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= 0.551 USER MOD Single : A 356 THR OG1 : rot -19:sc= 0.274! USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.497 3.781 -0.504 1.00 0.00 N ATOM 107 CA VAL A 346 11.791 4.065 -1.195 1.00 0.00 C ATOM 108 C VAL A 346 12.698 4.746 -0.200 1.00 0.00 C ATOM 109 O VAL A 346 13.841 5.060 -0.465 1.00 0.00 O ATOM 110 CB VAL A 346 11.530 4.969 -2.413 1.00 0.00 C ATOM 111 CG1 VAL A 346 12.810 5.709 -2.806 1.00 0.00 C ATOM 112 CG2 VAL A 346 11.055 4.113 -3.591 1.00 0.00 C ATOM 0 HA VAL A 346 12.260 3.148 -1.552 1.00 0.00 H new ATOM 0 HB VAL A 346 10.763 5.699 -2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 346 12.612 6.345 -3.669 1.00 0.00 H new ATOM 0 HG12 VAL A 346 13.146 6.324 -1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 346 13.585 4.986 -3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 346 10.870 4.752 -4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 346 11.822 3.380 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 346 10.135 3.597 -3.318 1.00 0.00 H new ATOM 122 N ASP A 347 12.179 4.964 0.947 1.00 0.00 N ATOM 123 CA ASP A 347 12.965 5.625 2.019 1.00 0.00 C ATOM 124 C ASP A 347 13.608 4.560 2.877 1.00 0.00 C ATOM 125 O ASP A 347 14.094 4.799 3.964 1.00 0.00 O ATOM 126 CB ASP A 347 12.010 6.469 2.847 1.00 0.00 C ATOM 127 CG ASP A 347 12.732 7.693 3.421 1.00 0.00 C ATOM 128 OD1 ASP A 347 13.923 7.593 3.664 1.00 0.00 O ATOM 129 OD2 ASP A 347 12.080 8.707 3.608 1.00 0.00 O ATOM 0 H ASP A 347 11.225 4.712 1.207 1.00 0.00 H new ATOM 0 HA ASP A 347 13.747 6.260 1.602 1.00 0.00 H new ATOM 0 HB2 ASP A 347 11.172 6.791 2.229 1.00 0.00 H new ATOM 0 HB3 ASP A 347 11.597 5.870 3.658 1.00 0.00 H new ATOM 134 N ALA A 348 13.640 3.403 2.347 1.00 0.00 N ATOM 135 CA ALA A 348 14.277 2.255 3.019 1.00 0.00 C ATOM 136 C ALA A 348 15.193 1.653 1.974 1.00 0.00 C ATOM 137 O ALA A 348 16.022 0.809 2.239 1.00 0.00 O ATOM 138 CB ALA A 348 13.201 1.273 3.441 1.00 0.00 C ATOM 0 H ALA A 348 13.236 3.185 1.436 1.00 0.00 H new ATOM 0 HA ALA A 348 14.832 2.531 3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 348 13.662 0.420 3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.510 1.763 4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 348 12.657 0.929 2.561 1.00 0.00 H new ATOM 144 N ALA A 349 15.034 2.142 0.776 1.00 0.00 N ATOM 145 CA ALA A 349 15.859 1.699 -0.365 1.00 0.00 C ATOM 146 C ALA A 349 17.223 2.366 -0.239 1.00 0.00 C ATOM 147 O ALA A 349 18.243 1.830 -0.625 1.00 0.00 O ATOM 148 CB ALA A 349 15.179 2.169 -1.645 1.00 0.00 C ATOM 0 H ALA A 349 14.342 2.853 0.541 1.00 0.00 H new ATOM 0 HA ALA A 349 15.973 0.615 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 349 15.768 1.855 -2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 349 14.182 1.733 -1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 349 15.100 3.256 -1.637 1.00 0.00 H new ATOM 154 N LEU A 350 17.230 3.542 0.316 1.00 0.00 N ATOM 155 CA LEU A 350 18.491 4.287 0.506 1.00 0.00 C ATOM 156 C LEU A 350 19.297 3.582 1.592 1.00 0.00 C ATOM 157 O LEU A 350 20.450 3.882 1.835 1.00 0.00 O ATOM 158 CB LEU A 350 18.118 5.727 0.882 1.00 0.00 C ATOM 159 CG LEU A 350 17.876 5.882 2.381 1.00 0.00 C ATOM 160 CD1 LEU A 350 17.645 7.356 2.692 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.638 5.084 2.768 1.00 0.00 C ATOM 0 H LEU A 350 16.396 4.024 0.651 1.00 0.00 H new ATOM 0 HA LEU A 350 19.107 4.318 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 350 18.917 6.401 0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 350 17.221 6.023 0.337 1.00 0.00 H new ATOM 0 HG LEU A 350 18.737 5.517 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 350 17.471 7.479 3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 350 18.523 7.932 2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 350 16.776 7.713 2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.457 5.189 3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 350 15.776 5.459 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.793 4.032 2.528 1.00 0.00 H new ATOM 173 N SER A 351 18.674 2.638 2.238 1.00 0.00 N ATOM 174 CA SER A 351 19.350 1.863 3.325 1.00 0.00 C ATOM 175 C SER A 351 19.417 0.431 2.871 1.00 0.00 C ATOM 176 O SER A 351 19.523 -0.502 3.641 1.00 0.00 O ATOM 177 CB SER A 351 18.519 1.944 4.594 1.00 0.00 C ATOM 178 OG SER A 351 19.223 1.326 5.662 1.00 0.00 O ATOM 0 H SER A 351 17.708 2.363 2.059 1.00 0.00 H new ATOM 0 HA SER A 351 20.345 2.260 3.526 1.00 0.00 H new ATOM 0 HB2 SER A 351 18.309 2.985 4.838 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.558 1.451 4.444 1.00 0.00 H new ATOM 0 HG SER A 351 19.489 0.421 5.398 1.00 0.00 H new ATOM 184 N ASP A 352 19.295 0.281 1.605 1.00 0.00 N ATOM 185 CA ASP A 352 19.276 -1.051 0.971 1.00 0.00 C ATOM 186 C ASP A 352 20.348 -1.102 -0.073 1.00 0.00 C ATOM 187 O ASP A 352 20.415 -1.972 -0.916 1.00 0.00 O ATOM 188 CB ASP A 352 17.934 -1.127 0.313 1.00 0.00 C ATOM 189 CG ASP A 352 17.595 -2.568 -0.071 1.00 0.00 C ATOM 190 OD1 ASP A 352 18.268 -3.463 0.414 1.00 0.00 O ATOM 191 OD2 ASP A 352 16.669 -2.753 -0.843 1.00 0.00 O ATOM 0 H ASP A 352 19.203 1.057 0.949 1.00 0.00 H new ATOM 0 HA ASP A 352 19.443 -1.866 1.675 1.00 0.00 H new ATOM 0 HB2 ASP A 352 17.171 -0.737 0.987 1.00 0.00 H new ATOM 0 HB3 ASP A 352 17.925 -0.498 -0.577 1.00 0.00 H new ATOM 196 N LEU A 353 21.135 -0.121 -0.021 1.00 0.00 N ATOM 197 CA LEU A 353 22.222 0.071 -0.970 1.00 0.00 C ATOM 198 C LEU A 353 23.501 0.067 -0.150 1.00 0.00 C ATOM 199 O LEU A 353 24.370 -0.758 -0.283 1.00 0.00 O ATOM 200 CB LEU A 353 21.928 1.434 -1.548 1.00 0.00 C ATOM 201 CG LEU A 353 23.186 2.134 -1.999 1.00 0.00 C ATOM 202 CD1 LEU A 353 23.776 1.383 -3.179 1.00 0.00 C ATOM 203 CD2 LEU A 353 22.809 3.534 -2.389 1.00 0.00 C ATOM 0 H LEU A 353 21.072 0.611 0.687 1.00 0.00 H new ATOM 0 HA LEU A 353 22.319 -0.677 -1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 353 21.246 1.332 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.420 2.044 -0.801 1.00 0.00 H new ATOM 0 HG LEU A 353 23.934 2.162 -1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 353 24.686 1.883 -3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 353 24.012 0.362 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 353 23.054 1.364 -3.996 1.00 0.00 H new ATOM 0 HD21 LEU A 353 23.697 4.071 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 353 22.080 3.502 -3.199 1.00 0.00 H new ATOM 0 HD23 LEU A 353 22.375 4.047 -1.530 1.00 0.00 H new ATOM 215 N GLU A 354 23.580 1.014 0.711 1.00 0.00 N ATOM 216 CA GLU A 354 24.740 1.151 1.596 1.00 0.00 C ATOM 217 C GLU A 354 24.915 -0.127 2.367 1.00 0.00 C ATOM 218 O GLU A 354 25.998 -0.528 2.740 1.00 0.00 O ATOM 219 CB GLU A 354 24.437 2.269 2.563 1.00 0.00 C ATOM 220 CG GLU A 354 23.103 1.979 3.235 1.00 0.00 C ATOM 221 CD GLU A 354 22.677 3.190 4.067 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.537 4.258 3.494 1.00 0.00 O ATOM 223 OE2 GLU A 354 22.497 3.029 5.263 1.00 0.00 O ATOM 0 H GLU A 354 22.862 1.726 0.843 1.00 0.00 H new ATOM 0 HA GLU A 354 25.646 1.361 1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.227 2.349 3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.397 3.223 2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.346 1.756 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.188 1.099 3.872 1.00 0.00 H new ATOM 230 N ILE A 355 23.824 -0.731 2.629 1.00 0.00 N ATOM 231 CA ILE A 355 23.788 -1.961 3.404 1.00 0.00 C ATOM 232 C ILE A 355 24.357 -3.094 2.610 1.00 0.00 C ATOM 233 O ILE A 355 24.836 -4.085 3.127 1.00 0.00 O ATOM 234 CB ILE A 355 22.302 -2.205 3.722 1.00 0.00 C ATOM 235 CG1 ILE A 355 22.204 -2.895 5.047 1.00 0.00 C ATOM 236 CG2 ILE A 355 21.597 -3.049 2.658 1.00 0.00 C ATOM 237 CD1 ILE A 355 22.587 -1.940 6.197 1.00 0.00 C ATOM 0 H ILE A 355 22.908 -0.404 2.321 1.00 0.00 H new ATOM 0 HA ILE A 355 24.383 -1.887 4.314 1.00 0.00 H new ATOM 0 HB ILE A 355 21.803 -1.236 3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 355 21.188 -3.261 5.196 1.00 0.00 H new ATOM 0 HG13 ILE A 355 22.861 -3.765 5.058 1.00 0.00 H new ATOM 0 HG21 ILE A 355 20.552 -3.187 2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 355 21.651 -2.541 1.695 1.00 0.00 H new ATOM 0 HG23 ILE A 355 22.084 -4.021 2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 355 22.507 -2.466 7.148 1.00 0.00 H new ATOM 0 HD12 ILE A 355 23.612 -1.595 6.058 1.00 0.00 H new ATOM 0 HD13 ILE A 355 21.913 -1.083 6.198 1.00 0.00 H new ATOM 249 N THR A 356 24.229 -2.955 1.358 1.00 0.00 N ATOM 250 CA THR A 356 24.674 -4.007 0.404 1.00 0.00 C ATOM 251 C THR A 356 25.862 -3.539 -0.430 1.00 0.00 C ATOM 252 O THR A 356 26.490 -4.305 -1.133 1.00 0.00 O ATOM 253 CB THR A 356 23.507 -4.305 -0.509 1.00 0.00 C ATOM 254 OG1 THR A 356 23.908 -5.191 -1.544 1.00 0.00 O ATOM 255 CG2 THR A 356 23.006 -2.991 -1.101 1.00 0.00 C ATOM 0 H THR A 356 23.821 -2.131 0.916 1.00 0.00 H new ATOM 0 HA THR A 356 24.991 -4.892 0.956 1.00 0.00 H new ATOM 0 HB THR A 356 22.707 -4.784 0.056 1.00 0.00 H new ATOM 0 HG1 THR A 356 24.884 -5.170 -1.633 1.00 0.00 H new ATOM 0 HG21 THR A 356 22.163 -3.188 -1.763 1.00 0.00 H new ATOM 0 HG22 THR A 356 22.688 -2.327 -0.297 1.00 0.00 H new ATOM 0 HG23 THR A 356 23.808 -2.517 -1.667 1.00 0.00 H new ATOM 263 N LEU A 357 26.169 -2.289 -0.338 1.00 0.00 N ATOM 264 CA LEU A 357 27.316 -1.704 -1.090 1.00 0.00 C ATOM 265 C LEU A 357 28.373 -1.394 -0.052 1.00 0.00 C ATOM 266 O LEU A 357 29.483 -0.981 -0.320 1.00 0.00 O ATOM 267 CB LEU A 357 26.847 -0.422 -1.793 1.00 0.00 C ATOM 268 CG LEU A 357 28.034 0.321 -2.409 1.00 0.00 C ATOM 269 CD1 LEU A 357 28.873 -0.645 -3.252 1.00 0.00 C ATOM 270 CD2 LEU A 357 27.508 1.453 -3.297 1.00 0.00 C ATOM 0 H LEU A 357 25.662 -1.621 0.243 1.00 0.00 H new ATOM 0 HA LEU A 357 27.708 -2.378 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 357 26.124 -0.671 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 357 26.337 0.225 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 357 28.658 0.733 -1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 357 29.716 -0.109 -3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 357 29.243 -1.452 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 357 28.257 -1.062 -4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 357 28.348 1.988 -3.740 1.00 0.00 H new ATOM 0 HD22 LEU A 357 26.886 1.035 -4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 357 26.916 2.142 -2.695 1.00 0.00 H new