USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 1 N GLY A 1 1.080 1.744 7.822 1.00 0.00 N ATOM 2 CA GLY A 1 0.700 0.452 7.275 1.00 0.00 C ATOM 3 C GLY A 1 0.631 0.502 5.747 1.00 0.00 C ATOM 4 O GLY A 1 -0.194 1.220 5.182 1.00 0.00 O ATOM 0 H1 GLY A 1 1.120 1.684 8.859 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.015 2.015 7.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.378 2.459 7.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.421 -0.304 7.585 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.268 0.154 7.677 1.00 0.00 H new ATOM 8 N GLY A 2 1.507 -0.270 5.121 1.00 0.00 N ATOM 9 CA GLY A 2 1.556 -0.322 3.669 1.00 0.00 C ATOM 10 C GLY A 2 2.036 -1.693 3.187 1.00 0.00 C ATOM 11 O GLY A 2 3.234 -1.910 3.014 1.00 0.00 O ATOM 0 H GLY A 2 2.189 -0.865 5.592 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.567 -0.114 3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.225 0.454 3.296 1.00 0.00 H new ATOM 15 N SER A 3 1.075 -2.581 2.983 1.00 0.00 N ATOM 16 CA SER A 3 1.384 -3.925 2.523 1.00 0.00 C ATOM 17 C SER A 3 2.001 -3.871 1.124 1.00 0.00 C ATOM 18 O SER A 3 3.018 -4.511 0.866 1.00 0.00 O ATOM 19 CB SER A 3 0.133 -4.806 2.517 1.00 0.00 C ATOM 20 OG SER A 3 0.359 -6.050 1.859 1.00 0.00 O ATOM 0 H SER A 3 0.082 -2.397 3.127 1.00 0.00 H new ATOM 0 HA SER A 3 2.103 -4.366 3.214 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.185 -4.991 3.543 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.681 -4.277 2.022 1.00 0.00 H new ATOM 0 HG SER A 3 -0.463 -6.584 1.878 1.00 0.00 H new ATOM 26 N LEU A 4 1.360 -3.098 0.259 1.00 0.00 N ATOM 27 CA LEU A 4 1.833 -2.952 -1.107 1.00 0.00 C ATOM 28 C LEU A 4 3.136 -2.149 -1.107 1.00 0.00 C ATOM 29 O LEU A 4 4.154 -2.610 -1.621 1.00 0.00 O ATOM 30 CB LEU A 4 0.740 -2.350 -1.992 1.00 0.00 C ATOM 31 CG LEU A 4 -0.438 -3.269 -2.322 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.752 -2.488 -2.347 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.193 -4.025 -3.629 1.00 0.00 C ATOM 0 H LEU A 4 0.517 -2.567 0.478 1.00 0.00 H new ATOM 0 HA LEU A 4 2.058 -3.927 -1.538 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.352 -1.458 -1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.195 -2.026 -2.928 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.523 -4.014 -1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.573 -3.165 -2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.925 -2.035 -1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.696 -1.706 -3.104 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.045 -4.671 -3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.067 -3.312 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.708 -4.631 -3.535 1.00 0.00 H new ATOM 45 N TYR A 5 3.062 -0.961 -0.525 1.00 0.00 N ATOM 46 CA TYR A 5 4.222 -0.090 -0.451 1.00 0.00 C ATOM 47 C TYR A 5 4.200 0.746 0.830 1.00 0.00 C ATOM 48 O TYR A 5 5.061 0.586 1.694 1.00 0.00 O ATOM 49 CB TYR A 5 4.124 0.846 -1.658 1.00 0.00 C ATOM 50 CG TYR A 5 2.973 0.515 -2.610 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.668 0.579 -2.163 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.239 0.154 -3.915 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.585 0.267 -3.060 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.156 -0.158 -4.811 1.00 0.00 C ATOM 55 CZ TYR A 5 0.882 -0.086 -4.339 1.00 0.00 C ATOM 56 OH TYR A 5 -0.142 -0.379 -5.185 1.00 0.00 O ATOM 0 H TYR A 5 2.216 -0.581 -0.100 1.00 0.00 H new ATOM 0 HA TYR A 5 5.141 -0.675 -0.449 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.005 1.869 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.062 0.808 -2.212 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.460 0.863 -1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.260 0.105 -4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.440 0.312 -2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.351 -0.443 -5.834 1.00 0.00 H new ATOM 0 HH TYR A 5 0.218 -0.613 -6.066 1.00 0.00 H new ATOM 66 N SER A 6 3.207 1.619 0.912 1.00 0.00 N ATOM 67 CA SER A 6 3.062 2.480 2.074 1.00 0.00 C ATOM 68 C SER A 6 1.582 2.623 2.437 1.00 0.00 C ATOM 69 O SER A 6 1.229 2.665 3.615 1.00 0.00 O ATOM 70 CB SER A 6 3.682 3.856 1.820 1.00 0.00 C ATOM 71 OG SER A 6 4.330 4.370 2.980 1.00 0.00 O ATOM 0 H SER A 6 2.495 1.749 0.193 1.00 0.00 H new ATOM 0 HA SER A 6 3.592 2.021 2.909 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.401 3.785 1.004 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.905 4.551 1.500 1.00 0.00 H new ATOM 0 HG SER A 6 4.715 5.248 2.778 1.00 0.00 H new ATOM 77 N PHE A 7 0.756 2.693 1.404 1.00 0.00 N ATOM 78 CA PHE A 7 -0.677 2.831 1.599 1.00 0.00 C ATOM 79 C PHE A 7 -1.279 1.543 2.164 1.00 0.00 C ATOM 80 O PHE A 7 -2.068 1.583 3.107 1.00 0.00 O ATOM 81 CB PHE A 7 -1.291 3.108 0.225 1.00 0.00 C ATOM 82 CG PHE A 7 -0.325 3.753 -0.770 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.349 4.884 -0.427 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.141 3.197 -1.997 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.245 5.484 -1.351 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.755 3.798 -2.921 1.00 0.00 C ATOM 87 CZ PHE A 7 1.429 4.927 -2.578 1.00 0.00 C ATOM 0 H PHE A 7 1.052 2.657 0.429 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.881 3.636 2.305 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.656 2.170 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.156 3.759 0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.203 5.325 0.548 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.676 2.299 -2.269 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.780 6.382 -1.080 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.901 3.358 -3.896 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.111 5.382 -3.280 1.00 0.00 H new ATOM 97 N GLY A 8 -0.885 0.430 1.564 1.00 0.00 N ATOM 98 CA GLY A 8 -1.376 -0.867 1.995 1.00 0.00 C ATOM 99 C GLY A 8 -2.840 -1.062 1.592 1.00 0.00 C ATOM 100 O GLY A 8 -3.697 -1.285 2.444 1.00 0.00 O ATOM 0 H GLY A 8 -0.231 0.400 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.766 -1.655 1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.278 -0.955 3.077 1.00 0.00 H new ATOM 104 N LEU A 9 -3.079 -0.970 0.292 1.00 0.00 N ATOM 105 CA LEU A 9 -4.424 -1.133 -0.235 1.00 0.00 C ATOM 106 C LEU A 9 -4.869 -2.584 -0.044 1.00 0.00 C ATOM 107 O LEU A 9 -4.040 -3.472 0.144 1.00 0.00 O ATOM 108 CB LEU A 9 -4.493 -0.654 -1.686 1.00 0.00 C ATOM 109 CG LEU A 9 -4.612 0.858 -1.889 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.556 1.477 -0.857 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.234 1.523 -1.876 1.00 0.00 C ATOM 0 H LEU A 9 -2.364 -0.785 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.127 -0.508 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.599 -1.001 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.347 -1.133 -2.166 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.047 1.037 -2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.623 2.552 -1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.546 1.032 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.173 1.288 0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.347 2.597 -2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.749 1.336 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.623 1.110 -2.679 1.00 0.00 H new HETATM 123 N NH2 A 10 -6.179 -2.780 -0.099 1.00 0.00 N TER 126 NH2 A 10