024 4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.873 -8.381 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.076 -6.823 4.221 1.00 0.00 H new ATOM 218 N LEU A 18 -2.505 -4.556 2.430 1.00 0.00 N ATOM 219 CA LEU A 18 -2.620 -3.104 2.381 1.00 0.00 C ATOM 220 C LEU A 18 -3.162 -2.675 1.030 1.00 0.00 C ATOM 221 O LEU A 18 -3.896 -1.696 0.934 1.00 0.00 O ATOM 222 CB LEU A 18 -1.279 -2.411 2.632 1.00 0.00 C ATOM 223 CG LEU A 18 -0.247 -3.204 3.425 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.143 -2.713 3.073 1.00 0.00 C ATOM 225 CD2 LEU A 18 -0.503 -3.075 4.919 1.00 0.00 C ATOM 0 H LEU A 18 -1.547 -4.907 2.436 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.305 -2.805 3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.843 -2.150 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.470 -1.476 3.159 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.328 -4.259 3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.883 -3.279 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.319 -2.852 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.229 -1.655 3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.245 -3.648 5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.441 -2.026 5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.497 -3.458 5.152 1.00 0.00 H new ATOM 237 N ALA A 19 -2.776 -3.403 -0.014 1.00 0.00 N ATOM 238 CA ALA A 19 -3.323 -3.181 -1.348 1.00 0.00 C ATOM 239 C ALA A 19 -4.846 -3.245 -1.315 1.00 0.00 C ATOM 240 O ALA A 19 -5.526 -2.373 -1.856 1.00 0.00 O ATOM 241 CB ALA A 19 -2.769 -4.198 -2.335 1.00 0.00 C ATOM 0 H ALA A 19 -2.086 -4.152 0.039 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.023 -2.187 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.191 -4.013 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.684 -4.107 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.035 -5.204 -2.009 1.00 0.00 H new ATOM 247 N ALA A 20 -5.376 -4.269 -0.651 1.00 0.00 N ATOM 248 CA ALA A 20 -6.815 -4.419 -0.489 1.00 0.00 C ATOM 249 C ALA A 20 -7.382 -3.315 0.399 1.00 0.00 C ATOM 250 O ALA A 20 -8.435 -2.752 0.104 1.00 0.00 O ATOM 251 CB ALA A 20 -7.139 -5.782 0.096 1.00 0.00 C ATOM 0 H ALA A 20 -4.825 -5.009 -0.216 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.278 -4.337 -1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.218 -5.881 0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.773 -6.561 -0.572 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.659 -5.884 1.069 1.00 0.00 H new ATOM 257 N ALA A 21 -6.675 -3.010 1.483 1.00 0.00 N ATOM 258 CA ALA A 21 -7.092 -1.959 2.410 1.00 0.00 C ATOM 259 C ALA A 21 -7.160 -0.601 1.716 1.00 0.00 C ATOM 260 O ALA A 21 -8.096 0.168 1.925 1.00 0.00 O ATOM 261 CB ALA A 21 -6.149 -1.898 3.603 1.00 0.00 C ATOM 0 H ALA A 21 -5.806 -3.477 1.743 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.093 -2.204 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.473 -1.111 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.160 -2.855 4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.138 -1.684 3.257 1.00 0.00 H new ATOM 267 N LYS A 22 -6.176 -0.323 0.869 1.00 0.00 N ATOM 268 CA LYS A 22 -6.130 0.938 0.144 1.00 0.00 C ATOM 269 C LYS A 22 -7.215 0.969 -0.926 1.00 0.00 C ATOM 270 O LYS A 22 -7.870 1.993 -1.139 1.00 0.00 O ATOM 271 CB LYS A 22 -4.749 1.131 -0.493 1.00 0.00 C ATOM 272 CG LYS A 22 -3.844 2.097 0.261 1.00 0.00 C ATOM 273 CD LYS A 22 -4.084 2.064 1.765 1.00 0.00 C ATOM 274 CE LYS A 22 -3.047 1.217 2.486 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.658 1.605 2.128 1.00 0.00 N ATOM 0 H LYS A 22 -5.400 -0.954 0.668 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.308 1.753 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.253 0.163 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.879 1.493 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.802 1.849 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.009 3.109 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.060 3.080 2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.079 1.668 1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.184 1.316 3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.204 0.167 2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.036 1.464 2.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.326 1.017 1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.639 2.606 1.847 1.00 0.00 H new ATOM 289 N LYS A 23 -7.408 -0.173 -1.577 1.00 0.00 N ATOM 290 CA LYS A 23 -8.440 -0.322 -2.598 1.00 0.00 C ATOM 291 C LYS A 23 -9.806 -0.059 -1.986 1.00 0.00 C ATOM 292 O LYS A 23 -10.645 0.627 -2.567 1.00 0.00 O ATOM 293 CB LYS A 23 -8.392 -1.733 -3.190 1.00 0.00 C ATOM 294 CG LYS A 23 -9.107 -1.871 -4.523 1.00 0.00 C ATOM 295 CD LYS A 23 -9.405 -3.328 -4.839 1.00 0.00 C ATOM 296 CE LYS A 23 -10.845 -3.688 -4.515 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.992 -5.113 -4.109 1.00 0.00 N ATOM 0 H LYS A 23 -6.858 -1.016 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.261 0.399 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.350 -2.027 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.835 -2.429 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.037 -1.304 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.492 -1.443 -5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.210 -3.519 -5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.732 -3.969 -4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.207 -3.045 -3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.471 -3.494 -5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.991 -5.313 -3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.672 -5.729 -4.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.416 -5.294 -3.262 1.00 0.00 H new ATOM 311 N THR A 24 -9.999 -0.601 -0.795 1.00 0.00 N ATOM 312 CA THR A 24 -11.211 -0.430 -0.047 1.00 0.00 C ATOM 313 C THR A 24 -11.421 1.029 0.361 1.00 0.00 C ATOM 314 O THR A 24 -12.515 1.570 0.210 1.00 0.00 O ATOM 315 CB THR A 24 -11.144 -1.300 1.204 1.00 0.00 C ATOM 316 OG1 THR A 24 -10.990 -2.681 0.845 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.375 -1.118 2.042 1.00 0.00 C ATOM 0 H THR A 24 -9.303 -1.178 -0.323 1.00 0.00 H new ATOM 0 HA THR A 24 -12.049 -0.725 -0.678 1.00 0.00 H new ATOM 0 HB THR A 24 -10.278 -0.991 1.789 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.049 -2.862 0.638 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.307 -1.747 2.929 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.459 -0.074 2.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.254 -1.401 1.463 1.00 0.00 H new ATOM 325 N ALA A 25 -10.367 1.653 0.879 1.00 0.00 N ATOM 326 CA ALA A 25 -10.427 3.049 1.304 1.00 0.00 C ATOM 327 C ALA A 25 -10.930 3.937 0.173 1.00 0.00 C ATOM 328 O ALA A 25 -11.830 4.764 0.362 1.00 0.00 O ATOM 329 CB ALA A 25 -9.058 3.517 1.777 1.00 0.00 C ATOM 0 H ALA A 25 -9.457 1.212 1.015 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.129 3.124 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.118 4.559 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.734 2.903 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.340 3.424 0.962 1.00 0.00 H new ATOM 335 N ALA A 26 -10.349 3.745 -1.003 1.00 0.00 N ATOM 336 CA ALA A 26 -10.746 4.496 -2.188 1.00 0.00 C ATOM 337 C ALA A 26 -12.169 4.140 -2.604 1.00 0.00 C ATOM 338 O ALA A 26 -12.967 5.015 -2.950 1.00 0.00 O ATOM 339 CB ALA A 26 -9.774 4.233 -3.328 1.00 0.00 C ATOM 0 H ALA A 26 -9.598 3.073 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.721 5.559 -1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.082 4.800 -4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.772 4.541 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.771 3.169 -3.565 1.00 0.00 H new ATOM 345 N ASP A 27 -12.482 2.852 -2.541 1.00 0.00 N ATOM 346 CA ASP A 27 -13.799 2.352 -2.921 1.00 0.00 C ATOM 347 C ASP A 27 -14.890 2.950 -2.049 1.00 0.00 C ATOM 348 O ASP A 27 -15.886 3.465 -2.552 1.00 0.00 O ATOM 349 CB ASP A 27 -13.856 0.831 -2.802 1.00 0.00 C ATOM 350 CG ASP A 27 -14.941 0.238 -3.678 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.003 0.590 -4.875 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.743 -0.574 -3.170 1.00 0.00 O ATOM 0 H ASP A 27 -11.836 2.128 -2.227 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.966 2.647 -3.957 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.891 0.408 -3.082 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.036 0.554 -1.763 1.00 0.00 H new ATOM 357 N ALA A 28 -14.677 2.896 -0.742 1.00 0.00 N ATOM 358 CA ALA A 28 -15.668 3.353 0.223 1.00 0.00 C ATOM 359 C ALA A 28 -15.966 4.834 0.047 1.00 0.00 C ATOM 360 O ALA A 28 -17.105 5.266 0.193 1.00 0.00 O ATOM 361 CB ALA A 28 -15.197 3.068 1.640 1.00 0.00 C ATOM 0 H ALA A 28 -13.819 2.537 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.592 2.803 0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.948 3.415 2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.048 1.996 1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.257 3.589 1.823 1.00 0.00 H new