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 -45:sc= 0.557 USER MOD Single : A 356 THR OG1 : rot -13:sc= 0.37! USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.258 3.448 0.129 1.00 0.00 N ATOM 107 CA VAL A 346 11.518 4.115 -0.324 1.00 0.00 C ATOM 108 C VAL A 346 12.344 4.449 0.900 1.00 0.00 C ATOM 109 O VAL A 346 13.448 4.950 0.820 1.00 0.00 O ATOM 110 CB VAL A 346 11.161 5.388 -1.113 1.00 0.00 C ATOM 111 CG1 VAL A 346 12.344 6.359 -1.119 1.00 0.00 C ATOM 112 CG2 VAL A 346 10.807 5.014 -2.555 1.00 0.00 C ATOM 0 HA VAL A 346 12.094 3.459 -0.977 1.00 0.00 H new ATOM 0 HB VAL A 346 10.308 5.870 -0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 346 12.077 7.254 -1.680 1.00 0.00 H new ATOM 0 HG12 VAL A 346 12.594 6.634 -0.094 1.00 0.00 H new ATOM 0 HG13 VAL A 346 13.205 5.881 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 346 10.554 5.916 -3.113 1.00 0.00 H new ATOM 0 HG22 VAL A 346 11.660 4.524 -3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 346 9.954 4.336 -2.556 1.00 0.00 H new ATOM 122 N ASP A 347 11.809 4.159 2.025 1.00 0.00 N ATOM 123 CA ASP A 347 12.524 4.433 3.298 1.00 0.00 C ATOM 124 C ASP A 347 13.236 3.173 3.730 1.00 0.00 C ATOM 125 O ASP A 347 13.673 3.015 4.852 1.00 0.00 O ATOM 126 CB ASP A 347 11.492 4.842 4.334 1.00 0.00 C ATOM 127 CG ASP A 347 12.104 5.808 5.354 1.00 0.00 C ATOM 128 OD1 ASP A 347 12.759 6.747 4.933 1.00 0.00 O ATOM 129 OD2 ASP A 347 11.906 5.591 6.539 1.00 0.00 O ATOM 0 H ASP A 347 10.888 3.734 2.133 1.00 0.00 H new ATOM 0 HA ASP A 347 13.258 5.230 3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 347 10.642 5.315 3.842 1.00 0.00 H new ATOM 0 HB3 ASP A 347 11.112 3.958 4.845 1.00 0.00 H new ATOM 134 N ALA A 348 13.382 2.311 2.806 1.00 0.00 N ATOM 135 CA ALA A 348 14.101 1.043 3.025 1.00 0.00 C ATOM 136 C ALA A 348 15.056 0.937 1.855 1.00 0.00 C ATOM 137 O ALA A 348 15.950 0.119 1.810 1.00 0.00 O ATOM 138 CB ALA A 348 13.101 -0.098 3.026 1.00 0.00 C ATOM 0 H ALA A 348 13.020 2.428 1.860 1.00 0.00 H new ATOM 0 HA ALA A 348 14.634 1.004 3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 348 13.624 -1.040 3.187 1.00 0.00 H new ATOM 0 HB2 ALA A 348 12.375 0.055 3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 348 12.584 -0.130 2.067 1.00 0.00 H new ATOM 144 N ALA A 349 14.853 1.823 0.919 1.00 0.00 N ATOM 145 CA ALA A 349 15.705 1.898 -0.283 1.00 0.00 C ATOM 146 C ALA A 349 17.021 2.548 0.125 1.00 0.00 C ATOM 147 O ALA A 349 18.080 2.239 -0.384 1.00 0.00 O ATOM 148 CB ALA A 349 14.996 2.779 -1.305 1.00 0.00 C ATOM 0 H ALA A 349 14.105 2.516 0.947 1.00 0.00 H new ATOM 0 HA ALA A 349 15.890 0.912 -0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 349 15.604 2.853 -2.206 1.00 0.00 H new ATOM 0 HB2 ALA A 349 14.029 2.341 -1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 349 14.846 3.774 -0.886 1.00 0.00 H new ATOM 154 N LEU A 350 16.941 3.448 1.060 1.00 0.00 N ATOM 155 CA LEU A 350 18.145 4.145 1.554 1.00 0.00 C ATOM 156 C LEU A 350 19.004 3.135 2.307 1.00 0.00 C ATOM 157 O LEU A 350 20.132 3.397 2.675 1.00 0.00 O ATOM 158 CB LEU A 350 17.669 5.299 2.446 1.00 0.00 C ATOM 159 CG LEU A 350 17.398 4.841 3.875 1.00 0.00 C ATOM 160 CD1 LEU A 350 17.056 6.060 4.725 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.219 3.877 3.873 1.00 0.00 C ATOM 0 H LEU A 350 16.070 3.732 1.509 1.00 0.00 H new ATOM 0 HA LEU A 350 18.755 4.559 0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 350 18.423 6.086 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 350 16.761 5.732 2.026 1.00 0.00 H new ATOM 0 HG LEU A 350 18.277 4.341 4.283 1.00 0.00 H new ATOM 0 HD11 LEU A 350 16.860 5.745 5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 350 17.893 6.758 4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 350 16.170 6.549 4.320 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.019 3.545 4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 350 15.338 4.381 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.455 3.014 3.250 1.00 0.00 H new ATOM 173 N SER A 351 18.454 1.974 2.527 1.00 0.00 N ATOM 174 CA SER A 351 19.189 0.891 3.253 1.00 0.00 C ATOM 175 C SER A 351 19.347 -0.258 2.295 1.00 0.00 C ATOM 176 O SER A 351 19.515 -1.405 2.659 1.00 0.00 O ATOM 177 CB SER A 351 18.367 0.435 4.445 1.00 0.00 C ATOM 178 OG SER A 351 19.117 -0.499 5.210 1.00 0.00 O ATOM 0 H SER A 351 17.511 1.722 2.231 1.00 0.00 H new ATOM 0 HA SER A 351 20.158 1.247 3.605 1.00 0.00 H new ATOM 0 HB2 SER A 351 18.096 1.292 5.062 1.00 0.00 H new ATOM 0 HB3 SER A 351 17.437 -0.021 4.106 1.00 0.00 H new ATOM 0 HG SER A 351 19.542 -1.147 4.610 1.00 0.00 H new ATOM 184 N ASP A 352 19.234 0.072 1.064 1.00 0.00 N ATOM 185 CA ASP A 352 19.301 -0.920 -0.026 1.00 0.00 C ATOM 186 C ASP A 352 20.358 -0.491 -0.995 1.00 0.00 C ATOM 187 O ASP A 352 20.474 -0.963 -2.107 1.00 0.00 O ATOM 188 CB ASP A 352 17.958 -0.839 -0.682 1.00 0.00 C ATOM 189 CG ASP A 352 17.711 -2.056 -1.575 1.00 0.00 C ATOM 190 OD1 ASP A 352 18.022 -3.154 -1.144 1.00 0.00 O ATOM 191 OD2 ASP A 352 17.215 -1.869 -2.674 1.00 0.00 O ATOM 0 H ASP A 352 19.091 1.031 0.747 1.00 0.00 H new ATOM 0 HA ASP A 352 19.536 -1.927 0.319 1.00 0.00 H new ATOM 0 HB2 ASP A 352 17.180 -0.778 0.079 1.00 0.00 H new ATOM 0 HB3 ASP A 352 17.894 0.072 -1.277 1.00 0.00 H new ATOM 196 N LEU A 353 21.075 0.446 -0.558 1.00 0.00 N ATOM 197 CA LEU A 353 22.133 1.063 -1.342 1.00 0.00 C ATOM 198 C LEU A 353 23.422 0.818 -0.576 1.00 0.00 C ATOM 199 O LEU A 353 24.341 0.174 -1.015 1.00 0.00 O ATOM 200 CB LEU A 353 21.751 2.522 -1.340 1.00 0.00 C ATOM 201 CG LEU A 353 22.960 3.417 -1.467 1.00 0.00 C ATOM 202 CD1 LEU A 353 23.583 3.221 -2.839 1.00 0.00 C ATOM 203 CD2 LEU A 353 22.495 4.831 -1.285 1.00 0.00 C ATOM 0 H LEU A 353 20.970 0.843 0.376 1.00 0.00 H new ATOM 0 HA LEU A 353 22.262 0.691 -2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 353 21.064 2.719 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.219 2.758 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 353 23.714 3.179 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 353 24.457 3.865 -2.937 1.00 0.00 H new ATOM 0 HD12 LEU A 353 23.884 2.180 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 353 22.855 3.477 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 353 23.345 5.508 -1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 353 21.759 5.074 -2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 353 22.042 4.941 -0.300 1.00 0.00 H new ATOM 215 N GLU A 354 23.452 1.350 0.591 1.00 0.00 N ATOM 216 CA GLU A 354 24.614 1.203 1.472 1.00 0.00 C ATOM 217 C GLU A 354 24.894 -0.260 1.666 1.00 0.00 C ATOM 218 O GLU A 354 26.008 -0.698 1.863 1.00 0.00 O ATOM 219 CB GLU A 354 24.247 1.816 2.802 1.00 0.00 C ATOM 220 CG GLU A 354 22.948 1.187 3.281 1.00 0.00 C ATOM 221 CD GLU A 354 22.454 1.921 4.529 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.722 3.106 4.641 1.00 0.00 O ATOM 223 OE2 GLU A 354 21.815 1.286 5.352 1.00 0.00 O ATOM 0 H GLU A 354 22.690 1.902 0.986 1.00 0.00 H new ATOM 0 HA GLU A 354 25.494 1.687 1.048 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.041 1.646 3.529 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.131 2.895 2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 354 22.195 1.238 2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 354 23.104 0.132 3.505 1.00 0.00 H new ATOM 230 N ILE A 355 23.853 -0.995 1.647 1.00 0.00 N ATOM 231 CA ILE A 355 23.917 -2.431 1.861 1.00 0.00 C ATOM 232 C ILE A 355 24.552 -3.107 0.686 1.00 0.00 C ATOM 233 O ILE A 355 25.106 -4.186 0.767 1.00 0.00 O ATOM 234 CB ILE A 355 22.458 -2.890 2.036 1.00 0.00 C ATOM 235 CG1 ILE A 355 22.436 -4.063 2.965 1.00 0.00 C ATOM 236 CG2 ILE A 355 21.792 -3.275 0.714 1.00 0.00 C ATOM 237 CD1 ILE A 355 22.774 -3.631 4.408 1.00 0.00 C ATOM 0 H ILE A 355 22.911 -0.639 1.483 1.00 0.00 H new ATOM 0 HA ILE A 355 24.521 -2.685 2.732 1.00 0.00 H new ATOM 0 HB ILE A 355 21.892 -2.052 2.442 1.00 0.00 H new ATOM 0 HG12 ILE A 355 21.452 -4.531 2.943 1.00 0.00 H new ATOM 0 HG13 ILE A 355 23.153 -4.812 2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 355 20.766 -3.590 0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 355 21.791 -2.416 0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 355 22.344 -4.094 0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 355 22.751 -4.502 5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 355 23.769 -3.185 4.431 1.00 0.00 H new ATOM 0 HD13 ILE A 355 22.041 -2.900 4.750 1.00 0.00 H new ATOM 249 N THR A 356 24.396 -2.484 -0.406 1.00 0.00 N ATOM 250 CA THR A 356 24.899 -3.029 -1.697 1.00 0.00 C ATOM 251 C THR A 356 26.030 -2.176 -2.261 1.00 0.00 C ATOM 252 O THR A 356 26.696 -2.543 -3.208 1.00 0.00 O ATOM 253 CB THR A 356 23.739 -3.025 -2.666 1.00 0.00 C ATOM 254 OG1 THR A 356 24.186 -3.386 -3.965 1.00 0.00 O ATOM 255 CG2 THR A 356 23.128 -1.627 -2.684 1.00 0.00 C ATOM 0 H THR A 356 23.925 -1.583 -0.485 1.00 0.00 H new ATOM 0 HA THR A 356 25.292 -4.034 -1.541 1.00 0.00 H new ATOM 0 HB THR A 356 22.989 -3.751 -2.352 1.00 0.00 H new ATOM 0 HG1 THR A 356 25.165 -3.346 -3.997 1.00 0.00 H new ATOM 0 HG21 THR A 356 22.288 -1.606 -3.379 1.00 0.00 H new ATOM 0 HG22 THR A 356 22.778 -1.370 -1.684 1.00 0.00 H new ATOM 0 HG23 THR A 356 23.880 -0.905 -3.002 1.00 0.00 H new ATOM 263 N LEU A 357 26.246 -1.050 -1.671 1.00 0.00 N ATOM 264 CA LEU A 357 27.329 -0.125 -2.112 1.00 0.00 C ATOM 265 C LEU A 357 28.385 -0.181 -1.028 1.00 0.00 C ATOM 266 O LEU A 357 29.457 0.384 -1.096 1.00 0.00 O ATOM 267 CB LEU A 357 26.750 1.292 -2.241 1.00 0.00 C ATOM 268 CG LEU A 357 27.866 2.309 -2.486 1.00 0.00 C ATOM 269 CD1 LEU A 357 28.755 1.838 -3.642 1.00 0.00 C ATOM 270 CD2 LEU A 357 27.241 3.663 -2.839 1.00 0.00 C ATOM 0 H LEU A 357 25.705 -0.713 -0.875 1.00 0.00 H new ATOM 0 HA LEU A 357 27.752 -0.401 -3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 357 26.034 1.325 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 357 26.206 1.553 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 357 28.474 2.406 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 357 29.548 2.567 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 357 29.196 0.873 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 357 28.154 1.739 -4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 357 28.031 4.393 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 357 26.634 3.560 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 357 26.613 4.000 -2.014 1.00 0.00 H new