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 0.813 0.238 4.755 1.00 0.00 N ATOM 9 CA GLY A 2 1.670 0.194 3.582 1.00 0.00 C ATOM 10 C GLY A 2 2.136 -1.235 3.299 1.00 0.00 C ATOM 11 O GLY A 2 3.330 -1.481 3.132 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.131 0.583 2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.535 0.839 3.734 1.00 0.00 H new ATOM 15 N SER A 3 1.171 -2.141 3.253 1.00 0.00 N ATOM 16 CA SER A 3 1.468 -3.540 2.992 1.00 0.00 C ATOM 17 C SER A 3 2.053 -3.697 1.587 1.00 0.00 C ATOM 18 O SER A 3 3.063 -4.374 1.403 1.00 0.00 O ATOM 19 CB SER A 3 0.218 -4.407 3.148 1.00 0.00 C ATOM 20 OG SER A 3 0.389 -5.419 4.135 1.00 0.00 O ATOM 0 H SER A 3 0.182 -1.934 3.392 1.00 0.00 H new ATOM 0 HA SER A 3 2.203 -3.876 3.724 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.629 -3.776 3.419 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.023 -4.871 2.191 1.00 0.00 H new ATOM 0 HG SER A 3 -0.432 -5.950 4.205 1.00 0.00 H new ATOM 26 N LEU A 4 1.392 -3.061 0.631 1.00 0.00 N ATOM 27 CA LEU A 4 1.833 -3.122 -0.753 1.00 0.00 C ATOM 28 C LEU A 4 3.136 -2.334 -0.903 1.00 0.00 C ATOM 29 O LEU A 4 4.141 -2.870 -1.365 1.00 0.00 O ATOM 30 CB LEU A 4 0.719 -2.656 -1.692 1.00 0.00 C ATOM 31 CG LEU A 4 -0.466 -3.609 -1.852 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.781 -2.835 -1.964 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.254 -4.552 -3.038 1.00 0.00 C ATOM 0 H LEU A 4 0.554 -2.501 0.787 1.00 0.00 H new ATOM 0 HA LEU A 4 2.048 -4.151 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.343 -1.699 -1.331 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.152 -2.478 -2.676 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.531 -4.227 -0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.608 -3.536 -2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.931 -2.240 -1.063 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.743 -2.177 -2.832 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.111 -5.219 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.149 -3.968 -3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.649 -5.141 -2.878 1.00 0.00 H new ATOM 45 N TYR A 5 3.075 -1.072 -0.504 1.00 0.00 N ATOM 46 CA TYR A 5 4.237 -0.204 -0.588 1.00 0.00 C ATOM 47 C TYR A 5 4.246 0.814 0.554 1.00 0.00 C ATOM 48 O TYR A 5 5.127 0.782 1.413 1.00 0.00 O ATOM 49 CB TYR A 5 4.112 0.542 -1.918 1.00 0.00 C ATOM 50 CG TYR A 5 2.938 0.077 -2.783 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.644 0.212 -2.321 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.173 -0.477 -4.025 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.540 -0.226 -3.135 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.068 -0.915 -4.839 1.00 0.00 C ATOM 55 CZ TYR A 5 0.806 -0.768 -4.353 1.00 0.00 C ATOM 56 OH TYR A 5 -0.237 -1.180 -5.122 1.00 0.00 O ATOM 0 H TYR A 5 2.239 -0.630 -0.122 1.00 0.00 H new ATOM 0 HA TYR A 5 5.156 -0.787 -0.520 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.002 1.608 -1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.037 0.418 -2.481 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.460 0.646 -1.349 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.185 -0.582 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.477 -0.126 -2.786 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.238 -1.350 -5.813 1.00 0.00 H new ATOM 0 HH TYR A 5 0.103 -1.545 -5.966 1.00 0.00 H new ATOM 66 N SER A 6 3.255 1.694 0.528 1.00 0.00 N ATOM 67 CA SER A 6 3.139 2.719 1.551 1.00 0.00 C ATOM 68 C SER A 6 1.668 2.921 1.923 1.00 0.00 C ATOM 69 O SER A 6 1.344 3.140 3.089 1.00 0.00 O ATOM 70 CB SER A 6 3.752 4.039 1.080 1.00 0.00 C ATOM 71 OG SER A 6 4.026 4.919 2.168 1.00 0.00 O ATOM 0 H SER A 6 2.526 1.718 -0.185 1.00 0.00 H new ATOM 0 HA SER A 6 3.689 2.388 2.432 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.675 3.837 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.071 4.526 0.382 1.00 0.00 H new ATOM 0 HG SER A 6 4.418 5.750 1.826 1.00 0.00 H new ATOM 77 N PHE A 7 0.818 2.839 0.910 1.00 0.00 N ATOM 78 CA PHE A 7 -0.610 3.010 1.116 1.00 0.00 C ATOM 79 C PHE A 7 -1.200 1.824 1.882 1.00 0.00 C ATOM 80 O PHE A 7 -1.966 2.008 2.826 1.00 0.00 O ATOM 81 CB PHE A 7 -1.257 3.081 -0.268 1.00 0.00 C ATOM 82 CG PHE A 7 -0.314 3.567 -1.372 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.368 4.733 -1.217 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.160 2.832 -2.506 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.243 5.184 -2.241 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.715 3.284 -3.530 1.00 0.00 C ATOM 87 CZ PHE A 7 1.398 4.450 -3.376 1.00 0.00 C ATOM 0 H PHE A 7 1.091 2.656 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.796 3.912 1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.632 2.093 -0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.119 3.747 -0.221 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.245 5.316 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.702 1.906 -2.628 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.785 6.110 -2.119 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.838 2.701 -4.431 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.063 4.793 -4.155 1.00 0.00 H new ATOM 97 N GLY A 8 -0.821 0.631 1.445 1.00 0.00 N ATOM 98 CA GLY A 8 -1.302 -0.585 2.077 1.00 0.00 C ATOM 99 C GLY A 8 -2.774 -0.831 1.742 1.00 0.00 C ATOM 100 O GLY A 8 -3.612 -0.920 2.638 1.00 0.00 O ATOM 0 H GLY A 8 -0.186 0.482 0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.703 -1.433 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.179 -0.511 3.157 1.00 0.00 H new ATOM 104 N LEU A 9 -3.045 -0.936 0.448 1.00 0.00 N ATOM 105 CA LEU A 9 -4.401 -1.170 -0.016 1.00 0.00 C ATOM 106 C LEU A 9 -4.843 -2.575 0.399 1.00 0.00 C ATOM 107 O LEU A 9 -4.037 -3.360 0.897 1.00 0.00 O ATOM 108 CB LEU A 9 -4.504 -0.913 -1.520 1.00 0.00 C ATOM 109 CG LEU A 9 -4.627 0.552 -1.944 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.548 1.321 -0.995 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.250 1.206 -2.062 1.00 0.00 C ATOM 0 H LEU A 9 -2.348 -0.863 -0.293 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.090 -0.467 0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.623 -1.337 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.369 -1.455 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.084 0.585 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.618 2.360 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.540 0.870 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.143 1.283 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.366 2.247 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.743 1.163 -1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.658 0.675 -2.808 1.00 0.00 H new