USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 52 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot -28:sc= -2.86! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.711 3.542 6.276 1.00 0.00 N1+ ATOM 2 CA PHE A 1 11.232 3.368 6.306 1.00 0.00 C ATOM 3 C PHE A 1 10.565 4.736 6.433 1.00 0.00 C ATOM 4 O PHE A 1 10.921 5.531 7.303 1.00 0.00 O ATOM 5 CB PHE A 1 10.849 2.486 7.498 1.00 0.00 C ATOM 6 CG PHE A 1 10.163 1.233 7.003 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.944 0.834 7.564 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.749 0.472 5.985 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.310 -0.327 7.104 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.115 -0.689 5.526 1.00 0.00 C ATOM 11 CZ PHE A 1 8.895 -1.088 6.085 1.00 0.00 C ATOM 0 H1 PHE A 1 13.168 2.612 6.190 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.974 4.134 5.463 1.00 0.00 H new ATOM 0 H3 PHE A 1 13.024 4.001 7.155 1.00 0.00 H new ATOM 0 HA PHE A 1 10.897 2.890 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.739 2.224 8.070 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.188 3.033 8.170 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.493 1.421 8.351 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.690 0.780 5.554 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.369 -0.635 7.536 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.567 -1.277 4.741 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.405 -1.983 5.730 1.00 0.00 H new ATOM 23 N SER A 2 9.598 5.003 5.561 1.00 0.00 N ATOM 24 CA SER A 2 8.889 6.278 5.585 1.00 0.00 C ATOM 25 C SER A 2 7.660 6.216 4.675 1.00 0.00 C ATOM 26 O SER A 2 6.846 5.302 4.791 1.00 0.00 O ATOM 27 CB SER A 2 9.831 7.400 5.142 1.00 0.00 C ATOM 28 OG SER A 2 9.069 8.552 4.810 1.00 0.00 O ATOM 0 H SER A 2 9.289 4.359 4.833 1.00 0.00 H new ATOM 0 HA SER A 2 8.552 6.483 6.601 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.536 7.634 5.940 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.418 7.078 4.282 1.00 0.00 H new ATOM 0 HG SER A 2 9.671 9.272 4.528 1.00 0.00 H new ATOM 43 N LEU A 4 5.616 4.907 2.819 1.00 0.00 N ATOM 44 CA LEU A 4 5.425 3.581 2.238 1.00 0.00 C ATOM 45 C LEU A 4 3.952 3.311 1.970 1.00 0.00 C ATOM 46 O LEU A 4 3.531 3.222 0.817 1.00 0.00 O ATOM 47 CB LEU A 4 5.996 2.507 3.168 1.00 0.00 C ATOM 48 CG LEU A 4 7.378 2.077 2.669 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.333 3.273 2.708 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.917 0.961 3.567 1.00 0.00 C ATOM 0 HA LEU A 4 5.958 3.548 1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.069 2.894 4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.327 1.647 3.201 1.00 0.00 H new ATOM 0 HG LEU A 4 7.298 1.713 1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.316 2.965 2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.948 4.067 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.416 3.640 3.731 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.901 0.653 3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.997 1.325 4.591 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.238 0.109 3.536 1.00 0.00 H new ATOM 62 N ALA A 5 3.169 3.174 3.030 1.00 0.00 N ATOM 63 CA ALA A 5 1.754 2.906 2.872 1.00 0.00 C ATOM 64 C ALA A 5 0.953 3.629 3.947 1.00 0.00 C ATOM 65 O ALA A 5 -0.246 3.861 3.793 1.00 0.00 O ATOM 66 CB ALA A 5 1.524 1.402 2.956 1.00 0.00 C ATOM 0 H ALA A 5 3.488 3.244 3.996 1.00 0.00 H new ATOM 0 HA ALA A 5 1.419 3.271 1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.461 1.189 2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.084 0.904 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.862 1.036 3.925 1.00 0.00 H new ATOM 72 N LEU A 6 1.628 3.990 5.034 1.00 0.00 N ATOM 73 CA LEU A 6 0.977 4.696 6.131 1.00 0.00 C ATOM 74 C LEU A 6 1.979 5.577 6.872 1.00 0.00 C ATOM 75 O LEU A 6 2.302 5.325 8.034 1.00 0.00 O ATOM 76 CB LEU A 6 0.349 3.694 7.102 1.00 0.00 C ATOM 77 CG LEU A 6 1.428 2.748 7.628 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.286 2.604 9.143 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.266 1.376 6.968 1.00 0.00 C ATOM 0 H LEU A 6 2.621 3.806 5.178 1.00 0.00 H new ATOM 0 HA LEU A 6 0.194 5.331 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.122 4.222 7.931 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.434 3.126 6.599 1.00 0.00 H new ATOM 0 HG LEU A 6 2.413 3.152 7.393 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.056 1.929 9.518 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.399 3.581 9.614 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.302 2.199 9.379 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.035 0.699 7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.281 0.973 7.204 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.366 1.478 5.887 1.00 0.00 H new ATOM 91 N CYS A 7 2.470 6.608 6.191 1.00 0.00 N ATOM 92 CA CYS A 7 3.439 7.520 6.792 1.00 0.00 C ATOM 93 C CYS A 7 2.856 8.183 8.036 1.00 0.00 C ATOM 94 O CYS A 7 3.574 8.455 8.999 1.00 0.00 O ATOM 95 CB CYS A 7 3.840 8.592 5.779 1.00 0.00 C ATOM 96 SG CYS A 7 5.533 8.284 5.216 1.00 0.00 S ATOM 0 H CYS A 7 2.215 6.832 5.229 1.00 0.00 H new ATOM 0 HA CYS A 7 4.319 6.946 7.083 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.155 8.581 4.931 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.770 9.581 6.232 1.00 0.00 H new ATOM 0 HG CYS A 7 6.196 7.671 6.151 1.00 0.00 H new ATOM 101 N ALA A 8 1.554 8.441 8.010 1.00 0.00 N ATOM 102 CA ALA A 8 0.889 9.073 9.144 1.00 0.00 C ATOM 103 C ALA A 8 0.392 8.019 10.129 1.00 0.00 C ATOM 104 O ALA A 8 0.271 6.873 9.728 1.00 0.00 O ATOM 105 CB ALA A 8 -0.292 9.913 8.655 1.00 0.00 C ATOM 106 OXT ALA A 8 0.141 8.374 11.268 1.00 0.00 O ATOM 0 H ALA A 8 0.942 8.225 7.223 1.00 0.00 H new ATOM 0 HA ALA A 8 1.608 9.717 9.650 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.783 10.381 9.508 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.068 10.685 7.974 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.003 9.272 8.134 1.00 0.00 H new