USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 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 351 SER OG : rot -50:sc= 0.568 USER MOD Single : A 356 THR OG1 : rot 180:sc=-0.00313 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.532 5.056 0.246 1.00 0.00 N ATOM 107 CA VAL A 346 11.687 5.435 -0.619 1.00 0.00 C ATOM 108 C VAL A 346 12.739 6.025 0.281 1.00 0.00 C ATOM 109 O VAL A 346 13.846 6.327 -0.118 1.00 0.00 O ATOM 110 CB VAL A 346 11.235 6.460 -1.671 1.00 0.00 C ATOM 111 CG1 VAL A 346 12.446 7.237 -2.192 1.00 0.00 C ATOM 112 CG2 VAL A 346 10.556 5.733 -2.835 1.00 0.00 C ATOM 0 HA VAL A 346 12.084 4.569 -1.149 1.00 0.00 H new ATOM 0 HB VAL A 346 10.531 7.156 -1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 346 12.120 7.962 -2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 346 12.927 7.759 -1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 346 13.155 6.544 -2.646 1.00 0.00 H new ATOM 0 HG21 VAL A 346 10.236 6.460 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 346 11.260 5.035 -3.288 1.00 0.00 H new ATOM 0 HG23 VAL A 346 9.689 5.186 -2.466 1.00 0.00 H new ATOM 122 N ASP A 347 12.378 6.175 1.496 1.00 0.00 N ATOM 123 CA ASP A 347 13.308 6.739 2.505 1.00 0.00 C ATOM 124 C ASP A 347 13.894 5.590 3.284 1.00 0.00 C ATOM 125 O ASP A 347 14.494 5.738 4.330 1.00 0.00 O ATOM 126 CB ASP A 347 12.504 7.654 3.414 1.00 0.00 C ATOM 127 CG ASP A 347 13.375 8.806 3.928 1.00 0.00 C ATOM 128 OD1 ASP A 347 14.432 8.527 4.469 1.00 0.00 O ATOM 129 OD2 ASP A 347 12.969 9.946 3.770 1.00 0.00 O ATOM 0 H ASP A 347 11.456 5.928 1.856 1.00 0.00 H new ATOM 0 HA ASP A 347 14.116 7.309 2.047 1.00 0.00 H new ATOM 0 HB2 ASP A 347 11.647 8.053 2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 347 12.111 7.085 4.256 1.00 0.00 H new ATOM 134 N ALA A 348 13.743 4.457 2.726 1.00 0.00 N ATOM 135 CA ALA A 348 14.291 3.219 3.308 1.00 0.00 C ATOM 136 C ALA A 348 15.069 2.574 2.182 1.00 0.00 C ATOM 137 O ALA A 348 15.831 1.650 2.362 1.00 0.00 O ATOM 138 CB ALA A 348 13.137 2.339 3.756 1.00 0.00 C ATOM 0 H ALA A 348 13.240 4.320 1.849 1.00 0.00 H new ATOM 0 HA ALA A 348 14.927 3.389 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 348 13.528 1.418 4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.544 2.868 4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 348 12.509 2.098 2.898 1.00 0.00 H new ATOM 144 N ALA A 349 14.872 3.118 1.012 1.00 0.00 N ATOM 145 CA ALA A 349 15.569 2.641 -0.199 1.00 0.00 C ATOM 146 C ALA A 349 17.011 3.131 -0.136 1.00 0.00 C ATOM 147 O ALA A 349 17.933 2.486 -0.595 1.00 0.00 O ATOM 148 CB ALA A 349 14.876 3.257 -1.409 1.00 0.00 C ATOM 0 H ALA A 349 14.235 3.898 0.849 1.00 0.00 H new ATOM 0 HA ALA A 349 15.549 1.553 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 349 15.370 2.922 -2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 349 13.831 2.946 -1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 349 14.930 4.344 -1.345 1.00 0.00 H new ATOM 154 N LEU A 350 17.194 4.278 0.447 1.00 0.00 N ATOM 155 CA LEU A 350 18.544 4.859 0.583 1.00 0.00 C ATOM 156 C LEU A 350 19.320 4.023 1.595 1.00 0.00 C ATOM 157 O LEU A 350 20.512 4.176 1.777 1.00 0.00 O ATOM 158 CB LEU A 350 18.363 6.318 1.028 1.00 0.00 C ATOM 159 CG LEU A 350 18.252 6.447 2.544 1.00 0.00 C ATOM 160 CD1 LEU A 350 18.241 7.927 2.909 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.953 5.799 3.001 1.00 0.00 C ATOM 0 H LEU A 350 16.445 4.846 0.842 1.00 0.00 H new ATOM 0 HA LEU A 350 19.110 4.850 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 350 19.207 6.911 0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 350 17.467 6.730 0.563 1.00 0.00 H new ATOM 0 HG LEU A 350 19.095 5.955 3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 350 18.162 8.034 3.991 1.00 0.00 H new ATOM 0 HD12 LEU A 350 19.164 8.394 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 350 17.389 8.413 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.864 5.886 4.084 1.00 0.00 H new ATOM 0 HD22 LEU A 350 16.110 6.300 2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.953 4.746 2.720 1.00 0.00 H new ATOM 173 N SER A 351 18.626 3.133 2.247 1.00 0.00 N ATOM 174 CA SER A 351 19.266 2.242 3.266 1.00 0.00 C ATOM 175 C SER A 351 19.122 0.828 2.773 1.00 0.00 C ATOM 176 O SER A 351 19.155 -0.137 3.511 1.00 0.00 O ATOM 177 CB SER A 351 18.536 2.386 4.589 1.00 0.00 C ATOM 178 OG SER A 351 19.223 1.649 5.593 1.00 0.00 O ATOM 0 H SER A 351 17.626 2.980 2.118 1.00 0.00 H new ATOM 0 HA SER A 351 20.315 2.503 3.409 1.00 0.00 H new ATOM 0 HB2 SER A 351 18.477 3.437 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.513 2.023 4.493 1.00 0.00 H new ATOM 0 HG SER A 351 19.396 0.740 5.271 1.00 0.00 H new ATOM 184 N ASP A 352 18.908 0.735 1.514 1.00 0.00 N ATOM 185 CA ASP A 352 18.684 -0.562 0.846 1.00 0.00 C ATOM 186 C ASP A 352 19.677 -0.704 -0.264 1.00 0.00 C ATOM 187 O ASP A 352 19.584 -1.538 -1.140 1.00 0.00 O ATOM 188 CB ASP A 352 17.305 -0.446 0.270 1.00 0.00 C ATOM 189 CG ASP A 352 16.759 -1.818 -0.125 1.00 0.00 C ATOM 190 OD1 ASP A 352 17.164 -2.320 -1.160 1.00 0.00 O ATOM 191 OD2 ASP A 352 15.943 -2.344 0.615 1.00 0.00 O ATOM 0 H ASP A 352 18.876 1.538 0.886 1.00 0.00 H new ATOM 0 HA ASP A 352 18.788 -1.417 1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 352 16.640 0.018 0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 352 17.325 0.206 -0.603 1.00 0.00 H new ATOM 196 N LEU A 353 20.584 0.167 -0.227 1.00 0.00 N ATOM 197 CA LEU A 353 21.628 0.263 -1.234 1.00 0.00 C ATOM 198 C LEU A 353 22.944 0.064 -0.500 1.00 0.00 C ATOM 199 O LEU A 353 23.692 -0.856 -0.719 1.00 0.00 O ATOM 200 CB LEU A 353 21.476 1.676 -1.742 1.00 0.00 C ATOM 201 CG LEU A 353 22.783 2.231 -2.248 1.00 0.00 C ATOM 202 CD1 LEU A 353 23.208 1.456 -3.483 1.00 0.00 C ATOM 203 CD2 LEU A 353 22.560 3.678 -2.573 1.00 0.00 C ATOM 0 H LEU A 353 20.656 0.869 0.509 1.00 0.00 H new ATOM 0 HA LEU A 353 21.582 -0.457 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 353 20.737 1.697 -2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.096 2.311 -0.942 1.00 0.00 H new ATOM 0 HG LEU A 353 23.573 2.138 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 353 24.153 1.853 -3.854 1.00 0.00 H new ATOM 0 HD12 LEU A 353 23.331 0.404 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 353 22.445 1.555 -4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 353 23.487 4.115 -2.943 1.00 0.00 H new ATOM 0 HD22 LEU A 353 21.788 3.764 -3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 353 22.243 4.208 -1.675 1.00 0.00 H new ATOM 215 N GLU A 354 23.196 0.956 0.388 1.00 0.00 N ATOM 216 CA GLU A 354 24.415 0.910 1.200 1.00 0.00 C ATOM 217 C GLU A 354 24.481 -0.416 1.904 1.00 0.00 C ATOM 218 O GLU A 354 25.527 -0.959 2.193 1.00 0.00 O ATOM 219 CB GLU A 354 24.308 2.009 2.229 1.00 0.00 C ATOM 220 CG GLU A 354 22.992 1.843 2.975 1.00 0.00 C ATOM 221 CD GLU A 354 22.766 3.050 3.887 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.930 4.163 3.416 1.00 0.00 O ATOM 223 OE2 GLU A 354 22.432 2.840 5.041 1.00 0.00 O ATOM 0 H GLU A 354 22.583 1.746 0.592 1.00 0.00 H new ATOM 0 HA GLU A 354 25.304 1.037 0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.146 1.961 2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.350 2.986 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.169 1.750 2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.009 0.926 3.565 1.00 0.00 H new ATOM 230 N ILE A 355 23.341 -0.900 2.206 1.00 0.00 N ATOM 231 CA ILE A 355 23.201 -2.153 2.927 1.00 0.00 C ATOM 232 C ILE A 355 23.581 -3.305 2.049 1.00 0.00 C ATOM 233 O ILE A 355 23.970 -4.369 2.489 1.00 0.00 O ATOM 234 CB ILE A 355 21.717 -2.233 3.329 1.00 0.00 C ATOM 235 CG1 ILE A 355 21.610 -2.979 4.622 1.00 0.00 C ATOM 236 CG2 ILE A 355 20.849 -2.920 2.273 1.00 0.00 C ATOM 237 CD1 ILE A 355 22.176 -2.143 5.790 1.00 0.00 C ATOM 0 H ILE A 355 22.455 -0.453 1.969 1.00 0.00 H new ATOM 0 HA ILE A 355 23.853 -2.197 3.800 1.00 0.00 H new ATOM 0 HB ILE A 355 21.347 -1.213 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 355 20.567 -3.226 4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 355 22.152 -3.922 4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 355 19.814 -2.946 2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 355 20.909 -2.366 1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 355 21.205 -3.938 2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 355 22.087 -2.707 6.718 1.00 0.00 H new ATOM 0 HD12 ILE A 355 23.226 -1.919 5.602 1.00 0.00 H new ATOM 0 HD13 ILE A 355 21.616 -1.212 5.876 1.00 0.00 H new ATOM 249 N THR A 356 23.392 -3.089 0.815 1.00 0.00 N ATOM 250 CA THR A 356 23.647 -4.137 -0.212 1.00 0.00 C ATOM 251 C THR A 356 24.821 -3.771 -1.114 1.00 0.00 C ATOM 252 O THR A 356 25.296 -4.568 -1.897 1.00 0.00 O ATOM 253 CB THR A 356 22.395 -4.252 -1.050 1.00 0.00 C ATOM 254 OG1 THR A 356 22.619 -5.127 -2.148 1.00 0.00 O ATOM 255 CG2 THR A 356 22.016 -2.860 -1.549 1.00 0.00 C ATOM 0 H THR A 356 23.059 -2.202 0.437 1.00 0.00 H new ATOM 0 HA THR A 356 23.896 -5.076 0.282 1.00 0.00 H new ATOM 0 HB THR A 356 21.582 -4.662 -0.450 1.00 0.00 H new ATOM 0 HG1 THR A 356 21.801 -5.196 -2.684 1.00 0.00 H new ATOM 0 HG21 THR A 356 21.113 -2.925 -2.156 1.00 0.00 H new ATOM 0 HG22 THR A 356 21.834 -2.205 -0.697 1.00 0.00 H new ATOM 0 HG23 THR A 356 22.830 -2.455 -2.150 1.00 0.00 H new ATOM 263 N LEU A 357 25.285 -2.574 -0.994 1.00 0.00 N ATOM 264 CA LEU A 357 26.437 -2.091 -1.810 1.00 0.00 C ATOM 265 C LEU A 357 27.596 -1.955 -0.846 1.00 0.00 C ATOM 266 O LEU A 357 28.724 -1.657 -1.182 1.00 0.00 O ATOM 267 CB LEU A 357 26.070 -0.734 -2.428 1.00 0.00 C ATOM 268 CG LEU A 357 27.289 -0.099 -3.100 1.00 0.00 C ATOM 269 CD1 LEU A 357 27.947 -1.110 -4.044 1.00 0.00 C ATOM 270 CD2 LEU A 357 26.839 1.130 -3.898 1.00 0.00 C ATOM 0 H LEU A 357 24.909 -1.881 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 357 26.693 -2.769 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 357 25.273 -0.866 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 357 25.687 -0.068 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 357 28.010 0.199 -2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 357 28.814 -0.652 -4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 357 28.264 -1.985 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 357 27.232 -1.413 -4.809 1.00 0.00 H new ATOM 0 HD21 LEU A 357 27.703 1.588 -4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 357 26.118 0.827 -4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 357 26.375 1.851 -3.225 1.00 0.00 H new