USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 18 LYS NZ :NH3+ 137:sc= -0.941 (180deg=-0.00105) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 171:sc= -3.9 (180deg=-2.35) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.463 2.631 0.801 1.00 0.00 N ATOM 124 CA VAL A 9 1.442 2.625 -0.232 1.00 0.00 C ATOM 125 C VAL A 9 0.715 1.291 -0.219 1.00 0.00 C ATOM 126 O VAL A 9 -0.493 1.223 -0.446 1.00 0.00 O ATOM 127 CB VAL A 9 2.035 2.870 -1.631 1.00 0.00 C ATOM 128 CG1 VAL A 9 0.925 2.940 -2.672 1.00 0.00 C ATOM 129 CG2 VAL A 9 2.869 4.141 -1.639 1.00 0.00 C ATOM 0 HA VAL A 9 0.748 3.438 -0.017 1.00 0.00 H new ATOM 0 HB VAL A 9 2.688 2.035 -1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.360 3.114 -3.656 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.374 2.000 -2.680 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.246 3.757 -2.426 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.281 4.300 -2.636 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.242 4.990 -1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.683 4.046 -0.921 1.00 0.00 H new ATOM 139 N GLY A 10 1.462 0.231 0.080 1.00 0.00 N ATOM 140 CA GLY A 10 0.876 -1.090 0.152 1.00 0.00 C ATOM 141 C GLY A 10 -0.168 -1.163 1.243 1.00 0.00 C ATOM 142 O GLY A 10 -1.118 -1.940 1.158 1.00 0.00 O ATOM 0 H GLY A 10 2.463 0.267 0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.423 -1.343 -0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.656 -1.828 0.341 1.00 0.00 H new ATOM 146 N SER A 11 0.008 -0.332 2.269 1.00 0.00 N ATOM 147 CA SER A 11 -0.928 -0.286 3.382 1.00 0.00 C ATOM 148 C SER A 11 -2.215 0.408 2.954 1.00 0.00 C ATOM 149 O SER A 11 -3.312 -0.110 3.164 1.00 0.00 O ATOM 150 CB SER A 11 -0.308 0.443 4.575 1.00 0.00 C ATOM 151 OG SER A 11 -0.951 0.081 5.784 1.00 0.00 O ATOM 0 H SER A 11 0.791 0.317 2.349 1.00 0.00 H new ATOM 0 HA SER A 11 -1.159 -1.308 3.684 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.754 0.205 4.639 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.385 1.520 4.427 1.00 0.00 H new ATOM 0 HG SER A 11 -0.535 0.559 6.532 1.00 0.00 H new ATOM 157 N ALA A 12 -2.068 1.573 2.330 1.00 0.00 N ATOM 158 CA ALA A 12 -3.215 2.328 1.846 1.00 0.00 C ATOM 159 C ALA A 12 -3.800 1.659 0.611 1.00 0.00 C ATOM 160 O ALA A 12 -4.940 1.911 0.222 1.00 0.00 O ATOM 161 CB ALA A 12 -2.818 3.767 1.545 1.00 0.00 C ATOM 0 H ALA A 12 -1.166 2.013 2.149 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.978 2.343 2.624 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.688 4.316 1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.442 4.238 2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.040 3.778 0.782 1.00 0.00 H new ATOM 167 N LEU A 13 -2.996 0.796 0.016 1.00 0.00 N ATOM 168 CA LEU A 13 -3.382 0.052 -1.171 1.00 0.00 C ATOM 169 C LEU A 13 -4.376 -1.048 -0.822 1.00 0.00 C ATOM 170 O LEU A 13 -5.207 -1.428 -1.645 1.00 0.00 O ATOM 171 CB LEU A 13 -2.144 -0.547 -1.822 1.00 0.00 C ATOM 172 CG LEU A 13 -1.491 0.318 -2.902 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.104 -0.207 -3.240 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.364 0.363 -4.148 1.00 0.00 C ATOM 0 H LEU A 13 -2.052 0.590 0.344 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.865 0.735 -1.870 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.406 -0.748 -1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.413 -1.507 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.389 1.332 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.345 0.421 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.520 -0.188 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.182 -1.231 -3.606 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.885 0.982 -4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.497 -0.647 -4.536 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.336 0.786 -3.896 1.00 0.00 H new ATOM 186 N GLY A 14 -4.295 -1.544 0.408 1.00 0.00 N ATOM 187 CA GLY A 14 -5.203 -2.581 0.848 1.00 0.00 C ATOM 188 C GLY A 14 -6.481 -1.988 1.385 1.00 0.00 C ATOM 189 O GLY A 14 -7.533 -2.627 1.375 1.00 0.00 O ATOM 0 H GLY A 14 -3.615 -1.244 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.429 -3.248 0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.725 -3.184 1.620 1.00 0.00 H new ATOM 193 N GLY A 15 -6.383 -0.747 1.844 1.00 0.00 N ATOM 194 CA GLY A 15 -7.533 -0.059 2.374 1.00 0.00 C ATOM 195 C GLY A 15 -8.478 0.393 1.281 1.00 0.00 C ATOM 196 O GLY A 15 -9.696 0.310 1.429 1.00 0.00 O ATOM 0 H GLY A 15 -5.519 -0.205 1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.063 -0.717 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.204 0.806 2.950 1.00 0.00 H new ATOM 200 N LEU A 16 -7.915 0.854 0.168 1.00 0.00 N ATOM 201 CA LEU A 16 -8.713 1.300 -0.964 1.00 0.00 C ATOM 202 C LEU A 16 -9.238 0.098 -1.737 1.00 0.00 C ATOM 203 O LEU A 16 -10.202 0.197 -2.495 1.00 0.00 O ATOM 204 CB LEU A 16 -7.873 2.186 -1.886 1.00 0.00 C ATOM 205 CG LEU A 16 -7.924 3.685 -1.577 1.00 0.00 C ATOM 206 CD1 LEU A 16 -9.314 4.242 -1.846 1.00 0.00 C ATOM 207 CD2 LEU A 16 -7.516 3.950 -0.135 1.00 0.00 C ATOM 0 H LEU A 16 -6.907 0.928 0.028 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.557 1.880 -0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.835 1.856 -1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.205 2.032 -2.913 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.217 4.192 -2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.329 5.308 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.570 4.090 -2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.040 3.728 -1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.559 5.021 0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.197 3.428 0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.500 3.591 0.027 1.00 0.00 H new ATOM 219 N LEU A 17 -8.580 -1.035 -1.528 1.00 0.00 N ATOM 220 CA LEU A 17 -8.929 -2.281 -2.178 1.00 0.00 C ATOM 221 C LEU A 17 -10.171 -2.884 -1.547 1.00 0.00 C ATOM 222 O LEU A 17 -10.876 -3.683 -2.163 1.00 0.00 O ATOM 223 CB LEU A 17 -7.748 -3.256 -2.069 1.00 0.00 C ATOM 224 CG LEU A 17 -7.797 -4.506 -2.961 1.00 0.00 C ATOM 225 CD1 LEU A 17 -8.959 -5.409 -2.577 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.872 -4.123 -4.432 1.00 0.00 C ATOM 0 H LEU A 17 -7.783 -1.110 -0.896 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.145 -2.088 -3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.834 -2.709 -2.300 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.671 -3.582 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.874 -5.063 -2.803 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.968 -6.285 -3.225 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.846 -5.726 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.896 -4.864 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.906 -5.026 -5.042 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.771 -3.532 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.993 -3.536 -4.700 1.00 0.00 H new ATOM 238 N LYS A 18 -10.419 -2.513 -0.300 1.00 0.00 N ATOM 239 CA LYS A 18 -11.548 -3.039 0.429 1.00 0.00 C ATOM 240 C LYS A 18 -12.873 -2.672 -0.240 1.00 0.00 C ATOM 241 O LYS A 18 -13.719 -3.537 -0.467 1.00 0.00 O ATOM 242 CB LYS A 18 -11.485 -2.586 1.903 1.00 0.00 C ATOM 243 CG LYS A 18 -12.570 -1.609 2.340 1.00 0.00 C ATOM 244 CD LYS A 18 -11.986 -0.367 2.991 1.00 0.00 C ATOM 245 CE LYS A 18 -12.267 0.871 2.155 1.00 0.00 C ATOM 246 NZ LYS A 18 -13.421 1.649 2.687 1.00 0.00 N ATOM 0 H LYS A 18 -9.849 -1.848 0.223 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.495 -4.128 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.540 -3.470 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.513 -2.125 2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.167 -1.319 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.243 -2.104 3.040 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.410 -0.241 3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.910 -0.489 3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.380 1.505 2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.471 0.576 1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.194 2.664 2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.260 1.471 2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.616 1.356 3.666 1.00 0.00 H new ATOM 260 N LYS A 19 -13.053 -1.392 -0.552 1.00 0.00 N ATOM 261 CA LYS A 19 -14.284 -0.936 -1.188 1.00 0.00 C ATOM 262 C LYS A 19 -14.162 -0.937 -2.710 1.00 0.00 C ATOM 263 O LYS A 19 -15.150 -0.761 -3.424 1.00 0.00 O ATOM 264 CB LYS A 19 -14.662 0.457 -0.666 1.00 0.00 C ATOM 265 CG LYS A 19 -14.260 1.601 -1.581 1.00 0.00 C ATOM 266 CD LYS A 19 -12.777 1.565 -1.911 1.00 0.00 C ATOM 267 CE LYS A 19 -11.905 2.072 -0.776 1.00 0.00 C ATOM 268 NZ LYS A 19 -12.650 2.918 0.202 1.00 0.00 N ATOM 0 H LYS A 19 -12.368 -0.657 -0.376 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.080 -1.634 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.740 0.493 -0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.195 0.606 0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.839 1.550 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.503 2.551 -1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.489 0.542 -2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.593 2.168 -2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.469 1.221 -0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.078 2.649 -1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.047 3.107 1.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.914 3.818 -0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.510 2.419 0.508 1.00 0.00 H new ATOM 282 N ILE A 20 -12.938 -1.109 -3.195 1.00 0.00 N ATOM 283 CA ILE A 20 -12.670 -1.105 -4.626 1.00 0.00 C ATOM 284 C ILE A 20 -13.647 -2.001 -5.389 1.00 0.00 C ATOM 285 O ILE A 20 -13.866 -3.148 -4.948 1.00 0.00 O ATOM 286 CB ILE A 20 -11.218 -1.541 -4.918 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.725 -0.911 -6.223 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.107 -3.060 -4.979 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.360 -0.270 -6.105 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.184 -1.545 -6.421 1.00 0.00 O ATOM 0 H ILE A 20 -12.112 -1.254 -2.614 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.808 -0.081 -4.973 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.586 -1.190 -4.102 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.692 -1.677 -6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.444 -0.159 -6.549 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.074 -3.341 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.415 -3.486 -4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.752 -3.440 -5.771 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.074 0.156 -7.067 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.392 0.519 -5.354 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.629 -1.023 -5.810 1.00 0.00 H new