USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N ARG A 2 -0.905 4.377 2.224 1.00 0.00 N ATOM 14 CA ARG A 2 -1.242 4.773 0.867 1.00 0.00 C ATOM 15 C ARG A 2 -0.794 3.698 -0.126 1.00 0.00 C ATOM 16 O ARG A 2 -1.624 3.022 -0.733 1.00 0.00 O ATOM 17 CB ARG A 2 -0.582 6.102 0.500 1.00 0.00 C ATOM 18 CG ARG A 2 -1.314 6.777 -0.662 1.00 0.00 C ATOM 19 CD ARG A 2 -1.228 5.927 -1.931 1.00 0.00 C ATOM 20 NE ARG A 2 -2.398 5.025 -2.019 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.861 4.504 -3.164 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.256 4.793 -4.325 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.928 3.696 -3.148 1.00 0.00 N ATOM 0 HA ARG A 2 -2.324 4.892 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.581 6.763 1.367 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.460 5.932 0.228 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.359 6.935 -0.396 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.881 7.760 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.190 6.572 -2.809 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.308 5.342 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.882 4.785 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.443 5.409 -4.337 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.608 4.397 -5.196 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.389 3.477 -2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.281 3.299 -4.019 1.00 0.00 H new ATOM 37 N LEU A 3 0.520 3.573 -0.260 1.00 0.00 N ATOM 38 CA LEU A 3 1.088 2.592 -1.169 1.00 0.00 C ATOM 39 C LEU A 3 0.998 1.203 -0.534 1.00 0.00 C ATOM 40 O LEU A 3 0.830 0.206 -1.235 1.00 0.00 O ATOM 41 CB LEU A 3 2.509 2.993 -1.570 1.00 0.00 C ATOM 42 CG LEU A 3 3.544 1.868 -1.588 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.891 1.418 -0.167 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.071 0.702 -2.458 1.00 0.00 C ATOM 0 H LEU A 3 1.206 4.134 0.245 1.00 0.00 H new ATOM 0 HA LEU A 3 0.517 2.557 -2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.472 3.441 -2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.854 3.766 -0.884 1.00 0.00 H new ATOM 0 HG LEU A 3 4.460 2.254 -2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.629 0.617 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.300 2.260 0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.991 1.056 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.825 -0.085 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.135 0.309 -2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.915 1.050 -3.479 1.00 0.00 H new ATOM 56 N TYR A 4 1.111 1.181 0.785 1.00 0.00 N ATOM 57 CA TYR A 4 1.044 -0.070 1.522 1.00 0.00 C ATOM 58 C TYR A 4 -0.407 -0.449 1.826 1.00 0.00 C ATOM 59 O TYR A 4 -0.672 -1.527 2.354 1.00 0.00 O ATOM 60 CB TYR A 4 1.781 0.178 2.840 1.00 0.00 C ATOM 61 CG TYR A 4 3.041 1.033 2.698 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.943 2.410 2.672 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.277 0.428 2.596 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.129 3.214 2.538 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.464 1.233 2.462 1.00 0.00 C ATOM 66 CZ TYR A 4 5.331 2.586 2.439 1.00 0.00 C ATOM 67 OH TYR A 4 6.451 3.346 2.313 1.00 0.00 O ATOM 0 H TYR A 4 1.249 2.010 1.364 1.00 0.00 H new ATOM 0 HA TYR A 4 1.484 -0.882 0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.101 0.665 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.054 -0.782 3.278 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.976 2.884 2.752 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.354 -0.649 2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.066 4.292 2.517 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.438 0.772 2.382 1.00 0.00 H new ATOM 0 HH TYR A 4 7.237 2.763 2.254 1.00 0.00 H new ATOM 77 N SER A 5 -1.307 0.458 1.478 1.00 0.00 N ATOM 78 CA SER A 5 -2.725 0.231 1.707 1.00 0.00 C ATOM 79 C SER A 5 -3.319 -0.575 0.550 1.00 0.00 C ATOM 80 O SER A 5 -4.514 -0.866 0.541 1.00 0.00 O ATOM 81 CB SER A 5 -3.474 1.554 1.871 1.00 0.00 C ATOM 82 OG SER A 5 -3.799 1.817 3.234 1.00 0.00 O ATOM 0 H SER A 5 -1.083 1.351 1.039 1.00 0.00 H new ATOM 0 HA SER A 5 -2.836 -0.336 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.863 2.368 1.480 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.388 1.529 1.278 1.00 0.00 H new ATOM 0 HG SER A 5 -4.275 2.671 3.298 1.00 0.00 H new ATOM 88 N PHE A 6 -2.457 -0.914 -0.398 1.00 0.00 N ATOM 89 CA PHE A 6 -2.882 -1.680 -1.557 1.00 0.00 C ATOM 90 C PHE A 6 -2.859 -3.181 -1.259 1.00 0.00 C ATOM 91 O PHE A 6 -2.123 -3.933 -1.898 1.00 0.00 O ATOM 92 CB PHE A 6 -1.888 -1.380 -2.681 1.00 0.00 C ATOM 93 CG PHE A 6 -0.440 -1.737 -2.343 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.139 -2.295 -1.140 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.548 -1.496 -3.246 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.205 -2.626 -0.826 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.893 -1.827 -2.932 1.00 0.00 C ATOM 98 CZ PHE A 6 2.193 -2.385 -1.730 1.00 0.00 C ATOM 0 H PHE A 6 -1.466 -0.672 -0.387 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.901 -1.406 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.188 -1.929 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.942 -0.319 -2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.923 -2.486 -0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.310 -1.053 -4.202 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.443 -3.069 0.130 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.678 -1.635 -3.649 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.216 -2.637 -1.492 1.00 0.00 H new