USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (3 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 2 THR OG1 : rot -77:sc= 1.16 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -4.776 -5.296 -1.008 1.00 0.00 C HETATM 2 O ACE A 0 -5.957 -5.437 -0.758 1.00 0.00 O HETATM 3 CH3 ACE A 0 -4.126 -6.020 -2.169 1.00 0.00 C HETATM 0 H1 ACE A 0 -3.715 -5.292 -2.868 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.325 -6.659 -1.797 1.00 0.00 H new HETATM 0 H3 ACE A 0 -4.870 -6.632 -2.679 1.00 0.00 H new ATOM 7 N PHE A 1 -3.958 -4.534 -0.341 1.00 0.00 N ATOM 8 CA PHE A 1 -4.402 -3.750 0.824 1.00 0.00 C ATOM 9 C PHE A 1 -4.036 -2.292 0.609 1.00 0.00 C ATOM 10 O PHE A 1 -4.826 -1.537 0.079 1.00 0.00 O ATOM 11 CB PHE A 1 -3.740 -4.383 2.104 1.00 0.00 C ATOM 12 CG PHE A 1 -2.209 -4.532 2.025 1.00 0.00 C ATOM 13 CD1 PHE A 1 -1.623 -5.264 1.021 1.00 0.00 C ATOM 14 CD2 PHE A 1 -1.400 -3.927 2.963 1.00 0.00 C ATOM 15 CE1 PHE A 1 -0.258 -5.400 0.944 1.00 0.00 C ATOM 16 CE2 PHE A 1 -0.030 -4.058 2.896 1.00 0.00 C ATOM 17 CZ PHE A 1 0.546 -4.795 1.884 1.00 0.00 C ATOM 0 H PHE A 1 -2.970 -4.424 -0.569 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.483 -3.779 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.988 -3.767 2.968 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.179 -5.365 2.276 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.246 -5.741 0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.844 -3.345 3.757 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.184 -5.980 0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.594 -3.582 3.638 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.620 -4.897 1.829 1.00 0.00 H new ATOM 27 N THR A 2 -2.856 -1.943 1.017 1.00 0.00 N ATOM 28 CA THR A 2 -2.353 -0.562 0.877 1.00 0.00 C ATOM 29 C THR A 2 -1.175 -0.480 -0.074 1.00 0.00 C ATOM 30 O THR A 2 -0.074 -0.114 0.284 1.00 0.00 O ATOM 31 CB THR A 2 -1.986 -0.091 2.272 1.00 0.00 C ATOM 32 OG1 THR A 2 -1.061 -1.039 2.790 1.00 0.00 O ATOM 33 CG2 THR A 2 -3.206 -0.255 3.146 1.00 0.00 C ATOM 0 H THR A 2 -2.197 -2.585 1.458 1.00 0.00 H new ATOM 0 HA THR A 2 -3.117 0.081 0.441 1.00 0.00 H new ATOM 0 HB THR A 2 -1.610 0.932 2.250 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.543 -1.841 3.080 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.975 0.076 4.159 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.023 0.345 2.746 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.501 -1.304 3.165 1.00 0.00 H new ATOM 41 N LEU A 3 -1.450 -0.835 -1.297 1.00 0.00 N ATOM 42 CA LEU A 3 -0.382 -0.795 -2.350 1.00 0.00 C ATOM 43 C LEU A 3 -0.330 0.641 -2.916 1.00 0.00 C ATOM 44 O LEU A 3 -0.126 0.876 -4.091 1.00 0.00 O ATOM 45 CB LEU A 3 -0.755 -1.826 -3.438 1.00 0.00 C ATOM 46 CG LEU A 3 -0.536 -3.291 -2.939 1.00 0.00 C ATOM 47 CD1 LEU A 3 -1.088 -3.515 -1.517 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.273 -4.259 -3.885 1.00 0.00 C ATOM 0 H LEU A 3 -2.365 -1.152 -1.619 1.00 0.00 H new ATOM 0 HA LEU A 3 0.602 -1.047 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.797 -1.691 -3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.152 -1.650 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 3 0.539 -3.471 -2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.911 -4.548 -1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.585 -2.844 -0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.159 -3.312 -1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.125 -5.284 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.338 -4.027 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.878 -4.152 -4.895 1.00 0.00 H new ATOM 60 N ASP A 4 -0.527 1.540 -1.989 1.00 0.00 N ATOM 61 CA ASP A 4 -0.534 3.012 -2.201 1.00 0.00 C ATOM 62 C ASP A 4 0.409 3.602 -1.149 1.00 0.00 C ATOM 63 O ASP A 4 1.222 4.459 -1.438 1.00 0.00 O ATOM 64 CB ASP A 4 -1.971 3.573 -2.013 1.00 0.00 C ATOM 65 CG ASP A 4 -2.447 3.408 -0.559 1.00 0.00 C ATOM 66 OD1 ASP A 4 -2.536 2.264 -0.147 1.00 0.00 O ATOM 67 OD2 ASP A 4 -2.689 4.427 0.061 1.00 0.00 O ATOM 0 H ASP A 4 -0.696 1.284 -1.016 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.211 3.270 -3.210 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.991 4.628 -2.288 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.657 3.056 -2.684 1.00 0.00 H new ATOM 72 N ALA A 5 0.250 3.101 0.049 1.00 0.00 N ATOM 73 CA ALA A 5 1.077 3.546 1.211 1.00 0.00 C ATOM 74 C ALA A 5 2.203 2.549 1.444 1.00 0.00 C ATOM 75 O ALA A 5 3.359 2.919 1.477 1.00 0.00 O ATOM 76 CB ALA A 5 0.188 3.616 2.467 1.00 0.00 C ATOM 0 H ALA A 5 -0.438 2.382 0.276 1.00 0.00 H new ATOM 0 HA ALA A 5 1.500 4.529 1.004 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.786 3.940 3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.622 4.327 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.231 2.631 2.672 1.00 0.00 H new ATOM 82 N ASP A 6 1.757 1.329 1.587 1.00 0.00 N ATOM 83 CA ASP A 6 2.559 0.080 1.841 1.00 0.00 C ATOM 84 C ASP A 6 2.049 -0.467 3.170 1.00 0.00 C ATOM 85 O ASP A 6 2.065 -1.651 3.442 1.00 0.00 O ATOM 86 CB ASP A 6 4.084 0.356 1.974 1.00 0.00 C ATOM 87 CG ASP A 6 4.832 -0.941 2.321 1.00 0.00 C ATOM 88 OD1 ASP A 6 4.808 -1.826 1.481 1.00 0.00 O ATOM 89 OD2 ASP A 6 5.382 -0.974 3.411 1.00 0.00 O ATOM 0 H ASP A 6 0.759 1.128 1.532 1.00 0.00 H new ATOM 0 HA ASP A 6 2.439 -0.608 1.004 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.469 0.767 1.041 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.259 1.103 2.748 1.00 0.00 H new ATOM 94 N PHE A 7 1.607 0.479 3.945 1.00 0.00 N ATOM 95 CA PHE A 7 1.053 0.264 5.306 1.00 0.00 C ATOM 96 C PHE A 7 -0.374 0.800 5.485 1.00 0.00 C ATOM 97 O PHE A 7 -0.813 1.502 4.595 1.00 0.00 O ATOM 98 CB PHE A 7 2.027 0.932 6.277 1.00 0.00 C ATOM 99 CG PHE A 7 2.641 2.167 5.585 1.00 0.00 C ATOM 100 CD1 PHE A 7 2.000 3.386 5.526 1.00 0.00 C ATOM 101 CD2 PHE A 7 3.881 2.032 5.001 1.00 0.00 C ATOM 102 CE1 PHE A 7 2.597 4.459 4.897 1.00 0.00 C ATOM 103 CE2 PHE A 7 4.482 3.100 4.371 1.00 0.00 C ATOM 104 CZ PHE A 7 3.840 4.318 4.319 1.00 0.00 C ATOM 105 OXT PHE A 7 -0.948 0.482 6.511 1.00 0.00 O ATOM 0 H PHE A 7 1.610 1.460 3.666 1.00 0.00 H new ATOM 0 HA PHE A 7 0.961 -0.805 5.495 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.509 1.228 7.189 1.00 0.00 H new ATOM 0 HB3 PHE A 7 2.811 0.233 6.568 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.025 3.502 5.975 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.388 1.079 5.037 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.089 5.411 4.858 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.455 2.982 3.918 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.309 5.158 3.828 1.00 0.00 H new TER 115 PHE A 7