USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 156:sc= -0.0156 (180deg=-0.155) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc=-0.00727 X(o=-0.0073,f=-0.0018) USER MOD Single : A 13 SER OG : rot -82:sc= 0.52 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.703 -1.435 -1.235 1.00 0.00 N ATOM 72 CA LEU A 4 7.502 -0.955 -1.979 1.00 0.00 C ATOM 73 C LEU A 4 6.241 -1.613 -1.416 1.00 0.00 C ATOM 74 O LEU A 4 5.153 -1.421 -1.919 1.00 0.00 O ATOM 75 CB LEU A 4 7.727 -1.385 -3.429 1.00 0.00 C ATOM 76 CG LEU A 4 9.179 -1.114 -3.828 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.940 -2.436 -3.911 1.00 0.00 C ATOM 78 CD2 LEU A 4 9.213 -0.421 -5.190 1.00 0.00 C ATOM 0 HA LEU A 4 7.369 0.123 -1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.500 -2.445 -3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.051 -0.841 -4.089 1.00 0.00 H new ATOM 0 HG LEU A 4 9.646 -0.472 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.974 -2.243 -4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.917 -2.931 -2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.473 -3.079 -4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.247 -0.228 -5.474 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.745 -1.063 -5.937 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.671 0.523 -5.132 1.00 0.00 H new ATOM 90 N PHE A 5 6.381 -2.388 -0.376 1.00 0.00 N ATOM 91 CA PHE A 5 5.198 -3.057 0.220 1.00 0.00 C ATOM 92 C PHE A 5 4.261 -2.017 0.830 1.00 0.00 C ATOM 93 O PHE A 5 3.077 -2.239 0.984 1.00 0.00 O ATOM 94 CB PHE A 5 5.782 -3.968 1.293 1.00 0.00 C ATOM 95 CG PHE A 5 6.204 -5.275 0.664 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.988 -5.272 -0.497 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.813 -6.488 1.242 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.378 -6.484 -1.080 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.204 -7.699 0.658 1.00 0.00 C ATOM 100 CZ PHE A 5 6.986 -7.697 -0.502 1.00 0.00 C ATOM 0 H PHE A 5 7.269 -2.585 0.086 1.00 0.00 H new ATOM 0 HA PHE A 5 4.609 -3.612 -0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.637 -3.487 1.768 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.043 -4.149 2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.291 -4.336 -0.942 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.210 -6.490 2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.981 -6.483 -1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.902 -8.635 1.103 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.287 -8.632 -0.952 1.00 0.00 H new ATOM 110 N LYS A 6 4.790 -0.878 1.161 1.00 0.00 N ATOM 111 CA LYS A 6 3.947 0.203 1.753 1.00 0.00 C ATOM 112 C LYS A 6 2.923 0.687 0.729 1.00 0.00 C ATOM 113 O LYS A 6 2.020 1.437 1.042 1.00 0.00 O ATOM 114 CB LYS A 6 4.926 1.325 2.105 1.00 0.00 C ATOM 115 CG LYS A 6 5.856 1.586 0.917 1.00 0.00 C ATOM 116 CD LYS A 6 5.847 3.077 0.571 1.00 0.00 C ATOM 117 CE LYS A 6 5.021 3.302 -0.698 1.00 0.00 C ATOM 118 NZ LYS A 6 6.012 3.702 -1.736 1.00 0.00 N ATOM 0 H LYS A 6 5.776 -0.643 1.048 1.00 0.00 H new ATOM 0 HA LYS A 6 3.390 -0.137 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.379 2.233 2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.510 1.050 2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.869 1.265 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.534 1.001 0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.427 3.650 1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.866 3.433 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.489 2.396 -0.988 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.271 4.078 -0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.633 3.484 -2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.197 4.723 -1.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.899 3.178 -1.590 1.00 0.00 H new ATOM 132 N LYS A 7 3.054 0.256 -0.490 1.00 0.00 N ATOM 133 CA LYS A 7 2.087 0.679 -1.539 1.00 0.00 C ATOM 134 C LYS A 7 0.976 -0.363 -1.669 1.00 0.00 C ATOM 135 O LYS A 7 0.001 -0.164 -2.368 1.00 0.00 O ATOM 136 CB LYS A 7 2.912 0.759 -2.824 1.00 0.00 C ATOM 137 CG LYS A 7 2.479 1.981 -3.634 1.00 0.00 C ATOM 138 CD LYS A 7 2.709 3.251 -2.812 1.00 0.00 C ATOM 139 CE LYS A 7 1.458 4.131 -2.869 1.00 0.00 C ATOM 140 NZ LYS A 7 1.553 4.853 -4.169 1.00 0.00 N ATOM 0 H LYS A 7 3.791 -0.373 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 7 1.606 1.630 -1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.973 0.826 -2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.776 -0.148 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.044 2.031 -4.565 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.426 1.896 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.937 2.991 -1.778 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.569 3.797 -3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.550 3.530 -2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.427 4.828 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.729 5.477 -4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.423 5.422 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.573 4.164 -4.948 1.00 0.00 H new ATOM 154 N ILE A 8 1.115 -1.473 -0.998 1.00 0.00 N ATOM 155 CA ILE A 8 0.068 -2.533 -1.074 1.00 0.00 C ATOM 156 C ILE A 8 -1.042 -2.249 -0.064 1.00 0.00 C ATOM 157 O ILE A 8 -2.213 -2.398 -0.345 1.00 0.00 O ATOM 158 CB ILE A 8 0.802 -3.843 -0.741 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.391 -4.439 -2.024 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.170 -4.855 -0.122 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.009 -5.805 -1.718 1.00 0.00 C ATOM 0 H ILE A 8 1.910 -1.693 -0.399 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.409 -2.580 -2.053 1.00 0.00 H new ATOM 0 HB ILE A 8 1.598 -3.627 -0.029 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.613 -4.542 -2.780 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.147 -3.770 -2.434 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.363 -5.777 0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.592 -4.441 0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.973 -5.067 -0.828 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.428 -6.228 -2.631 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.799 -5.689 -0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.241 -6.473 -1.328 1.00 0.00 H new ATOM 173 N LYS A 9 -0.670 -1.844 1.109 1.00 0.00 N ATOM 174 CA LYS A 9 -1.687 -1.549 2.158 1.00 0.00 C ATOM 175 C LYS A 9 -2.637 -0.460 1.673 1.00 0.00 C ATOM 176 O LYS A 9 -3.805 -0.435 2.005 1.00 0.00 O ATOM 177 CB LYS A 9 -0.886 -1.066 3.368 1.00 0.00 C ATOM 178 CG LYS A 9 -0.067 0.164 2.976 1.00 0.00 C ATOM 179 CD LYS A 9 -0.955 1.407 3.047 1.00 0.00 C ATOM 180 CE LYS A 9 -0.455 2.332 4.160 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.900 3.695 3.759 1.00 0.00 N ATOM 0 H LYS A 9 0.299 -1.702 1.394 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.297 -2.420 2.399 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.559 -0.822 4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.226 -1.858 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.787 0.275 3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.331 0.044 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.942 1.931 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.988 1.118 3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.873 2.049 5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.630 2.283 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.593 4.385 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.481 3.941 2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.937 3.713 3.683 1.00 0.00 H new ATOM 195 N PHE A 10 -2.131 0.438 0.888 1.00 0.00 N ATOM 196 CA PHE A 10 -2.981 1.545 0.362 1.00 0.00 C ATOM 197 C PHE A 10 -3.920 1.007 -0.713 1.00 0.00 C ATOM 198 O PHE A 10 -4.939 1.592 -1.026 1.00 0.00 O ATOM 199 CB PHE A 10 -1.987 2.547 -0.227 1.00 0.00 C ATOM 200 CG PHE A 10 -2.723 3.620 -0.992 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.609 4.477 -0.327 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.513 3.761 -2.368 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.285 5.474 -1.041 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.189 4.757 -3.081 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.074 5.616 -2.418 1.00 0.00 C ATOM 0 H PHE A 10 -1.158 0.458 0.582 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.608 2.002 1.127 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.398 2.998 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.289 2.033 -0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.771 4.369 0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.829 3.101 -2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.970 6.134 -0.529 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.028 4.863 -4.144 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.593 6.387 -2.968 1.00 0.00 H new ATOM 215 N LEU A 11 -3.578 -0.113 -1.269 1.00 0.00 N ATOM 216 CA LEU A 11 -4.436 -0.719 -2.328 1.00 0.00 C ATOM 217 C LEU A 11 -5.597 -1.482 -1.701 1.00 0.00 C ATOM 218 O LEU A 11 -6.508 -1.916 -2.378 1.00 0.00 O ATOM 219 CB LEU A 11 -3.519 -1.675 -3.085 1.00 0.00 C ATOM 220 CG LEU A 11 -3.191 -1.069 -4.444 1.00 0.00 C ATOM 221 CD1 LEU A 11 -2.386 -2.072 -5.273 1.00 0.00 C ATOM 222 CD2 LEU A 11 -4.494 -0.730 -5.175 1.00 0.00 C ATOM 0 H LEU A 11 -2.737 -0.642 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.870 0.036 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.604 -1.848 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.004 -2.643 -3.211 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.603 -0.162 -4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.152 -1.637 -6.245 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.460 -2.314 -4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.971 -2.981 -5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.263 -0.296 -6.148 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.081 -1.638 -5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.066 -0.014 -4.585 1.00 0.00 H new ATOM 234 N HIS A 12 -5.572 -1.644 -0.415 1.00 0.00 N ATOM 235 CA HIS A 12 -6.675 -2.377 0.261 1.00 0.00 C ATOM 236 C HIS A 12 -7.633 -1.389 0.914 1.00 0.00 C ATOM 237 O HIS A 12 -8.829 -1.585 0.944 1.00 0.00 O ATOM 238 CB HIS A 12 -5.987 -3.245 1.311 1.00 0.00 C ATOM 239 CG HIS A 12 -5.956 -4.670 0.834 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.308 -5.732 1.654 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.620 -5.225 -0.375 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.178 -6.860 0.933 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.761 -6.608 -0.311 1.00 0.00 N ATOM 0 H HIS A 12 -4.835 -1.301 0.202 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.265 -2.977 -0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.973 -2.887 1.488 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.519 -3.178 2.260 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.295 -4.672 -1.244 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.385 -7.849 1.313 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.584 -7.284 -1.054 1.00 0.00 H new ATOM 251 N SER A 13 -7.109 -0.321 1.425 1.00 0.00 N ATOM 252 CA SER A 13 -7.973 0.703 2.076 1.00 0.00 C ATOM 253 C SER A 13 -8.567 1.629 1.015 1.00 0.00 C ATOM 254 O SER A 13 -9.478 2.388 1.274 1.00 0.00 O ATOM 255 CB SER A 13 -7.040 1.473 3.011 1.00 0.00 C ATOM 256 OG SER A 13 -5.700 1.332 2.558 1.00 0.00 O ATOM 0 H SER A 13 -6.112 -0.106 1.423 1.00 0.00 H new ATOM 0 HA SER A 13 -8.810 0.263 2.618 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.319 2.526 3.035 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.134 1.095 4.029 1.00 0.00 H new ATOM 0 HG SER A 13 -5.334 0.481 2.879 1.00 0.00 H new ATOM 262 N ALA A 14 -8.055 1.560 -0.180 1.00 0.00 N ATOM 263 CA ALA A 14 -8.585 2.422 -1.273 1.00 0.00 C ATOM 264 C ALA A 14 -10.023 2.034 -1.605 1.00 0.00 C ATOM 265 O ALA A 14 -10.939 2.826 -1.505 1.00 0.00 O ATOM 266 CB ALA A 14 -7.671 2.150 -2.469 1.00 0.00 C ATOM 0 H ALA A 14 -7.290 0.942 -0.449 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.596 3.476 -0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.996 2.750 -3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.645 2.413 -2.210 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.719 1.093 -2.731 1.00 0.00 H new