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 -40:sc= 0.536 USER MOD Single : A 356 THR OG1 : rot -20:sc= 0.416! USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.717 0.506 -1.861 1.00 0.00 N ATOM 107 CA VAL A 346 11.912 0.454 -2.745 1.00 0.00 C ATOM 108 C VAL A 346 12.774 1.618 -2.347 1.00 0.00 C ATOM 109 O VAL A 346 13.872 1.827 -2.822 1.00 0.00 O ATOM 110 CB VAL A 346 11.481 0.562 -4.218 1.00 0.00 C ATOM 111 CG1 VAL A 346 12.640 1.090 -5.066 1.00 0.00 C ATOM 112 CG2 VAL A 346 11.063 -0.819 -4.732 1.00 0.00 C ATOM 0 HA VAL A 346 12.456 -0.485 -2.640 1.00 0.00 H new ATOM 0 HB VAL A 346 10.640 1.251 -4.292 1.00 0.00 H new ATOM 0 HG11 VAL A 346 12.325 1.163 -6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 346 12.935 2.076 -4.706 1.00 0.00 H new ATOM 0 HG13 VAL A 346 13.487 0.408 -4.990 1.00 0.00 H new ATOM 0 HG21 VAL A 346 10.758 -0.742 -5.776 1.00 0.00 H new ATOM 0 HG22 VAL A 346 11.904 -1.508 -4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 346 10.229 -1.192 -4.137 1.00 0.00 H new ATOM 122 N ASP A 347 12.247 2.365 -1.457 1.00 0.00 N ATOM 123 CA ASP A 347 12.939 3.549 -0.933 1.00 0.00 C ATOM 124 C ASP A 347 13.654 3.123 0.325 1.00 0.00 C ATOM 125 O ASP A 347 14.150 3.913 1.104 1.00 0.00 O ATOM 126 CB ASP A 347 11.872 4.593 -0.626 1.00 0.00 C ATOM 127 CG ASP A 347 12.389 6.004 -0.931 1.00 0.00 C ATOM 128 OD1 ASP A 347 13.108 6.541 -0.104 1.00 0.00 O ATOM 129 OD2 ASP A 347 12.057 6.521 -1.984 1.00 0.00 O ATOM 0 H ASP A 347 11.326 2.202 -1.050 1.00 0.00 H new ATOM 0 HA ASP A 347 13.661 3.967 -1.635 1.00 0.00 H new ATOM 0 HB2 ASP A 347 10.979 4.392 -1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 347 11.582 4.526 0.422 1.00 0.00 H new ATOM 134 N ALA A 348 13.713 1.859 0.486 1.00 0.00 N ATOM 135 CA ALA A 348 14.397 1.249 1.638 1.00 0.00 C ATOM 136 C ALA A 348 15.510 0.408 1.049 1.00 0.00 C ATOM 137 O ALA A 348 16.402 -0.052 1.725 1.00 0.00 O ATOM 138 CB ALA A 348 13.395 0.382 2.374 1.00 0.00 C ATOM 0 H ALA A 348 13.299 1.186 -0.159 1.00 0.00 H new ATOM 0 HA ALA A 348 14.797 1.980 2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 348 13.878 -0.082 3.234 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.562 0.997 2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 348 13.023 -0.393 1.704 1.00 0.00 H new ATOM 144 N ALA A 349 15.440 0.243 -0.243 1.00 0.00 N ATOM 145 CA ALA A 349 16.458 -0.532 -0.989 1.00 0.00 C ATOM 146 C ALA A 349 17.703 0.334 -1.144 1.00 0.00 C ATOM 147 O ALA A 349 18.822 -0.135 -1.111 1.00 0.00 O ATOM 148 CB ALA A 349 15.891 -0.847 -2.367 1.00 0.00 C ATOM 0 H ALA A 349 14.695 0.627 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 349 16.711 -1.454 -0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 349 16.622 -1.419 -2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 349 14.977 -1.431 -2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 349 15.668 0.083 -2.890 1.00 0.00 H new ATOM 154 N LEU A 350 17.501 1.606 -1.302 1.00 0.00 N ATOM 155 CA LEU A 350 18.636 2.534 -1.446 1.00 0.00 C ATOM 156 C LEU A 350 19.353 2.600 -0.101 1.00 0.00 C ATOM 157 O LEU A 350 20.429 3.150 0.026 1.00 0.00 O ATOM 158 CB LEU A 350 18.063 3.891 -1.892 1.00 0.00 C ATOM 159 CG LEU A 350 17.722 4.792 -0.708 1.00 0.00 C ATOM 160 CD1 LEU A 350 17.359 6.176 -1.234 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.532 4.204 0.033 1.00 0.00 C ATOM 0 H LEU A 350 16.581 2.044 -1.337 1.00 0.00 H new ATOM 0 HA LEU A 350 19.364 2.215 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 350 18.786 4.395 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 350 17.167 3.726 -2.490 1.00 0.00 H new ATOM 0 HG LEU A 350 18.574 4.866 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 350 17.113 6.830 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 350 18.205 6.590 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 350 16.499 6.098 -1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.281 4.841 0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 350 15.678 4.143 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.783 3.206 0.391 1.00 0.00 H new ATOM 173 N SER A 351 18.742 2.027 0.900 1.00 0.00 N ATOM 174 CA SER A 351 19.345 2.018 2.271 1.00 0.00 C ATOM 175 C SER A 351 19.682 0.590 2.593 1.00 0.00 C ATOM 176 O SER A 351 19.814 0.179 3.729 1.00 0.00 O ATOM 177 CB SER A 351 18.327 2.532 3.274 1.00 0.00 C ATOM 178 OG SER A 351 18.939 2.650 4.552 1.00 0.00 O ATOM 0 H SER A 351 17.839 1.558 0.829 1.00 0.00 H new ATOM 0 HA SER A 351 20.231 2.651 2.313 1.00 0.00 H new ATOM 0 HB2 SER A 351 17.941 3.499 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.477 1.851 3.327 1.00 0.00 H new ATOM 0 HG SER A 351 19.526 1.881 4.706 1.00 0.00 H new ATOM 184 N ASP A 352 19.767 -0.164 1.563 1.00 0.00 N ATOM 185 CA ASP A 352 20.036 -1.610 1.661 1.00 0.00 C ATOM 186 C ASP A 352 21.219 -1.922 0.797 1.00 0.00 C ATOM 187 O ASP A 352 21.520 -3.047 0.454 1.00 0.00 O ATOM 188 CB ASP A 352 18.806 -2.250 1.090 1.00 0.00 C ATOM 189 CG ASP A 352 18.712 -3.720 1.503 1.00 0.00 C ATOM 190 OD1 ASP A 352 19.668 -4.216 2.077 1.00 0.00 O ATOM 191 OD2 ASP A 352 17.686 -4.324 1.239 1.00 0.00 O ATOM 0 H ASP A 352 19.656 0.174 0.607 1.00 0.00 H new ATOM 0 HA ASP A 352 20.247 -1.952 2.674 1.00 0.00 H new ATOM 0 HB2 ASP A 352 17.920 -1.715 1.433 1.00 0.00 H new ATOM 0 HB3 ASP A 352 18.823 -2.174 0.003 1.00 0.00 H new ATOM 196 N LEU A 353 21.834 -0.889 0.420 1.00 0.00 N ATOM 197 CA LEU A 353 22.985 -0.926 -0.468 1.00 0.00 C ATOM 198 C LEU A 353 24.145 -0.348 0.324 1.00 0.00 C ATOM 199 O LEU A 353 25.141 -0.971 0.591 1.00 0.00 O ATOM 200 CB LEU A 353 22.573 -0.011 -1.594 1.00 0.00 C ATOM 201 CG LEU A 353 23.766 0.636 -2.254 1.00 0.00 C ATOM 202 CD1 LEU A 353 24.579 -0.431 -2.966 1.00 0.00 C ATOM 203 CD2 LEU A 353 23.246 1.653 -3.227 1.00 0.00 C ATOM 0 H LEU A 353 21.571 0.053 0.709 1.00 0.00 H new ATOM 0 HA LEU A 353 23.277 -1.908 -0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 353 22.010 -0.578 -2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.907 0.761 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 353 24.412 1.123 -1.524 1.00 0.00 H new ATOM 0 HD11 LEU A 353 25.443 0.029 -3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 353 24.918 -1.173 -2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 353 23.961 -0.916 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 353 24.084 2.142 -3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 353 22.621 1.159 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 353 22.655 2.398 -2.694 1.00 0.00 H new ATOM 215 N GLU A 354 23.977 0.869 0.695 1.00 0.00 N ATOM 216 CA GLU A 354 24.992 1.581 1.477 1.00 0.00 C ATOM 217 C GLU A 354 25.288 0.792 2.722 1.00 0.00 C ATOM 218 O GLU A 354 26.374 0.797 3.264 1.00 0.00 O ATOM 219 CB GLU A 354 24.402 2.915 1.866 1.00 0.00 C ATOM 220 CG GLU A 354 23.067 2.671 2.554 1.00 0.00 C ATOM 221 CD GLU A 354 22.361 4.008 2.788 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.348 4.817 1.875 1.00 0.00 O ATOM 223 OE2 GLU A 354 21.846 4.200 3.877 1.00 0.00 O ATOM 0 H GLU A 354 23.146 1.421 0.480 1.00 0.00 H new ATOM 0 HA GLU A 354 25.910 1.712 0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.079 3.449 2.532 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.265 3.540 0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.443 2.021 1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.223 2.159 3.504 1.00 0.00 H new ATOM 230 N ILE A 355 24.286 0.153 3.180 1.00 0.00 N ATOM 231 CA ILE A 355 24.361 -0.633 4.401 1.00 0.00 C ATOM 232 C ILE A 355 25.188 -1.861 4.182 1.00 0.00 C ATOM 233 O ILE A 355 25.748 -2.447 5.088 1.00 0.00 O ATOM 234 CB ILE A 355 22.908 -1.005 4.746 1.00 0.00 C ATOM 235 CG1 ILE A 355 22.781 -1.102 6.234 1.00 0.00 C ATOM 236 CG2 ILE A 355 22.462 -2.324 4.110 1.00 0.00 C ATOM 237 CD1 ILE A 355 22.880 0.293 6.888 1.00 0.00 C ATOM 0 H ILE A 355 23.369 0.143 2.733 1.00 0.00 H new ATOM 0 HA ILE A 355 24.833 -0.078 5.212 1.00 0.00 H new ATOM 0 HB ILE A 355 22.262 -0.226 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 355 21.827 -1.562 6.492 1.00 0.00 H new ATOM 0 HG13 ILE A 355 23.564 -1.749 6.628 1.00 0.00 H new ATOM 0 HG21 ILE A 355 21.429 -2.532 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 355 22.536 -2.248 3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 355 23.103 -3.132 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 355 22.785 0.195 7.969 1.00 0.00 H new ATOM 0 HD12 ILE A 355 23.845 0.740 6.648 1.00 0.00 H new ATOM 0 HD13 ILE A 355 22.081 0.930 6.509 1.00 0.00 H new ATOM 249 N THR A 356 25.191 -2.268 2.983 1.00 0.00 N ATOM 250 CA THR A 356 25.904 -3.511 2.579 1.00 0.00 C ATOM 251 C THR A 356 27.076 -3.202 1.653 1.00 0.00 C ATOM 252 O THR A 356 27.892 -4.050 1.350 1.00 0.00 O ATOM 253 CB THR A 356 24.906 -4.382 1.851 1.00 0.00 C ATOM 254 OG1 THR A 356 25.558 -5.517 1.297 1.00 0.00 O ATOM 255 CG2 THR A 356 24.254 -3.555 0.748 1.00 0.00 C ATOM 0 H THR A 356 24.717 -1.788 2.218 1.00 0.00 H new ATOM 0 HA THR A 356 26.305 -4.009 3.462 1.00 0.00 H new ATOM 0 HB THR A 356 24.144 -4.734 2.547 1.00 0.00 H new ATOM 0 HG1 THR A 356 26.520 -5.341 1.229 1.00 0.00 H new ATOM 0 HG21 THR A 356 23.530 -4.169 0.212 1.00 0.00 H new ATOM 0 HG22 THR A 356 23.746 -2.697 1.188 1.00 0.00 H new ATOM 0 HG23 THR A 356 25.019 -3.207 0.054 1.00 0.00 H new ATOM 263 N LEU A 357 27.161 -1.990 1.224 1.00 0.00 N ATOM 264 CA LEU A 357 28.267 -1.548 0.325 1.00 0.00 C ATOM 265 C LEU A 357 29.165 -0.678 1.180 1.00 0.00 C ATOM 266 O LEU A 357 30.228 -0.228 0.806 1.00 0.00 O ATOM 267 CB LEU A 357 27.671 -0.744 -0.839 1.00 0.00 C ATOM 268 CG LEU A 357 28.780 -0.079 -1.656 1.00 0.00 C ATOM 269 CD1 LEU A 357 29.836 -1.121 -2.039 1.00 0.00 C ATOM 270 CD2 LEU A 357 28.172 0.524 -2.926 1.00 0.00 C ATOM 0 H LEU A 357 26.494 -1.256 1.461 1.00 0.00 H new ATOM 0 HA LEU A 357 28.825 -2.382 -0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 357 27.084 -1.402 -1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 357 26.991 0.015 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 357 29.251 0.705 -1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 357 30.624 -0.643 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 357 30.264 -1.554 -1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 357 29.372 -1.908 -2.634 1.00 0.00 H new ATOM 0 HD21 LEU A 357 28.956 1.000 -3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 357 27.705 -0.265 -3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 357 27.422 1.266 -2.653 1.00 0.00 H new