USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, 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 HB1 : 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 NoAdj-H: A 3 DAL H : 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 13.085 7.864 -0.862 1.00 0.00 N1+ ATOM 2 CA PHE A 1 11.611 7.684 -0.738 1.00 0.00 C ATOM 3 C PHE A 1 11.160 8.156 0.641 1.00 0.00 C ATOM 4 O PHE A 1 11.791 7.845 1.651 1.00 0.00 O ATOM 5 CB PHE A 1 11.262 6.206 -0.932 1.00 0.00 C ATOM 6 CG PHE A 1 11.332 5.486 0.395 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.424 4.660 0.688 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.303 5.644 1.331 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.487 3.993 1.917 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.367 4.978 2.560 1.00 0.00 C ATOM 11 CZ PHE A 1 11.457 4.151 2.853 1.00 0.00 C ATOM 0 H1 PHE A 1 13.396 7.543 -1.801 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.323 8.869 -0.743 1.00 0.00 H new ATOM 0 H3 PHE A 1 13.566 7.305 -0.128 1.00 0.00 H new ATOM 0 HA PHE A 1 11.100 8.272 -1.500 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.262 6.111 -1.355 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.953 5.750 -1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.218 4.538 -0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.460 6.280 1.105 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.330 3.357 2.144 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.574 5.102 3.283 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.504 3.635 3.800 1.00 0.00 H new ATOM 23 N SER A 2 10.064 8.908 0.675 1.00 0.00 N ATOM 24 CA SER A 2 9.539 9.417 1.937 1.00 0.00 C ATOM 25 C SER A 2 8.123 8.902 2.171 1.00 0.00 C ATOM 26 O SER A 2 7.145 9.592 1.880 1.00 0.00 O ATOM 27 CB SER A 2 9.532 10.945 1.922 1.00 0.00 C ATOM 28 OG SER A 2 9.657 11.402 0.582 1.00 0.00 O ATOM 0 H SER A 2 9.526 9.176 -0.149 1.00 0.00 H new ATOM 0 HA SER A 2 10.181 9.066 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.608 11.320 2.362 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.352 11.330 2.528 1.00 0.00 H new ATOM 0 HG SER A 2 9.651 12.382 0.569 1.00 0.00 H new HETATM 34 N DAL A 3 8.021 7.687 2.697 1.00 0.00 N HETATM 35 CA DAL A 3 6.718 7.090 2.964 1.00 0.00 C HETATM 36 CB DAL A 3 6.489 6.989 4.473 1.00 0.00 C HETATM 37 C DAL A 3 6.629 5.702 2.338 1.00 0.00 C HETATM 38 O DAL A 3 7.554 5.261 1.656 1.00 0.00 O HETATM 0 HB3 DAL A 3 7.266 6.368 4.918 1.00 0.00 H new HETATM 0 HB2 DAL A 3 6.524 7.985 4.914 1.00 0.00 H new HETATM 0 HA DAL A 3 5.949 7.725 2.524 1.00 0.00 H new ATOM 43 N LEU A 4 5.511 5.021 2.570 1.00 0.00 N ATOM 44 CA LEU A 4 5.317 3.683 2.018 1.00 0.00 C ATOM 45 C LEU A 4 3.837 3.362 1.873 1.00 0.00 C ATOM 46 O LEU A 4 3.331 3.247 0.757 1.00 0.00 O ATOM 47 CB LEU A 4 5.998 2.638 2.909 1.00 0.00 C ATOM 48 CG LEU A 4 7.365 2.280 2.322 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.073 1.289 3.247 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.178 1.645 0.940 1.00 0.00 C ATOM 0 H LEU A 4 4.733 5.368 3.130 1.00 0.00 H new ATOM 0 HA LEU A 4 5.771 3.656 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.115 3.028 3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.376 1.746 2.981 1.00 0.00 H new ATOM 0 HG LEU A 4 7.967 3.183 2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.047 1.034 2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.207 1.741 4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.471 0.386 3.342 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.152 1.390 0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.575 0.742 1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.674 2.351 0.280 1.00 0.00 H new ATOM 62 N ALA A 5 3.144 3.205 2.991 1.00 0.00 N ATOM 63 CA ALA A 5 1.731 2.885 2.939 1.00 0.00 C ATOM 64 C ALA A 5 0.971 3.578 4.065 1.00 0.00 C ATOM 65 O ALA A 5 -0.232 3.819 3.957 1.00 0.00 O ATOM 66 CB ALA A 5 1.560 1.375 3.037 1.00 0.00 C ATOM 0 H ALA A 5 3.532 3.293 3.930 1.00 0.00 H new ATOM 0 HA ALA A 5 1.321 3.242 1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.500 1.126 2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.076 0.896 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.982 1.021 3.978 1.00 0.00 H new ATOM 72 N LEU A 6 1.678 3.895 5.144 1.00 0.00 N ATOM 73 CA LEU A 6 1.053 4.558 6.282 1.00 0.00 C ATOM 74 C LEU A 6 2.011 5.571 6.909 1.00 0.00 C ATOM 75 O LEU A 6 2.510 5.371 8.017 1.00 0.00 O ATOM 76 CB LEU A 6 0.637 3.514 7.326 1.00 0.00 C ATOM 77 CG LEU A 6 -0.809 3.766 7.754 1.00 0.00 C ATOM 78 CD1 LEU A 6 -1.291 2.605 8.626 1.00 0.00 C ATOM 79 CD2 LEU A 6 -0.887 5.070 8.554 1.00 0.00 C ATOM 0 H LEU A 6 2.674 3.706 5.254 1.00 0.00 H new ATOM 0 HA LEU A 6 0.169 5.091 5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.735 2.511 6.911 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.298 3.567 8.191 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.441 3.845 6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.322 2.783 8.932 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.237 1.676 8.058 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.658 2.527 9.510 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.918 5.249 8.859 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.255 4.992 9.439 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.543 5.898 7.934 1.00 0.00 H new ATOM 91 N CYS A 7 2.267 6.661 6.192 1.00 0.00 N ATOM 92 CA CYS A 7 3.168 7.695 6.688 1.00 0.00 C ATOM 93 C CYS A 7 2.896 9.023 5.988 1.00 0.00 C ATOM 94 O CYS A 7 2.430 9.979 6.609 1.00 0.00 O ATOM 95 CB CYS A 7 4.618 7.279 6.443 1.00 0.00 C ATOM 96 SG CYS A 7 4.759 6.558 4.788 1.00 0.00 S ATOM 0 H CYS A 7 1.867 6.850 5.273 1.00 0.00 H new ATOM 0 HA CYS A 7 2.998 7.818 7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.277 8.143 6.534 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.934 6.557 7.196 1.00 0.00 H new ATOM 101 N ALA A 8 3.190 9.072 4.693 1.00 0.00 N ATOM 102 CA ALA A 8 2.974 10.286 3.916 1.00 0.00 C ATOM 103 C ALA A 8 1.505 10.695 3.954 1.00 0.00 C ATOM 104 O ALA A 8 1.132 11.562 3.180 1.00 0.00 O ATOM 105 CB ALA A 8 3.404 10.058 2.465 1.00 0.00 C ATOM 106 OXT ALA A 8 0.777 10.136 4.757 1.00 0.00 O ATOM 0 H ALA A 8 3.576 8.291 4.163 1.00 0.00 H new ATOM 0 HA ALA A 8 3.572 11.086 4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.240 10.969 1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.462 9.796 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.817 9.247 2.035 1.00 0.00 H new TER 112 ALA A 8