USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N GLY A 2 0.890 0.215 4.764 1.00 0.00 N ATOM 9 CA GLY A 2 1.740 0.183 3.586 1.00 0.00 C ATOM 10 C GLY A 2 2.203 -1.243 3.284 1.00 0.00 C ATOM 11 O GLY A 2 3.395 -1.487 3.100 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.196 0.582 2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.607 0.826 3.741 1.00 0.00 H new ATOM 15 N SER A 3 1.237 -2.149 3.242 1.00 0.00 N ATOM 16 CA SER A 3 1.530 -3.544 2.964 1.00 0.00 C ATOM 17 C SER A 3 2.097 -3.689 1.550 1.00 0.00 C ATOM 18 O SER A 3 3.105 -4.364 1.348 1.00 0.00 O ATOM 19 CB SER A 3 0.281 -4.413 3.126 1.00 0.00 C ATOM 20 OG SER A 3 0.547 -5.596 3.875 1.00 0.00 O ATOM 0 H SER A 3 0.250 -1.943 3.396 1.00 0.00 H new ATOM 0 HA SER A 3 2.274 -3.886 3.684 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.499 -3.837 3.623 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.101 -4.685 2.142 1.00 0.00 H new ATOM 0 HG SER A 3 -0.275 -6.123 3.958 1.00 0.00 H new ATOM 26 N LEU A 4 1.424 -3.043 0.609 1.00 0.00 N ATOM 27 CA LEU A 4 1.849 -3.092 -0.780 1.00 0.00 C ATOM 28 C LEU A 4 3.149 -2.302 -0.940 1.00 0.00 C ATOM 29 O LEU A 4 4.149 -2.835 -1.419 1.00 0.00 O ATOM 30 CB LEU A 4 0.724 -2.615 -1.701 1.00 0.00 C ATOM 31 CG LEU A 4 -0.464 -3.567 -1.857 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.780 -2.791 -1.945 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.267 -4.499 -3.054 1.00 0.00 C ATOM 0 H LEU A 4 0.589 -2.484 0.781 1.00 0.00 H new ATOM 0 HA LEU A 4 2.061 -4.119 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.353 -1.661 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.145 -2.426 -2.689 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.518 -4.194 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.608 -3.491 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.918 -2.205 -1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.752 -2.123 -2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.126 -5.165 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.172 -3.907 -3.964 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.637 -5.090 -2.910 1.00 0.00 H new ATOM 45 N TYR A 5 3.095 -1.043 -0.528 1.00 0.00 N ATOM 46 CA TYR A 5 4.257 -0.175 -0.619 1.00 0.00 C ATOM 47 C TYR A 5 4.280 0.831 0.533 1.00 0.00 C ATOM 48 O TYR A 5 5.170 0.791 1.380 1.00 0.00 O ATOM 49 CB TYR A 5 4.114 0.582 -1.940 1.00 0.00 C ATOM 50 CG TYR A 5 2.930 0.127 -2.794 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.642 0.257 -2.316 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.150 -0.416 -4.044 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.528 -0.173 -3.120 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.035 -0.846 -4.849 1.00 0.00 C ATOM 55 CZ TYR A 5 0.779 -0.703 -4.347 1.00 0.00 C ATOM 56 OH TYR A 5 -0.273 -1.109 -5.106 1.00 0.00 O ATOM 0 H TYR A 5 2.265 -0.604 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 5 5.177 -0.757 -0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.008 1.646 -1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.031 0.462 -2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.470 0.682 -1.338 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.158 -0.518 -4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.485 -0.077 -2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.193 -1.272 -5.829 1.00 0.00 H new ATOM 0 HH TYR A 5 0.056 -1.466 -5.957 1.00 0.00 H new ATOM 66 N SER A 6 3.289 1.712 0.527 1.00 0.00 N ATOM 67 CA SER A 6 3.185 2.728 1.561 1.00 0.00 C ATOM 68 C SER A 6 1.718 2.927 1.953 1.00 0.00 C ATOM 69 O SER A 6 1.409 3.135 3.125 1.00 0.00 O ATOM 70 CB SER A 6 3.793 4.052 1.095 1.00 0.00 C ATOM 71 OG SER A 6 4.571 4.671 2.117 1.00 0.00 O ATOM 0 H SER A 6 2.552 1.743 -0.177 1.00 0.00 H new ATOM 0 HA SER A 6 3.745 2.388 2.432 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.418 3.876 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.996 4.728 0.786 1.00 0.00 H new ATOM 0 HG SER A 6 4.943 5.513 1.780 1.00 0.00 H new ATOM 77 N PHE A 7 0.856 2.855 0.950 1.00 0.00 N ATOM 78 CA PHE A 7 -0.569 3.023 1.175 1.00 0.00 C ATOM 79 C PHE A 7 -1.150 1.830 1.937 1.00 0.00 C ATOM 80 O PHE A 7 -1.903 2.006 2.892 1.00 0.00 O ATOM 81 CB PHE A 7 -1.233 3.107 -0.201 1.00 0.00 C ATOM 82 CG PHE A 7 -0.304 3.604 -1.311 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.381 4.768 -1.154 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.163 2.881 -2.454 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.242 5.229 -2.184 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.700 3.341 -3.484 1.00 0.00 C ATOM 87 CZ PHE A 7 1.384 4.506 -3.327 1.00 0.00 C ATOM 0 H PHE A 7 1.117 2.683 -0.021 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.748 3.920 1.768 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.611 2.121 -0.472 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.094 3.772 -0.137 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.270 5.342 -0.246 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.707 1.957 -2.579 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.785 6.154 -2.060 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.813 2.766 -4.391 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.040 4.857 -4.110 1.00 0.00 H new ATOM 97 N GLY A 8 -0.776 0.642 1.484 1.00 0.00 N ATOM 98 CA GLY A 8 -1.251 -0.580 2.110 1.00 0.00 C ATOM 99 C GLY A 8 -2.726 -0.823 1.790 1.00 0.00 C ATOM 100 O GLY A 8 -3.554 -0.922 2.696 1.00 0.00 O ATOM 0 H GLY A 8 -0.150 0.500 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.656 -1.425 1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.115 -0.516 3.190 1.00 0.00 H new ATOM 104 N LEU A 9 -3.013 -0.913 0.500 1.00 0.00 N ATOM 105 CA LEU A 9 -4.375 -1.143 0.050 1.00 0.00 C ATOM 106 C LEU A 9 -4.812 -2.552 0.457 1.00 0.00 C ATOM 107 O LEU A 9 -4.112 -3.526 0.183 1.00 0.00 O ATOM 108 CB LEU A 9 -4.496 -0.872 -1.451 1.00 0.00 C ATOM 109 CG LEU A 9 -4.624 0.597 -1.859 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.532 1.358 -0.891 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.248 1.253 -1.988 1.00 0.00 C ATOM 0 H LEU A 9 -2.325 -0.831 -0.248 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.058 -0.445 0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.621 -1.291 -1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.365 -1.410 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.094 0.638 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.606 2.399 -1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.524 0.907 -0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.113 1.310 0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.368 2.297 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.729 1.201 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.665 0.730 -2.746 1.00 0.00 H new