USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 Set 1.1: A 1 ASP N :NH3+ -110:sc= 1.73 (180deg=-0.138) USER MOD Set 1.2: A 5 SER OG : rot 158:sc= 1.34 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.316 3.444 4.988 1.00 0.00 N ATOM 2 CA ASP A 1 -1.317 4.225 4.281 1.00 0.00 C ATOM 3 C ASP A 1 -1.765 4.429 2.833 1.00 0.00 C ATOM 4 O ASP A 1 -2.957 4.375 2.534 1.00 0.00 O ATOM 5 CB ASP A 1 0.032 3.502 4.259 1.00 0.00 C ATOM 6 CG ASP A 1 0.407 2.796 5.564 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.449 2.035 6.064 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.543 3.032 6.031 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.804 4.049 5.680 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.008 3.068 4.308 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.853 2.655 5.483 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.209 5.179 4.797 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.020 2.766 3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.811 4.225 4.017 1.00 0.00 H new ATOM 13 N ARG A 2 -0.787 4.657 1.969 1.00 0.00 N ATOM 14 CA ARG A 2 -1.066 4.870 0.558 1.00 0.00 C ATOM 15 C ARG A 2 -0.563 3.684 -0.267 1.00 0.00 C ATOM 16 O ARG A 2 -1.353 2.981 -0.895 1.00 0.00 O ATOM 17 CB ARG A 2 -0.401 6.152 0.052 1.00 0.00 C ATOM 18 CG ARG A 2 -0.294 7.190 1.170 1.00 0.00 C ATOM 19 CD ARG A 2 1.020 7.033 1.940 1.00 0.00 C ATOM 20 NE ARG A 2 0.746 6.561 3.315 1.00 0.00 N ATOM 21 CZ ARG A 2 1.573 6.749 4.352 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.731 7.399 4.176 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.242 6.286 5.565 1.00 0.00 N ATOM 0 H ARG A 2 0.201 4.699 2.219 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.146 4.965 0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.593 5.923 -0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.978 6.563 -0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.354 8.193 0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.136 7.081 1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.670 6.325 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.549 7.986 1.972 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.127 6.061 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.983 7.751 3.252 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.361 7.542 4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.361 5.790 5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.872 6.429 6.355 1.00 0.00 H new ATOM 37 N LEU A 3 0.749 3.496 -0.237 1.00 0.00 N ATOM 38 CA LEU A 3 1.366 2.408 -0.975 1.00 0.00 C ATOM 39 C LEU A 3 1.120 1.091 -0.232 1.00 0.00 C ATOM 40 O LEU A 3 0.959 0.044 -0.857 1.00 0.00 O ATOM 41 CB LEU A 3 2.845 2.702 -1.229 1.00 0.00 C ATOM 42 CG LEU A 3 3.788 1.498 -1.180 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.837 0.897 0.227 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.406 0.459 -2.234 1.00 0.00 C ATOM 0 H LEU A 3 1.401 4.079 0.287 1.00 0.00 H new ATOM 0 HA LEU A 3 0.911 2.311 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.938 3.171 -2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.181 3.432 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 3 4.794 1.842 -1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.514 0.043 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.193 1.649 0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.839 0.571 0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.092 -0.386 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.389 0.113 -2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.465 0.908 -3.225 1.00 0.00 H new ATOM 56 N TYR A 4 1.100 1.187 1.088 1.00 0.00 N ATOM 57 CA TYR A 4 0.877 0.019 1.922 1.00 0.00 C ATOM 58 C TYR A 4 -0.619 -0.248 2.105 1.00 0.00 C ATOM 59 O TYR A 4 -1.005 -1.244 2.712 1.00 0.00 O ATOM 60 CB TYR A 4 1.494 0.347 3.283 1.00 0.00 C ATOM 61 CG TYR A 4 2.841 1.070 3.196 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.878 2.435 3.003 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.017 0.356 3.313 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.146 3.117 2.924 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.284 1.036 3.234 1.00 0.00 C ATOM 66 CZ TYR A 4 5.284 2.382 3.041 1.00 0.00 C ATOM 67 OH TYR A 4 6.481 3.026 2.966 1.00 0.00 O ATOM 0 H TYR A 4 1.235 2.058 1.602 1.00 0.00 H new ATOM 0 HA TYR A 4 1.318 -0.867 1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.796 0.966 3.847 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.625 -0.578 3.844 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.958 2.993 2.911 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.987 -0.713 3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.191 4.186 2.775 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.211 0.490 3.326 1.00 0.00 H new ATOM 0 HH TYR A 4 7.208 2.377 3.067 1.00 0.00 H new ATOM 77 N SER A 5 -1.417 0.663 1.568 1.00 0.00 N ATOM 78 CA SER A 5 -2.862 0.538 1.664 1.00 0.00 C ATOM 79 C SER A 5 -3.381 -0.399 0.574 1.00 0.00 C ATOM 80 O SER A 5 -4.583 -0.639 0.475 1.00 0.00 O ATOM 81 CB SER A 5 -3.541 1.906 1.556 1.00 0.00 C ATOM 82 OG SER A 5 -4.116 2.316 2.793 1.00 0.00 O ATOM 0 H SER A 5 -1.092 1.489 1.066 1.00 0.00 H new ATOM 0 HA SER A 5 -3.104 0.117 2.640 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.811 2.648 1.232 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.317 1.866 0.791 1.00 0.00 H new ATOM 0 HG SER A 5 -4.217 3.291 2.800 1.00 0.00 H new ATOM 88 N PHE A 6 -2.449 -0.905 -0.221 1.00 0.00 N ATOM 89 CA PHE A 6 -2.798 -1.812 -1.303 1.00 0.00 C ATOM 90 C PHE A 6 -2.946 -3.244 -0.789 1.00 0.00 C ATOM 91 O PHE A 6 -2.940 -4.193 -1.572 1.00 0.00 O ATOM 92 CB PHE A 6 -1.650 -1.762 -2.315 1.00 0.00 C ATOM 93 CG PHE A 6 -0.278 -2.073 -1.714 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.175 -2.459 -0.415 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.840 -1.961 -2.482 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.100 -2.748 0.142 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.115 -2.249 -1.926 1.00 0.00 C ATOM 98 CZ PHE A 6 2.217 -2.635 -0.626 1.00 0.00 C ATOM 0 H PHE A 6 -1.452 -0.704 -0.138 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.747 -1.514 -1.749 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.854 -2.472 -3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.621 -0.771 -2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.063 -2.546 0.194 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.758 -1.653 -3.514 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.182 -3.057 1.174 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.003 -2.162 -2.535 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.187 -2.852 -0.203 1.00 0.00 H new ATOM 108 N GLY A 7 -3.079 -3.359 0.524 1.00 0.00 N ATOM 109 CA GLY A 7 -3.229 -4.661 1.152 1.00 0.00 C ATOM 110 C GLY A 7 -1.942 -5.478 1.037 1.00 0.00 C ATOM 111 O GLY A 7 -1.392 -5.923 2.043 1.00 0.00 O ATOM 0 H GLY A 7 -3.086 -2.571 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.490 -4.534 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.050 -5.202 0.683 1.00 0.00 H new ATOM 115 N LEU A 8 -1.497 -5.650 -0.201 1.00 0.00 N ATOM 116 CA LEU A 8 -0.285 -6.407 -0.461 1.00 0.00 C ATOM 117 C LEU A 8 0.932 -5.531 -0.151 1.00 0.00 C ATOM 118 O LEU A 8 1.595 -5.039 -1.065 1.00 0.00 O ATOM 119 CB LEU A 8 -0.295 -6.965 -1.885 1.00 0.00 C ATOM 120 CG LEU A 8 -1.674 -7.262 -2.479 1.00 0.00 C ATOM 121 CD1 LEU A 8 -1.970 -6.345 -3.667 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.804 -8.741 -2.849 1.00 0.00 C ATOM 0 H LEU A 8 -1.955 -5.278 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.230 -7.276 0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.214 -6.254 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.290 -7.885 -1.898 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.426 -7.053 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.956 -6.578 -4.070 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.948 -5.306 -3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.217 -6.497 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.793 -8.925 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.043 -9.000 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.669 -9.352 -1.957 1.00 0.00 H new HETATM 134 N NH2 A 9 1.190 -5.367 1.137 1.00 0.00 N TER 137 NH2 A 9