USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 6 SER OG : rot 180:sc= 0.486 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 169:sc= -0.0229 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.536 6.194 -4.971 1.00 0.00 N ATOM 72 CA GLU A 5 -3.865 6.793 -5.005 1.00 0.00 C ATOM 73 C GLU A 5 -4.934 5.788 -4.559 1.00 0.00 C ATOM 74 O GLU A 5 -5.928 6.181 -3.952 1.00 0.00 O ATOM 75 CB GLU A 5 -4.155 7.383 -6.393 1.00 0.00 C ATOM 76 CG GLU A 5 -4.171 6.339 -7.515 1.00 0.00 C ATOM 77 CD GLU A 5 -4.411 6.992 -8.873 1.00 0.00 C ATOM 78 OE1 GLU A 5 -5.600 7.141 -9.230 1.00 0.00 O ATOM 79 OE2 GLU A 5 -3.402 7.333 -9.527 1.00 0.00 O ATOM 0 HA GLU A 5 -3.896 7.617 -4.292 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.119 7.891 -6.368 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.403 8.138 -6.622 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.223 5.802 -7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.951 5.603 -7.319 1.00 0.00 H new ATOM 86 N SER A 6 -4.722 4.497 -4.846 1.00 0.00 N ATOM 87 CA SER A 6 -5.593 3.410 -4.425 1.00 0.00 C ATOM 88 C SER A 6 -4.805 2.101 -4.402 1.00 0.00 C ATOM 89 O SER A 6 -3.723 2.011 -4.982 1.00 0.00 O ATOM 90 CB SER A 6 -6.802 3.307 -5.364 1.00 0.00 C ATOM 91 OG SER A 6 -6.391 2.942 -6.666 1.00 0.00 O ATOM 0 H SER A 6 -3.920 4.180 -5.390 1.00 0.00 H new ATOM 0 HA SER A 6 -5.963 3.611 -3.420 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.506 2.570 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.326 4.262 -5.397 1.00 0.00 H new ATOM 0 HG SER A 6 -7.175 2.879 -7.251 1.00 0.00 H new ATOM 97 N VAL A 7 -5.368 1.079 -3.747 1.00 0.00 N ATOM 98 CA VAL A 7 -4.806 -0.265 -3.720 1.00 0.00 C ATOM 99 C VAL A 7 -4.788 -0.879 -5.124 1.00 0.00 C ATOM 100 O VAL A 7 -3.857 -1.606 -5.463 1.00 0.00 O ATOM 101 CB VAL A 7 -5.553 -1.155 -2.708 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.413 -0.591 -1.288 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.040 -1.346 -3.040 1.00 0.00 C ATOM 0 H VAL A 7 -6.235 1.169 -3.217 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.771 -0.198 -3.385 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.084 -2.137 -2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.947 -1.233 -0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.359 -0.553 -1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.834 0.414 -1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.502 -1.983 -2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.538 -0.376 -3.051 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.137 -1.814 -4.019 1.00 0.00 H new ATOM 113 N ALA A 8 -5.801 -0.570 -5.945 1.00 0.00 N ATOM 114 CA ALA A 8 -5.884 -1.012 -7.329 1.00 0.00 C ATOM 115 C ALA A 8 -4.776 -0.367 -8.162 1.00 0.00 C ATOM 116 O ALA A 8 -4.071 -1.063 -8.889 1.00 0.00 O ATOM 117 CB ALA A 8 -7.266 -0.671 -7.892 1.00 0.00 C ATOM 0 H ALA A 8 -6.593 0.003 -5.655 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.746 -2.092 -7.373 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.328 -1.002 -8.929 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.033 -1.175 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.422 0.407 -7.845 1.00 0.00 H new ATOM 123 N ALA A 9 -4.615 0.958 -8.047 1.00 0.00 N ATOM 124 CA ALA A 9 -3.577 1.693 -8.755 1.00 0.00 C ATOM 125 C ALA A 9 -2.195 1.152 -8.391 1.00 0.00 C ATOM 126 O ALA A 9 -1.418 0.831 -9.285 1.00 0.00 O ATOM 127 CB ALA A 9 -3.684 3.185 -8.445 1.00 0.00 C ATOM 0 H ALA A 9 -5.206 1.545 -7.458 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.717 1.557 -9.827 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.903 3.725 -8.980 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.660 3.553 -8.760 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.566 3.343 -7.373 1.00 0.00 H new ATOM 133 N LEU A 10 -1.913 1.021 -7.089 1.00 0.00 N ATOM 134 CA LEU A 10 -0.687 0.422 -6.577 1.00 0.00 C ATOM 135 C LEU A 10 -0.471 -0.965 -7.184 1.00 0.00 C ATOM 136 O LEU A 10 0.596 -1.232 -7.729 1.00 0.00 O ATOM 137 CB LEU A 10 -0.749 0.372 -5.041 1.00 0.00 C ATOM 138 CG LEU A 10 0.413 -0.391 -4.381 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.785 0.183 -4.751 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.235 -0.357 -2.859 1.00 0.00 C ATOM 0 H LEU A 10 -2.546 1.336 -6.353 1.00 0.00 H new ATOM 0 HA LEU A 10 0.168 1.033 -6.866 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.762 1.392 -4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.689 -0.093 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 10 0.385 -1.416 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.566 -0.395 -4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.922 0.130 -5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.843 1.223 -4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.055 -0.896 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.234 0.678 -2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.711 -0.828 -2.593 1.00 0.00 H new ATOM 152 N ARG A 11 -1.481 -1.837 -7.094 1.00 0.00 N ATOM 153 CA ARG A 11 -1.427 -3.219 -7.549 1.00 0.00 C ATOM 154 C ARG A 11 -1.014 -3.317 -9.022 1.00 0.00 C ATOM 155 O ARG A 11 -0.071 -4.034 -9.350 1.00 0.00 O ATOM 156 CB ARG A 11 -2.790 -3.876 -7.286 1.00 0.00 C ATOM 157 CG ARG A 11 -2.792 -5.366 -7.636 1.00 0.00 C ATOM 158 CD ARG A 11 -4.127 -6.004 -7.244 1.00 0.00 C ATOM 159 NE ARG A 11 -4.180 -7.409 -7.669 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.628 -7.855 -8.855 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.112 -7.013 -9.780 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.590 -9.167 -9.120 1.00 0.00 N ATOM 0 H ARG A 11 -2.383 -1.587 -6.689 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.660 -3.755 -6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.055 -3.751 -6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.556 -3.366 -7.871 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.620 -5.495 -8.704 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.975 -5.869 -7.118 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.262 -5.941 -6.164 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.947 -5.450 -7.701 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.847 -8.108 -7.005 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.146 -6.011 -9.590 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.447 -7.374 -10.673 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.224 -9.817 -8.425 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.928 -9.516 -10.017 1.00 0.00 H new ATOM 176 N ARG A 12 -1.722 -2.603 -9.905 1.00 0.00 N ATOM 177 CA ARG A 12 -1.487 -2.647 -11.344 1.00 0.00 C ATOM 178 C ARG A 12 -0.183 -1.945 -11.730 1.00 0.00 C ATOM 179 O ARG A 12 0.546 -2.442 -12.586 1.00 0.00 O ATOM 180 CB ARG A 12 -2.688 -2.050 -12.092 1.00 0.00 C ATOM 181 CG ARG A 12 -4.028 -2.766 -11.839 1.00 0.00 C ATOM 182 CD ARG A 12 -4.101 -4.186 -12.413 1.00 0.00 C ATOM 183 NE ARG A 12 -3.320 -5.139 -11.615 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.935 -6.358 -12.025 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.358 -6.854 -13.196 1.00 0.00 N ATOM 186 NH2 ARG A 12 -2.120 -7.088 -11.253 1.00 0.00 N ATOM 0 H ARG A 12 -2.479 -1.975 -9.634 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.379 -3.691 -11.638 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.792 -1.003 -11.806 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.478 -2.069 -13.161 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.206 -2.811 -10.765 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.832 -2.170 -12.270 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.141 -4.510 -12.450 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.732 -4.183 -13.439 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.048 -4.852 -10.675 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.980 -6.304 -13.788 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.058 -7.782 -13.495 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.796 -6.717 -10.360 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.823 -8.015 -11.558 1.00 0.00 H new ATOM 200 N CYS A 13 0.127 -0.806 -11.103 1.00 0.00 N ATOM 201 CA CYS A 13 1.373 -0.083 -11.328 1.00 0.00 C ATOM 202 C CYS A 13 2.581 -0.953 -10.967 1.00 0.00 C ATOM 203 O CYS A 13 3.563 -0.984 -11.707 1.00 0.00 O ATOM 204 CB CYS A 13 1.339 1.218 -10.520 1.00 0.00 C ATOM 205 SG CYS A 13 2.825 2.252 -10.563 1.00 0.00 S ATOM 0 H CYS A 13 -0.487 -0.360 -10.421 1.00 0.00 H new ATOM 0 HA CYS A 13 1.475 0.164 -12.385 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.500 1.816 -10.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.132 0.966 -9.480 1.00 0.00 H new ATOM 0 HG CYS A 13 2.637 3.312 -9.835 1.00 0.00 H new ATOM 210 N MET A 14 2.501 -1.663 -9.836 1.00 0.00 N ATOM 211 CA MET A 14 3.546 -2.527 -9.327 1.00 0.00 C ATOM 212 C MET A 14 3.707 -3.770 -10.204 1.00 0.00 C ATOM 213 O MET A 14 4.786 -3.996 -10.748 1.00 0.00 O ATOM 214 CB MET A 14 3.199 -2.873 -7.874 1.00 0.00 C ATOM 215 CG MET A 14 4.230 -3.802 -7.243 1.00 0.00 C ATOM 216 SD MET A 14 4.139 -3.931 -5.435 1.00 0.00 S ATOM 217 CE MET A 14 2.375 -4.279 -5.212 1.00 0.00 C ATOM 0 H MET A 14 1.675 -1.644 -9.238 1.00 0.00 H new ATOM 0 HA MET A 14 4.511 -2.021 -9.353 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.133 -1.955 -7.289 1.00 0.00 H new ATOM 0 HB3 MET A 14 2.217 -3.345 -7.839 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.110 -4.798 -7.670 1.00 0.00 H new ATOM 0 HG3 MET A 14 5.226 -3.455 -7.518 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.191 -4.578 -4.180 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.796 -3.384 -5.440 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.076 -5.085 -5.882 1.00 0.00 H new