USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 1 LEU N :NH3+ -155:sc= -0.0772 (180deg=-0.69) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 1.108 -7.309 5.001 1.00 0.00 N ATOM 8 CA LEU A 1 -0.126 -7.782 4.386 1.00 0.00 C ATOM 9 C LEU A 1 -0.185 -7.372 2.918 1.00 0.00 C ATOM 10 O LEU A 1 -0.605 -8.152 2.063 1.00 0.00 O ATOM 11 CB LEU A 1 -1.341 -7.216 5.129 1.00 0.00 C ATOM 12 CG LEU A 1 -1.433 -7.827 6.535 1.00 0.00 C ATOM 13 CD1 LEU A 1 -2.501 -7.072 7.337 1.00 0.00 C ATOM 14 CD2 LEU A 1 -1.813 -9.320 6.460 1.00 0.00 C ATOM 0 H1 LEU A 1 1.345 -7.913 5.814 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.880 -7.347 4.305 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.981 -6.328 5.324 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.143 -8.870 4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.260 -6.131 5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -2.252 -7.432 4.570 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.461 -7.741 7.021 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.574 -7.499 8.337 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.225 -6.020 7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.464 -7.160 6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.872 -9.731 7.468 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.780 -9.425 5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -1.056 -9.860 5.892 1.00 0.00 H new ATOM 26 N GLY A 2 0.234 -6.143 2.639 1.00 0.00 N ATOM 27 CA GLY A 2 0.227 -5.625 1.275 1.00 0.00 C ATOM 28 C GLY A 2 0.951 -4.286 1.214 1.00 0.00 C ATOM 29 O GLY A 2 0.449 -3.324 0.633 1.00 0.00 O ATOM 0 H GLY A 2 0.583 -5.487 3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.709 -6.338 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.800 -5.507 0.929 1.00 0.00 H new ATOM 33 N LEU A 3 2.131 -4.236 1.829 1.00 0.00 N ATOM 34 CA LEU A 3 2.938 -3.016 1.865 1.00 0.00 C ATOM 35 C LEU A 3 2.195 -1.906 2.607 1.00 0.00 C ATOM 36 O LEU A 3 2.736 -0.824 2.830 1.00 0.00 O ATOM 37 CB LEU A 3 3.266 -2.547 0.444 1.00 0.00 C ATOM 38 CG LEU A 3 3.902 -3.688 -0.354 1.00 0.00 C ATOM 39 CD1 LEU A 3 4.163 -3.209 -1.785 1.00 0.00 C ATOM 40 CD2 LEU A 3 5.228 -4.115 0.299 1.00 0.00 C ATOM 0 H LEU A 3 2.552 -5.030 2.312 1.00 0.00 H new ATOM 0 HA LEU A 3 3.866 -3.240 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.358 -2.207 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.946 -1.696 0.482 1.00 0.00 H new ATOM 0 HG LEU A 3 3.226 -4.543 -0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.616 -4.015 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.221 -2.917 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.838 -2.353 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.672 -4.927 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.913 -3.268 0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.039 -4.453 1.318 1.00 0.00 H new ATOM 52 N LEU A 4 0.951 -2.181 2.987 1.00 0.00 N ATOM 53 CA LEU A 4 0.140 -1.200 3.702 1.00 0.00 C ATOM 54 C LEU A 4 0.751 -0.855 5.060 1.00 0.00 C ATOM 55 O LEU A 4 0.783 0.309 5.459 1.00 0.00 O ATOM 56 CB LEU A 4 -1.275 -1.763 3.903 1.00 0.00 C ATOM 57 CG LEU A 4 -2.142 -0.790 4.718 1.00 0.00 C ATOM 58 CD1 LEU A 4 -2.181 0.587 4.036 1.00 0.00 C ATOM 59 CD2 LEU A 4 -3.566 -1.349 4.806 1.00 0.00 C ATOM 0 H LEU A 4 0.484 -3.071 2.813 1.00 0.00 H new ATOM 0 HA LEU A 4 0.102 -0.287 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.739 -1.945 2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.219 -2.723 4.416 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.717 -0.679 5.716 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.798 1.267 4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.169 0.986 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.603 0.486 3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.190 -0.666 5.383 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.977 -1.457 3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.545 -2.322 5.296 1.00 0.00 H new ATOM 71 N SER A 5 1.204 -1.876 5.775 1.00 0.00 N ATOM 72 CA SER A 5 1.779 -1.683 7.104 1.00 0.00 C ATOM 73 C SER A 5 3.035 -0.813 7.076 1.00 0.00 C ATOM 74 O SER A 5 3.332 -0.121 8.050 1.00 0.00 O ATOM 75 CB SER A 5 2.099 -3.040 7.730 1.00 0.00 C ATOM 76 OG SER A 5 0.946 -3.866 7.659 1.00 0.00 O ATOM 0 H SER A 5 1.186 -2.846 5.460 1.00 0.00 H new ATOM 0 HA SER A 5 1.037 -1.159 7.707 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.931 -3.510 7.206 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.407 -2.912 8.768 1.00 0.00 H new ATOM 0 HG SER A 5 1.144 -4.739 8.057 1.00 0.00 H new ATOM 82 N TYR A 6 3.776 -0.855 5.975 1.00 0.00 N ATOM 83 CA TYR A 6 5.003 -0.070 5.865 1.00 0.00 C ATOM 84 C TYR A 6 4.733 1.407 6.140 1.00 0.00 C ATOM 85 O TYR A 6 5.517 2.067 6.822 1.00 0.00 O ATOM 86 CB TYR A 6 5.609 -0.241 4.463 1.00 0.00 C ATOM 87 CG TYR A 6 6.323 -1.576 4.376 1.00 0.00 C ATOM 88 CD1 TYR A 6 5.591 -2.767 4.457 1.00 0.00 C ATOM 89 CD2 TYR A 6 7.718 -1.620 4.234 1.00 0.00 C ATOM 90 CE1 TYR A 6 6.250 -3.999 4.391 1.00 0.00 C ATOM 91 CE2 TYR A 6 8.376 -2.854 4.173 1.00 0.00 C ATOM 92 CZ TYR A 6 7.643 -4.043 4.249 1.00 0.00 C ATOM 93 OH TYR A 6 8.293 -5.259 4.186 1.00 0.00 O ATOM 0 H TYR A 6 3.554 -1.417 5.153 1.00 0.00 H new ATOM 0 HA TYR A 6 5.710 -0.432 6.611 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.825 -0.187 3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 6 6.307 0.570 4.256 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.517 -2.734 4.570 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.284 -0.702 4.172 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.684 -4.917 4.450 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.450 -2.888 4.067 1.00 0.00 H new ATOM 0 HH TYR A 6 9.256 -5.110 4.086 1.00 0.00 H new ATOM 103 N GLY A 7 3.627 1.928 5.610 1.00 0.00 N ATOM 104 CA GLY A 7 3.277 3.339 5.817 1.00 0.00 C ATOM 105 C GLY A 7 2.696 3.955 4.551 1.00 0.00 C ATOM 106 O GLY A 7 2.905 5.136 4.273 1.00 0.00 O ATOM 0 H GLY A 7 2.963 1.404 5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.555 3.422 6.629 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.164 3.895 6.121 1.00 0.00 H new ATOM 110 N ALA A 8 1.961 3.154 3.790 1.00 0.00 N ATOM 111 CA ALA A 8 1.348 3.641 2.559 1.00 0.00 C ATOM 112 C ALA A 8 0.363 4.761 2.884 1.00 0.00 C ATOM 113 O ALA A 8 0.048 5.595 2.035 1.00 0.00 O ATOM 114 CB ALA A 8 0.626 2.501 1.843 1.00 0.00 C ATOM 0 H ALA A 8 1.775 2.173 4.000 1.00 0.00 H new ATOM 0 HA ALA A 8 2.127 4.028 1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.173 2.877 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.340 1.714 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.151 2.097 2.493 1.00 0.00 H new ATOM 120 N GLY A 9 -0.112 4.765 4.126 1.00 0.00 N ATOM 121 CA GLY A 9 -1.058 5.778 4.590 1.00 0.00 C ATOM 122 C GLY A 9 -0.835 6.051 6.071 1.00 0.00 C ATOM 123 O GLY A 9 -1.690 6.617 6.751 1.00 0.00 O ATOM 0 H GLY A 9 0.143 4.075 4.833 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.930 6.697 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.080 5.438 4.423 1.00 0.00 H new