USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=3 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+ 173:sc= 1.29 (180deg=1.1) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot -34:sc= -0.0138 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.956 2.683 4.591 1.00 0.00 N1+ ATOM 2 CA PHE A 1 11.721 3.847 3.689 1.00 0.00 C ATOM 3 C PHE A 1 10.937 4.914 4.437 1.00 0.00 C ATOM 4 O PHE A 1 10.333 4.651 5.476 1.00 0.00 O ATOM 5 CB PHE A 1 10.937 3.385 2.460 1.00 0.00 C ATOM 6 CG PHE A 1 11.018 1.894 2.377 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.870 1.125 2.563 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.246 1.284 2.119 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.948 -0.269 2.491 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.329 -0.109 2.046 1.00 0.00 C ATOM 11 CZ PHE A 1 11.179 -0.885 2.232 1.00 0.00 C ATOM 0 H1 PHE A 1 12.386 1.906 4.050 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.596 2.964 5.361 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.050 2.366 4.992 1.00 0.00 H new ATOM 0 HA PHE A 1 12.675 4.265 3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.897 3.704 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.347 3.837 1.557 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.923 1.605 2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.130 1.887 1.976 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.062 -0.869 2.635 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.278 -0.585 1.847 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.241 -1.962 2.176 1.00 0.00 H new ATOM 23 N SER A 2 10.958 6.119 3.893 1.00 0.00 N ATOM 24 CA SER A 2 10.252 7.240 4.503 1.00 0.00 C ATOM 25 C SER A 2 8.965 7.543 3.740 1.00 0.00 C ATOM 26 O SER A 2 8.929 8.434 2.893 1.00 0.00 O ATOM 27 CB SER A 2 11.147 8.478 4.509 1.00 0.00 C ATOM 28 OG SER A 2 12.506 8.076 4.389 1.00 0.00 O ATOM 0 H SER A 2 11.454 6.349 3.032 1.00 0.00 H new ATOM 0 HA SER A 2 9.998 6.971 5.528 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.877 9.140 3.686 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.002 9.041 5.431 1.00 0.00 H new ATOM 0 HG SER A 2 13.083 8.868 4.391 1.00 0.00 H new ATOM 43 N LEU A 4 5.537 4.885 2.833 1.00 0.00 N ATOM 44 CA LEU A 4 5.212 3.742 1.982 1.00 0.00 C ATOM 45 C LEU A 4 3.707 3.569 1.851 1.00 0.00 C ATOM 46 O LEU A 4 3.142 3.789 0.779 1.00 0.00 O ATOM 47 CB LEU A 4 5.839 2.466 2.553 1.00 0.00 C ATOM 48 CG LEU A 4 6.048 2.627 4.060 1.00 0.00 C ATOM 49 CD1 LEU A 4 6.344 1.261 4.685 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.229 3.571 4.313 1.00 0.00 C ATOM 0 HA LEU A 4 5.621 3.930 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.193 1.611 2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.792 2.266 2.063 1.00 0.00 H new ATOM 0 HG LEU A 4 5.146 3.043 4.509 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.493 1.377 5.759 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.505 0.589 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.246 0.843 4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.379 3.687 5.386 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.130 3.155 3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.019 4.544 3.869 1.00 0.00 H new ATOM 62 N ALA A 5 3.062 3.166 2.933 1.00 0.00 N ATOM 63 CA ALA A 5 1.628 2.963 2.904 1.00 0.00 C ATOM 64 C ALA A 5 1.004 3.413 4.217 1.00 0.00 C ATOM 65 O ALA A 5 -0.203 3.287 4.423 1.00 0.00 O ATOM 66 CB ALA A 5 1.339 1.488 2.654 1.00 0.00 C ATOM 0 H ALA A 5 3.505 2.975 3.832 1.00 0.00 H new ATOM 0 HA ALA A 5 1.192 3.558 2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.261 1.327 2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.771 1.189 1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.778 0.891 3.453 1.00 0.00 H new ATOM 72 N LEU A 6 1.841 3.949 5.098 1.00 0.00 N ATOM 73 CA LEU A 6 1.372 4.432 6.389 1.00 0.00 C ATOM 74 C LEU A 6 2.195 5.634 6.836 1.00 0.00 C ATOM 75 O LEU A 6 2.652 5.699 7.977 1.00 0.00 O ATOM 76 CB LEU A 6 1.470 3.320 7.435 1.00 0.00 C ATOM 77 CG LEU A 6 0.227 3.350 8.327 1.00 0.00 C ATOM 78 CD1 LEU A 6 -0.962 2.764 7.564 1.00 0.00 C ATOM 79 CD2 LEU A 6 0.483 2.522 9.588 1.00 0.00 C ATOM 0 H LEU A 6 2.843 4.059 4.942 1.00 0.00 H new ATOM 0 HA LEU A 6 0.330 4.735 6.287 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.556 2.351 6.944 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.368 3.452 8.039 1.00 0.00 H new ATOM 0 HG LEU A 6 0.006 4.380 8.608 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.848 2.785 8.199 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.145 3.354 6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.742 1.734 7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.402 2.543 10.223 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.704 1.492 9.308 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.330 2.940 10.132 1.00 0.00 H new ATOM 91 N CYS A 7 2.379 6.586 5.925 1.00 0.00 N ATOM 92 CA CYS A 7 3.149 7.786 6.230 1.00 0.00 C ATOM 93 C CYS A 7 2.433 8.625 7.282 1.00 0.00 C ATOM 94 O CYS A 7 3.026 9.520 7.884 1.00 0.00 O ATOM 95 CB CYS A 7 3.347 8.613 4.958 1.00 0.00 C ATOM 96 SG CYS A 7 3.960 7.543 3.632 1.00 0.00 S ATOM 0 H CYS A 7 2.008 6.550 4.976 1.00 0.00 H new ATOM 0 HA CYS A 7 4.121 7.486 6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.405 9.075 4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.054 9.422 5.143 1.00 0.00 H new ATOM 0 HG CYS A 7 4.742 6.634 4.134 1.00 0.00 H new ATOM 101 N ALA A 8 1.156 8.330 7.497 1.00 0.00 N ATOM 102 CA ALA A 8 0.367 9.064 8.479 1.00 0.00 C ATOM 103 C ALA A 8 1.133 9.193 9.791 1.00 0.00 C ATOM 104 O ALA A 8 1.900 8.296 10.098 1.00 0.00 O ATOM 105 CB ALA A 8 -0.958 8.340 8.728 1.00 0.00 C ATOM 106 OXT ALA A 8 0.943 10.189 10.469 1.00 0.00 O ATOM 0 H ALA A 8 0.648 7.593 7.008 1.00 0.00 H new ATOM 0 HA ALA A 8 0.168 10.062 8.088 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.543 8.894 9.463 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.517 8.273 7.795 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.759 7.336 9.104 1.00 0.00 H new