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+ 154:sc= -0.127 (180deg=-0.563) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= 0.223 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.910 0.735 7.521 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.051 1.113 6.362 1.00 0.00 C ATOM 3 C PHE A 1 8.682 2.588 6.469 1.00 0.00 C ATOM 4 O PHE A 1 7.802 2.963 7.245 1.00 0.00 O ATOM 5 CB PHE A 1 7.785 0.254 6.370 1.00 0.00 C ATOM 6 CG PHE A 1 8.000 -0.968 5.511 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.934 -1.507 4.779 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.265 -1.565 5.445 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.133 -2.641 3.984 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.464 -2.699 4.649 1.00 0.00 C ATOM 11 CZ PHE A 1 8.398 -3.238 3.918 1.00 0.00 C ATOM 0 H1 PHE A 1 9.808 -0.282 7.712 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.904 0.948 7.301 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.618 1.275 8.360 1.00 0.00 H new ATOM 0 HA PHE A 1 9.591 0.946 5.430 1.00 0.00 H new ATOM 0 HB2 PHE A 1 7.541 -0.044 7.390 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.939 0.831 5.995 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.958 -1.047 4.828 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.088 -1.150 6.009 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.310 -3.056 3.421 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.440 -3.159 4.599 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.551 -4.113 3.304 1.00 0.00 H new ATOM 23 N SER A 2 9.361 3.422 5.688 1.00 0.00 N ATOM 24 CA SER A 2 9.097 4.856 5.704 1.00 0.00 C ATOM 25 C SER A 2 8.405 5.292 4.416 1.00 0.00 C ATOM 26 O SER A 2 8.664 4.744 3.344 1.00 0.00 O ATOM 27 CB SER A 2 10.408 5.625 5.870 1.00 0.00 C ATOM 28 OG SER A 2 11.472 4.703 6.065 1.00 0.00 O ATOM 0 H SER A 2 10.093 3.132 5.040 1.00 0.00 H new ATOM 0 HA SER A 2 8.438 5.075 6.544 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.598 6.236 4.988 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.340 6.304 6.720 1.00 0.00 H new ATOM 0 HG SER A 2 12.314 5.193 6.170 1.00 0.00 H new ATOM 43 N LEU A 4 5.511 4.859 2.654 1.00 0.00 N ATOM 44 CA LEU A 4 5.156 3.746 1.777 1.00 0.00 C ATOM 45 C LEU A 4 3.647 3.556 1.735 1.00 0.00 C ATOM 46 O LEU A 4 3.014 3.805 0.709 1.00 0.00 O ATOM 47 CB LEU A 4 5.842 2.459 2.254 1.00 0.00 C ATOM 48 CG LEU A 4 7.111 2.226 1.433 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.063 1.316 2.211 1.00 0.00 C ATOM 50 CD2 LEU A 4 6.742 1.560 0.105 1.00 0.00 C ATOM 0 HA LEU A 4 5.500 3.976 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.090 2.537 3.313 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.165 1.611 2.146 1.00 0.00 H new ATOM 0 HG LEU A 4 7.599 3.181 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.967 1.150 1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.325 1.788 3.158 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.576 0.360 2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.645 1.393 -0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.254 0.605 0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.063 2.207 -0.450 1.00 0.00 H new ATOM 62 N ALA A 5 3.071 3.119 2.845 1.00 0.00 N ATOM 63 CA ALA A 5 1.641 2.909 2.902 1.00 0.00 C ATOM 64 C ALA A 5 1.112 3.308 4.274 1.00 0.00 C ATOM 65 O ALA A 5 -0.031 3.014 4.626 1.00 0.00 O ATOM 66 CB ALA A 5 1.339 1.445 2.613 1.00 0.00 C ATOM 0 H ALA A 5 3.570 2.906 3.709 1.00 0.00 H new ATOM 0 HA ALA A 5 1.147 3.528 2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.262 1.281 2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.707 1.187 1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.831 0.818 3.357 1.00 0.00 H new ATOM 72 N LEU A 6 1.961 3.986 5.042 1.00 0.00 N ATOM 73 CA LEU A 6 1.586 4.437 6.376 1.00 0.00 C ATOM 74 C LEU A 6 1.540 5.960 6.424 1.00 0.00 C ATOM 75 O LEU A 6 0.465 6.559 6.456 1.00 0.00 O ATOM 76 CB LEU A 6 2.591 3.918 7.407 1.00 0.00 C ATOM 77 CG LEU A 6 1.990 2.728 8.157 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.738 3.179 8.915 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.613 1.635 7.153 1.00 0.00 C ATOM 0 H LEU A 6 2.910 4.234 4.763 1.00 0.00 H new ATOM 0 HA LEU A 6 0.597 4.045 6.611 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.514 3.619 6.911 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.849 4.711 8.109 1.00 0.00 H new ATOM 0 HG LEU A 6 2.720 2.338 8.866 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.311 2.330 9.449 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.006 3.959 9.628 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.006 3.569 8.208 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.184 0.785 7.684 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.882 2.027 6.446 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.504 1.314 6.613 1.00 0.00 H new ATOM 91 N CYS A 7 2.715 6.580 6.426 1.00 0.00 N ATOM 92 CA CYS A 7 2.804 8.033 6.466 1.00 0.00 C ATOM 93 C CYS A 7 1.745 8.657 5.564 1.00 0.00 C ATOM 94 O CYS A 7 1.101 9.641 5.933 1.00 0.00 O ATOM 95 CB CYS A 7 4.194 8.479 6.003 1.00 0.00 C ATOM 96 SG CYS A 7 5.182 7.021 5.563 1.00 0.00 S ATOM 0 H CYS A 7 3.615 6.101 6.400 1.00 0.00 H new ATOM 0 HA CYS A 7 2.635 8.364 7.491 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.107 9.145 5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.689 9.042 6.794 1.00 0.00 H new ATOM 0 HG CYS A 7 6.361 7.399 5.168 1.00 0.00 H new ATOM 101 N ALA A 8 1.569 8.080 4.379 1.00 0.00 N ATOM 102 CA ALA A 8 0.585 8.588 3.432 1.00 0.00 C ATOM 103 C ALA A 8 -0.825 8.205 3.867 1.00 0.00 C ATOM 104 O ALA A 8 -1.003 7.908 5.037 1.00 0.00 O ATOM 105 CB ALA A 8 0.863 8.023 2.038 1.00 0.00 C ATOM 106 OXT ALA A 8 -1.706 8.213 3.023 1.00 0.00 O ATOM 0 H ALA A 8 2.091 7.266 4.054 1.00 0.00 H new ATOM 0 HA ALA A 8 0.661 9.675 3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.123 8.407 1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.860 8.324 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.804 6.935 2.068 1.00 0.00 H new