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 0.844 -0.102 4.858 1.00 0.00 N ATOM 9 CA GLY A 2 1.626 -0.087 3.633 1.00 0.00 C ATOM 10 C GLY A 2 2.053 -1.502 3.237 1.00 0.00 C ATOM 11 O GLY A 2 3.238 -1.764 3.040 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.040 0.358 2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.508 0.538 3.768 1.00 0.00 H new ATOM 15 N SER A 3 1.063 -2.377 3.134 1.00 0.00 N ATOM 16 CA SER A 3 1.322 -3.759 2.765 1.00 0.00 C ATOM 17 C SER A 3 1.890 -3.824 1.346 1.00 0.00 C ATOM 18 O SER A 3 2.881 -4.511 1.101 1.00 0.00 O ATOM 19 CB SER A 3 0.050 -4.603 2.867 1.00 0.00 C ATOM 20 OG SER A 3 0.320 -5.994 2.723 1.00 0.00 O ATOM 0 H SER A 3 0.081 -2.156 3.299 1.00 0.00 H new ATOM 0 HA SER A 3 2.054 -4.168 3.461 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.428 -4.424 3.830 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.656 -4.289 2.098 1.00 0.00 H new ATOM 0 HG SER A 3 -0.517 -6.499 2.796 1.00 0.00 H new ATOM 26 N LEU A 4 1.238 -3.101 0.448 1.00 0.00 N ATOM 27 CA LEU A 4 1.666 -3.068 -0.940 1.00 0.00 C ATOM 28 C LEU A 4 2.987 -2.304 -1.045 1.00 0.00 C ATOM 29 O LEU A 4 3.973 -2.830 -1.557 1.00 0.00 O ATOM 30 CB LEU A 4 0.556 -2.503 -1.830 1.00 0.00 C ATOM 31 CG LEU A 4 -0.656 -3.411 -2.050 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.950 -2.598 -2.089 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.478 -4.267 -3.305 1.00 0.00 C ATOM 0 H LEU A 4 0.416 -2.533 0.654 1.00 0.00 H new ATOM 0 HA LEU A 4 1.852 -4.078 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.209 -1.567 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.985 -2.261 -2.802 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.731 -4.093 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.796 -3.267 -2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.076 -2.070 -1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.902 -1.876 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.353 -4.903 -3.439 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.364 -3.619 -4.174 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.410 -4.890 -3.198 1.00 0.00 H new ATOM 45 N TYR A 5 2.963 -1.074 -0.551 1.00 0.00 N ATOM 46 CA TYR A 5 4.147 -0.233 -0.582 1.00 0.00 C ATOM 47 C TYR A 5 4.191 0.695 0.634 1.00 0.00 C ATOM 48 O TYR A 5 5.078 0.576 1.478 1.00 0.00 O ATOM 49 CB TYR A 5 4.029 0.614 -1.851 1.00 0.00 C ATOM 50 CG TYR A 5 2.837 0.246 -2.736 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.551 0.378 -2.252 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.047 -0.218 -4.018 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.429 0.032 -3.085 1.00 0.00 C ATOM 54 CE2 TYR A 5 1.925 -0.565 -4.851 1.00 0.00 C ATOM 55 CZ TYR A 5 0.671 -0.423 -4.343 1.00 0.00 C ATOM 56 OH TYR A 5 -0.389 -0.750 -5.130 1.00 0.00 O ATOM 0 H TYR A 5 2.143 -0.641 -0.127 1.00 0.00 H new ATOM 0 HA TYR A 5 5.051 -0.841 -0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.948 1.664 -1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.945 0.510 -2.432 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.387 0.741 -1.248 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.053 -0.321 -4.397 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.582 0.132 -2.719 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.076 -0.930 -5.856 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.066 -1.059 -6.002 1.00 0.00 H new ATOM 66 N SER A 6 3.225 1.599 0.684 1.00 0.00 N ATOM 67 CA SER A 6 3.142 2.548 1.782 1.00 0.00 C ATOM 68 C SER A 6 1.682 2.757 2.184 1.00 0.00 C ATOM 69 O SER A 6 1.372 2.897 3.367 1.00 0.00 O ATOM 70 CB SER A 6 3.787 3.882 1.407 1.00 0.00 C ATOM 71 OG SER A 6 3.681 4.841 2.456 1.00 0.00 O ATOM 0 H SER A 6 2.492 1.695 -0.019 1.00 0.00 H new ATOM 0 HA SER A 6 3.689 2.138 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.838 3.722 1.168 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.312 4.274 0.508 1.00 0.00 H new ATOM 0 HG SER A 6 4.106 5.679 2.178 1.00 0.00 H new ATOM 77 N PHE A 7 0.820 2.775 1.177 1.00 0.00 N ATOM 78 CA PHE A 7 -0.601 2.965 1.410 1.00 0.00 C ATOM 79 C PHE A 7 -1.214 1.739 2.090 1.00 0.00 C ATOM 80 O PHE A 7 -1.968 1.872 3.054 1.00 0.00 O ATOM 81 CB PHE A 7 -1.257 3.157 0.041 1.00 0.00 C ATOM 82 CG PHE A 7 -0.311 3.700 -1.032 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.403 4.834 -0.797 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.185 3.052 -2.220 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.280 5.340 -1.793 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.692 3.557 -3.215 1.00 0.00 C ATOM 87 CZ PHE A 7 1.406 4.690 -2.981 1.00 0.00 C ATOM 0 H PHE A 7 1.079 2.661 0.197 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.760 3.825 2.061 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.660 2.201 -0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.100 3.839 0.146 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.303 5.349 0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.753 2.152 -2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.847 6.240 -1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.792 3.041 -4.158 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.073 5.074 -3.738 1.00 0.00 H new ATOM 97 N GLY A 8 -0.870 0.575 1.561 1.00 0.00 N ATOM 98 CA GLY A 8 -1.378 -0.674 2.104 1.00 0.00 C ATOM 99 C GLY A 8 -2.859 -0.856 1.766 1.00 0.00 C ATOM 100 O GLY A 8 -3.691 -0.992 2.662 1.00 0.00 O ATOM 0 H GLY A 8 -0.245 0.470 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.804 -1.509 1.703 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.244 -0.686 3.186 1.00 0.00 H new ATOM 104 N LEU A 9 -3.143 -0.854 0.473 1.00 0.00 N ATOM 105 CA LEU A 9 -4.509 -1.017 0.006 1.00 0.00 C ATOM 106 C LEU A 9 -4.984 -2.437 0.319 1.00 0.00 C ATOM 107 O LEU A 9 -5.446 -2.712 1.424 1.00 0.00 O ATOM 108 CB LEU A 9 -4.618 -0.645 -1.474 1.00 0.00 C ATOM 109 CG LEU A 9 -4.706 0.850 -1.785 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.598 1.569 -0.771 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.313 1.477 -1.868 1.00 0.00 C ATOM 0 H LEU A 9 -2.450 -0.742 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.175 -0.334 0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.753 -1.054 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.500 -1.134 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.170 0.968 -2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.644 2.630 -1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.602 1.145 -0.805 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.185 1.444 0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.405 2.540 -2.090 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.799 1.349 -0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.741 0.990 -2.658 1.00 0.00 H new