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=-0.00452 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.877 4.420 1.862 1.00 0.00 N ATOM 78 CA SER A 5 -2.857 4.485 2.895 1.00 0.00 C ATOM 79 C SER A 5 -2.715 3.123 3.578 1.00 0.00 C ATOM 80 O SER A 5 -1.634 2.536 3.582 1.00 0.00 O ATOM 81 CB SER A 5 -3.189 5.564 3.929 1.00 0.00 C ATOM 82 OG SER A 5 -2.858 5.154 5.253 1.00 0.00 O ATOM 0 HA SER A 5 -1.910 4.749 2.424 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.647 6.478 3.686 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.252 5.801 3.878 1.00 0.00 H new ATOM 0 HG SER A 5 -3.083 5.870 5.883 1.00 0.00 H new ATOM 88 N LYS A 6 -3.824 2.659 4.137 1.00 0.00 N ATOM 89 CA LYS A 6 -3.836 1.376 4.821 1.00 0.00 C ATOM 90 C LYS A 6 -3.672 0.254 3.794 1.00 0.00 C ATOM 91 O LYS A 6 -2.895 -0.675 4.004 1.00 0.00 O ATOM 92 CB LYS A 6 -5.092 1.241 5.684 1.00 0.00 C ATOM 93 CG LYS A 6 -4.739 0.771 7.097 1.00 0.00 C ATOM 94 CD LYS A 6 -4.039 -0.589 7.062 1.00 0.00 C ATOM 95 CE LYS A 6 -5.045 -1.728 7.240 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.183 -2.078 8.671 1.00 0.00 N ATOM 0 H LYS A 6 -4.719 3.148 4.130 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.994 1.304 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.608 2.200 5.734 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.780 0.533 5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.092 1.505 7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.645 0.702 7.699 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.514 -0.708 6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.288 -0.636 7.850 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.013 -1.432 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.718 -2.601 6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.869 -2.853 8.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.261 -2.380 9.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.516 -1.247 9.201 1.00 0.00 H new ATOM 110 N PHE A 7 -4.417 0.379 2.705 1.00 0.00 N ATOM 111 CA PHE A 7 -4.364 -0.614 1.645 1.00 0.00 C ATOM 112 C PHE A 7 -3.118 -0.423 0.777 1.00 0.00 C ATOM 113 O PHE A 7 -2.627 -1.375 0.172 1.00 0.00 O ATOM 114 CB PHE A 7 -5.609 -0.409 0.778 1.00 0.00 C ATOM 115 CG PHE A 7 -5.581 -1.181 -0.542 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.724 -0.809 -1.530 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.415 -2.241 -0.728 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.698 -1.525 -2.755 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.389 -2.957 -1.953 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.532 -2.585 -2.941 1.00 0.00 C ATOM 0 H PHE A 7 -5.060 1.152 2.534 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.326 -1.615 2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.489 -0.712 1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.719 0.654 0.563 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.063 0.032 -1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.096 -2.537 0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.017 -1.229 -3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.050 -3.798 -2.101 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.513 -3.130 -3.873 1.00 0.00 H new ATOM 130 N PHE A 8 -2.640 0.813 0.746 1.00 0.00 N ATOM 131 CA PHE A 8 -1.460 1.140 -0.037 1.00 0.00 C ATOM 132 C PHE A 8 -0.195 0.589 0.623 1.00 0.00 C ATOM 133 O PHE A 8 0.622 -0.055 -0.034 1.00 0.00 O ATOM 134 CB PHE A 8 -1.370 2.666 -0.092 1.00 0.00 C ATOM 135 CG PHE A 8 -0.411 3.194 -1.161 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.795 3.220 -2.465 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.825 3.637 -0.807 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.095 3.709 -3.458 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.715 4.127 -1.799 1.00 0.00 C ATOM 140 CZ PHE A 8 1.331 4.153 -3.104 1.00 0.00 C ATOM 0 H PHE A 8 -3.049 1.600 1.250 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.539 0.701 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.364 3.072 -0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.051 3.036 0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.777 2.869 -2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.130 3.616 0.229 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.210 3.728 -4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.697 4.479 -1.518 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.007 4.526 -3.859 1.00 0.00 H new ATOM 150 N ARG A 9 -0.072 0.862 1.913 1.00 0.00 N ATOM 151 CA ARG A 9 1.080 0.402 2.670 1.00 0.00 C ATOM 152 C ARG A 9 0.926 -1.079 3.024 1.00 0.00 C ATOM 153 O ARG A 9 1.909 -1.754 3.327 1.00 0.00 O ATOM 154 CB ARG A 9 1.254 1.211 3.956 1.00 0.00 C ATOM 155 CG ARG A 9 2.543 2.034 3.918 1.00 0.00 C ATOM 156 CD ARG A 9 2.574 2.946 2.689 1.00 0.00 C ATOM 157 NE ARG A 9 2.252 4.335 3.082 1.00 0.00 N ATOM 158 CZ ARG A 9 3.028 5.093 3.867 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.177 4.600 4.350 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.656 6.344 4.172 1.00 0.00 N ATOM 0 H ARG A 9 -0.752 1.397 2.454 1.00 0.00 H new ATOM 0 HA ARG A 9 1.963 0.540 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.399 1.874 4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.274 0.538 4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.622 2.635 4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.405 1.367 3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.559 2.910 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.858 2.594 1.946 1.00 0.00 H new ATOM 0 HE ARG A 9 1.384 4.741 2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.460 3.648 4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.768 5.177 4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.781 6.719 3.806 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.248 6.921 4.770 1.00 0.00 H new ATOM 174 N ASP A 10 -0.315 -1.541 2.972 1.00 0.00 N ATOM 175 CA ASP A 10 -0.610 -2.929 3.282 1.00 0.00 C ATOM 176 C ASP A 10 0.039 -3.832 2.232 1.00 0.00 C ATOM 177 O ASP A 10 0.173 -5.037 2.441 1.00 0.00 O ATOM 178 CB ASP A 10 -2.117 -3.189 3.263 1.00 0.00 C ATOM 179 CG ASP A 10 -2.791 -3.195 4.638 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.040 -3.163 5.637 1.00 0.00 O ATOM 181 OD2 ASP A 10 -4.039 -3.230 4.658 1.00 0.00 O ATOM 0 H ASP A 10 -1.127 -0.978 2.720 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.220 -3.142 4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.594 -2.428 2.645 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.298 -4.150 2.782 1.00 0.00 H new ATOM 186 N PHE A 11 0.425 -3.215 1.124 1.00 0.00 N ATOM 187 CA PHE A 11 1.056 -3.947 0.041 1.00 0.00 C ATOM 188 C PHE A 11 2.377 -3.292 -0.368 1.00 0.00 C ATOM 189 O PHE A 11 3.375 -3.978 -0.580 1.00 0.00 O ATOM 190 CB PHE A 11 0.092 -3.909 -1.147 1.00 0.00 C ATOM 191 CG PHE A 11 0.766 -4.128 -2.503 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.023 -5.391 -2.938 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.107 -3.061 -3.273 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.649 -5.594 -4.197 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.733 -3.264 -4.532 1.00 0.00 C ATOM 196 CZ PHE A 11 1.990 -4.526 -4.966 1.00 0.00 C ATOM 0 H PHE A 11 0.312 -2.216 0.954 1.00 0.00 H new ATOM 0 HA PHE A 11 1.271 -4.968 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.673 -4.673 -1.006 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.418 -2.945 -1.158 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.751 -6.239 -2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.902 -2.059 -2.928 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.854 -6.596 -4.543 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.004 -2.416 -5.144 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.466 -4.681 -5.923 1.00 0.00 H new ATOM 206 N ILE A 12 2.340 -1.971 -0.467 1.00 0.00 N ATOM 207 CA ILE A 12 3.520 -1.215 -0.847 1.00 0.00 C ATOM 208 C ILE A 12 4.708 -1.673 0.003 1.00 0.00 C ATOM 209 O ILE A 12 5.824 -1.796 -0.500 1.00 0.00 O ATOM 210 CB ILE A 12 3.245 0.287 -0.760 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.304 0.738 -1.879 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.551 1.084 -0.755 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.087 1.104 -3.140 1.00 0.00 C ATOM 0 H ILE A 12 1.510 -1.405 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 12 3.778 -1.408 -1.888 1.00 0.00 H new ATOM 0 HB ILE A 12 2.741 0.487 0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.595 -0.058 -2.105 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.723 1.598 -1.546 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.327 2.149 -0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.154 0.789 0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.104 0.883 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.394 1.421 -3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.778 1.917 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.648 0.235 -3.485 1.00 0.00 H new ATOM 225 N LEU A 13 4.428 -1.913 1.275 1.00 0.00 N ATOM 226 CA LEU A 13 5.459 -2.353 2.199 1.00 0.00 C ATOM 227 C LEU A 13 6.232 -3.517 1.575 1.00 0.00 C ATOM 228 O LEU A 13 7.409 -3.716 1.871 1.00 0.00 O ATOM 229 CB LEU A 13 4.851 -2.680 3.564 1.00 0.00 C ATOM 230 CG LEU A 13 4.290 -4.095 3.728 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.958 -4.387 5.193 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.085 -4.316 2.811 1.00 0.00 C ATOM 0 H LEU A 13 3.501 -1.811 1.688 1.00 0.00 H new ATOM 0 HA LEU A 13 6.177 -1.553 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.614 -2.523 4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.050 -1.968 3.763 1.00 0.00 H new ATOM 0 HG LEU A 13 5.059 -4.805 3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.561 -5.398 5.282 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.862 -4.298 5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.214 -3.673 5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.705 -5.329 2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.303 -3.599 3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.388 -4.178 1.773 1.00 0.00 H new