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 8:sc= 0.812 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.16) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0352 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.329 -10.972 1.724 1.00 0.00 N ATOM 163 CA THR A 13 1.021 -10.969 2.353 1.00 0.00 C ATOM 164 C THR A 13 0.696 -9.599 2.945 1.00 0.00 C ATOM 165 O THR A 13 -0.468 -9.196 3.004 1.00 0.00 O ATOM 166 CB THR A 13 0.964 -12.039 3.459 1.00 0.00 C ATOM 167 OG1 THR A 13 1.985 -13.023 3.224 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.404 -12.708 3.497 1.00 0.00 C ATOM 0 HA THR A 13 0.279 -11.197 1.587 1.00 0.00 H new ATOM 0 HB THR A 13 1.133 -11.557 4.422 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.562 -12.727 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.420 -13.460 4.286 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.170 -11.958 3.695 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.602 -13.185 2.537 1.00 0.00 H new ATOM 176 N ALA A 14 1.730 -8.885 3.375 1.00 0.00 N ATOM 177 CA ALA A 14 1.563 -7.532 3.888 1.00 0.00 C ATOM 178 C ALA A 14 1.095 -6.600 2.778 1.00 0.00 C ATOM 179 O ALA A 14 0.068 -5.934 2.907 1.00 0.00 O ATOM 180 CB ALA A 14 2.862 -7.028 4.501 1.00 0.00 C ATOM 0 H ALA A 14 2.693 -9.221 3.378 1.00 0.00 H new ATOM 0 HA ALA A 14 0.803 -7.548 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.717 -6.016 4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.155 -7.683 5.321 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.645 -7.024 3.742 1.00 0.00 H new ATOM 186 N ALA A 15 1.837 -6.579 1.674 1.00 0.00 N ATOM 187 CA ALA A 15 1.461 -5.776 0.514 1.00 0.00 C ATOM 188 C ALA A 15 0.179 -6.315 -0.108 1.00 0.00 C ATOM 189 O ALA A 15 -0.551 -5.594 -0.788 1.00 0.00 O ATOM 190 CB ALA A 15 2.585 -5.756 -0.513 1.00 0.00 C ATOM 0 H ALA A 15 2.701 -7.108 1.558 1.00 0.00 H new ATOM 0 HA ALA A 15 1.284 -4.753 0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.285 -5.152 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.481 -5.328 -0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.795 -6.774 -0.842 1.00 0.00 H new ATOM 196 N ASP A 16 -0.079 -7.595 0.142 1.00 0.00 N ATOM 197 CA ASP A 16 -1.310 -8.244 -0.287 1.00 0.00 C ATOM 198 C ASP A 16 -2.504 -7.598 0.395 1.00 0.00 C ATOM 199 O ASP A 16 -3.424 -7.102 -0.255 1.00 0.00 O ATOM 200 CB ASP A 16 -1.273 -9.728 0.082 1.00 0.00 C ATOM 201 CG ASP A 16 -2.355 -10.531 -0.609 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.333 -10.629 -1.853 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.230 -11.078 0.097 1.00 0.00 O ATOM 0 H ASP A 16 0.559 -8.210 0.647 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.402 -8.135 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.298 -10.139 -0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.383 -9.832 1.161 1.00 0.00 H new ATOM 208 N ALA A 17 -2.461 -7.599 1.719 1.00 0.00 N ATOM 209 CA ALA A 17 -3.531 -7.041 2.525 1.00 0.00 C ATOM 210 C ALA A 17 -3.659 -5.540 2.293 1.00 0.00 C ATOM 211 O ALA A 17 -4.766 -5.005 2.238 1.00 0.00 O ATOM 212 CB ALA A 17 -3.286 -7.334 3.997 1.00 0.00 C ATOM 0 H ALA A 17 -1.687 -7.985 2.260 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.468 -7.510 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.095 -6.910 4.592 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.248 -8.412 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.339 -6.890 4.304 1.00 0.00 H new ATOM 218 N LEU A 18 -2.519 -4.872 2.146 1.00 0.00 N ATOM 219 CA LEU A 18 -2.490 -3.430 1.935 1.00 0.00 C ATOM 220 C LEU A 18 -3.162 -3.050 0.621 1.00 0.00 C ATOM 221 O LEU A 18 -3.967 -2.124 0.579 1.00 0.00 O ATOM 222 CB LEU A 18 -1.050 -2.913 1.955 1.00 0.00 C ATOM 223 CG LEU A 18 -0.370 -2.936 3.323 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.972 -2.232 3.252 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.254 -2.288 4.379 1.00 0.00 C ATOM 0 H LEU A 18 -1.598 -5.310 2.169 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.045 -2.965 2.750 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.457 -3.510 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.043 -1.889 1.581 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.208 -3.975 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.447 -2.255 4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.610 -2.738 2.528 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.824 -1.197 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.748 -2.316 5.344 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.451 -1.252 4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.197 -2.831 4.447 1.00 0.00 H new ATOM 237 N ALA A 19 -2.835 -3.779 -0.444 1.00 0.00 N ATOM 238 CA ALA A 19 -3.402 -3.509 -1.760 1.00 0.00 C ATOM 239 C ALA A 19 -4.925 -3.529 -1.708 1.00 0.00 C ATOM 240 O ALA A 19 -5.587 -2.634 -2.235 1.00 0.00 O ATOM 241 CB ALA A 19 -2.895 -4.519 -2.778 1.00 0.00 C ATOM 0 H ALA A 19 -2.180 -4.561 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.082 -2.514 -2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.329 -4.301 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.809 -4.457 -2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.183 -5.524 -2.469 1.00 0.00 H new ATOM 247 N ALA A 20 -5.467 -4.541 -1.046 1.00 0.00 N ATOM 248 CA ALA A 20 -6.907 -4.682 -0.910 1.00 0.00 C ATOM 249 C ALA A 20 -7.479 -3.623 0.029 1.00 0.00 C ATOM 250 O ALA A 20 -8.422 -2.915 -0.321 1.00 0.00 O ATOM 251 CB ALA A 20 -7.251 -6.077 -0.412 1.00 0.00 C ATOM 0 H ALA A 20 -4.927 -5.279 -0.593 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.358 -4.536 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.332 -6.172 -0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.885 -6.818 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.783 -6.243 0.558 1.00 0.00 H new ATOM 257 N ALA A 21 -6.881 -3.502 1.213 1.00 0.00 N ATOM 258 CA ALA A 21 -7.388 -2.604 2.251 1.00 0.00 C ATOM 259 C ALA A 21 -7.402 -1.149 1.792 1.00 0.00 C ATOM 260 O ALA A 21 -8.380 -0.435 2.010 1.00 0.00 O ATOM 261 CB ALA A 21 -6.563 -2.745 3.520 1.00 0.00 C ATOM 0 H ALA A 21 -6.041 -4.017 1.479 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.419 -2.893 2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.952 -2.071 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.621 -3.772 3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.524 -2.493 3.308 1.00 0.00 H new ATOM 267 N LYS A 22 -6.328 -0.718 1.141 1.00 0.00 N ATOM 268 CA LYS A 22 -6.213 0.662 0.697 1.00 0.00 C ATOM 269 C LYS A 22 -7.177 0.938 -0.449 1.00 0.00 C ATOM 270 O LYS A 22 -7.659 2.060 -0.613 1.00 0.00 O ATOM 271 CB LYS A 22 -4.779 0.966 0.261 1.00 0.00 C ATOM 272 CG LYS A 22 -3.943 1.618 1.349 1.00 0.00 C ATOM 273 CD LYS A 22 -3.198 0.587 2.183 1.00 0.00 C ATOM 274 CE LYS A 22 -2.907 1.104 3.581 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.840 2.136 3.575 1.00 0.00 N ATOM 0 H LYS A 22 -5.526 -1.305 0.910 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.471 1.312 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.298 0.039 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.803 1.621 -0.610 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.228 2.304 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.588 2.212 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.790 -0.326 2.248 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.262 0.326 1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.817 1.524 4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.607 0.274 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.669 2.465 4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.965 1.728 3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.137 2.939 2.985 1.00 0.00 H new ATOM 289 N LYS A 23 -7.461 -0.102 -1.226 1.00 0.00 N ATOM 290 CA LYS A 23 -8.364 0.005 -2.357 1.00 0.00 C ATOM 291 C LYS A 23 -9.774 0.244 -1.866 1.00 0.00 C ATOM 292 O LYS A 23 -10.448 1.169 -2.305 1.00 0.00 O ATOM 293 CB LYS A 23 -8.318 -1.272 -3.201 1.00 0.00 C ATOM 294 CG LYS A 23 -9.201 -1.233 -4.440 1.00 0.00 C ATOM 295 CD LYS A 23 -8.979 0.031 -5.253 1.00 0.00 C ATOM 296 CE LYS A 23 -9.894 0.074 -6.463 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.122 0.876 -6.212 1.00 0.00 N ATOM 0 H LYS A 23 -7.073 -1.035 -1.088 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.050 0.845 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.288 -1.454 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.620 -2.116 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.995 -2.105 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.248 -1.294 -4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.158 0.905 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.940 0.080 -5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.353 0.496 -7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.176 -0.942 -6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.623 1.034 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.743 0.363 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.859 1.792 -5.796 1.00 0.00 H new ATOM 311 N THR A 24 -10.211 -0.602 -0.951 1.00 0.00 N ATOM 312 CA THR A 24 -11.517 -0.491 -0.357 1.00 0.00 C ATOM 313 C THR A 24 -11.719 0.849 0.352 1.00 0.00 C ATOM 314 O THR A 24 -12.754 1.491 0.186 1.00 0.00 O ATOM 315 CB THR A 24 -11.722 -1.626 0.630 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.149 -2.832 0.108 1.00 0.00 O ATOM 317 CG2 THR A 24 -13.185 -1.820 0.877 1.00 0.00 C ATOM 0 H THR A 24 -9.662 -1.387 -0.602 1.00 0.00 H new ATOM 0 HA THR A 24 -12.251 -0.550 -1.161 1.00 0.00 H new ATOM 0 HB THR A 24 -11.231 -1.379 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.282 -3.561 0.749 1.00 0.00 H new ATOM 0 HG21 THR A 24 -13.329 -2.635 1.586 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.609 -0.903 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.683 -2.063 -0.062 1.00 0.00 H new ATOM 325 N ALA A 25 -10.730 1.255 1.141 1.00 0.00 N ATOM 326 CA ALA A 25 -10.772 2.550 1.821 1.00 0.00 C ATOM 327 C ALA A 25 -11.014 3.678 0.822 1.00 0.00 C ATOM 328 O ALA A 25 -11.756 4.623 1.093 1.00 0.00 O ATOM 329 CB ALA A 25 -9.480 2.791 2.587 1.00 0.00 C ATOM 0 H ALA A 25 -9.889 0.709 1.327 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.600 2.536 2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.528 3.759 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.346 2.005 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.639 2.782 1.894 1.00 0.00 H new ATOM 335 N ALA A 26 -10.390 3.556 -0.337 1.00 0.00 N ATOM 336 CA ALA A 26 -10.545 4.544 -1.398 1.00 0.00 C ATOM 337 C ALA A 26 -11.879 4.358 -2.110 1.00 0.00 C ATOM 338 O ALA A 26 -12.536 5.324 -2.492 1.00 0.00 O ATOM 339 CB ALA A 26 -9.398 4.442 -2.390 1.00 0.00 C ATOM 0 H ALA A 26 -9.769 2.781 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.528 5.537 -0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.529 5.186 -3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.454 4.621 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.387 3.446 -2.832 1.00 0.00 H new ATOM 345 N ASP A 27 -12.263 3.101 -2.274 1.00 0.00 N ATOM 346 CA ASP A 27 -13.512 2.727 -2.925 1.00 0.00 C ATOM 347 C ASP A 27 -14.712 3.336 -2.212 1.00 0.00 C ATOM 348 O ASP A 27 -15.625 3.858 -2.850 1.00 0.00 O ATOM 349 CB ASP A 27 -13.634 1.203 -2.941 1.00 0.00 C ATOM 350 CG ASP A 27 -13.932 0.657 -4.319 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.946 1.058 -4.923 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.143 -0.178 -4.811 1.00 0.00 O ATOM 0 H ASP A 27 -11.712 2.304 -1.956 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.500 3.111 -3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.706 0.764 -2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.424 0.898 -2.255 1.00 0.00 H new ATOM 357 N ALA A 28 -14.688 3.281 -0.885 1.00 0.00 N ATOM 358 CA ALA A 28 -15.774 3.818 -0.069 1.00 0.00 C ATOM 359 C ALA A 28 -15.955 5.318 -0.297 1.00 0.00 C ATOM 360 O ALA A 28 -17.071 5.832 -0.251 1.00 0.00 O ATOM 361 CB ALA A 28 -15.518 3.533 1.405 1.00 0.00 C ATOM 0 H ALA A 28 -13.925 2.868 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.696 3.322 -0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.335 3.939 2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.454 2.456 1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.581 4.000 1.708 1.00 0.00 H new