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 -31:sc= 0.32 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.930 4.484 1.796 1.00 0.00 N ATOM 78 CA SER A 5 -2.854 4.594 2.766 1.00 0.00 C ATOM 79 C SER A 5 -2.713 3.284 3.542 1.00 0.00 C ATOM 80 O SER A 5 -1.627 2.709 3.605 1.00 0.00 O ATOM 81 CB SER A 5 -3.097 5.758 3.728 1.00 0.00 C ATOM 82 OG SER A 5 -4.473 5.886 4.075 1.00 0.00 O ATOM 0 HA SER A 5 -1.927 4.791 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.507 5.610 4.633 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.751 6.685 3.270 1.00 0.00 H new ATOM 0 HG SER A 5 -5.029 5.586 3.325 1.00 0.00 H new ATOM 88 N LYS A 6 -3.827 2.848 4.114 1.00 0.00 N ATOM 89 CA LYS A 6 -3.840 1.616 4.884 1.00 0.00 C ATOM 90 C LYS A 6 -3.693 0.425 3.935 1.00 0.00 C ATOM 91 O LYS A 6 -2.920 -0.494 4.201 1.00 0.00 O ATOM 92 CB LYS A 6 -5.090 1.550 5.765 1.00 0.00 C ATOM 93 CG LYS A 6 -4.879 0.595 6.942 1.00 0.00 C ATOM 94 CD LYS A 6 -4.439 -0.787 6.456 1.00 0.00 C ATOM 95 CE LYS A 6 -4.868 -1.877 7.440 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.061 -1.804 8.678 1.00 0.00 N ATOM 0 H LYS A 6 -4.726 3.326 4.059 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.992 1.585 5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.330 2.546 6.138 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.942 1.219 5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.126 1.004 7.616 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.803 0.506 7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.872 -0.986 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.356 -0.806 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.925 -1.763 7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.750 -2.858 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.365 -2.551 9.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.056 -1.936 8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.194 -0.874 9.125 1.00 0.00 H new ATOM 110 N PHE A 7 -4.447 0.480 2.846 1.00 0.00 N ATOM 111 CA PHE A 7 -4.410 -0.582 1.855 1.00 0.00 C ATOM 112 C PHE A 7 -3.168 -0.463 0.970 1.00 0.00 C ATOM 113 O PHE A 7 -2.620 -1.470 0.523 1.00 0.00 O ATOM 114 CB PHE A 7 -5.659 -0.427 0.986 1.00 0.00 C ATOM 115 CG PHE A 7 -5.677 -1.336 -0.244 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.820 -1.104 -1.275 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.551 -2.377 -0.308 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.838 -1.948 -2.416 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.569 -3.220 -1.450 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.711 -2.988 -2.480 1.00 0.00 C ATOM 0 H PHE A 7 -5.087 1.244 2.629 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.378 -1.552 2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.540 -0.636 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.736 0.610 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.126 -0.278 -1.225 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.231 -2.562 0.510 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.157 -1.764 -3.234 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.264 -4.045 -1.501 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.723 -3.630 -3.348 1.00 0.00 H new ATOM 130 N PHE A 8 -2.760 0.776 0.742 1.00 0.00 N ATOM 131 CA PHE A 8 -1.592 1.040 -0.083 1.00 0.00 C ATOM 132 C PHE A 8 -0.325 0.480 0.565 1.00 0.00 C ATOM 133 O PHE A 8 0.456 -0.212 -0.087 1.00 0.00 O ATOM 134 CB PHE A 8 -1.461 2.560 -0.200 1.00 0.00 C ATOM 135 CG PHE A 8 -0.501 3.020 -1.299 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.897 3.001 -2.599 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.749 3.448 -0.974 1.00 0.00 C ATOM 138 CE1 PHE A 8 -0.006 3.427 -3.619 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.640 3.874 -1.994 1.00 0.00 C ATOM 140 CZ PHE A 8 1.244 3.855 -3.295 1.00 0.00 C ATOM 0 H PHE A 8 -3.217 1.609 1.114 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.710 0.565 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.446 2.985 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.121 2.960 0.755 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.890 2.662 -2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.063 3.464 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.321 3.411 -4.652 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.633 4.213 -1.737 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.922 4.180 -4.071 1.00 0.00 H new ATOM 150 N ARG A 9 -0.160 0.799 1.840 1.00 0.00 N ATOM 151 CA ARG A 9 1.000 0.336 2.583 1.00 0.00 C ATOM 152 C ARG A 9 0.867 -1.156 2.899 1.00 0.00 C ATOM 153 O ARG A 9 1.859 -1.824 3.185 1.00 0.00 O ATOM 154 CB ARG A 9 1.163 1.114 3.890 1.00 0.00 C ATOM 155 CG ARG A 9 2.518 1.822 3.941 1.00 0.00 C ATOM 156 CD ARG A 9 2.346 3.341 3.876 1.00 0.00 C ATOM 157 NE ARG A 9 2.557 3.814 2.489 1.00 0.00 N ATOM 158 CZ ARG A 9 2.903 5.067 2.167 1.00 0.00 C ATOM 159 NH1 ARG A 9 3.079 5.982 3.131 1.00 0.00 N ATOM 160 NH2 ARG A 9 3.072 5.408 0.883 1.00 0.00 N ATOM 0 H ARG A 9 -0.810 1.372 2.378 1.00 0.00 H new ATOM 0 HA ARG A 9 1.880 0.503 1.962 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.362 1.847 3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.072 0.433 4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.040 1.551 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.139 1.487 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.348 3.617 4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.056 3.825 4.546 1.00 0.00 H new ATOM 0 HE ARG A 9 2.431 3.143 1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.949 5.724 4.109 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.343 6.936 2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.937 4.713 0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.336 6.363 0.639 1.00 0.00 H new ATOM 174 N ASP A 10 -0.367 -1.633 2.836 1.00 0.00 N ATOM 175 CA ASP A 10 -0.643 -3.033 3.111 1.00 0.00 C ATOM 176 C ASP A 10 0.075 -3.903 2.077 1.00 0.00 C ATOM 177 O ASP A 10 0.228 -5.107 2.273 1.00 0.00 O ATOM 178 CB ASP A 10 -2.142 -3.329 3.018 1.00 0.00 C ATOM 179 CG ASP A 10 -2.548 -4.745 3.429 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.739 -5.386 4.134 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.659 -5.155 3.027 1.00 0.00 O ATOM 0 H ASP A 10 -1.187 -1.075 2.599 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.294 -3.253 4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.677 -2.617 3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.468 -3.157 1.992 1.00 0.00 H new ATOM 186 N PHE A 11 0.498 -3.258 1.000 1.00 0.00 N ATOM 187 CA PHE A 11 1.197 -3.958 -0.065 1.00 0.00 C ATOM 188 C PHE A 11 2.533 -3.283 -0.379 1.00 0.00 C ATOM 189 O PHE A 11 3.545 -3.957 -0.567 1.00 0.00 O ATOM 190 CB PHE A 11 0.303 -3.893 -1.305 1.00 0.00 C ATOM 191 CG PHE A 11 1.034 -4.191 -2.616 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.424 -5.462 -2.902 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.293 -3.185 -3.493 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.103 -5.738 -4.119 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.972 -3.461 -4.710 1.00 0.00 C ATOM 196 CZ PHE A 11 2.363 -4.733 -4.997 1.00 0.00 C ATOM 0 H PHE A 11 0.370 -2.258 0.842 1.00 0.00 H new ATOM 0 HA PHE A 11 1.401 -4.985 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.515 -4.603 -1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.143 -2.900 -1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.218 -6.261 -2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.983 -2.176 -3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.413 -6.747 -4.347 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.178 -2.662 -5.407 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.880 -4.944 -5.922 1.00 0.00 H new ATOM 206 N ILE A 12 2.496 -1.959 -0.427 1.00 0.00 N ATOM 207 CA ILE A 12 3.690 -1.186 -0.715 1.00 0.00 C ATOM 208 C ILE A 12 4.824 -1.646 0.203 1.00 0.00 C ATOM 209 O ILE A 12 5.969 -1.765 -0.231 1.00 0.00 O ATOM 210 CB ILE A 12 3.394 0.312 -0.623 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.973 0.873 -1.983 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.586 1.072 -0.036 1.00 0.00 C ATOM 213 CD1 ILE A 12 1.563 0.406 -2.355 1.00 0.00 C ATOM 0 H ILE A 12 1.656 -1.402 -0.271 1.00 0.00 H new ATOM 0 HA ILE A 12 4.018 -1.360 -1.740 1.00 0.00 H new ATOM 0 HB ILE A 12 2.554 0.452 0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.004 1.962 -1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.680 0.552 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.349 2.135 0.018 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.800 0.696 0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.459 0.927 -0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.287 0.818 -3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.541 -0.683 -2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.855 0.749 -1.601 1.00 0.00 H new ATOM 225 N LEU A 13 4.467 -1.891 1.455 1.00 0.00 N ATOM 226 CA LEU A 13 5.440 -2.336 2.439 1.00 0.00 C ATOM 227 C LEU A 13 6.252 -3.495 1.857 1.00 0.00 C ATOM 228 O LEU A 13 7.403 -3.703 2.239 1.00 0.00 O ATOM 229 CB LEU A 13 4.749 -2.671 3.762 1.00 0.00 C ATOM 230 CG LEU A 13 4.200 -4.094 3.890 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.758 -4.383 5.326 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.074 -4.340 2.884 1.00 0.00 C ATOM 0 H LEU A 13 3.517 -1.790 1.811 1.00 0.00 H new ATOM 0 HA LEU A 13 6.144 -1.536 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.458 -2.502 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.926 -1.971 3.907 1.00 0.00 H new ATOM 0 HG LEU A 13 5.002 -4.793 3.652 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.372 -5.400 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.610 -4.275 5.998 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.977 -3.680 5.615 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.702 -5.358 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.263 -3.635 3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.454 -4.202 1.872 1.00 0.00 H new