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= 0.477 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -176:sc= 0 (180deg=-0.00421) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.151 5.714 -4.375 1.00 0.00 N ATOM 72 CA GLU A 5 -3.418 6.398 -4.163 1.00 0.00 C ATOM 73 C GLU A 5 -4.471 5.359 -3.788 1.00 0.00 C ATOM 74 O GLU A 5 -4.884 5.294 -2.632 1.00 0.00 O ATOM 75 CB GLU A 5 -3.813 7.183 -5.421 1.00 0.00 C ATOM 76 CG GLU A 5 -2.862 8.366 -5.645 1.00 0.00 C ATOM 77 CD GLU A 5 -3.217 9.192 -6.880 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.118 8.766 -7.635 1.00 0.00 O ATOM 79 OE2 GLU A 5 -2.567 10.245 -7.054 1.00 0.00 O ATOM 0 HA GLU A 5 -3.331 7.120 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.791 6.524 -6.289 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.836 7.546 -5.322 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.880 9.011 -4.766 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.843 7.992 -5.745 1.00 0.00 H new ATOM 86 N SER A 6 -4.887 4.540 -4.762 1.00 0.00 N ATOM 87 CA SER A 6 -5.813 3.436 -4.560 1.00 0.00 C ATOM 88 C SER A 6 -5.047 2.114 -4.539 1.00 0.00 C ATOM 89 O SER A 6 -3.947 2.015 -5.084 1.00 0.00 O ATOM 90 CB SER A 6 -6.871 3.440 -5.669 1.00 0.00 C ATOM 91 OG SER A 6 -6.273 3.217 -6.929 1.00 0.00 O ATOM 0 H SER A 6 -4.579 4.634 -5.730 1.00 0.00 H new ATOM 0 HA SER A 6 -6.318 3.553 -3.601 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.615 2.668 -5.472 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.396 4.395 -5.674 1.00 0.00 H new ATOM 0 HG SER A 6 -6.964 3.221 -7.624 1.00 0.00 H new ATOM 97 N VAL A 7 -5.654 1.088 -3.933 1.00 0.00 N ATOM 98 CA VAL A 7 -5.124 -0.268 -3.947 1.00 0.00 C ATOM 99 C VAL A 7 -5.013 -0.787 -5.384 1.00 0.00 C ATOM 100 O VAL A 7 -4.057 -1.485 -5.707 1.00 0.00 O ATOM 101 CB VAL A 7 -5.962 -1.202 -3.053 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.921 -0.729 -1.593 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.423 -1.338 -3.507 1.00 0.00 C ATOM 0 H VAL A 7 -6.530 1.181 -3.419 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.118 -0.252 -3.528 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.507 -2.189 -3.143 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.518 -1.400 -0.976 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.890 -0.731 -1.239 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.325 0.281 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.953 -2.010 -2.832 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.901 -0.359 -3.493 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.453 -1.742 -4.519 1.00 0.00 H new ATOM 113 N ALA A 8 -5.971 -0.421 -6.247 1.00 0.00 N ATOM 114 CA ALA A 8 -5.976 -0.784 -7.656 1.00 0.00 C ATOM 115 C ALA A 8 -4.779 -0.171 -8.386 1.00 0.00 C ATOM 116 O ALA A 8 -4.091 -0.874 -9.124 1.00 0.00 O ATOM 117 CB ALA A 8 -7.296 -0.341 -8.293 1.00 0.00 C ATOM 0 H ALA A 8 -6.774 0.145 -5.973 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.888 -1.867 -7.743 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.300 -0.613 -9.349 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.127 -0.834 -7.788 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.402 0.739 -8.196 1.00 0.00 H new ATOM 123 N ALA A 9 -4.528 1.129 -8.180 1.00 0.00 N ATOM 124 CA ALA A 9 -3.404 1.829 -8.791 1.00 0.00 C ATOM 125 C ALA A 9 -2.074 1.231 -8.332 1.00 0.00 C ATOM 126 O ALA A 9 -1.197 0.997 -9.159 1.00 0.00 O ATOM 127 CB ALA A 9 -3.475 3.323 -8.463 1.00 0.00 C ATOM 0 H ALA A 9 -5.104 1.721 -7.582 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.465 1.708 -9.873 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.631 3.837 -8.924 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.407 3.736 -8.849 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.437 3.460 -7.382 1.00 0.00 H new ATOM 133 N LEU A 10 -1.932 0.974 -7.026 1.00 0.00 N ATOM 134 CA LEU A 10 -0.734 0.387 -6.439 1.00 0.00 C ATOM 135 C LEU A 10 -0.482 -0.994 -7.054 1.00 0.00 C ATOM 136 O LEU A 10 0.587 -1.236 -7.607 1.00 0.00 O ATOM 137 CB LEU A 10 -0.902 0.349 -4.911 1.00 0.00 C ATOM 138 CG LEU A 10 0.388 0.117 -4.108 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.080 0.338 -2.622 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.980 -1.287 -4.278 1.00 0.00 C ATOM 0 H LEU A 10 -2.661 1.173 -6.341 1.00 0.00 H new ATOM 0 HA LEU A 10 0.148 0.989 -6.657 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.345 1.291 -4.588 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.612 -0.440 -4.661 1.00 0.00 H new ATOM 0 HG LEU A 10 1.129 0.820 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.984 0.178 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.274 1.358 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.690 -0.364 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.888 -1.374 -3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.255 -2.030 -3.946 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.219 -1.457 -5.328 1.00 0.00 H new ATOM 152 N ARG A 11 -1.484 -1.877 -6.980 1.00 0.00 N ATOM 153 CA ARG A 11 -1.470 -3.228 -7.528 1.00 0.00 C ATOM 154 C ARG A 11 -1.053 -3.234 -9.002 1.00 0.00 C ATOM 155 O ARG A 11 -0.152 -3.975 -9.388 1.00 0.00 O ATOM 156 CB ARG A 11 -2.867 -3.831 -7.332 1.00 0.00 C ATOM 157 CG ARG A 11 -3.014 -5.242 -7.910 1.00 0.00 C ATOM 158 CD ARG A 11 -4.418 -5.787 -7.628 1.00 0.00 C ATOM 159 NE ARG A 11 -5.449 -4.949 -8.256 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.762 -4.996 -7.976 1.00 0.00 C ATOM 161 NH1 ARG A 11 -7.246 -5.879 -7.091 1.00 0.00 N ATOM 162 NH2 ARG A 11 -7.598 -4.149 -8.591 1.00 0.00 N ATOM 0 H ARG A 11 -2.364 -1.654 -6.515 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.730 -3.833 -7.004 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.095 -3.859 -6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.604 -3.178 -7.799 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.833 -5.223 -8.985 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.265 -5.902 -7.472 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.497 -6.807 -8.003 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.585 -5.829 -6.552 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.143 -4.278 -8.961 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.615 -6.527 -6.620 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.245 -5.903 -6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.236 -3.475 -9.266 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.596 -4.178 -8.384 1.00 0.00 H new ATOM 176 N ARG A 12 -1.711 -2.402 -9.816 1.00 0.00 N ATOM 177 CA ARG A 12 -1.421 -2.239 -11.234 1.00 0.00 C ATOM 178 C ARG A 12 0.046 -1.848 -11.422 1.00 0.00 C ATOM 179 O ARG A 12 0.780 -2.514 -12.149 1.00 0.00 O ATOM 180 CB ARG A 12 -2.390 -1.188 -11.805 1.00 0.00 C ATOM 181 CG ARG A 12 -2.354 -1.010 -13.330 1.00 0.00 C ATOM 182 CD ARG A 12 -1.131 -0.238 -13.841 1.00 0.00 C ATOM 183 NE ARG A 12 -1.333 0.215 -15.221 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.405 0.842 -15.964 1.00 0.00 C ATOM 185 NH1 ARG A 12 0.820 1.085 -15.475 1.00 0.00 N ATOM 186 NH2 ARG A 12 -0.708 1.228 -17.210 1.00 0.00 N ATOM 0 H ARG A 12 -2.478 -1.811 -9.494 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.568 -3.173 -11.776 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.405 -1.459 -11.513 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.170 -0.227 -11.340 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.372 -1.993 -13.800 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.258 -0.489 -13.646 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.944 0.621 -13.197 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.247 -0.874 -13.789 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.243 0.042 -15.648 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.058 0.793 -14.527 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.514 1.562 -16.051 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.637 1.046 -17.589 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.009 1.704 -17.780 1.00 0.00 H new ATOM 200 N CYS A 13 0.460 -0.763 -10.763 1.00 0.00 N ATOM 201 CA CYS A 13 1.769 -0.146 -10.902 1.00 0.00 C ATOM 202 C CYS A 13 2.908 -1.100 -10.539 1.00 0.00 C ATOM 203 O CYS A 13 3.868 -1.212 -11.300 1.00 0.00 O ATOM 204 CB CYS A 13 1.785 1.125 -10.050 1.00 0.00 C ATOM 205 SG CYS A 13 3.341 2.043 -9.958 1.00 0.00 S ATOM 0 H CYS A 13 -0.135 -0.276 -10.093 1.00 0.00 H new ATOM 0 HA CYS A 13 1.940 0.110 -11.948 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.019 1.798 -10.434 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.492 0.855 -9.035 1.00 0.00 H new ATOM 0 HG CYS A 13 3.184 3.089 -9.202 1.00 0.00 H new ATOM 210 N MET A 14 2.818 -1.778 -9.387 1.00 0.00 N ATOM 211 CA MET A 14 3.889 -2.644 -8.905 1.00 0.00 C ATOM 212 C MET A 14 4.104 -3.850 -9.824 1.00 0.00 C ATOM 213 O MET A 14 5.241 -4.282 -10.001 1.00 0.00 O ATOM 214 CB MET A 14 3.673 -3.032 -7.435 1.00 0.00 C ATOM 215 CG MET A 14 2.592 -4.092 -7.212 1.00 0.00 C ATOM 216 SD MET A 14 2.238 -4.408 -5.464 1.00 0.00 S ATOM 217 CE MET A 14 1.251 -5.918 -5.612 1.00 0.00 C ATOM 0 H MET A 14 2.006 -1.739 -8.771 1.00 0.00 H new ATOM 0 HA MET A 14 4.820 -2.078 -8.939 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.615 -3.400 -7.027 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.409 -2.137 -6.871 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.675 -3.774 -7.708 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.904 -5.023 -7.685 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.888 -6.213 -4.628 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.403 -5.735 -6.272 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.867 -6.716 -6.026 1.00 0.00 H new