USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.157 4.417 1.694 1.00 0.00 N ATOM 78 CA SER A 5 -3.119 4.612 2.693 1.00 0.00 C ATOM 79 C SER A 5 -2.914 3.323 3.492 1.00 0.00 C ATOM 80 O SER A 5 -1.792 2.833 3.608 1.00 0.00 O ATOM 81 CB SER A 5 -3.468 5.768 3.631 1.00 0.00 C ATOM 82 OG SER A 5 -2.915 5.585 4.932 1.00 0.00 O ATOM 0 HA SER A 5 -2.192 4.865 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.099 6.702 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.552 5.859 3.707 1.00 0.00 H new ATOM 0 HG SER A 5 -3.159 6.345 5.501 1.00 0.00 H new ATOM 88 N LYS A 6 -4.015 2.811 4.020 1.00 0.00 N ATOM 89 CA LYS A 6 -3.970 1.588 4.805 1.00 0.00 C ATOM 90 C LYS A 6 -3.699 0.402 3.877 1.00 0.00 C ATOM 91 O LYS A 6 -2.871 -0.454 4.185 1.00 0.00 O ATOM 92 CB LYS A 6 -5.244 1.439 5.638 1.00 0.00 C ATOM 93 CG LYS A 6 -5.000 0.548 6.857 1.00 0.00 C ATOM 94 CD LYS A 6 -4.321 -0.762 6.453 1.00 0.00 C ATOM 95 CE LYS A 6 -4.579 -1.858 7.489 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.670 -1.701 8.646 1.00 0.00 N ATOM 0 H LYS A 6 -4.944 3.220 3.920 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.151 1.625 5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.587 2.421 5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.037 1.012 5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.378 1.076 7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.948 0.333 7.350 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.692 -1.083 5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.248 -0.602 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.615 -1.813 7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.433 -2.838 7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.858 -2.453 9.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.683 -1.766 8.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.829 -0.774 9.089 1.00 0.00 H new ATOM 110 N PHE A 7 -4.412 0.390 2.761 1.00 0.00 N ATOM 111 CA PHE A 7 -4.260 -0.677 1.786 1.00 0.00 C ATOM 112 C PHE A 7 -3.000 -0.473 0.942 1.00 0.00 C ATOM 113 O PHE A 7 -2.392 -1.439 0.484 1.00 0.00 O ATOM 114 CB PHE A 7 -5.485 -0.626 0.871 1.00 0.00 C ATOM 115 CG PHE A 7 -5.378 -1.524 -0.363 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.509 -1.207 -1.360 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.152 -2.637 -0.463 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.409 -2.041 -2.505 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.053 -3.470 -1.607 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.184 -3.155 -2.605 1.00 0.00 C ATOM 0 H PHE A 7 -5.097 1.103 2.510 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.173 -1.636 2.296 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.366 -0.916 1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.641 0.403 0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.895 -0.322 -1.281 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.843 -2.887 0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.718 -1.791 -3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.668 -4.354 -1.686 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.109 -3.789 -3.476 1.00 0.00 H new ATOM 130 N PHE A 8 -2.645 0.791 0.763 1.00 0.00 N ATOM 131 CA PHE A 8 -1.468 1.134 -0.017 1.00 0.00 C ATOM 132 C PHE A 8 -0.198 0.584 0.634 1.00 0.00 C ATOM 133 O PHE A 8 0.639 -0.015 -0.038 1.00 0.00 O ATOM 134 CB PHE A 8 -1.387 2.662 -0.056 1.00 0.00 C ATOM 135 CG PHE A 8 -0.377 3.206 -1.067 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.701 3.265 -2.387 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.845 3.631 -0.648 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.237 3.771 -3.327 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.783 4.135 -1.588 1.00 0.00 C ATOM 140 CZ PHE A 8 1.458 4.195 -2.907 1.00 0.00 C ATOM 0 H PHE A 8 -3.152 1.590 1.145 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.546 0.705 -1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.373 3.062 -0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.124 3.027 0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.671 2.927 -2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.102 3.585 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.020 3.819 -4.375 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.754 4.470 -1.255 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.171 4.580 -3.621 1.00 0.00 H new ATOM 150 N ARG A 9 -0.095 0.808 1.937 1.00 0.00 N ATOM 151 CA ARG A 9 1.059 0.342 2.686 1.00 0.00 C ATOM 152 C ARG A 9 0.917 -1.148 3.007 1.00 0.00 C ATOM 153 O ARG A 9 1.905 -1.820 3.301 1.00 0.00 O ATOM 154 CB ARG A 9 1.220 1.124 3.992 1.00 0.00 C ATOM 155 CG ARG A 9 2.428 2.060 3.925 1.00 0.00 C ATOM 156 CD ARG A 9 1.985 3.520 3.809 1.00 0.00 C ATOM 157 NE ARG A 9 2.708 4.181 2.699 1.00 0.00 N ATOM 158 CZ ARG A 9 3.971 4.619 2.781 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.660 4.466 3.921 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.547 5.207 1.724 1.00 0.00 N ATOM 0 H ARG A 9 -0.792 1.306 2.492 1.00 0.00 H new ATOM 0 HA ARG A 9 1.942 0.502 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.317 1.703 4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.339 0.429 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.041 1.932 4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.050 1.796 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.910 3.570 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.181 4.044 4.745 1.00 0.00 H new ATOM 0 HE ARG A 9 2.213 4.311 1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.222 4.016 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.622 4.799 3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.024 5.321 0.856 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.509 5.540 1.787 1.00 0.00 H new ATOM 174 N ASP A 10 -0.318 -1.620 2.938 1.00 0.00 N ATOM 175 CA ASP A 10 -0.601 -3.018 3.217 1.00 0.00 C ATOM 176 C ASP A 10 0.060 -3.891 2.148 1.00 0.00 C ATOM 177 O ASP A 10 0.203 -5.099 2.330 1.00 0.00 O ATOM 178 CB ASP A 10 -2.107 -3.292 3.187 1.00 0.00 C ATOM 179 CG ASP A 10 -2.510 -4.727 3.529 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.805 -5.331 4.366 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.514 -5.189 2.945 1.00 0.00 O ATOM 0 H ASP A 10 -1.135 -1.060 2.693 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.212 -3.249 4.209 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.598 -2.616 3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.485 -3.051 2.193 1.00 0.00 H new ATOM 186 N PHE A 11 0.444 -3.246 1.057 1.00 0.00 N ATOM 187 CA PHE A 11 1.086 -3.947 -0.041 1.00 0.00 C ATOM 188 C PHE A 11 2.409 -3.280 -0.420 1.00 0.00 C ATOM 189 O PHE A 11 3.412 -3.959 -0.637 1.00 0.00 O ATOM 190 CB PHE A 11 0.133 -3.878 -1.235 1.00 0.00 C ATOM 191 CG PHE A 11 0.817 -4.073 -2.589 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.465 -3.034 -3.180 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.777 -5.287 -3.202 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.100 -3.217 -4.438 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.411 -5.469 -4.460 1.00 0.00 C ATOM 196 CZ PHE A 11 2.059 -4.430 -5.051 1.00 0.00 C ATOM 0 H PHE A 11 0.323 -2.244 0.910 1.00 0.00 H new ATOM 0 HA PHE A 11 1.300 -4.976 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.638 -4.639 -1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.370 -2.911 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.497 -2.070 -2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.263 -6.112 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.615 -2.392 -4.907 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.378 -6.432 -4.947 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.541 -4.568 -6.007 1.00 0.00 H new ATOM 206 N ILE A 12 2.370 -1.957 -0.487 1.00 0.00 N ATOM 207 CA ILE A 12 3.553 -1.190 -0.836 1.00 0.00 C ATOM 208 C ILE A 12 4.733 -1.665 0.014 1.00 0.00 C ATOM 209 O ILE A 12 5.852 -1.785 -0.482 1.00 0.00 O ATOM 210 CB ILE A 12 3.274 0.310 -0.717 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.341 0.784 -1.833 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.578 1.109 -0.682 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.134 1.182 -3.079 1.00 0.00 C ATOM 0 H ILE A 12 1.537 -1.397 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 12 3.822 -1.359 -1.879 1.00 0.00 H new ATOM 0 HB ILE A 12 2.762 0.488 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.636 -0.009 -2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.754 1.634 -1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.351 2.172 -0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.174 0.795 0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.139 0.930 -1.599 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.447 1.515 -3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.820 1.992 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.701 0.323 -3.439 1.00 0.00 H new ATOM 225 N LEU A 13 4.442 -1.922 1.281 1.00 0.00 N ATOM 226 CA LEU A 13 5.465 -2.381 2.205 1.00 0.00 C ATOM 227 C LEU A 13 6.238 -3.539 1.570 1.00 0.00 C ATOM 228 O LEU A 13 7.410 -3.752 1.879 1.00 0.00 O ATOM 229 CB LEU A 13 4.846 -2.727 3.561 1.00 0.00 C ATOM 230 CG LEU A 13 4.287 -4.145 3.701 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.933 -4.453 5.158 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.097 -4.360 2.764 1.00 0.00 C ATOM 0 H LEU A 13 3.513 -1.821 1.689 1.00 0.00 H new ATOM 0 HA LEU A 13 6.184 -1.586 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.602 -2.578 4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.042 -2.019 3.762 1.00 0.00 H new ATOM 0 HG LEU A 13 5.063 -4.850 3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.538 -5.466 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.827 -4.367 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.181 -3.745 5.507 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.719 -5.375 2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.309 -3.648 3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.415 -4.210 1.732 1.00 0.00 H new