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 -44:sc= 0.55 USER MOD Single : A 356 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.918 4.400 -0.400 1.00 0.00 N ATOM 107 CA VAL A 346 12.261 4.647 -1.007 1.00 0.00 C ATOM 108 C VAL A 346 13.199 5.106 0.091 1.00 0.00 C ATOM 109 O VAL A 346 14.369 5.357 -0.115 1.00 0.00 O ATOM 110 CB VAL A 346 12.129 5.715 -2.106 1.00 0.00 C ATOM 111 CG1 VAL A 346 13.479 6.384 -2.366 1.00 0.00 C ATOM 112 CG2 VAL A 346 11.631 5.059 -3.398 1.00 0.00 C ATOM 0 HA VAL A 346 12.660 3.740 -1.461 1.00 0.00 H new ATOM 0 HB VAL A 346 11.418 6.472 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 346 13.368 7.137 -3.146 1.00 0.00 H new ATOM 0 HG12 VAL A 346 13.832 6.859 -1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 346 14.201 5.633 -2.687 1.00 0.00 H new ATOM 0 HG21 VAL A 346 11.537 5.815 -4.177 1.00 0.00 H new ATOM 0 HG22 VAL A 346 12.342 4.296 -3.716 1.00 0.00 H new ATOM 0 HG23 VAL A 346 10.659 4.598 -3.221 1.00 0.00 H new ATOM 122 N ASP A 347 12.682 5.201 1.256 1.00 0.00 N ATOM 123 CA ASP A 347 13.501 5.635 2.415 1.00 0.00 C ATOM 124 C ASP A 347 14.046 4.409 3.105 1.00 0.00 C ATOM 125 O ASP A 347 14.565 4.454 4.203 1.00 0.00 O ATOM 126 CB ASP A 347 12.600 6.417 3.356 1.00 0.00 C ATOM 127 CG ASP A 347 13.398 7.494 4.100 1.00 0.00 C ATOM 128 OD1 ASP A 347 13.949 7.181 5.142 1.00 0.00 O ATOM 129 OD2 ASP A 347 13.442 8.611 3.613 1.00 0.00 O ATOM 0 H ASP A 347 11.707 4.995 1.473 1.00 0.00 H new ATOM 0 HA ASP A 347 14.335 6.263 2.100 1.00 0.00 H new ATOM 0 HB2 ASP A 347 11.792 6.881 2.791 1.00 0.00 H new ATOM 0 HB3 ASP A 347 12.139 5.738 4.074 1.00 0.00 H new ATOM 134 N ALA A 348 13.960 3.335 2.427 1.00 0.00 N ATOM 135 CA ALA A 348 14.489 2.054 2.931 1.00 0.00 C ATOM 136 C ALA A 348 15.435 1.566 1.854 1.00 0.00 C ATOM 137 O ALA A 348 16.200 0.644 2.029 1.00 0.00 O ATOM 138 CB ALA A 348 13.330 1.094 3.126 1.00 0.00 C ATOM 0 H ALA A 348 13.529 3.278 1.504 1.00 0.00 H new ATOM 0 HA ALA A 348 15.004 2.143 3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 348 13.706 0.141 3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.627 1.514 3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 348 12.824 0.937 2.174 1.00 0.00 H new ATOM 144 N ALA A 349 15.377 2.241 0.739 1.00 0.00 N ATOM 145 CA ALA A 349 16.250 1.925 -0.412 1.00 0.00 C ATOM 146 C ALA A 349 17.644 2.461 -0.109 1.00 0.00 C ATOM 147 O ALA A 349 18.649 1.919 -0.523 1.00 0.00 O ATOM 148 CB ALA A 349 15.691 2.640 -1.635 1.00 0.00 C ATOM 0 H ALA A 349 14.739 3.021 0.580 1.00 0.00 H new ATOM 0 HA ALA A 349 16.294 0.851 -0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 349 16.317 2.424 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 349 14.675 2.294 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 349 15.680 3.715 -1.455 1.00 0.00 H new ATOM 154 N LEU A 350 17.695 3.530 0.628 1.00 0.00 N ATOM 155 CA LEU A 350 18.989 4.136 0.998 1.00 0.00 C ATOM 156 C LEU A 350 19.665 3.221 2.013 1.00 0.00 C ATOM 157 O LEU A 350 20.819 3.382 2.355 1.00 0.00 O ATOM 158 CB LEU A 350 18.692 5.537 1.556 1.00 0.00 C ATOM 159 CG LEU A 350 18.421 5.513 3.058 1.00 0.00 C ATOM 160 CD1 LEU A 350 18.318 6.949 3.559 1.00 0.00 C ATOM 161 CD2 LEU A 350 17.106 4.792 3.309 1.00 0.00 C ATOM 0 H LEU A 350 16.876 4.015 0.994 1.00 0.00 H new ATOM 0 HA LEU A 350 19.669 4.244 0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 350 19.537 6.195 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 350 17.829 5.957 1.039 1.00 0.00 H new ATOM 0 HG LEU A 350 19.226 4.997 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 350 18.124 6.947 4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 350 19.254 7.472 3.360 1.00 0.00 H new ATOM 0 HD13 LEU A 350 17.502 7.456 3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.902 4.769 4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 350 16.300 5.317 2.797 1.00 0.00 H new ATOM 0 HD23 LEU A 350 17.172 3.772 2.930 1.00 0.00 H new ATOM 173 N SER A 351 18.929 2.253 2.486 1.00 0.00 N ATOM 174 CA SER A 351 19.476 1.281 3.485 1.00 0.00 C ATOM 175 C SER A 351 19.491 -0.070 2.823 1.00 0.00 C ATOM 176 O SER A 351 19.510 -1.113 3.445 1.00 0.00 O ATOM 177 CB SER A 351 18.564 1.235 4.700 1.00 0.00 C ATOM 178 OG SER A 351 19.150 0.416 5.703 1.00 0.00 O ATOM 0 H SER A 351 17.958 2.089 2.221 1.00 0.00 H new ATOM 0 HA SER A 351 20.476 1.573 3.807 1.00 0.00 H new ATOM 0 HB2 SER A 351 18.404 2.242 5.086 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.587 0.842 4.420 1.00 0.00 H new ATOM 0 HG SER A 351 19.501 -0.402 5.293 1.00 0.00 H new ATOM 184 N ASP A 352 19.432 -0.019 1.545 1.00 0.00 N ATOM 185 CA ASP A 352 19.383 -1.231 0.707 1.00 0.00 C ATOM 186 C ASP A 352 20.534 -1.187 -0.249 1.00 0.00 C ATOM 187 O ASP A 352 20.607 -1.882 -1.242 1.00 0.00 O ATOM 188 CB ASP A 352 18.097 -1.105 -0.048 1.00 0.00 C ATOM 189 CG ASP A 352 17.692 -2.443 -0.667 1.00 0.00 C ATOM 190 OD1 ASP A 352 18.472 -3.377 -0.573 1.00 0.00 O ATOM 191 OD2 ASP A 352 16.609 -2.513 -1.224 1.00 0.00 O ATOM 0 H ASP A 352 19.415 0.853 1.016 1.00 0.00 H new ATOM 0 HA ASP A 352 19.440 -2.159 1.277 1.00 0.00 H new ATOM 0 HB2 ASP A 352 17.311 -0.757 0.622 1.00 0.00 H new ATOM 0 HB3 ASP A 352 18.203 -0.355 -0.832 1.00 0.00 H new ATOM 196 N LEU A 353 21.388 -0.315 0.057 1.00 0.00 N ATOM 197 CA LEU A 353 22.569 -0.044 -0.744 1.00 0.00 C ATOM 198 C LEU A 353 23.761 -0.350 0.150 1.00 0.00 C ATOM 199 O LEU A 353 24.549 -1.235 -0.074 1.00 0.00 O ATOM 200 CB LEU A 353 22.446 1.433 -1.030 1.00 0.00 C ATOM 201 CG LEU A 353 23.793 2.071 -1.258 1.00 0.00 C ATOM 202 CD1 LEU A 353 24.387 1.529 -2.547 1.00 0.00 C ATOM 203 CD2 LEU A 353 23.580 3.554 -1.348 1.00 0.00 C ATOM 0 H LEU A 353 21.316 0.268 0.891 1.00 0.00 H new ATOM 0 HA LEU A 353 22.677 -0.617 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 353 21.819 1.582 -1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.947 1.925 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 353 24.484 1.848 -0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 353 25.362 1.986 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 353 24.502 0.448 -2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 353 23.724 1.764 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 353 24.537 4.050 -1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 353 22.908 3.775 -2.178 1.00 0.00 H new ATOM 0 HD23 LEU A 353 23.140 3.915 -0.419 1.00 0.00 H new ATOM 215 N GLU A 354 23.858 0.404 1.183 1.00 0.00 N ATOM 216 CA GLU A 354 24.939 0.233 2.157 1.00 0.00 C ATOM 217 C GLU A 354 24.954 -1.196 2.626 1.00 0.00 C ATOM 218 O GLU A 354 25.965 -1.764 2.985 1.00 0.00 O ATOM 219 CB GLU A 354 24.628 1.131 3.330 1.00 0.00 C ATOM 220 CG GLU A 354 23.220 0.819 3.815 1.00 0.00 C ATOM 221 CD GLU A 354 22.802 1.845 4.870 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.745 3.017 4.537 1.00 0.00 O ATOM 223 OE2 GLU A 354 22.547 1.441 5.992 1.00 0.00 O ATOM 0 H GLU A 354 23.209 1.160 1.401 1.00 0.00 H new ATOM 0 HA GLU A 354 25.906 0.480 1.718 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.349 0.971 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.705 2.178 3.037 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.523 0.839 2.977 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.184 -0.186 4.236 1.00 0.00 H new ATOM 230 N ILE A 355 23.803 -1.743 2.657 1.00 0.00 N ATOM 231 CA ILE A 355 23.608 -3.104 3.129 1.00 0.00 C ATOM 232 C ILE A 355 24.140 -4.091 2.134 1.00 0.00 C ATOM 233 O ILE A 355 24.450 -5.226 2.437 1.00 0.00 O ATOM 234 CB ILE A 355 22.087 -3.269 3.300 1.00 0.00 C ATOM 235 CG1 ILE A 355 21.836 -4.222 4.427 1.00 0.00 C ATOM 236 CG2 ILE A 355 21.397 -3.787 2.035 1.00 0.00 C ATOM 237 CD1 ILE A 355 22.199 -3.582 5.784 1.00 0.00 C ATOM 0 H ILE A 355 22.946 -1.277 2.359 1.00 0.00 H new ATOM 0 HA ILE A 355 24.139 -3.286 4.063 1.00 0.00 H new ATOM 0 HB ILE A 355 21.668 -2.285 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 355 20.787 -4.519 4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 355 22.424 -5.128 4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 355 20.327 -3.883 2.218 1.00 0.00 H new ATOM 0 HG22 ILE A 355 21.564 -3.087 1.217 1.00 0.00 H new ATOM 0 HG23 ILE A 355 21.808 -4.761 1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 355 22.007 -4.295 6.586 1.00 0.00 H new ATOM 0 HD12 ILE A 355 23.254 -3.308 5.787 1.00 0.00 H new ATOM 0 HD13 ILE A 355 21.592 -2.690 5.939 1.00 0.00 H new ATOM 249 N THR A 356 24.166 -3.661 0.943 1.00 0.00 N ATOM 250 CA THR A 356 24.594 -4.531 -0.191 1.00 0.00 C ATOM 251 C THR A 356 25.878 -4.042 -0.849 1.00 0.00 C ATOM 252 O THR A 356 26.514 -4.748 -1.606 1.00 0.00 O ATOM 253 CB THR A 356 23.480 -4.508 -1.205 1.00 0.00 C ATOM 254 OG1 THR A 356 23.879 -5.184 -2.390 1.00 0.00 O ATOM 255 CG2 THR A 356 23.129 -3.057 -1.511 1.00 0.00 C ATOM 0 H THR A 356 23.904 -2.713 0.673 1.00 0.00 H new ATOM 0 HA THR A 356 24.794 -5.534 0.185 1.00 0.00 H new ATOM 0 HB THR A 356 22.605 -5.019 -0.804 1.00 0.00 H new ATOM 0 HG1 THR A 356 23.146 -5.164 -3.041 1.00 0.00 H new ATOM 0 HG21 THR A 356 22.323 -3.024 -2.244 1.00 0.00 H new ATOM 0 HG22 THR A 356 22.807 -2.560 -0.596 1.00 0.00 H new ATOM 0 HG23 THR A 356 24.005 -2.547 -1.912 1.00 0.00 H new ATOM 263 N LEU A 357 26.266 -2.857 -0.552 1.00 0.00 N ATOM 264 CA LEU A 357 27.513 -2.302 -1.126 1.00 0.00 C ATOM 265 C LEU A 357 28.611 -2.794 -0.228 1.00 0.00 C ATOM 266 O LEU A 357 29.737 -3.055 -0.603 1.00 0.00 O ATOM 267 CB LEU A 357 27.414 -0.778 -1.059 1.00 0.00 C ATOM 268 CG LEU A 357 28.325 -0.117 -2.083 1.00 0.00 C ATOM 269 CD1 LEU A 357 28.382 1.366 -1.756 1.00 0.00 C ATOM 270 CD2 LEU A 357 29.739 -0.701 -2.018 1.00 0.00 C ATOM 0 H LEU A 357 25.767 -2.228 0.077 1.00 0.00 H new ATOM 0 HA LEU A 357 27.689 -2.598 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 357 26.383 -0.471 -1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 357 27.682 -0.438 -0.059 1.00 0.00 H new ATOM 0 HG LEU A 357 27.935 -0.290 -3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 357 29.029 1.872 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 357 27.379 1.789 -1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 357 28.779 1.502 -0.750 1.00 0.00 H new ATOM 0 HD21 LEU A 357 30.369 -0.211 -2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 357 30.155 -0.538 -1.024 1.00 0.00 H new ATOM 0 HD23 LEU A 357 29.701 -1.771 -2.224 1.00 0.00 H new