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= 0.245 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 163:sc= -0.246 (180deg=-0.781) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.118 5.633 -4.228 1.00 0.00 N ATOM 72 CA GLU A 5 -3.309 6.468 -4.211 1.00 0.00 C ATOM 73 C GLU A 5 -4.529 5.598 -3.903 1.00 0.00 C ATOM 74 O GLU A 5 -5.296 5.909 -2.994 1.00 0.00 O ATOM 75 CB GLU A 5 -3.436 7.162 -5.572 1.00 0.00 C ATOM 76 CG GLU A 5 -4.619 8.134 -5.629 1.00 0.00 C ATOM 77 CD GLU A 5 -4.632 8.932 -6.932 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.290 8.342 -7.980 1.00 0.00 O ATOM 79 OE2 GLU A 5 -4.997 10.126 -6.865 1.00 0.00 O ATOM 0 HA GLU A 5 -3.241 7.233 -3.437 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.515 7.704 -5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.552 6.408 -6.351 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.552 7.578 -5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.568 8.819 -4.783 1.00 0.00 H new ATOM 86 N SER A 6 -4.691 4.504 -4.658 1.00 0.00 N ATOM 87 CA SER A 6 -5.705 3.481 -4.443 1.00 0.00 C ATOM 88 C SER A 6 -5.043 2.106 -4.500 1.00 0.00 C ATOM 89 O SER A 6 -3.942 1.973 -5.033 1.00 0.00 O ATOM 90 CB SER A 6 -6.801 3.601 -5.509 1.00 0.00 C ATOM 91 OG SER A 6 -6.273 3.354 -6.797 1.00 0.00 O ATOM 0 H SER A 6 -4.095 4.306 -5.462 1.00 0.00 H new ATOM 0 HA SER A 6 -6.167 3.614 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.601 2.892 -5.296 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.241 4.598 -5.475 1.00 0.00 H new ATOM 0 HG SER A 6 -6.987 3.433 -7.464 1.00 0.00 H new ATOM 97 N VAL A 7 -5.724 1.082 -3.973 1.00 0.00 N ATOM 98 CA VAL A 7 -5.252 -0.296 -4.031 1.00 0.00 C ATOM 99 C VAL A 7 -5.111 -0.761 -5.485 1.00 0.00 C ATOM 100 O VAL A 7 -4.141 -1.434 -5.822 1.00 0.00 O ATOM 101 CB VAL A 7 -6.154 -1.230 -3.200 1.00 0.00 C ATOM 102 CG1 VAL A 7 -6.119 -0.830 -1.719 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.611 -1.274 -3.684 1.00 0.00 C ATOM 0 H VAL A 7 -6.618 1.191 -3.495 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.260 -0.340 -3.582 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.746 -2.232 -3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.761 -1.499 -1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.097 -0.901 -1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.474 0.195 -1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.184 -1.952 -3.051 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.043 -0.275 -3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.641 -1.627 -4.715 1.00 0.00 H new ATOM 113 N ALA A 8 -6.058 -0.374 -6.349 1.00 0.00 N ATOM 114 CA ALA A 8 -6.027 -0.692 -7.768 1.00 0.00 C ATOM 115 C ALA A 8 -4.765 -0.119 -8.414 1.00 0.00 C ATOM 116 O ALA A 8 -3.990 -0.863 -9.013 1.00 0.00 O ATOM 117 CB ALA A 8 -7.292 -0.154 -8.443 1.00 0.00 C ATOM 0 H ALA A 8 -6.872 0.174 -6.072 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.002 -1.774 -7.897 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.267 -0.393 -9.506 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.170 -0.613 -7.988 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.341 0.927 -8.316 1.00 0.00 H new ATOM 123 N ALA A 9 -4.553 1.196 -8.270 1.00 0.00 N ATOM 124 CA ALA A 9 -3.388 1.880 -8.814 1.00 0.00 C ATOM 125 C ALA A 9 -2.092 1.250 -8.300 1.00 0.00 C ATOM 126 O ALA A 9 -1.199 0.963 -9.092 1.00 0.00 O ATOM 127 CB ALA A 9 -3.456 3.371 -8.473 1.00 0.00 C ATOM 0 H ALA A 9 -5.193 1.812 -7.769 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.391 1.772 -9.899 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.582 3.878 -8.882 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.360 3.802 -8.903 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.474 3.496 -7.390 1.00 0.00 H new ATOM 133 N LEU A 10 -2.008 1.019 -6.984 1.00 0.00 N ATOM 134 CA LEU A 10 -0.851 0.450 -6.306 1.00 0.00 C ATOM 135 C LEU A 10 -0.464 -0.885 -6.938 1.00 0.00 C ATOM 136 O LEU A 10 0.655 -1.027 -7.428 1.00 0.00 O ATOM 137 CB LEU A 10 -1.170 0.345 -4.805 1.00 0.00 C ATOM 138 CG LEU A 10 -0.044 -0.193 -3.906 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.294 0.291 -2.471 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.020 -1.727 -3.869 1.00 0.00 C ATOM 0 H LEU A 10 -2.774 1.233 -6.345 1.00 0.00 H new ATOM 0 HA LEU A 10 0.021 1.094 -6.419 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.452 1.334 -4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.041 -0.299 -4.684 1.00 0.00 H new ATOM 0 HG LEU A 10 0.896 0.174 -4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.496 -0.082 -1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.298 1.381 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.258 -0.082 -2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.835 -2.042 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.922 -2.121 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.192 -2.108 -4.875 1.00 0.00 H new ATOM 152 N ARG A 11 -1.389 -1.853 -6.926 1.00 0.00 N ATOM 153 CA ARG A 11 -1.136 -3.210 -7.389 1.00 0.00 C ATOM 154 C ARG A 11 -0.760 -3.223 -8.870 1.00 0.00 C ATOM 155 O ARG A 11 0.268 -3.791 -9.231 1.00 0.00 O ATOM 156 CB ARG A 11 -2.358 -4.099 -7.119 1.00 0.00 C ATOM 157 CG ARG A 11 -2.650 -4.293 -5.622 1.00 0.00 C ATOM 158 CD ARG A 11 -1.625 -5.197 -4.928 1.00 0.00 C ATOM 159 NE ARG A 11 -1.940 -5.360 -3.503 1.00 0.00 N ATOM 160 CZ ARG A 11 -2.864 -6.195 -2.998 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.606 -6.974 -3.799 1.00 0.00 N ATOM 162 NH2 ARG A 11 -3.049 -6.248 -1.672 1.00 0.00 N ATOM 0 H ARG A 11 -2.341 -1.708 -6.590 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.289 -3.613 -6.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.232 -3.658 -7.598 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.199 -5.074 -7.580 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.662 -3.320 -5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.645 -4.722 -5.503 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.609 -6.173 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.628 -4.771 -5.036 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.413 -4.791 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.474 -6.939 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.303 -7.602 -3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.491 -5.658 -1.055 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.748 -6.879 -1.279 1.00 0.00 H new ATOM 176 N ARG A 12 -1.578 -2.593 -9.723 1.00 0.00 N ATOM 177 CA ARG A 12 -1.342 -2.559 -11.163 1.00 0.00 C ATOM 178 C ARG A 12 0.002 -1.907 -11.499 1.00 0.00 C ATOM 179 O ARG A 12 0.703 -2.382 -12.389 1.00 0.00 O ATOM 180 CB ARG A 12 -2.493 -1.832 -11.873 1.00 0.00 C ATOM 181 CG ARG A 12 -3.843 -2.555 -11.753 1.00 0.00 C ATOM 182 CD ARG A 12 -3.892 -3.858 -12.557 1.00 0.00 C ATOM 183 NE ARG A 12 -5.229 -4.458 -12.493 1.00 0.00 N ATOM 184 CZ ARG A 12 -5.580 -5.610 -13.088 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.691 -6.308 -13.809 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.832 -6.066 -12.959 1.00 0.00 N ATOM 0 H ARG A 12 -2.419 -2.095 -9.430 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.303 -3.588 -11.521 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.589 -0.829 -11.458 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.244 -1.718 -12.928 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.041 -2.773 -10.704 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.637 -1.892 -12.096 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.626 -3.660 -13.595 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.154 -4.559 -12.167 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.944 -3.965 -11.958 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.736 -5.966 -13.911 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.970 -7.181 -14.256 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.513 -5.539 -12.412 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.105 -6.940 -13.408 1.00 0.00 H new ATOM 200 N CYS A 13 0.365 -0.830 -10.792 1.00 0.00 N ATOM 201 CA CYS A 13 1.612 -0.110 -11.014 1.00 0.00 C ATOM 202 C CYS A 13 2.828 -0.998 -10.746 1.00 0.00 C ATOM 203 O CYS A 13 3.670 -1.148 -11.628 1.00 0.00 O ATOM 204 CB CYS A 13 1.622 1.162 -10.161 1.00 0.00 C ATOM 205 SG CYS A 13 3.150 2.135 -10.165 1.00 0.00 S ATOM 0 H CYS A 13 -0.207 -0.435 -10.045 1.00 0.00 H new ATOM 0 HA CYS A 13 1.676 0.180 -12.063 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.809 1.804 -10.499 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.400 0.882 -9.131 1.00 0.00 H new ATOM 0 HG CYS A 13 3.003 3.177 -9.402 1.00 0.00 H new ATOM 210 N MET A 14 2.935 -1.580 -9.543 1.00 0.00 N ATOM 211 CA MET A 14 4.092 -2.402 -9.202 1.00 0.00 C ATOM 212 C MET A 14 4.114 -3.701 -10.013 1.00 0.00 C ATOM 213 O MET A 14 5.167 -4.084 -10.521 1.00 0.00 O ATOM 214 CB MET A 14 4.208 -2.620 -7.686 1.00 0.00 C ATOM 215 CG MET A 14 3.094 -3.474 -7.072 1.00 0.00 C ATOM 216 SD MET A 14 3.203 -3.727 -5.278 1.00 0.00 S ATOM 217 CE MET A 14 3.384 -2.022 -4.691 1.00 0.00 C ATOM 0 H MET A 14 2.240 -1.495 -8.801 1.00 0.00 H new ATOM 0 HA MET A 14 4.991 -1.856 -9.488 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.167 -3.092 -7.473 1.00 0.00 H new ATOM 0 HB3 MET A 14 4.215 -1.648 -7.193 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.135 -3.007 -7.298 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.096 -4.449 -7.560 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.162 -1.979 -3.625 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.406 -1.684 -4.863 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.693 -1.376 -5.232 1.00 0.00 H new