USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00307) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0416) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.790 -11.629 4.062 1.00 0.00 N ATOM 82 CA CYS A 7 6.744 -11.008 4.860 1.00 0.00 C ATOM 83 C CYS A 7 6.856 -9.487 4.776 1.00 0.00 C ATOM 84 O CYS A 7 5.908 -8.824 4.367 1.00 0.00 O ATOM 85 CB CYS A 7 6.869 -11.466 6.316 1.00 0.00 C ATOM 86 SG CYS A 7 5.806 -10.578 7.492 1.00 0.00 S ATOM 0 HA CYS A 7 5.770 -11.309 4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.635 -12.529 6.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.907 -11.352 6.629 1.00 0.00 H new ATOM 0 HG CYS A 7 5.994 -11.050 8.689 1.00 0.00 H new ATOM 91 N VAL A 8 8.014 -8.948 5.178 1.00 0.00 N ATOM 92 CA VAL A 8 8.261 -7.518 5.288 1.00 0.00 C ATOM 93 C VAL A 8 8.121 -6.846 3.920 1.00 0.00 C ATOM 94 O VAL A 8 7.336 -5.912 3.772 1.00 0.00 O ATOM 95 CB VAL A 8 9.647 -7.280 5.918 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.960 -5.782 6.018 1.00 0.00 C ATOM 97 CG2 VAL A 8 9.724 -7.897 7.322 1.00 0.00 C ATOM 0 H VAL A 8 8.821 -9.515 5.441 1.00 0.00 H new ATOM 0 HA VAL A 8 7.516 -7.064 5.942 1.00 0.00 H new ATOM 0 HB VAL A 8 10.381 -7.758 5.269 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.944 -5.645 6.466 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.951 -5.341 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.208 -5.294 6.638 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.712 -7.716 7.745 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.966 -7.443 7.961 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.548 -8.971 7.258 1.00 0.00 H new ATOM 107 N LEU A 9 8.879 -7.334 2.929 1.00 0.00 N ATOM 108 CA LEU A 9 8.908 -6.804 1.573 1.00 0.00 C ATOM 109 C LEU A 9 7.519 -6.842 0.931 1.00 0.00 C ATOM 110 O LEU A 9 7.076 -5.845 0.366 1.00 0.00 O ATOM 111 CB LEU A 9 9.913 -7.604 0.730 1.00 0.00 C ATOM 112 CG LEU A 9 11.371 -7.444 1.195 1.00 0.00 C ATOM 113 CD1 LEU A 9 12.236 -8.513 0.517 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.929 -6.055 0.858 1.00 0.00 C ATOM 0 H LEU A 9 9.503 -8.130 3.059 1.00 0.00 H new ATOM 0 HA LEU A 9 9.221 -5.761 1.615 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.643 -8.660 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.835 -7.288 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 9 11.393 -7.561 2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.270 -8.404 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.871 -9.503 0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.182 -8.392 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.960 -5.984 1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.896 -5.901 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.328 -5.292 1.352 1.00 0.00 H new ATOM 126 N GLY A 10 6.832 -7.987 1.025 1.00 0.00 N ATOM 127 CA GLY A 10 5.500 -8.176 0.473 1.00 0.00 C ATOM 128 C GLY A 10 4.476 -7.243 1.121 1.00 0.00 C ATOM 129 O GLY A 10 3.647 -6.667 0.421 1.00 0.00 O ATOM 0 H GLY A 10 7.198 -8.815 1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.524 -7.998 -0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.191 -9.211 0.618 1.00 0.00 H new ATOM 133 N LYS A 11 4.537 -7.098 2.451 1.00 0.00 N ATOM 134 CA LYS A 11 3.612 -6.284 3.227 1.00 0.00 C ATOM 135 C LYS A 11 3.710 -4.810 2.827 1.00 0.00 C ATOM 136 O LYS A 11 2.695 -4.209 2.484 1.00 0.00 O ATOM 137 CB LYS A 11 3.881 -6.494 4.723 1.00 0.00 C ATOM 138 CG LYS A 11 2.863 -5.773 5.615 1.00 0.00 C ATOM 139 CD LYS A 11 3.230 -5.876 7.103 1.00 0.00 C ATOM 140 CE LYS A 11 3.420 -7.311 7.614 1.00 0.00 C ATOM 141 NZ LYS A 11 2.237 -8.152 7.364 1.00 0.00 N ATOM 0 H LYS A 11 5.247 -7.555 3.023 1.00 0.00 H new ATOM 0 HA LYS A 11 2.589 -6.596 3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.861 -7.561 4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.883 -6.138 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.807 -4.723 5.327 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.873 -6.201 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.150 -5.317 7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.449 -5.395 7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.289 -7.756 7.129 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.629 -7.289 8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.404 -9.107 7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.409 -7.734 7.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.062 -8.209 6.340 1.00 0.00 H new ATOM 155 N LEU A 12 4.918 -4.229 2.871 1.00 0.00 N ATOM 156 CA LEU A 12 5.118 -2.821 2.547 1.00 0.00 C ATOM 157 C LEU A 12 4.842 -2.532 1.069 1.00 0.00 C ATOM 158 O LEU A 12 4.327 -1.465 0.748 1.00 0.00 O ATOM 159 CB LEU A 12 6.490 -2.322 3.032 1.00 0.00 C ATOM 160 CG LEU A 12 7.716 -2.916 2.315 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.143 -2.086 1.095 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.901 -2.965 3.287 1.00 0.00 C ATOM 0 H LEU A 12 5.772 -4.722 3.130 1.00 0.00 H new ATOM 0 HA LEU A 12 4.379 -2.239 3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.520 -1.238 2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.577 -2.537 4.097 1.00 0.00 H new ATOM 0 HG LEU A 12 7.433 -3.912 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.012 -2.549 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.323 -2.044 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.398 -1.075 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.770 -3.385 2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.133 -1.956 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.644 -3.588 4.143 1.00 0.00 H new ATOM 174 N SER A 13 5.150 -3.480 0.172 1.00 0.00 N ATOM 175 CA SER A 13 4.870 -3.343 -1.251 1.00 0.00 C ATOM 176 C SER A 13 3.359 -3.275 -1.491 1.00 0.00 C ATOM 177 O SER A 13 2.882 -2.361 -2.159 1.00 0.00 O ATOM 178 CB SER A 13 5.515 -4.502 -2.018 1.00 0.00 C ATOM 179 OG SER A 13 5.291 -4.354 -3.402 1.00 0.00 O ATOM 0 H SER A 13 5.600 -4.361 0.420 1.00 0.00 H new ATOM 0 HA SER A 13 5.301 -2.412 -1.620 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.586 -4.530 -1.816 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.101 -5.450 -1.674 1.00 0.00 H new ATOM 0 HG SER A 13 5.708 -5.099 -3.882 1.00 0.00 H new ATOM 185 N GLN A 14 2.614 -4.229 -0.917 1.00 0.00 N ATOM 186 CA GLN A 14 1.160 -4.292 -0.984 1.00 0.00 C ATOM 187 C GLN A 14 0.524 -3.024 -0.408 1.00 0.00 C ATOM 188 O GLN A 14 -0.424 -2.501 -0.988 1.00 0.00 O ATOM 189 CB GLN A 14 0.679 -5.549 -0.248 1.00 0.00 C ATOM 190 CG GLN A 14 -0.840 -5.734 -0.350 1.00 0.00 C ATOM 191 CD GLN A 14 -1.286 -7.017 0.347 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.878 -6.968 1.423 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.005 -8.169 -0.268 1.00 0.00 N ATOM 0 H GLN A 14 3.023 -4.995 -0.381 1.00 0.00 H new ATOM 0 HA GLN A 14 0.849 -4.352 -2.027 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.179 -6.424 -0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.966 -5.486 0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.345 -4.878 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.136 -5.764 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.512 -8.163 -1.161 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.284 -9.054 0.155 1.00 0.00 H new ATOM 202 N GLU A 15 1.049 -2.527 0.721 1.00 0.00 N ATOM 203 CA GLU A 15 0.582 -1.304 1.360 1.00 0.00 C ATOM 204 C GLU A 15 0.741 -0.106 0.422 1.00 0.00 C ATOM 205 O GLU A 15 -0.198 0.668 0.258 1.00 0.00 O ATOM 206 CB GLU A 15 1.338 -1.091 2.676 1.00 0.00 C ATOM 207 CG GLU A 15 0.900 0.197 3.380 1.00 0.00 C ATOM 208 CD GLU A 15 1.555 0.321 4.752 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.765 0.633 4.778 1.00 0.00 O ATOM 210 OE2 GLU A 15 0.836 0.098 5.751 1.00 0.00 O ATOM 0 H GLU A 15 1.820 -2.975 1.217 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.481 -1.400 1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.167 -1.942 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.409 -1.051 2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.165 1.059 2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.185 0.205 3.489 1.00 0.00 H new ATOM 217 N LEU A 16 1.920 0.045 -0.193 1.00 0.00 N ATOM 218 CA LEU A 16 2.200 1.134 -1.119 1.00 0.00 C ATOM 219 C LEU A 16 1.295 1.074 -2.353 1.00 0.00 C ATOM 220 O LEU A 16 0.920 2.121 -2.874 1.00 0.00 O ATOM 221 CB LEU A 16 3.681 1.118 -1.525 1.00 0.00 C ATOM 222 CG LEU A 16 4.622 1.553 -0.388 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.055 1.121 -0.719 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.594 3.073 -0.179 1.00 0.00 C ATOM 0 H LEU A 16 2.706 -0.591 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 16 1.987 2.073 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.952 0.113 -1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.824 1.778 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 16 4.280 1.075 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.723 1.429 0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.092 0.037 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.370 1.590 -1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.271 3.341 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.910 3.572 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.581 3.387 0.075 1.00 0.00 H new ATOM 236 N HIS A 17 0.925 -0.129 -2.814 1.00 0.00 N ATOM 237 CA HIS A 17 -0.009 -0.297 -3.922 1.00 0.00 C ATOM 238 C HIS A 17 -1.426 0.108 -3.507 1.00 0.00 C ATOM 239 O HIS A 17 -2.119 0.786 -4.263 1.00 0.00 O ATOM 240 CB HIS A 17 0.004 -1.750 -4.412 1.00 0.00 C ATOM 241 CG HIS A 17 1.354 -2.250 -4.857 1.00 0.00 C ATOM 242 ND1 HIS A 17 1.659 -3.601 -4.902 1.00 0.00 N ATOM 243 CD2 HIS A 17 2.494 -1.607 -5.280 1.00 0.00 C ATOM 244 CE1 HIS A 17 2.922 -3.711 -5.345 1.00 0.00 C ATOM 245 NE2 HIS A 17 3.491 -2.528 -5.588 1.00 0.00 N ATOM 0 H HIS A 17 1.267 -1.008 -2.426 1.00 0.00 H new ATOM 0 HA HIS A 17 0.308 0.354 -4.737 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.361 -2.393 -3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.696 -1.846 -5.242 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.601 -0.535 -5.362 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.424 -4.656 -5.489 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.437 -2.342 -5.922 1.00 0.00 H new ATOM 253 N LYS A 18 -1.854 -0.324 -2.313 1.00 0.00 N ATOM 254 CA LYS A 18 -3.195 -0.108 -1.792 1.00 0.00 C ATOM 255 C LYS A 18 -3.444 1.379 -1.535 1.00 0.00 C ATOM 256 O LYS A 18 -4.355 1.960 -2.122 1.00 0.00 O ATOM 257 CB LYS A 18 -3.380 -0.950 -0.520 1.00 0.00 C ATOM 258 CG LYS A 18 -4.795 -0.820 0.054 1.00 0.00 C ATOM 259 CD LYS A 18 -4.945 -1.714 1.290 1.00 0.00 C ATOM 260 CE LYS A 18 -6.318 -1.547 1.951 1.00 0.00 C ATOM 261 NZ LYS A 18 -7.412 -1.992 1.071 1.00 0.00 N ATOM 0 H LYS A 18 -1.256 -0.846 -1.673 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.933 -0.427 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.175 -1.997 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.654 -0.637 0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.994 0.218 0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.529 -1.102 -0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.804 -2.756 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.163 -1.473 2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.345 -2.117 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.468 -0.500 2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.314 -1.942 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.456 -1.376 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.239 -2.973 0.771 1.00 0.00 H new