USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 hydrogens (4 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 NoAdj-H: A 3 DAL HB2 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 SER C :(H bumps) 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 ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.662 2.833 8.684 1.00 0.00 N1+ ATOM 2 CA PHE A 1 8.560 3.094 7.716 1.00 0.00 C ATOM 3 C PHE A 1 8.475 4.589 7.431 1.00 0.00 C ATOM 4 O PHE A 1 7.907 5.349 8.216 1.00 0.00 O ATOM 5 CB PHE A 1 7.236 2.601 8.304 1.00 0.00 C ATOM 6 CG PHE A 1 6.829 1.317 7.624 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.519 0.131 7.900 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.765 1.311 6.715 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.144 -1.060 7.268 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.389 0.119 6.083 1.00 0.00 C ATOM 11 CZ PHE A 1 6.080 -1.067 6.359 1.00 0.00 C ATOM 0 H1 PHE A 1 9.719 1.813 8.878 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.563 3.160 8.281 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.474 3.344 9.570 1.00 0.00 H new ATOM 0 HA PHE A 1 8.759 2.563 6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 1 7.340 2.439 9.377 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.462 3.357 8.169 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.341 0.135 8.601 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.233 2.226 6.501 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.676 -1.975 7.482 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.566 0.115 5.383 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.792 -1.986 5.871 1.00 0.00 H new ATOM 23 N SER A 2 9.037 5.002 6.301 1.00 0.00 N ATOM 24 CA SER A 2 9.013 6.407 5.917 1.00 0.00 C ATOM 25 C SER A 2 8.487 6.556 4.494 1.00 0.00 C ATOM 26 O SER A 2 9.200 6.285 3.527 1.00 0.00 O ATOM 27 CB SER A 2 10.419 6.999 6.010 1.00 0.00 C ATOM 28 OG SER A 2 10.428 8.034 6.983 1.00 0.00 O ATOM 0 H SER A 2 9.512 4.388 5.639 1.00 0.00 H new ATOM 0 HA SER A 2 8.352 6.943 6.598 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.136 6.223 6.280 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.725 7.392 5.041 1.00 0.00 H new ATOM 0 HG SER A 2 11.329 8.415 7.047 1.00 0.00 H new HETATM 34 N DAL A 3 7.237 6.984 4.373 1.00 0.00 N HETATM 35 CA DAL A 3 6.625 7.161 3.062 1.00 0.00 C HETATM 36 CB DAL A 3 5.237 7.787 3.213 1.00 0.00 C HETATM 37 C DAL A 3 6.509 5.820 2.344 1.00 0.00 C HETATM 38 O DAL A 3 7.310 5.507 1.463 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.607 7.134 3.817 1.00 0.00 H new HETATM 0 HB1 DAL A 3 4.787 7.916 2.229 1.00 0.00 H new HETATM 0 HA DAL A 3 7.257 7.824 2.471 1.00 0.00 H new HETATM 0 H DAL A 3 6.733 7.268 5.213 1.00 0.00 H new ATOM 43 N LEU A 4 5.510 5.031 2.728 1.00 0.00 N ATOM 44 CA LEU A 4 5.306 3.722 2.113 1.00 0.00 C ATOM 45 C LEU A 4 3.825 3.416 1.929 1.00 0.00 C ATOM 46 O LEU A 4 3.335 3.359 0.802 1.00 0.00 O ATOM 47 CB LEU A 4 5.968 2.629 2.961 1.00 0.00 C ATOM 48 CG LEU A 4 7.332 2.282 2.363 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.203 1.613 3.427 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.138 1.321 1.186 1.00 0.00 C ATOM 0 H LEU A 4 4.835 5.271 3.454 1.00 0.00 H new ATOM 0 HA LEU A 4 5.769 3.742 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.085 2.971 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.335 1.742 2.991 1.00 0.00 H new ATOM 0 HG LEU A 4 7.820 3.193 2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.175 1.366 2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.339 2.294 4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.717 0.701 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.108 1.071 0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.651 0.411 1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.517 1.796 0.427 1.00 0.00 H new ATOM 62 N ALA A 5 3.112 3.207 3.028 1.00 0.00 N ATOM 63 CA ALA A 5 1.699 2.894 2.941 1.00 0.00 C ATOM 64 C ALA A 5 0.929 3.556 4.080 1.00 0.00 C ATOM 65 O ALA A 5 -0.283 3.753 3.994 1.00 0.00 O ATOM 66 CB ALA A 5 1.521 1.380 2.987 1.00 0.00 C ATOM 0 H ALA A 5 3.486 3.248 3.976 1.00 0.00 H new ATOM 0 HA ALA A 5 1.302 3.279 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.461 1.136 2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.050 0.926 2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.925 0.994 3.923 1.00 0.00 H new ATOM 72 N LEU A 6 1.646 3.905 5.141 1.00 0.00 N ATOM 73 CA LEU A 6 1.030 4.557 6.291 1.00 0.00 C ATOM 74 C LEU A 6 1.984 5.588 6.881 1.00 0.00 C ATOM 75 O LEU A 6 2.335 5.526 8.060 1.00 0.00 O ATOM 76 CB LEU A 6 0.664 3.523 7.356 1.00 0.00 C ATOM 77 CG LEU A 6 1.902 2.702 7.720 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.805 2.250 9.178 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.986 1.476 6.808 1.00 0.00 C ATOM 0 H LEU A 6 2.650 3.749 5.230 1.00 0.00 H new ATOM 0 HA LEU A 6 0.121 5.059 5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.272 4.022 8.242 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.124 2.867 6.985 1.00 0.00 H new ATOM 0 HG LEU A 6 2.795 3.313 7.590 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.687 1.665 9.437 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.746 3.124 9.827 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.912 1.639 9.311 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.868 0.890 7.066 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.093 0.864 6.938 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.057 1.799 5.769 1.00 0.00 H new ATOM 91 N CYS A 7 2.405 6.531 6.045 1.00 0.00 N ATOM 92 CA CYS A 7 3.327 7.576 6.483 1.00 0.00 C ATOM 93 C CYS A 7 2.793 8.963 6.118 1.00 0.00 C ATOM 94 O CYS A 7 2.497 9.770 6.999 1.00 0.00 O ATOM 95 CB CYS A 7 4.713 7.340 5.858 1.00 0.00 C ATOM 96 SG CYS A 7 5.164 8.717 4.766 1.00 0.00 S ATOM 0 H CYS A 7 2.125 6.595 5.066 1.00 0.00 H new ATOM 0 HA CYS A 7 3.418 7.533 7.568 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.459 7.233 6.645 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.709 6.407 5.294 1.00 0.00 H new ATOM 101 N ALA A 8 2.676 9.241 4.819 1.00 0.00 N ATOM 102 CA ALA A 8 2.180 10.539 4.369 1.00 0.00 C ATOM 103 C ALA A 8 0.707 10.452 3.988 1.00 0.00 C ATOM 104 O ALA A 8 0.137 9.383 4.134 1.00 0.00 O ATOM 105 CB ALA A 8 2.991 11.017 3.165 1.00 0.00 C ATOM 106 OXT ALA A 8 0.169 11.457 3.553 1.00 0.00 O ATOM 0 H ALA A 8 2.915 8.592 4.069 1.00 0.00 H new ATOM 0 HA ALA A 8 2.288 11.250 5.188 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.616 11.986 2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.040 11.111 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.897 10.296 2.353 1.00 0.00 H new TER 112 ALA A 8