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= 0.464 USER MOD Single : A 13 CYS SG : rot -90:sc= 0.0177 USER MOD Single : A 14 MET CE :methyl -179:sc= -0.253 (180deg=-0.254) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.489 6.265 -4.766 1.00 0.00 N ATOM 72 CA GLU A 5 -3.805 6.883 -4.723 1.00 0.00 C ATOM 73 C GLU A 5 -4.899 5.863 -4.388 1.00 0.00 C ATOM 74 O GLU A 5 -5.909 6.225 -3.789 1.00 0.00 O ATOM 75 CB GLU A 5 -4.077 7.609 -6.049 1.00 0.00 C ATOM 76 CG GLU A 5 -4.089 6.676 -7.268 1.00 0.00 C ATOM 77 CD GLU A 5 -4.226 7.470 -8.563 1.00 0.00 C ATOM 78 OE1 GLU A 5 -3.174 7.921 -9.067 1.00 0.00 O ATOM 79 OE2 GLU A 5 -5.379 7.617 -9.022 1.00 0.00 O ATOM 0 HA GLU A 5 -3.822 7.619 -3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.037 8.120 -5.984 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.317 8.376 -6.196 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.170 6.091 -7.292 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.914 5.969 -7.181 1.00 0.00 H new ATOM 86 N SER A 6 -4.694 4.592 -4.761 1.00 0.00 N ATOM 87 CA SER A 6 -5.584 3.492 -4.425 1.00 0.00 C ATOM 88 C SER A 6 -4.803 2.179 -4.416 1.00 0.00 C ATOM 89 O SER A 6 -3.715 2.091 -4.985 1.00 0.00 O ATOM 90 CB SER A 6 -6.746 3.427 -5.424 1.00 0.00 C ATOM 91 OG SER A 6 -6.266 3.150 -6.723 1.00 0.00 O ATOM 0 H SER A 6 -3.888 4.303 -5.315 1.00 0.00 H new ATOM 0 HA SER A 6 -5.999 3.657 -3.431 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.453 2.656 -5.119 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.287 4.373 -5.424 1.00 0.00 H new ATOM 0 HG SER A 6 -7.019 3.110 -7.349 1.00 0.00 H new ATOM 97 N VAL A 7 -5.388 1.150 -3.791 1.00 0.00 N ATOM 98 CA VAL A 7 -4.855 -0.205 -3.806 1.00 0.00 C ATOM 99 C VAL A 7 -4.819 -0.755 -5.235 1.00 0.00 C ATOM 100 O VAL A 7 -3.891 -1.477 -5.585 1.00 0.00 O ATOM 101 CB VAL A 7 -5.643 -1.121 -2.851 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.530 -0.617 -1.406 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.124 -1.271 -3.228 1.00 0.00 C ATOM 0 H VAL A 7 -6.252 1.242 -3.257 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.828 -0.177 -3.442 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.190 -2.108 -2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.093 -1.277 -0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.483 -0.609 -1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.934 0.393 -1.340 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.617 -1.929 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.605 -0.293 -3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.204 -1.697 -4.228 1.00 0.00 H new ATOM 113 N ALA A 8 -5.809 -0.394 -6.063 1.00 0.00 N ATOM 114 CA ALA A 8 -5.865 -0.774 -7.466 1.00 0.00 C ATOM 115 C ALA A 8 -4.694 -0.162 -8.235 1.00 0.00 C ATOM 116 O ALA A 8 -4.003 -0.871 -8.965 1.00 0.00 O ATOM 117 CB ALA A 8 -7.206 -0.342 -8.064 1.00 0.00 C ATOM 0 H ALA A 8 -6.600 0.177 -5.765 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.783 -1.858 -7.547 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.245 -0.628 -9.115 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.019 -0.829 -7.525 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.311 0.740 -7.978 1.00 0.00 H new ATOM 123 N ALA A 9 -4.462 1.147 -8.061 1.00 0.00 N ATOM 124 CA ALA A 9 -3.350 1.844 -8.695 1.00 0.00 C ATOM 125 C ALA A 9 -2.024 1.182 -8.322 1.00 0.00 C ATOM 126 O ALA A 9 -1.273 0.793 -9.212 1.00 0.00 O ATOM 127 CB ALA A 9 -3.360 3.327 -8.313 1.00 0.00 C ATOM 0 H ALA A 9 -5.044 1.746 -7.476 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.464 1.778 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.523 3.833 -8.795 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.295 3.781 -8.641 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.269 3.425 -7.231 1.00 0.00 H new ATOM 133 N LEU A 10 -1.767 1.026 -7.017 1.00 0.00 N ATOM 134 CA LEU A 10 -0.587 0.360 -6.473 1.00 0.00 C ATOM 135 C LEU A 10 -0.393 -1.005 -7.136 1.00 0.00 C ATOM 136 O LEU A 10 0.639 -1.246 -7.761 1.00 0.00 O ATOM 137 CB LEU A 10 -0.743 0.278 -4.943 1.00 0.00 C ATOM 138 CG LEU A 10 0.502 -0.154 -4.146 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.230 0.099 -2.658 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.864 -1.636 -4.315 1.00 0.00 C ATOM 0 H LEU A 10 -2.396 1.372 -6.293 1.00 0.00 H new ATOM 0 HA LEU A 10 0.319 0.926 -6.690 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.058 1.256 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.550 -0.420 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 10 1.341 0.428 -4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.100 -0.200 -2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.033 1.159 -2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.637 -0.482 -2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.751 -1.864 -3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.033 -2.254 -3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.066 -1.844 -5.366 1.00 0.00 H new ATOM 152 N ARG A 11 -1.401 -1.876 -7.010 1.00 0.00 N ATOM 153 CA ARG A 11 -1.414 -3.234 -7.530 1.00 0.00 C ATOM 154 C ARG A 11 -0.961 -3.277 -8.991 1.00 0.00 C ATOM 155 O ARG A 11 0.064 -3.882 -9.295 1.00 0.00 O ATOM 156 CB ARG A 11 -2.824 -3.811 -7.347 1.00 0.00 C ATOM 157 CG ARG A 11 -2.997 -5.232 -7.903 1.00 0.00 C ATOM 158 CD ARG A 11 -4.471 -5.646 -7.832 1.00 0.00 C ATOM 159 NE ARG A 11 -5.306 -4.765 -8.661 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.643 -4.669 -8.593 1.00 0.00 C ATOM 161 NH1 ARG A 11 -7.349 -5.454 -7.768 1.00 0.00 N ATOM 162 NH2 ARG A 11 -7.278 -3.776 -9.364 1.00 0.00 N ATOM 0 H ARG A 11 -2.263 -1.636 -6.521 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.703 -3.847 -6.977 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.068 -3.816 -6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.541 -3.151 -7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.648 -5.273 -8.935 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.386 -5.932 -7.332 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.579 -6.677 -8.168 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.813 -5.610 -6.798 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.829 -4.177 -9.345 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.871 -6.137 -7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.365 -5.369 -7.728 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.746 -3.177 -9.995 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.294 -3.695 -9.320 1.00 0.00 H new ATOM 176 N ARG A 12 -1.721 -2.648 -9.895 1.00 0.00 N ATOM 177 CA ARG A 12 -1.464 -2.731 -11.327 1.00 0.00 C ATOM 178 C ARG A 12 -0.133 -2.075 -11.705 1.00 0.00 C ATOM 179 O ARG A 12 0.588 -2.603 -12.548 1.00 0.00 O ATOM 180 CB ARG A 12 -2.627 -2.120 -12.122 1.00 0.00 C ATOM 181 CG ARG A 12 -3.995 -2.760 -11.835 1.00 0.00 C ATOM 182 CD ARG A 12 -4.012 -4.276 -12.054 1.00 0.00 C ATOM 183 NE ARG A 12 -5.372 -4.808 -11.904 1.00 0.00 N ATOM 184 CZ ARG A 12 -5.677 -6.099 -11.687 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.720 -7.036 -11.633 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.958 -6.453 -11.521 1.00 0.00 N ATOM 0 H ARG A 12 -2.526 -2.071 -9.651 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.387 -3.787 -11.588 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.684 -1.054 -11.899 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.412 -2.212 -13.187 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.280 -2.545 -10.805 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.746 -2.299 -12.476 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.633 -4.509 -13.049 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.346 -4.759 -11.339 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.146 -4.147 -11.970 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.742 -6.774 -11.757 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.970 -8.011 -11.467 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.692 -5.746 -11.560 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.200 -7.430 -11.356 1.00 0.00 H new ATOM 200 N CYS A 13 0.192 -0.932 -11.089 1.00 0.00 N ATOM 201 CA CYS A 13 1.407 -0.177 -11.371 1.00 0.00 C ATOM 202 C CYS A 13 2.659 -1.011 -11.095 1.00 0.00 C ATOM 203 O CYS A 13 3.465 -1.214 -12.001 1.00 0.00 O ATOM 204 CB CYS A 13 1.387 1.114 -10.551 1.00 0.00 C ATOM 205 SG CYS A 13 2.846 2.183 -10.640 1.00 0.00 S ATOM 0 H CYS A 13 -0.393 -0.504 -10.372 1.00 0.00 H new ATOM 0 HA CYS A 13 1.439 0.078 -12.430 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.522 1.698 -10.865 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.229 0.847 -9.506 1.00 0.00 H new ATOM 0 HG CYS A 13 3.687 1.848 -9.707 1.00 0.00 H new ATOM 210 N MET A 14 2.825 -1.492 -9.856 1.00 0.00 N ATOM 211 CA MET A 14 3.979 -2.305 -9.492 1.00 0.00 C ATOM 212 C MET A 14 3.913 -3.665 -10.188 1.00 0.00 C ATOM 213 O MET A 14 4.861 -4.047 -10.871 1.00 0.00 O ATOM 214 CB MET A 14 4.095 -2.452 -7.965 1.00 0.00 C ATOM 215 CG MET A 14 5.050 -1.405 -7.375 1.00 0.00 C ATOM 216 SD MET A 14 4.603 0.335 -7.626 1.00 0.00 S ATOM 217 CE MET A 14 3.388 0.530 -6.303 1.00 0.00 C ATOM 0 H MET A 14 2.170 -1.328 -9.092 1.00 0.00 H new ATOM 0 HA MET A 14 4.881 -1.797 -9.834 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.110 -2.345 -7.511 1.00 0.00 H new ATOM 0 HB3 MET A 14 4.452 -3.452 -7.720 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.132 -1.584 -6.303 1.00 0.00 H new ATOM 0 HG3 MET A 14 6.040 -1.568 -7.802 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.991 1.545 -6.320 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.574 -0.180 -6.449 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.865 0.343 -5.341 1.00 0.00 H new