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 -12:sc= 0.296 USER MOD Single : A 356 THR OG1 : rot 180:sc=-0.00232 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 346 10.451 1.914 0.896 1.00 0.00 N ATOM 107 CA VAL A 346 11.492 2.684 0.146 1.00 0.00 C ATOM 108 C VAL A 346 12.402 3.358 1.152 1.00 0.00 C ATOM 109 O VAL A 346 13.375 4.001 0.815 1.00 0.00 O ATOM 110 CB VAL A 346 10.804 3.721 -0.765 1.00 0.00 C ATOM 111 CG1 VAL A 346 11.759 4.875 -1.079 1.00 0.00 C ATOM 112 CG2 VAL A 346 10.376 3.051 -2.076 1.00 0.00 C ATOM 0 HA VAL A 346 12.086 2.022 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 346 9.930 4.114 -0.246 1.00 0.00 H new ATOM 0 HG11 VAL A 346 11.257 5.597 -1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 346 12.058 5.362 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 346 12.642 4.488 -1.587 1.00 0.00 H new ATOM 0 HG21 VAL A 346 9.890 3.785 -2.718 1.00 0.00 H new ATOM 0 HG22 VAL A 346 11.254 2.650 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 346 9.680 2.241 -1.860 1.00 0.00 H new ATOM 122 N ASP A 347 12.085 3.199 2.383 1.00 0.00 N ATOM 123 CA ASP A 347 12.905 3.809 3.463 1.00 0.00 C ATOM 124 C ASP A 347 13.856 2.765 3.992 1.00 0.00 C ATOM 125 O ASP A 347 14.462 2.901 5.035 1.00 0.00 O ATOM 126 CB ASP A 347 11.961 4.269 4.561 1.00 0.00 C ATOM 127 CG ASP A 347 12.535 5.488 5.292 1.00 0.00 C ATOM 128 OD1 ASP A 347 13.713 5.464 5.609 1.00 0.00 O ATOM 129 OD2 ASP A 347 11.786 6.423 5.522 1.00 0.00 O ATOM 0 H ASP A 347 11.279 2.664 2.707 1.00 0.00 H new ATOM 0 HA ASP A 347 13.481 4.658 3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 347 10.991 4.519 4.132 1.00 0.00 H new ATOM 0 HB3 ASP A 347 11.797 3.458 5.270 1.00 0.00 H new ATOM 134 N ALA A 348 14.003 1.753 3.235 1.00 0.00 N ATOM 135 CA ALA A 348 14.934 0.659 3.572 1.00 0.00 C ATOM 136 C ALA A 348 15.804 0.491 2.344 1.00 0.00 C ATOM 137 O ALA A 348 16.813 -0.177 2.348 1.00 0.00 O ATOM 138 CB ALA A 348 14.130 -0.598 3.857 1.00 0.00 C ATOM 0 H ALA A 348 13.501 1.622 2.357 1.00 0.00 H new ATOM 0 HA ALA A 348 15.541 0.863 4.454 1.00 0.00 H new ATOM 0 HB1 ALA A 348 14.808 -1.414 4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 348 13.455 -0.417 4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 348 13.549 -0.866 2.974 1.00 0.00 H new ATOM 144 N ALA A 349 15.391 1.154 1.299 1.00 0.00 N ATOM 145 CA ALA A 349 16.125 1.139 0.015 1.00 0.00 C ATOM 146 C ALA A 349 17.335 2.057 0.149 1.00 0.00 C ATOM 147 O ALA A 349 18.327 1.920 -0.536 1.00 0.00 O ATOM 148 CB ALA A 349 15.190 1.687 -1.057 1.00 0.00 C ATOM 0 H ALA A 349 14.545 1.723 1.289 1.00 0.00 H new ATOM 0 HA ALA A 349 16.452 0.133 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 349 15.702 1.690 -2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 349 14.301 1.059 -1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 349 14.897 2.705 -0.799 1.00 0.00 H new ATOM 154 N LEU A 350 17.243 2.996 1.042 1.00 0.00 N ATOM 155 CA LEU A 350 18.355 3.943 1.264 1.00 0.00 C ATOM 156 C LEU A 350 19.410 3.251 2.120 1.00 0.00 C ATOM 157 O LEU A 350 20.517 3.726 2.280 1.00 0.00 O ATOM 158 CB LEU A 350 17.768 5.192 1.938 1.00 0.00 C ATOM 159 CG LEU A 350 17.705 5.048 3.456 1.00 0.00 C ATOM 160 CD1 LEU A 350 17.268 6.378 4.057 1.00 0.00 C ATOM 161 CD2 LEU A 350 16.685 3.976 3.807 1.00 0.00 C ATOM 0 H LEU A 350 16.428 3.147 1.636 1.00 0.00 H new ATOM 0 HA LEU A 350 18.838 4.250 0.337 1.00 0.00 H new ATOM 0 HB2 LEU A 350 18.374 6.061 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 350 16.766 5.376 1.550 1.00 0.00 H new ATOM 0 HG LEU A 350 18.682 4.768 3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 350 17.219 6.288 5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 350 17.987 7.152 3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 350 16.285 6.646 3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 350 16.632 3.865 4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 350 15.707 4.265 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 350 16.984 3.028 3.359 1.00 0.00 H new ATOM 173 N SER A 351 19.058 2.118 2.661 1.00 0.00 N ATOM 174 CA SER A 351 20.012 1.341 3.517 1.00 0.00 C ATOM 175 C SER A 351 20.360 0.081 2.770 1.00 0.00 C ATOM 176 O SER A 351 20.982 -0.821 3.275 1.00 0.00 O ATOM 177 CB SER A 351 19.346 0.988 4.845 1.00 0.00 C ATOM 178 OG SER A 351 20.228 0.182 5.615 1.00 0.00 O ATOM 0 H SER A 351 18.140 1.688 2.548 1.00 0.00 H new ATOM 0 HA SER A 351 20.907 1.926 3.727 1.00 0.00 H new ATOM 0 HB2 SER A 351 19.095 1.897 5.392 1.00 0.00 H new ATOM 0 HB3 SER A 351 18.412 0.456 4.666 1.00 0.00 H new ATOM 0 HG SER A 351 20.974 -0.115 5.053 1.00 0.00 H new ATOM 184 N ASP A 352 19.927 0.058 1.564 1.00 0.00 N ATOM 185 CA ASP A 352 20.130 -1.082 0.642 1.00 0.00 C ATOM 186 C ASP A 352 21.155 -0.676 -0.368 1.00 0.00 C ATOM 187 O ASP A 352 21.356 -1.278 -1.403 1.00 0.00 O ATOM 188 CB ASP A 352 18.802 -1.224 -0.029 1.00 0.00 C ATOM 189 CG ASP A 352 18.715 -2.539 -0.805 1.00 0.00 C ATOM 190 OD1 ASP A 352 19.174 -2.569 -1.934 1.00 0.00 O ATOM 191 OD2 ASP A 352 18.188 -3.493 -0.256 1.00 0.00 O ATOM 0 H ASP A 352 19.406 0.830 1.147 1.00 0.00 H new ATOM 0 HA ASP A 352 20.460 -2.000 1.128 1.00 0.00 H new ATOM 0 HB2 ASP A 352 18.008 -1.185 0.717 1.00 0.00 H new ATOM 0 HB3 ASP A 352 18.643 -0.386 -0.708 1.00 0.00 H new ATOM 196 N LEU A 353 21.731 0.396 -0.053 1.00 0.00 N ATOM 197 CA LEU A 353 22.721 1.052 -0.868 1.00 0.00 C ATOM 198 C LEU A 353 24.045 0.846 -0.174 1.00 0.00 C ATOM 199 O LEU A 353 25.004 0.323 -0.690 1.00 0.00 O ATOM 200 CB LEU A 353 22.285 2.507 -0.772 1.00 0.00 C ATOM 201 CG LEU A 353 23.482 3.488 -0.765 1.00 0.00 C ATOM 202 CD1 LEU A 353 23.356 4.471 -1.900 1.00 0.00 C ATOM 203 CD2 LEU A 353 23.532 4.255 0.553 1.00 0.00 C ATOM 0 H LEU A 353 21.537 0.889 0.818 1.00 0.00 H new ATOM 0 HA LEU A 353 22.812 0.708 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 353 21.632 2.743 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 353 21.699 2.648 0.136 1.00 0.00 H new ATOM 0 HG LEU A 353 24.398 2.909 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 353 24.204 5.156 -1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 353 23.342 3.933 -2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 353 22.431 5.037 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 353 24.379 4.941 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 353 22.609 4.820 0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 353 23.644 3.552 1.379 1.00 0.00 H new ATOM 215 N GLU A 354 24.070 1.318 1.017 1.00 0.00 N ATOM 216 CA GLU A 354 25.265 1.241 1.849 1.00 0.00 C ATOM 217 C GLU A 354 25.809 -0.169 1.799 1.00 0.00 C ATOM 218 O GLU A 354 26.990 -0.426 1.899 1.00 0.00 O ATOM 219 CB GLU A 354 24.825 1.559 3.260 1.00 0.00 C ATOM 220 CG GLU A 354 23.844 0.479 3.710 1.00 0.00 C ATOM 221 CD GLU A 354 23.051 0.960 4.929 1.00 0.00 C ATOM 222 OE1 GLU A 354 22.820 2.154 5.031 1.00 0.00 O ATOM 223 OE2 GLU A 354 22.687 0.125 5.741 1.00 0.00 O ATOM 0 H GLU A 354 23.275 1.773 1.465 1.00 0.00 H new ATOM 0 HA GLU A 354 26.038 1.930 1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 354 25.686 1.593 3.928 1.00 0.00 H new ATOM 0 HB3 GLU A 354 24.353 2.541 3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 354 23.161 0.235 2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 354 24.385 -0.434 3.956 1.00 0.00 H new ATOM 230 N ILE A 355 24.901 -1.066 1.672 1.00 0.00 N ATOM 231 CA ILE A 355 25.241 -2.511 1.630 1.00 0.00 C ATOM 232 C ILE A 355 25.871 -2.867 0.321 1.00 0.00 C ATOM 233 O ILE A 355 26.397 -3.948 0.144 1.00 0.00 O ATOM 234 CB ILE A 355 23.962 -3.363 1.708 1.00 0.00 C ATOM 235 CG1 ILE A 355 22.905 -2.649 2.511 1.00 0.00 C ATOM 236 CG2 ILE A 355 24.294 -4.693 2.326 1.00 0.00 C ATOM 237 CD1 ILE A 355 21.708 -3.591 2.749 1.00 0.00 C ATOM 0 H ILE A 355 23.905 -0.863 1.592 1.00 0.00 H new ATOM 0 HA ILE A 355 25.913 -2.702 2.467 1.00 0.00 H new ATOM 0 HB ILE A 355 23.568 -3.524 0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 355 23.318 -2.322 3.465 1.00 0.00 H new ATOM 0 HG13 ILE A 355 22.576 -1.754 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 355 23.392 -5.302 2.385 1.00 0.00 H new ATOM 0 HG22 ILE A 355 25.038 -5.203 1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 355 24.693 -4.539 3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 355 20.946 -3.071 3.330 1.00 0.00 H new ATOM 0 HD12 ILE A 355 21.289 -3.896 1.790 1.00 0.00 H new ATOM 0 HD13 ILE A 355 22.042 -4.473 3.296 1.00 0.00 H new ATOM 249 N THR A 356 25.696 -2.022 -0.625 1.00 0.00 N ATOM 250 CA THR A 356 26.146 -2.353 -2.000 1.00 0.00 C ATOM 251 C THR A 356 26.979 -1.252 -2.643 1.00 0.00 C ATOM 252 O THR A 356 27.605 -1.446 -3.666 1.00 0.00 O ATOM 253 CB THR A 356 24.880 -2.576 -2.790 1.00 0.00 C ATOM 254 OG1 THR A 356 25.177 -2.680 -4.176 1.00 0.00 O ATOM 255 CG2 THR A 356 23.949 -1.394 -2.529 1.00 0.00 C ATOM 0 H THR A 356 25.259 -1.107 -0.517 1.00 0.00 H new ATOM 0 HA THR A 356 26.798 -3.227 -1.979 1.00 0.00 H new ATOM 0 HB THR A 356 24.400 -3.505 -2.483 1.00 0.00 H new ATOM 0 HG1 THR A 356 24.348 -2.826 -4.678 1.00 0.00 H new ATOM 0 HG21 THR A 356 23.024 -1.529 -3.089 1.00 0.00 H new ATOM 0 HG22 THR A 356 23.724 -1.337 -1.464 1.00 0.00 H new ATOM 0 HG23 THR A 356 24.434 -0.471 -2.847 1.00 0.00 H new ATOM 263 N LEU A 357 27.010 -0.119 -2.046 1.00 0.00 N ATOM 264 CA LEU A 357 27.813 1.006 -2.581 1.00 0.00 C ATOM 265 C LEU A 357 29.137 0.944 -1.843 1.00 0.00 C ATOM 266 O LEU A 357 29.933 1.859 -1.806 1.00 0.00 O ATOM 267 CB LEU A 357 27.058 2.289 -2.262 1.00 0.00 C ATOM 268 CG LEU A 357 27.274 3.344 -3.343 1.00 0.00 C ATOM 269 CD1 LEU A 357 28.767 3.647 -3.486 1.00 0.00 C ATOM 270 CD2 LEU A 357 26.688 2.883 -4.699 1.00 0.00 C ATOM 0 H LEU A 357 26.503 0.091 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 357 27.981 0.962 -3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 357 25.994 2.073 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 357 27.389 2.679 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 357 26.751 4.252 -3.043 1.00 0.00 H new ATOM 0 HD11 LEU A 357 28.913 4.401 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 357 29.155 4.020 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 357 29.298 2.736 -3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 357 26.857 3.655 -5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 357 27.176 1.960 -5.011 1.00 0.00 H new ATOM 0 HD23 LEU A 357 25.617 2.709 -4.592 1.00 0.00 H new