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 1.615 0.213 5.072 1.00 0.00 N ATOM 9 CA GLY A 2 1.740 0.051 3.633 1.00 0.00 C ATOM 10 C GLY A 2 2.147 -1.379 3.275 1.00 0.00 C ATOM 11 O GLY A 2 3.327 -1.659 3.066 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.792 0.294 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.481 0.751 3.248 1.00 0.00 H new ATOM 15 N SER A 3 1.149 -2.247 3.214 1.00 0.00 N ATOM 16 CA SER A 3 1.388 -3.643 2.886 1.00 0.00 C ATOM 17 C SER A 3 1.932 -3.757 1.460 1.00 0.00 C ATOM 18 O SER A 3 2.915 -4.458 1.221 1.00 0.00 O ATOM 19 CB SER A 3 0.111 -4.471 3.035 1.00 0.00 C ATOM 20 OG SER A 3 0.239 -5.474 4.039 1.00 0.00 O ATOM 0 H SER A 3 0.172 -2.011 3.386 1.00 0.00 H new ATOM 0 HA SER A 3 2.126 -4.038 3.584 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.721 -3.812 3.285 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.130 -4.941 2.081 1.00 0.00 H new ATOM 0 HG SER A 3 -0.598 -5.980 4.105 1.00 0.00 H new ATOM 26 N LEU A 4 1.268 -3.060 0.549 1.00 0.00 N ATOM 27 CA LEU A 4 1.673 -3.075 -0.846 1.00 0.00 C ATOM 28 C LEU A 4 2.995 -2.320 -0.998 1.00 0.00 C ATOM 29 O LEU A 4 3.977 -2.872 -1.491 1.00 0.00 O ATOM 30 CB LEU A 4 0.551 -2.537 -1.735 1.00 0.00 C ATOM 31 CG LEU A 4 -0.696 -3.417 -1.850 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.964 -2.565 -1.931 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.578 -4.383 -3.031 1.00 0.00 C ATOM 0 H LEU A 4 0.452 -2.481 0.750 1.00 0.00 H new ATOM 0 HA LEU A 4 1.850 -4.097 -1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.249 -1.562 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.952 -2.378 -2.736 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.772 -4.021 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.835 -3.215 -2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.050 -1.954 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.912 -1.918 -2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.477 -4.997 -3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.464 -3.816 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.291 -5.025 -2.890 1.00 0.00 H new ATOM 45 N TYR A 5 2.975 -1.067 -0.565 1.00 0.00 N ATOM 46 CA TYR A 5 4.160 -0.229 -0.647 1.00 0.00 C ATOM 47 C TYR A 5 4.204 0.772 0.509 1.00 0.00 C ATOM 48 O TYR A 5 5.094 0.710 1.356 1.00 0.00 O ATOM 49 CB TYR A 5 4.045 0.537 -1.966 1.00 0.00 C ATOM 50 CG TYR A 5 2.859 0.109 -2.833 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.569 0.273 -2.366 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.078 -0.440 -4.079 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.453 -0.129 -3.182 1.00 0.00 C ATOM 54 CE2 TYR A 5 1.961 -0.843 -4.894 1.00 0.00 C ATOM 55 CZ TYR A 5 0.703 -0.668 -4.405 1.00 0.00 C ATOM 56 OH TYR A 5 -0.351 -1.048 -5.176 1.00 0.00 O ATOM 0 H TYR A 5 2.158 -0.613 -0.157 1.00 0.00 H new ATOM 0 HA TYR A 5 5.064 -0.836 -0.594 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.958 1.602 -1.750 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.965 0.401 -2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.398 0.702 -1.390 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.087 -0.568 -4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.561 -0.005 -2.830 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.118 -1.274 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.021 -1.415 -6.023 1.00 0.00 H new ATOM 66 N SER A 6 3.233 1.673 0.506 1.00 0.00 N ATOM 67 CA SER A 6 3.149 2.686 1.544 1.00 0.00 C ATOM 68 C SER A 6 1.688 2.910 1.941 1.00 0.00 C ATOM 69 O SER A 6 1.386 3.125 3.114 1.00 0.00 O ATOM 70 CB SER A 6 3.780 4.001 1.082 1.00 0.00 C ATOM 71 OG SER A 6 4.270 4.772 2.176 1.00 0.00 O ATOM 0 H SER A 6 2.497 1.723 -0.199 1.00 0.00 H new ATOM 0 HA SER A 6 3.705 2.332 2.412 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.598 3.788 0.393 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.042 4.583 0.530 1.00 0.00 H new ATOM 0 HG SER A 6 4.667 5.603 1.839 1.00 0.00 H new ATOM 77 N PHE A 7 0.821 2.850 0.942 1.00 0.00 N ATOM 78 CA PHE A 7 -0.601 3.042 1.173 1.00 0.00 C ATOM 79 C PHE A 7 -1.200 1.855 1.928 1.00 0.00 C ATOM 80 O PHE A 7 -1.949 2.037 2.886 1.00 0.00 O ATOM 81 CB PHE A 7 -1.267 3.146 -0.201 1.00 0.00 C ATOM 82 CG PHE A 7 -0.344 3.672 -1.303 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.343 4.832 -1.117 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.210 2.982 -2.466 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.199 5.320 -2.139 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.645 3.470 -3.488 1.00 0.00 C ATOM 87 CZ PHE A 7 1.333 4.629 -3.302 1.00 0.00 C ATOM 0 H PHE A 7 1.075 2.671 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.762 3.938 1.773 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.636 2.162 -0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.134 3.802 -0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.237 5.381 -0.193 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.755 2.061 -2.613 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.744 6.241 -1.992 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.750 2.922 -4.413 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.986 5.000 -4.078 1.00 0.00 H new ATOM 97 N GLY A 8 -0.847 0.663 1.469 1.00 0.00 N ATOM 98 CA GLY A 8 -1.341 -0.555 2.090 1.00 0.00 C ATOM 99 C GLY A 8 -2.790 -0.829 1.684 1.00 0.00 C ATOM 100 O GLY A 8 -3.643 -1.065 2.538 1.00 0.00 O ATOM 0 H GLY A 8 -0.225 0.515 0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.713 -1.397 1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.274 -0.468 3.174 1.00 0.00 H new ATOM 104 N LEU A 9 -3.024 -0.788 0.380 1.00 0.00 N ATOM 105 CA LEU A 9 -4.356 -1.028 -0.148 1.00 0.00 C ATOM 106 C LEU A 9 -4.683 -2.519 -0.036 1.00 0.00 C ATOM 107 O LEU A 9 -4.564 -3.259 -1.010 1.00 0.00 O ATOM 108 CB LEU A 9 -4.475 -0.478 -1.571 1.00 0.00 C ATOM 109 CG LEU A 9 -4.402 1.044 -1.711 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.699 1.731 -0.377 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.055 1.477 -2.292 1.00 0.00 C ATOM 0 H LEU A 9 -2.314 -0.592 -0.326 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.101 -0.492 0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.682 -0.917 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.422 -0.817 -1.992 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.172 1.360 -2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.641 2.812 -0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.700 1.458 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.968 1.413 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.029 2.563 -2.381 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.252 1.148 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.923 1.029 -3.277 1.00 0.00 H new