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= -0.0424 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.312 0.901 8.493 1.00 0.00 N1+ ATOM 2 CA PHE A 1 7.560 1.541 7.377 1.00 0.00 C ATOM 3 C PHE A 1 7.728 3.056 7.456 1.00 0.00 C ATOM 4 O PHE A 1 7.331 3.682 8.438 1.00 0.00 O ATOM 5 CB PHE A 1 6.077 1.178 7.491 1.00 0.00 C ATOM 6 CG PHE A 1 5.705 0.214 6.390 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.006 0.672 5.266 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.054 -1.138 6.495 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.658 -0.222 4.246 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.706 -2.032 5.475 1.00 0.00 C ATOM 11 CZ PHE A 1 5.007 -1.574 4.352 1.00 0.00 C ATOM 0 H1 PHE A 1 8.199 -0.131 8.441 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.321 1.143 8.416 1.00 0.00 H new ATOM 0 H3 PHE A 1 7.942 1.244 9.402 1.00 0.00 H new ATOM 0 HA PHE A 1 7.946 1.185 6.422 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.876 0.730 8.464 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.466 2.078 7.422 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.735 1.715 5.186 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.592 -1.491 7.363 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.121 0.131 3.378 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.977 -3.074 5.555 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.737 -2.264 3.566 1.00 0.00 H new ATOM 23 N SER A 2 8.315 3.638 6.415 1.00 0.00 N ATOM 24 CA SER A 2 8.526 5.080 6.376 1.00 0.00 C ATOM 25 C SER A 2 8.329 5.603 4.958 1.00 0.00 C ATOM 26 O SER A 2 9.181 5.406 4.091 1.00 0.00 O ATOM 27 CB SER A 2 9.937 5.417 6.855 1.00 0.00 C ATOM 28 OG SER A 2 10.365 4.429 7.785 1.00 0.00 O ATOM 0 H SER A 2 8.651 3.137 5.593 1.00 0.00 H new ATOM 0 HA SER A 2 7.800 5.555 7.035 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.622 5.457 6.008 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.950 6.402 7.321 1.00 0.00 H new ATOM 0 HG SER A 2 11.271 4.641 8.094 1.00 0.00 H new ATOM 43 N LEU A 4 5.515 4.943 2.661 1.00 0.00 N ATOM 44 CA LEU A 4 5.145 3.821 1.806 1.00 0.00 C ATOM 45 C LEU A 4 3.634 3.639 1.773 1.00 0.00 C ATOM 46 O LEU A 4 3.001 3.867 0.742 1.00 0.00 O ATOM 47 CB LEU A 4 5.820 2.535 2.297 1.00 0.00 C ATOM 48 CG LEU A 4 7.078 2.271 1.468 1.00 0.00 C ATOM 49 CD1 LEU A 4 7.797 1.033 2.011 1.00 0.00 C ATOM 50 CD2 LEU A 4 6.681 2.032 0.010 1.00 0.00 C ATOM 0 HA LEU A 4 5.487 4.037 0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.079 2.628 3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.132 1.694 2.211 1.00 0.00 H new ATOM 0 HG LEU A 4 7.744 3.132 1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.694 0.845 1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.076 1.201 3.051 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.134 0.170 1.949 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.575 1.843 -0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.017 1.170 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.168 2.912 -0.376 1.00 0.00 H new ATOM 62 N ALA A 5 3.056 3.225 2.891 1.00 0.00 N ATOM 63 CA ALA A 5 1.623 3.019 2.945 1.00 0.00 C ATOM 64 C ALA A 5 1.075 3.426 4.308 1.00 0.00 C ATOM 65 O ALA A 5 -0.119 3.291 4.575 1.00 0.00 O ATOM 66 CB ALA A 5 1.321 1.552 2.666 1.00 0.00 C ATOM 0 H ALA A 5 3.552 3.028 3.760 1.00 0.00 H new ATOM 0 HA ALA A 5 1.140 3.639 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.244 1.388 2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.693 1.286 1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.810 0.931 3.417 1.00 0.00 H new ATOM 72 N LEU A 6 1.958 3.922 5.166 1.00 0.00 N ATOM 73 CA LEU A 6 1.556 4.342 6.502 1.00 0.00 C ATOM 74 C LEU A 6 2.238 5.657 6.882 1.00 0.00 C ATOM 75 O LEU A 6 2.820 5.784 7.959 1.00 0.00 O ATOM 76 CB LEU A 6 1.913 3.249 7.516 1.00 0.00 C ATOM 77 CG LEU A 6 0.646 2.773 8.233 1.00 0.00 C ATOM 78 CD1 LEU A 6 -0.128 1.815 7.324 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.036 2.048 9.523 1.00 0.00 C ATOM 0 H LEU A 6 2.950 4.043 4.963 1.00 0.00 H new ATOM 0 HA LEU A 6 0.478 4.502 6.510 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.391 2.411 7.008 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.630 3.633 8.242 1.00 0.00 H new ATOM 0 HG LEU A 6 0.018 3.632 8.471 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.029 1.477 7.835 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.404 2.330 6.404 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.498 0.955 7.085 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.136 1.708 10.036 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.663 1.189 9.283 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.587 2.730 10.171 1.00 0.00 H new ATOM 91 N CYS A 7 2.155 6.638 5.988 1.00 0.00 N ATOM 92 CA CYS A 7 2.764 7.940 6.238 1.00 0.00 C ATOM 93 C CYS A 7 1.699 8.969 6.600 1.00 0.00 C ATOM 94 O CYS A 7 1.915 10.174 6.466 1.00 0.00 O ATOM 95 CB CYS A 7 3.525 8.408 4.997 1.00 0.00 C ATOM 96 SG CYS A 7 5.288 8.044 5.205 1.00 0.00 S ATOM 0 H CYS A 7 1.676 6.557 5.091 1.00 0.00 H new ATOM 0 HA CYS A 7 3.457 7.841 7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.140 7.906 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.378 9.478 4.847 1.00 0.00 H new ATOM 0 HG CYS A 7 5.940 8.438 4.151 1.00 0.00 H new ATOM 101 N ALA A 8 0.552 8.487 7.060 1.00 0.00 N ATOM 102 CA ALA A 8 -0.540 9.374 7.441 1.00 0.00 C ATOM 103 C ALA A 8 -1.072 9.006 8.822 1.00 0.00 C ATOM 104 O ALA A 8 -0.849 7.881 9.241 1.00 0.00 O ATOM 105 CB ALA A 8 -1.670 9.283 6.414 1.00 0.00 C ATOM 106 OXT ALA A 8 -1.695 9.853 9.441 1.00 0.00 O ATOM 0 H ALA A 8 0.354 7.493 7.178 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.160 10.395 7.472 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.482 9.949 6.706 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.295 9.577 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.039 8.258 6.369 1.00 0.00 H new