USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 60 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 -25:sc= 0.0522 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N SER A 3 -4.217 -0.365 -0.778 1.00 0.00 N ATOM 34 CA SER A 3 -4.127 -1.589 -1.618 1.00 0.00 C ATOM 35 C SER A 3 -4.177 -1.301 -3.127 1.00 0.00 C ATOM 36 O SER A 3 -4.241 -2.235 -3.939 1.00 0.00 O ATOM 37 CB SER A 3 -5.211 -2.603 -1.234 1.00 0.00 C ATOM 38 OG SER A 3 -6.508 -2.044 -1.362 1.00 0.00 O ATOM 0 HA SER A 3 -3.146 -2.017 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.128 -3.485 -1.869 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.055 -2.934 -0.207 1.00 0.00 H new ATOM 0 HG SER A 3 -6.455 -1.070 -1.271 1.00 0.00 H new ATOM 44 N ASP A 4 -4.116 -0.009 -3.493 1.00 0.00 N ATOM 45 CA ASP A 4 -4.123 0.406 -4.901 1.00 0.00 C ATOM 46 C ASP A 4 -2.722 0.234 -5.493 1.00 0.00 C ATOM 47 O ASP A 4 -2.475 0.559 -6.663 1.00 0.00 O ATOM 48 CB ASP A 4 -4.620 1.861 -5.042 1.00 0.00 C ATOM 49 CG ASP A 4 -3.814 2.871 -4.233 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.798 2.767 -2.989 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.200 3.767 -4.850 1.00 0.00 O ATOM 0 H ASP A 4 -4.061 0.764 -2.830 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.815 -0.227 -5.457 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.588 2.145 -6.094 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.663 1.910 -4.730 1.00 0.00 H new ATOM 56 N ASP A 5 -1.822 -0.297 -4.648 1.00 0.00 N ATOM 57 CA ASP A 5 -0.429 -0.551 -5.019 1.00 0.00 C ATOM 58 C ASP A 5 -0.037 -1.980 -4.654 1.00 0.00 C ATOM 59 O ASP A 5 0.254 -2.796 -5.536 1.00 0.00 O ATOM 60 CB ASP A 5 0.498 0.454 -4.320 1.00 0.00 C ATOM 61 CG ASP A 5 0.205 1.896 -4.705 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.360 2.245 -5.897 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.182 2.678 -3.811 1.00 0.00 O ATOM 0 H ASP A 5 -2.045 -0.561 -3.688 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.325 -0.428 -6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.397 0.344 -3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.533 0.220 -4.569 1.00 0.00 H new ATOM 68 N ASP A 6 -0.047 -2.269 -3.339 1.00 0.00 N ATOM 69 CA ASP A 6 0.287 -3.589 -2.803 1.00 0.00 C ATOM 70 C ASP A 6 -0.580 -3.911 -1.589 1.00 0.00 C ATOM 71 O ASP A 6 -1.285 -4.926 -1.567 1.00 0.00 O ATOM 72 CB ASP A 6 1.788 -3.675 -2.445 1.00 0.00 C ATOM 73 CG ASP A 6 2.257 -2.579 -1.493 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.191 -1.388 -1.872 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.686 -2.916 -0.371 1.00 0.00 O ATOM 0 H ASP A 6 -0.289 -1.586 -2.621 1.00 0.00 H new ATOM 0 HA ASP A 6 0.083 -4.331 -3.575 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.989 -4.646 -1.993 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.374 -3.622 -3.362 1.00 0.00 H new ATOM 80 N MET A 7 -0.510 -3.020 -0.590 1.00 0.00 N ATOM 81 CA MET A 7 -1.271 -3.152 0.659 1.00 0.00 C ATOM 82 C MET A 7 -1.872 -1.809 1.074 1.00 0.00 C ATOM 83 O MET A 7 -1.774 -0.825 0.335 1.00 0.00 O ATOM 84 CB MET A 7 -0.378 -3.679 1.789 1.00 0.00 C ATOM 85 CG MET A 7 0.196 -5.071 1.546 1.00 0.00 C ATOM 86 SD MET A 7 -1.073 -6.353 1.440 1.00 0.00 S ATOM 87 CE MET A 7 -0.063 -7.806 1.159 1.00 0.00 C ATOM 0 H MET A 7 0.077 -2.187 -0.626 1.00 0.00 H new ATOM 0 HA MET A 7 -2.077 -3.864 0.479 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.446 -2.981 1.939 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.955 -3.694 2.714 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.774 -5.063 0.622 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.887 -5.318 2.352 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.704 -8.683 1.072 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.507 -7.680 0.239 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.623 -7.940 1.996 1.00 0.00 H new ATOM 97 N GLY A 8 -2.483 -1.783 2.273 1.00 0.00 N ATOM 98 CA GLY A 8 -3.092 -0.566 2.800 1.00 0.00 C ATOM 99 C GLY A 8 -2.078 0.359 3.450 1.00 0.00 C ATOM 100 O GLY A 8 -2.427 1.132 4.352 1.00 0.00 O ATOM 0 H GLY A 8 -2.564 -2.593 2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.596 -0.036 1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.856 -0.833 3.530 1.00 0.00 H new ATOM 104 N PHE A 9 -0.825 0.270 2.979 1.00 0.00 N ATOM 105 CA PHE A 9 0.280 1.078 3.478 1.00 0.00 C ATOM 106 C PHE A 9 0.400 2.388 2.688 1.00 0.00 C ATOM 107 O PHE A 9 -0.253 3.379 3.033 1.00 0.00 O ATOM 108 CB PHE A 9 1.570 0.245 3.404 1.00 0.00 C ATOM 109 CG PHE A 9 1.631 -0.947 4.347 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.572 -1.847 4.478 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.768 -1.163 5.103 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.659 -2.924 5.340 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.860 -2.238 5.966 1.00 0.00 C ATOM 114 CZ PHE A 9 1.803 -3.119 6.086 1.00 0.00 C ATOM 0 H PHE A 9 -0.556 -0.373 2.234 1.00 0.00 H new ATOM 0 HA PHE A 9 0.098 1.356 4.516 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.692 -0.115 2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.417 0.898 3.615 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.327 -1.700 3.898 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.599 -0.479 5.017 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.168 -3.613 5.429 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.758 -2.389 6.547 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.872 -3.958 6.762 1.00 0.00 H new ATOM 124 N GLY A 10 1.224 2.383 1.633 1.00 0.00 N ATOM 125 CA GLY A 10 1.406 3.574 0.808 1.00 0.00 C ATOM 126 C GLY A 10 2.488 3.404 -0.240 1.00 0.00 C ATOM 127 O GLY A 10 3.632 3.818 -0.022 1.00 0.00 O ATOM 0 H GLY A 10 1.769 1.573 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.464 3.816 0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.657 4.419 1.449 1.00 0.00 H new ATOM 131 N LEU A 11 2.115 2.801 -1.393 1.00 0.00 N ATOM 132 CA LEU A 11 3.026 2.558 -2.536 1.00 0.00 C ATOM 133 C LEU A 11 4.278 1.745 -2.138 1.00 0.00 C ATOM 134 O LEU A 11 5.406 2.077 -2.531 1.00 0.00 O ATOM 135 CB LEU A 11 3.411 3.901 -3.196 1.00 0.00 C ATOM 136 CG LEU A 11 2.267 4.688 -3.878 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.220 5.190 -2.880 1.00 0.00 C ATOM 138 CD2 LEU A 11 2.839 5.856 -4.649 1.00 0.00 C ATOM 0 H LEU A 11 1.165 2.467 -1.557 1.00 0.00 H new ATOM 0 HA LEU A 11 2.490 1.947 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.858 4.540 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.182 3.706 -3.941 1.00 0.00 H new ATOM 0 HG LEU A 11 1.762 4.000 -4.556 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.441 5.735 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.777 4.341 -2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.695 5.852 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.030 6.407 -5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.373 6.516 -3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.527 5.488 -5.410 1.00 0.00 H new ATOM 149 N PHE A 12 4.051 0.668 -1.365 1.00 0.00 N ATOM 150 CA PHE A 12 5.119 -0.227 -0.904 1.00 0.00 C ATOM 151 C PHE A 12 5.375 -1.349 -1.908 1.00 0.00 C ATOM 152 O PHE A 12 4.620 -1.511 -2.873 1.00 0.00 O ATOM 153 CB PHE A 12 4.750 -0.821 0.470 1.00 0.00 C ATOM 154 CG PHE A 12 4.776 0.157 1.632 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.285 1.450 1.517 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.295 -0.239 2.848 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.316 2.323 2.585 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.330 0.629 3.925 1.00 0.00 C ATOM 159 CZ PHE A 12 4.840 1.913 3.793 1.00 0.00 C ATOM 0 H PHE A 12 3.121 0.397 -1.044 1.00 0.00 H new ATOM 0 HA PHE A 12 6.035 0.357 -0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.752 -1.253 0.403 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.437 -1.638 0.690 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.871 1.779 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.680 -1.242 2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.931 3.326 2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.741 0.302 4.869 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.867 2.593 4.632 1.00 0.00 H new