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 1.118 0.040 5.279 1.00 0.00 N ATOM 9 CA GLY A 2 1.090 -0.163 3.840 1.00 0.00 C ATOM 10 C GLY A 2 1.575 -1.566 3.474 1.00 0.00 C ATOM 11 O GLY A 2 2.779 -1.814 3.413 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.076 -0.017 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.719 0.582 3.352 1.00 0.00 H new ATOM 15 N SER A 3 0.614 -2.448 3.241 1.00 0.00 N ATOM 16 CA SER A 3 0.929 -3.821 2.882 1.00 0.00 C ATOM 17 C SER A 3 1.660 -3.857 1.539 1.00 0.00 C ATOM 18 O SER A 3 2.682 -4.527 1.402 1.00 0.00 O ATOM 19 CB SER A 3 -0.337 -4.677 2.820 1.00 0.00 C ATOM 20 OG SER A 3 -0.098 -5.939 2.204 1.00 0.00 O ATOM 0 H SER A 3 -0.383 -2.239 3.294 1.00 0.00 H new ATOM 0 HA SER A 3 1.579 -4.236 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.719 -4.833 3.829 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.109 -4.143 2.265 1.00 0.00 H new ATOM 0 HG SER A 3 -0.930 -6.456 2.185 1.00 0.00 H new ATOM 26 N LEU A 4 1.108 -3.126 0.581 1.00 0.00 N ATOM 27 CA LEU A 4 1.696 -3.066 -0.747 1.00 0.00 C ATOM 28 C LEU A 4 3.007 -2.281 -0.684 1.00 0.00 C ATOM 29 O LEU A 4 4.059 -2.792 -1.068 1.00 0.00 O ATOM 30 CB LEU A 4 0.689 -2.503 -1.753 1.00 0.00 C ATOM 31 CG LEU A 4 -0.500 -3.404 -2.088 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.770 -2.578 -2.306 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.187 -4.300 -3.288 1.00 0.00 C ATOM 0 H LEU A 4 0.260 -2.571 0.698 1.00 0.00 H new ATOM 0 HA LEU A 4 1.941 -4.067 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.306 -1.559 -1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.219 -2.275 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.684 -4.058 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.600 -3.243 -2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.000 -2.019 -1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.615 -1.883 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.049 -4.931 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.037 -3.680 -4.156 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.674 -4.928 -3.058 1.00 0.00 H new ATOM 45 N TYR A 5 2.903 -1.053 -0.198 1.00 0.00 N ATOM 46 CA TYR A 5 4.069 -0.193 -0.080 1.00 0.00 C ATOM 47 C TYR A 5 3.938 0.746 1.120 1.00 0.00 C ATOM 48 O TYR A 5 4.708 0.651 2.074 1.00 0.00 O ATOM 49 CB TYR A 5 4.109 0.639 -1.363 1.00 0.00 C ATOM 50 CG TYR A 5 3.052 0.243 -2.396 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.711 0.358 -2.088 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.438 -0.226 -3.634 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.715 -0.014 -3.061 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.444 -0.599 -4.605 1.00 0.00 C ATOM 55 CZ TYR A 5 1.131 -0.475 -4.272 1.00 0.00 C ATOM 56 OH TYR A 5 0.191 -0.826 -5.189 1.00 0.00 O ATOM 0 H TYR A 5 2.029 -0.633 0.119 1.00 0.00 H new ATOM 0 HA TYR A 5 4.972 -0.787 0.062 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.975 1.690 -1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.097 0.544 -1.814 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.409 0.726 -1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.487 -0.313 -3.875 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.337 0.071 -2.834 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.734 -0.969 -5.577 1.00 0.00 H new ATOM 0 HH TYR A 5 0.632 -1.136 -6.007 1.00 0.00 H new ATOM 66 N SER A 6 2.956 1.632 1.033 1.00 0.00 N ATOM 67 CA SER A 6 2.715 2.587 2.100 1.00 0.00 C ATOM 68 C SER A 6 1.211 2.768 2.310 1.00 0.00 C ATOM 69 O SER A 6 0.751 2.920 3.442 1.00 0.00 O ATOM 70 CB SER A 6 3.373 3.934 1.793 1.00 0.00 C ATOM 71 OG SER A 6 4.032 4.479 2.935 1.00 0.00 O ATOM 0 H SER A 6 2.319 1.708 0.240 1.00 0.00 H new ATOM 0 HA SER A 6 3.159 2.196 3.015 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.093 3.810 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.616 4.636 1.442 1.00 0.00 H new ATOM 0 HG SER A 6 4.441 5.338 2.698 1.00 0.00 H new ATOM 77 N PHE A 7 0.484 2.747 1.202 1.00 0.00 N ATOM 78 CA PHE A 7 -0.960 2.907 1.251 1.00 0.00 C ATOM 79 C PHE A 7 -1.628 1.675 1.864 1.00 0.00 C ATOM 80 O PHE A 7 -2.504 1.799 2.718 1.00 0.00 O ATOM 81 CB PHE A 7 -1.440 3.068 -0.193 1.00 0.00 C ATOM 82 CG PHE A 7 -0.391 3.661 -1.136 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.243 4.818 -0.806 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.093 3.031 -2.304 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.217 5.368 -1.681 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.881 3.581 -3.178 1.00 0.00 C ATOM 87 CZ PHE A 7 1.515 4.738 -2.849 1.00 0.00 C ATOM 0 H PHE A 7 0.868 2.622 0.265 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.219 3.770 1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.746 2.094 -0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.324 3.706 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.006 5.318 0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.597 2.113 -2.566 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.721 6.287 -1.419 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.119 3.080 -4.105 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.255 5.157 -3.515 1.00 0.00 H new ATOM 97 N GLY A 8 -1.189 0.513 1.404 1.00 0.00 N ATOM 98 CA GLY A 8 -1.733 -0.742 1.896 1.00 0.00 C ATOM 99 C GLY A 8 -3.127 -0.998 1.319 1.00 0.00 C ATOM 100 O GLY A 8 -4.062 -1.301 2.059 1.00 0.00 O ATOM 0 H GLY A 8 -0.462 0.414 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.067 -1.562 1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.785 -0.718 2.985 1.00 0.00 H new ATOM 104 N LEU A 9 -3.222 -0.867 0.005 1.00 0.00 N ATOM 105 CA LEU A 9 -4.486 -1.080 -0.679 1.00 0.00 C ATOM 106 C LEU A 9 -4.871 -2.557 -0.582 1.00 0.00 C ATOM 107 O LEU A 9 -5.411 -2.996 0.432 1.00 0.00 O ATOM 108 CB LEU A 9 -4.414 -0.557 -2.115 1.00 0.00 C ATOM 109 CG LEU A 9 -4.293 0.961 -2.271 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.772 1.681 -1.009 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.866 1.360 -2.651 1.00 0.00 C ATOM 0 H LEU A 9 -2.444 -0.616 -0.605 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.280 -0.510 -0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.560 -1.022 -2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.307 -0.887 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.944 1.274 -3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.676 2.758 -1.146 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.816 1.431 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.166 1.368 -0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.807 2.443 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.177 1.033 -1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.596 0.889 -3.596 1.00 0.00 H new