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 -53:sc= 0.535 USER MOD Single : A 356 THR OG1 : rot 180:sc= -0.0044 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.116 2.660 -0.286 1.00 0.00 N ATOM 107 CA VAL A 346 11.106 2.833 -1.382 1.00 0.00 C ATOM 108 C VAL A 346 12.136 3.796 -0.864 1.00 0.00 C ATOM 109 O VAL A 346 13.163 4.056 -1.459 1.00 0.00 O ATOM 110 CB VAL A 346 10.411 3.390 -2.634 1.00 0.00 C ATOM 111 CG1 VAL A 346 11.433 4.094 -3.528 1.00 0.00 C ATOM 112 CG2 VAL A 346 9.759 2.240 -3.410 1.00 0.00 C ATOM 0 HA VAL A 346 11.567 1.887 -1.667 1.00 0.00 H new ATOM 0 HB VAL A 346 9.648 4.107 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 346 10.933 4.486 -4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 346 11.893 4.915 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 346 12.202 3.383 -3.831 1.00 0.00 H new ATOM 0 HG21 VAL A 346 9.266 2.634 -4.298 1.00 0.00 H new ATOM 0 HG22 VAL A 346 10.524 1.522 -3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 346 9.023 1.744 -2.776 1.00 0.00 H new ATOM 122 N ASP A 347 11.835 4.306 0.266 1.00 0.00 N ATOM 123 CA ASP A 347 12.718 5.261 0.947 1.00 0.00 C ATOM 124 C ASP A 347 13.532 4.474 1.942 1.00 0.00 C ATOM 125 O ASP A 347 14.194 4.996 2.816 1.00 0.00 O ATOM 126 CB ASP A 347 11.824 6.270 1.655 1.00 0.00 C ATOM 127 CG ASP A 347 12.467 7.661 1.653 1.00 0.00 C ATOM 128 OD1 ASP A 347 12.912 8.084 0.599 1.00 0.00 O ATOM 129 OD2 ASP A 347 12.503 8.278 2.705 1.00 0.00 O ATOM 0 H ASP A 347 10.976 4.094 0.773 1.00 0.00 H new ATOM 0 HA ASP A 347 13.387 5.787 0.265 1.00 0.00 H new ATOM 0 HB2 ASP A 347 10.853 6.312 1.161 1.00 0.00 H new ATOM 0 HB3 ASP A 347 11.646 5.948 2.681 1.00 0.00 H new ATOM 134 N ALA A 348 13.480 3.214 1.766 1.00 0.00 N ATOM 135 CA ALA A 348 14.232 2.276 2.614 1.00 0.00 C ATOM 136 C ALA A 348 15.168 1.549 1.672 1.00 0.00 C ATOM 137 O ALA A 348 16.111 0.902 2.066 1.00 0.00 O ATOM 138 CB ALA A 348 13.243 1.317 3.247 1.00 0.00 C ATOM 0 H ALA A 348 12.924 2.766 1.038 1.00 0.00 H new ATOM 0 HA ALA A 348 14.790 2.763 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 348 13.777 0.610 3.882 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.528 1.877 3.849 1.00 0.00 H new ATOM 0 HB3 ALA A 348 12.712 0.774 2.465 1.00 0.00 H new ATOM 144 N ALA A 349 14.890 1.703 0.406 1.00 0.00 N ATOM 145 CA ALA A 349 15.715 1.086 -0.658 1.00 0.00 C ATOM 146 C ALA A 349 17.026 1.856 -0.763 1.00 0.00 C ATOM 147 O ALA A 349 18.078 1.306 -1.019 1.00 0.00 O ATOM 148 CB ALA A 349 14.952 1.209 -1.972 1.00 0.00 C ATOM 0 H ALA A 349 14.100 2.248 0.061 1.00 0.00 H new ATOM 0 HA ALA A 349 15.921 0.039 -0.436 1.00 0.00 H new ATOM 0 HB1 ALA A 349 15.537 0.762 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 349 13.996 0.692 -1.888 1.00 0.00 H new ATOM 0 HB3 ALA A 349 14.776 2.262 -2.194 1.00 0.00 H new ATOM 154 N LEU A 350 16.959 3.135 -0.557 1.00 0.00 N ATOM 155 CA LEU A 350 18.169 3.974 -0.622 1.00 0.00 C ATOM 156 C LEU A 350 19.046 3.624 0.576 1.00 0.00 C ATOM 157 O LEU A 350 20.183 4.039 0.682 1.00 0.00 O ATOM 158 CB LEU A 350 17.707 5.441 -0.624 1.00 0.00 C ATOM 159 CG LEU A 350 17.609 6.019 0.786 1.00 0.00 C ATOM 160 CD1 LEU A 350 17.339 7.516 0.686 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.458 5.346 1.515 1.00 0.00 C ATOM 0 H LEU A 350 16.099 3.640 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 350 18.762 3.806 -1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 350 18.404 6.038 -1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 350 16.735 5.513 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 350 18.538 5.848 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 350 17.267 7.940 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 350 18.154 7.997 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 350 16.403 7.682 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.379 5.752 2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 350 15.529 5.530 0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.639 4.273 1.569 1.00 0.00 H new ATOM 173 N SER A 351 18.503 2.848 1.475 1.00 0.00 N ATOM 174 CA SER A 351 19.264 2.427 2.695 1.00 0.00 C ATOM 175 C SER A 351 19.440 0.935 2.613 1.00 0.00 C ATOM 176 O SER A 351 19.645 0.238 3.587 1.00 0.00 O ATOM 177 CB SER A 351 18.458 2.768 3.936 1.00 0.00 C ATOM 178 OG SER A 351 19.233 2.492 5.095 1.00 0.00 O ATOM 0 H SER A 351 17.553 2.482 1.418 1.00 0.00 H new ATOM 0 HA SER A 351 20.227 2.935 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 351 18.172 3.820 3.919 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.536 2.187 3.955 1.00 0.00 H new ATOM 0 HG SER A 351 19.567 1.572 5.054 1.00 0.00 H new ATOM 184 N ASP A 352 19.303 0.461 1.432 1.00 0.00 N ATOM 185 CA ASP A 352 19.385 -0.983 1.147 1.00 0.00 C ATOM 186 C ASP A 352 20.440 -1.199 0.108 1.00 0.00 C ATOM 187 O ASP A 352 20.549 -2.226 -0.530 1.00 0.00 O ATOM 188 CB ASP A 352 18.042 -1.321 0.578 1.00 0.00 C ATOM 189 CG ASP A 352 17.803 -2.831 0.596 1.00 0.00 C ATOM 190 OD1 ASP A 352 17.503 -3.351 1.658 1.00 0.00 O ATOM 191 OD2 ASP A 352 17.926 -3.443 -0.453 1.00 0.00 O ATOM 0 H ASP A 352 19.129 1.038 0.609 1.00 0.00 H new ATOM 0 HA ASP A 352 19.630 -1.587 2.020 1.00 0.00 H new ATOM 0 HB2 ASP A 352 17.263 -0.819 1.152 1.00 0.00 H new ATOM 0 HB3 ASP A 352 17.973 -0.951 -0.445 1.00 0.00 H new ATOM 196 N LEU A 353 21.162 -0.185 -0.074 1.00 0.00 N ATOM 197 CA LEU A 353 22.221 -0.130 -1.071 1.00 0.00 C ATOM 198 C LEU A 353 23.511 0.099 -0.303 1.00 0.00 C ATOM 199 O LEU A 353 24.430 -0.682 -0.302 1.00 0.00 O ATOM 200 CB LEU A 353 21.842 1.073 -1.899 1.00 0.00 C ATOM 201 CG LEU A 353 23.052 1.732 -2.514 1.00 0.00 C ATOM 202 CD1 LEU A 353 23.663 0.788 -3.534 1.00 0.00 C ATOM 203 CD2 LEU A 353 22.591 3.002 -3.165 1.00 0.00 C ATOM 0 H LEU A 353 21.060 0.676 0.463 1.00 0.00 H new ATOM 0 HA LEU A 353 22.347 -1.015 -1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 353 21.153 0.770 -2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.314 1.793 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 353 23.810 1.959 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 353 24.539 1.256 -3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 353 23.959 -0.138 -3.041 1.00 0.00 H new ATOM 0 HD13 LEU A 353 22.930 0.567 -4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 353 23.442 3.507 -3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 353 21.852 2.770 -3.932 1.00 0.00 H new ATOM 0 HD23 LEU A 353 22.143 3.653 -2.415 1.00 0.00 H new ATOM 215 N GLU A 354 23.544 1.198 0.357 1.00 0.00 N ATOM 216 CA GLU A 354 24.708 1.575 1.165 1.00 0.00 C ATOM 217 C GLU A 354 24.985 0.481 2.158 1.00 0.00 C ATOM 218 O GLU A 354 26.099 0.225 2.564 1.00 0.00 O ATOM 219 CB GLU A 354 24.344 2.837 1.911 1.00 0.00 C ATOM 220 CG GLU A 354 23.044 2.595 2.664 1.00 0.00 C ATOM 221 CD GLU A 354 22.548 3.911 3.266 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.031 4.724 2.519 1.00 0.00 O ATOM 223 OE2 GLU A 354 22.694 4.083 4.465 1.00 0.00 O ATOM 0 H GLU A 354 22.783 1.877 0.371 1.00 0.00 H new ATOM 0 HA GLU A 354 25.588 1.730 0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.139 3.109 2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.230 3.669 1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.292 2.185 1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.200 1.859 3.452 1.00 0.00 H new ATOM 230 N ILE A 355 23.941 -0.124 2.567 1.00 0.00 N ATOM 231 CA ILE A 355 23.997 -1.183 3.563 1.00 0.00 C ATOM 232 C ILE A 355 24.621 -2.414 2.985 1.00 0.00 C ATOM 233 O ILE A 355 25.171 -3.255 3.668 1.00 0.00 O ATOM 234 CB ILE A 355 22.535 -1.447 3.968 1.00 0.00 C ATOM 235 CG1 ILE A 355 22.507 -1.871 5.403 1.00 0.00 C ATOM 236 CG2 ILE A 355 21.863 -2.521 3.107 1.00 0.00 C ATOM 237 CD1 ILE A 355 22.847 -0.689 6.336 1.00 0.00 C ATOM 0 H ILE A 355 23.000 0.084 2.233 1.00 0.00 H new ATOM 0 HA ILE A 355 24.604 -0.900 4.423 1.00 0.00 H new ATOM 0 HB ILE A 355 21.976 -0.524 3.816 1.00 0.00 H new ATOM 0 HG12 ILE A 355 21.520 -2.263 5.651 1.00 0.00 H new ATOM 0 HG13 ILE A 355 23.220 -2.680 5.561 1.00 0.00 H new ATOM 0 HG21 ILE A 355 20.835 -2.663 3.440 1.00 0.00 H new ATOM 0 HG22 ILE A 355 21.867 -2.206 2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 355 22.409 -3.459 3.204 1.00 0.00 H new ATOM 0 HD11 ILE A 355 22.820 -1.024 7.373 1.00 0.00 H new ATOM 0 HD12 ILE A 355 23.844 -0.316 6.102 1.00 0.00 H new ATOM 0 HD13 ILE A 355 22.118 0.109 6.193 1.00 0.00 H new ATOM 249 N THR A 356 24.460 -2.528 1.735 1.00 0.00 N ATOM 250 CA THR A 356 24.952 -3.717 0.987 1.00 0.00 C ATOM 251 C THR A 356 26.091 -3.348 0.042 1.00 0.00 C ATOM 252 O THR A 356 26.756 -4.197 -0.518 1.00 0.00 O ATOM 253 CB THR A 356 23.790 -4.252 0.182 1.00 0.00 C ATOM 254 OG1 THR A 356 24.230 -5.294 -0.678 1.00 0.00 O ATOM 255 CG2 THR A 356 23.196 -3.107 -0.633 1.00 0.00 C ATOM 0 H THR A 356 23.992 -1.831 1.156 1.00 0.00 H new ATOM 0 HA THR A 356 25.333 -4.459 1.689 1.00 0.00 H new ATOM 0 HB THR A 356 23.032 -4.660 0.850 1.00 0.00 H new ATOM 0 HG1 THR A 356 23.470 -5.635 -1.194 1.00 0.00 H new ATOM 0 HG21 THR A 356 22.355 -3.476 -1.220 1.00 0.00 H new ATOM 0 HG22 THR A 356 22.851 -2.322 0.040 1.00 0.00 H new ATOM 0 HG23 THR A 356 23.956 -2.704 -1.302 1.00 0.00 H new ATOM 263 N LEU A 357 26.315 -2.089 -0.118 1.00 0.00 N ATOM 264 CA LEU A 357 27.407 -1.592 -1.004 1.00 0.00 C ATOM 265 C LEU A 357 28.476 -1.055 -0.077 1.00 0.00 C ATOM 266 O LEU A 357 29.562 -0.664 -0.452 1.00 0.00 O ATOM 267 CB LEU A 357 26.852 -0.477 -1.902 1.00 0.00 C ATOM 268 CG LEU A 357 27.983 0.202 -2.676 1.00 0.00 C ATOM 269 CD1 LEU A 357 28.844 -0.857 -3.374 1.00 0.00 C ATOM 270 CD2 LEU A 357 27.379 1.143 -3.723 1.00 0.00 C ATOM 0 H LEU A 357 25.776 -1.353 0.338 1.00 0.00 H new ATOM 0 HA LEU A 357 27.810 -2.371 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 357 26.125 -0.892 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 357 26.326 0.259 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 357 28.607 0.770 -1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 357 29.648 -0.368 -3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 357 29.270 -1.528 -2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 357 28.227 -1.429 -4.067 1.00 0.00 H new ATOM 0 HD21 LEU A 357 28.180 1.631 -4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 357 26.756 0.571 -4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 357 26.770 1.898 -3.226 1.00 0.00 H new