USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 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+ 163:sc= 0.291 (180deg=0.0966) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.888 4.423 1.860 1.00 0.00 N ATOM 78 CA SER A 5 -2.852 4.481 2.876 1.00 0.00 C ATOM 79 C SER A 5 -2.715 3.121 3.561 1.00 0.00 C ATOM 80 O SER A 5 -1.640 2.523 3.552 1.00 0.00 O ATOM 81 CB SER A 5 -3.154 5.569 3.909 1.00 0.00 C ATOM 82 OG SER A 5 -2.602 5.259 5.186 1.00 0.00 O ATOM 0 HA SER A 5 -1.909 4.732 2.390 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.752 6.521 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.233 5.693 4.001 1.00 0.00 H new ATOM 0 HG SER A 5 -2.815 5.978 5.817 1.00 0.00 H new ATOM 88 N LYS A 6 -3.817 2.671 4.140 1.00 0.00 N ATOM 89 CA LYS A 6 -3.834 1.393 4.830 1.00 0.00 C ATOM 90 C LYS A 6 -3.677 0.265 3.807 1.00 0.00 C ATOM 91 O LYS A 6 -2.902 -0.668 4.019 1.00 0.00 O ATOM 92 CB LYS A 6 -5.088 1.266 5.696 1.00 0.00 C ATOM 93 CG LYS A 6 -4.749 0.682 7.070 1.00 0.00 C ATOM 94 CD LYS A 6 -4.251 -0.759 6.945 1.00 0.00 C ATOM 95 CE LYS A 6 -5.417 -1.724 6.719 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.082 -3.071 7.235 1.00 0.00 N ATOM 0 H LYS A 6 -4.707 3.170 4.146 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.992 1.321 5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.551 2.245 5.817 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.817 0.628 5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.986 1.294 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.631 0.712 7.710 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.547 -0.834 6.117 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.711 -1.041 7.849 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.310 -1.348 7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.648 -1.782 5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.953 -3.628 7.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.444 -3.550 6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.613 -2.982 8.159 1.00 0.00 H new ATOM 110 N PHE A 7 -4.424 0.387 2.719 1.00 0.00 N ATOM 111 CA PHE A 7 -4.378 -0.610 1.664 1.00 0.00 C ATOM 112 C PHE A 7 -3.135 -0.426 0.790 1.00 0.00 C ATOM 113 O PHE A 7 -2.649 -1.381 0.187 1.00 0.00 O ATOM 114 CB PHE A 7 -5.627 -0.408 0.803 1.00 0.00 C ATOM 115 CG PHE A 7 -5.606 -1.187 -0.513 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.754 -0.821 -1.508 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.443 -2.245 -0.690 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.736 -1.544 -2.730 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.425 -2.968 -1.912 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.572 -2.603 -2.906 1.00 0.00 C ATOM 0 H PHE A 7 -5.065 1.162 2.546 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.340 -1.609 2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.504 -0.707 1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.737 0.654 0.583 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.091 0.020 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.121 -2.535 0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.059 -1.253 -3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.089 -3.808 -2.052 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.558 -3.154 -3.835 1.00 0.00 H new ATOM 130 N PHE A 8 -2.657 0.810 0.749 1.00 0.00 N ATOM 131 CA PHE A 8 -1.481 1.131 -0.040 1.00 0.00 C ATOM 132 C PHE A 8 -0.213 0.582 0.616 1.00 0.00 C ATOM 133 O PHE A 8 0.600 -0.066 -0.042 1.00 0.00 O ATOM 134 CB PHE A 8 -1.389 2.657 -0.104 1.00 0.00 C ATOM 135 CG PHE A 8 -0.441 3.178 -1.187 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.853 3.228 -2.482 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.810 3.592 -0.854 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.025 3.713 -3.487 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.689 4.076 -1.859 1.00 0.00 C ATOM 140 CZ PHE A 8 1.278 4.126 -3.154 1.00 0.00 C ATOM 0 H PHE A 8 -3.064 1.600 1.250 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.565 0.686 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.385 3.064 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.059 3.032 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.847 2.899 -2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.136 3.553 0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.302 3.754 -4.516 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.683 4.404 -1.595 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.946 4.494 -3.919 1.00 0.00 H new ATOM 150 N ARG A 9 -0.084 0.861 1.905 1.00 0.00 N ATOM 151 CA ARG A 9 1.072 0.403 2.657 1.00 0.00 C ATOM 152 C ARG A 9 0.923 -1.079 3.009 1.00 0.00 C ATOM 153 O ARG A 9 1.908 -1.751 3.311 1.00 0.00 O ATOM 154 CB ARG A 9 1.246 1.211 3.945 1.00 0.00 C ATOM 155 CG ARG A 9 2.545 2.018 3.915 1.00 0.00 C ATOM 156 CD ARG A 9 2.261 3.511 3.750 1.00 0.00 C ATOM 157 NE ARG A 9 2.692 3.964 2.409 1.00 0.00 N ATOM 158 CZ ARG A 9 3.965 3.966 1.990 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.939 3.539 2.806 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.264 4.395 0.757 1.00 0.00 N ATOM 0 H ARG A 9 -0.761 1.398 2.447 1.00 0.00 H new ATOM 0 HA ARG A 9 1.953 0.544 2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.398 1.884 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.251 0.538 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.102 1.850 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.173 1.671 3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.196 3.704 3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.786 4.077 4.520 1.00 0.00 H new ATOM 0 HE ARG A 9 1.976 4.295 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.711 3.213 3.745 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.908 3.540 2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.523 4.720 0.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.233 4.396 0.438 1.00 0.00 H new ATOM 174 N ASP A 10 -0.317 -1.545 2.958 1.00 0.00 N ATOM 175 CA ASP A 10 -0.607 -2.934 3.268 1.00 0.00 C ATOM 176 C ASP A 10 0.046 -3.834 2.217 1.00 0.00 C ATOM 177 O ASP A 10 0.184 -5.038 2.423 1.00 0.00 O ATOM 178 CB ASP A 10 -2.114 -3.200 3.248 1.00 0.00 C ATOM 179 CG ASP A 10 -2.769 -3.310 4.627 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.158 -3.972 5.493 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.866 -2.731 4.782 1.00 0.00 O ATOM 0 H ASP A 10 -1.132 -0.985 2.707 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.217 -3.146 4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.602 -2.399 2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.298 -4.124 2.700 1.00 0.00 H new ATOM 186 N PHE A 11 0.430 -3.214 1.110 1.00 0.00 N ATOM 187 CA PHE A 11 1.065 -3.943 0.026 1.00 0.00 C ATOM 188 C PHE A 11 2.392 -3.294 -0.368 1.00 0.00 C ATOM 189 O PHE A 11 3.389 -3.985 -0.572 1.00 0.00 O ATOM 190 CB PHE A 11 0.109 -3.889 -1.169 1.00 0.00 C ATOM 191 CG PHE A 11 0.779 -4.177 -2.514 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.110 -5.452 -2.850 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.042 -3.156 -3.374 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.731 -5.719 -4.099 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.663 -3.424 -4.623 1.00 0.00 C ATOM 196 CZ PHE A 11 1.995 -4.699 -4.959 1.00 0.00 C ATOM 0 H PHE A 11 0.313 -2.215 0.941 1.00 0.00 H new ATOM 0 HA PHE A 11 1.271 -4.967 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.693 -4.610 -1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.352 -2.902 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.901 -6.262 -2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.779 -2.143 -3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.994 -6.732 -4.366 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.872 -2.614 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.468 -4.902 -5.908 1.00 0.00 H new ATOM 206 N ILE A 12 2.363 -1.973 -0.465 1.00 0.00 N ATOM 207 CA ILE A 12 3.552 -1.223 -0.831 1.00 0.00 C ATOM 208 C ILE A 12 4.730 -1.689 0.029 1.00 0.00 C ATOM 209 O ILE A 12 5.845 -1.835 -0.468 1.00 0.00 O ATOM 210 CB ILE A 12 3.284 0.282 -0.743 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.425 0.755 -1.917 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.594 1.066 -0.639 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.225 0.746 -3.221 1.00 0.00 C ATOM 0 H ILE A 12 1.534 -1.403 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 12 3.819 -1.416 -1.870 1.00 0.00 H new ATOM 0 HB ILE A 12 2.719 0.476 0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.553 0.109 -2.017 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.056 1.761 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.376 2.132 -0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.135 0.754 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.206 0.871 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.591 1.087 -4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.083 1.411 -3.126 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.572 -0.266 -3.428 1.00 0.00 H new ATOM 225 N LEU A 13 4.439 -1.910 1.302 1.00 0.00 N ATOM 226 CA LEU A 13 5.459 -2.357 2.234 1.00 0.00 C ATOM 227 C LEU A 13 6.218 -3.539 1.626 1.00 0.00 C ATOM 228 O LEU A 13 7.386 -3.761 1.944 1.00 0.00 O ATOM 229 CB LEU A 13 4.841 -2.661 3.601 1.00 0.00 C ATOM 230 CG LEU A 13 4.272 -4.070 3.780 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.911 -4.333 5.244 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.083 -4.304 2.846 1.00 0.00 C ATOM 0 H LEU A 13 3.512 -1.788 1.710 1.00 0.00 H new ATOM 0 HA LEU A 13 6.188 -1.565 2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.600 -2.497 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.043 -1.942 3.785 1.00 0.00 H new ATOM 0 HG LEU A 13 5.044 -4.788 3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.509 -5.341 5.344 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.804 -4.235 5.862 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.163 -3.610 5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.698 -5.313 2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.299 -3.580 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.404 -4.186 1.811 1.00 0.00 H new