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= -0.14 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.855 4.430 1.778 1.00 0.00 N ATOM 78 CA SER A 5 -2.875 4.563 2.842 1.00 0.00 C ATOM 79 C SER A 5 -2.757 3.247 3.613 1.00 0.00 C ATOM 80 O SER A 5 -1.661 2.707 3.762 1.00 0.00 O ATOM 81 CB SER A 5 -3.245 5.703 3.793 1.00 0.00 C ATOM 82 OG SER A 5 -4.523 5.505 4.391 1.00 0.00 O ATOM 0 HA SER A 5 -1.912 4.800 2.391 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.488 5.784 4.573 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.242 6.646 3.247 1.00 0.00 H new ATOM 0 HG SER A 5 -4.722 6.253 4.992 1.00 0.00 H new ATOM 88 N LYS A 6 -3.899 2.767 4.082 1.00 0.00 N ATOM 89 CA LYS A 6 -3.937 1.525 4.833 1.00 0.00 C ATOM 90 C LYS A 6 -3.716 0.350 3.878 1.00 0.00 C ATOM 91 O LYS A 6 -2.945 -0.562 4.178 1.00 0.00 O ATOM 92 CB LYS A 6 -5.233 1.426 5.640 1.00 0.00 C ATOM 93 CG LYS A 6 -5.074 0.462 6.818 1.00 0.00 C ATOM 94 CD LYS A 6 -4.612 -0.916 6.340 1.00 0.00 C ATOM 95 CE LYS A 6 -5.083 -2.014 7.296 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.290 -1.989 8.546 1.00 0.00 N ATOM 0 H LYS A 6 -4.806 3.217 3.956 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.130 1.498 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.512 2.413 6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.043 1.086 4.994 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.352 0.866 7.528 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.023 0.368 7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.002 -1.108 5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.525 -0.934 6.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.139 -1.876 7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.986 -2.988 6.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.623 -2.740 9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.286 -2.143 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.403 -1.066 9.011 1.00 0.00 H new ATOM 110 N PHE A 7 -4.406 0.408 2.750 1.00 0.00 N ATOM 111 CA PHE A 7 -4.296 -0.639 1.750 1.00 0.00 C ATOM 112 C PHE A 7 -3.025 -0.468 0.914 1.00 0.00 C ATOM 113 O PHE A 7 -2.430 -1.451 0.475 1.00 0.00 O ATOM 114 CB PHE A 7 -5.514 -0.514 0.833 1.00 0.00 C ATOM 115 CG PHE A 7 -5.453 -1.406 -0.409 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.566 -1.128 -1.402 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.286 -2.475 -0.521 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.509 -1.954 -2.555 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.229 -3.301 -1.674 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.343 -3.024 -2.667 1.00 0.00 C ATOM 0 H PHE A 7 -5.045 1.165 2.506 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.252 -1.613 2.237 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.411 -0.761 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.613 0.525 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.905 -0.279 -1.313 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.991 -2.695 0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.804 -1.734 -3.343 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.890 -4.150 -1.762 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.301 -3.652 -3.544 1.00 0.00 H new ATOM 130 N PHE A 8 -2.647 0.787 0.721 1.00 0.00 N ATOM 131 CA PHE A 8 -1.459 1.100 -0.055 1.00 0.00 C ATOM 132 C PHE A 8 -0.202 0.545 0.620 1.00 0.00 C ATOM 133 O PHE A 8 0.615 -0.108 -0.025 1.00 0.00 O ATOM 134 CB PHE A 8 -1.356 2.625 -0.120 1.00 0.00 C ATOM 135 CG PHE A 8 -0.316 3.137 -1.119 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.578 3.097 -2.452 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.870 3.632 -0.673 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.387 3.571 -3.380 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.834 4.107 -1.600 1.00 0.00 C ATOM 140 CZ PHE A 8 1.573 4.066 -2.934 1.00 0.00 C ATOM 0 H PHE A 8 -3.142 1.599 1.089 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.534 0.654 -1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.331 3.034 -0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.110 3.005 0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.520 2.705 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.078 3.664 0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.179 3.538 -4.439 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.775 4.501 -1.246 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.307 4.426 -3.639 1.00 0.00 H new ATOM 150 N ARG A 9 -0.090 0.826 1.910 1.00 0.00 N ATOM 151 CA ARG A 9 1.053 0.363 2.679 1.00 0.00 C ATOM 152 C ARG A 9 0.902 -1.124 3.010 1.00 0.00 C ATOM 153 O ARG A 9 1.884 -1.796 3.321 1.00 0.00 O ATOM 154 CB ARG A 9 1.198 1.155 3.980 1.00 0.00 C ATOM 155 CG ARG A 9 2.417 2.078 3.925 1.00 0.00 C ATOM 156 CD ARG A 9 1.991 3.544 3.818 1.00 0.00 C ATOM 157 NE ARG A 9 2.705 4.199 2.700 1.00 0.00 N ATOM 158 CZ ARG A 9 3.970 4.637 2.771 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.665 4.495 3.908 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.537 5.220 1.706 1.00 0.00 N ATOM 0 H ARG A 9 -0.771 1.368 2.442 1.00 0.00 H new ATOM 0 HA ARG A 9 1.945 0.516 2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.298 1.745 4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.295 0.467 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.025 1.937 4.818 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.040 1.813 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.914 3.608 3.660 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.207 4.063 4.752 1.00 0.00 H new ATOM 0 HE ARG A 9 2.204 4.325 1.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.231 4.054 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.628 4.828 3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.006 5.330 0.842 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.499 5.554 1.759 1.00 0.00 H new ATOM 174 N ASP A 10 -0.334 -1.593 2.932 1.00 0.00 N ATOM 175 CA ASP A 10 -0.625 -2.987 3.219 1.00 0.00 C ATOM 176 C ASP A 10 0.045 -3.871 2.165 1.00 0.00 C ATOM 177 O ASP A 10 0.185 -5.077 2.359 1.00 0.00 O ATOM 178 CB ASP A 10 -2.131 -3.256 3.173 1.00 0.00 C ATOM 179 CG ASP A 10 -2.527 -4.732 3.246 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.873 -5.457 4.027 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.473 -5.102 2.518 1.00 0.00 O ATOM 0 H ASP A 10 -1.146 -1.032 2.674 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.248 -3.211 4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.605 -2.727 4.000 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.532 -2.833 2.252 1.00 0.00 H new ATOM 186 N PHE A 11 0.442 -3.236 1.072 1.00 0.00 N ATOM 187 CA PHE A 11 1.093 -3.950 -0.014 1.00 0.00 C ATOM 188 C PHE A 11 2.413 -3.277 -0.397 1.00 0.00 C ATOM 189 O PHE A 11 3.420 -3.952 -0.607 1.00 0.00 O ATOM 190 CB PHE A 11 0.145 -3.904 -1.212 1.00 0.00 C ATOM 191 CG PHE A 11 0.828 -4.161 -2.557 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.021 -5.435 -2.990 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.243 -3.114 -3.319 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.656 -5.673 -4.238 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.877 -3.352 -4.568 1.00 0.00 C ATOM 196 CZ PHE A 11 2.070 -4.627 -5.001 1.00 0.00 C ATOM 0 H PHE A 11 0.326 -2.235 0.915 1.00 0.00 H new ATOM 0 HA PHE A 11 1.312 -4.973 0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.642 -4.645 -1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.338 -2.928 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.691 -6.267 -2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.091 -2.102 -2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.810 -6.685 -4.581 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.206 -2.520 -5.174 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.552 -4.808 -5.950 1.00 0.00 H new ATOM 206 N ILE A 12 2.366 -1.955 -0.476 1.00 0.00 N ATOM 207 CA ILE A 12 3.545 -1.185 -0.830 1.00 0.00 C ATOM 208 C ILE A 12 4.727 -1.645 0.026 1.00 0.00 C ATOM 209 O ILE A 12 5.851 -1.748 -0.464 1.00 0.00 O ATOM 210 CB ILE A 12 3.257 0.314 -0.725 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.354 0.780 -1.869 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.557 1.119 -0.656 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.152 0.953 -3.162 1.00 0.00 C ATOM 0 H ILE A 12 1.530 -1.398 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 12 3.817 -1.363 -1.871 1.00 0.00 H new ATOM 0 HB ILE A 12 2.718 0.494 0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.555 0.055 -2.025 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.880 1.724 -1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.324 2.181 -0.582 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.129 0.811 0.219 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.145 0.939 -1.556 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.486 1.285 -3.959 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.935 1.696 -3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.605 0.001 -3.440 1.00 0.00 H new ATOM 225 N LEU A 13 4.432 -1.910 1.291 1.00 0.00 N ATOM 226 CA LEU A 13 5.456 -2.357 2.220 1.00 0.00 C ATOM 227 C LEU A 13 6.249 -3.501 1.587 1.00 0.00 C ATOM 228 O LEU A 13 7.424 -3.693 1.895 1.00 0.00 O ATOM 229 CB LEU A 13 4.834 -2.714 3.572 1.00 0.00 C ATOM 230 CG LEU A 13 4.282 -4.135 3.702 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.938 -4.458 5.157 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.089 -4.347 2.769 1.00 0.00 C ATOM 0 H LEU A 13 3.499 -1.824 1.694 1.00 0.00 H new ATOM 0 HA LEU A 13 6.163 -1.553 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.587 -2.566 4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.026 -2.011 3.774 1.00 0.00 H new ATOM 0 HG LEU A 13 5.059 -4.834 3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.548 -5.474 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.835 -4.374 5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.186 -3.757 5.517 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.716 -5.365 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.299 -3.641 3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.401 -4.187 1.737 1.00 0.00 H new