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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0.89 (180deg=0.689) USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -2.08! (180deg=-2.55!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 3.141 1.279 1.393 1.00 0.00 N ATOM 124 CA VAL A 9 2.291 0.986 0.248 1.00 0.00 C ATOM 125 C VAL A 9 1.239 -0.050 0.622 1.00 0.00 C ATOM 126 O VAL A 9 0.098 0.013 0.165 1.00 0.00 O ATOM 127 CB VAL A 9 3.106 0.470 -0.953 1.00 0.00 C ATOM 128 CG1 VAL A 9 2.195 0.228 -2.149 1.00 0.00 C ATOM 129 CG2 VAL A 9 4.213 1.452 -1.305 1.00 0.00 C ATOM 0 HA VAL A 9 1.807 1.919 -0.041 1.00 0.00 H new ATOM 0 HB VAL A 9 3.567 -0.479 -0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.786 -0.136 -2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.441 -0.514 -1.887 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.705 1.161 -2.428 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.779 1.072 -2.155 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.775 2.417 -1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.879 1.572 -0.450 1.00 0.00 H new ATOM 139 N GLY A 10 1.628 -0.992 1.477 1.00 0.00 N ATOM 140 CA GLY A 10 0.703 -2.015 1.918 1.00 0.00 C ATOM 141 C GLY A 10 -0.473 -1.413 2.654 1.00 0.00 C ATOM 142 O GLY A 10 -1.563 -1.984 2.678 1.00 0.00 O ATOM 0 H GLY A 10 2.566 -1.063 1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.345 -2.580 1.057 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.220 -2.720 2.569 1.00 0.00 H new ATOM 146 N SER A 11 -0.248 -0.243 3.245 1.00 0.00 N ATOM 147 CA SER A 11 -1.293 0.456 3.978 1.00 0.00 C ATOM 148 C SER A 11 -2.289 1.074 3.005 1.00 0.00 C ATOM 149 O SER A 11 -3.500 0.903 3.146 1.00 0.00 O ATOM 150 CB SER A 11 -0.687 1.538 4.875 1.00 0.00 C ATOM 151 OG SER A 11 -0.768 1.172 6.241 1.00 0.00 O ATOM 0 H SER A 11 0.651 0.240 3.229 1.00 0.00 H new ATOM 0 HA SER A 11 -1.816 -0.262 4.610 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.355 1.701 4.600 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.210 2.481 4.716 1.00 0.00 H new ATOM 0 HG SER A 11 -0.373 1.879 6.793 1.00 0.00 H new ATOM 157 N ALA A 12 -1.766 1.774 2.002 1.00 0.00 N ATOM 158 CA ALA A 12 -2.606 2.396 0.990 1.00 0.00 C ATOM 159 C ALA A 12 -3.180 1.337 0.062 1.00 0.00 C ATOM 160 O ALA A 12 -4.140 1.576 -0.670 1.00 0.00 O ATOM 161 CB ALA A 12 -1.818 3.431 0.201 1.00 0.00 C ATOM 0 H ALA A 12 -0.766 1.923 1.871 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.431 2.906 1.488 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.464 3.885 -0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.451 4.203 0.878 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.973 2.948 -0.290 1.00 0.00 H new ATOM 167 N LEU A 13 -2.576 0.162 0.117 1.00 0.00 N ATOM 168 CA LEU A 13 -2.990 -0.972 -0.689 1.00 0.00 C ATOM 169 C LEU A 13 -4.291 -1.566 -0.166 1.00 0.00 C ATOM 170 O LEU A 13 -5.081 -2.122 -0.929 1.00 0.00 O ATOM 171 CB LEU A 13 -1.889 -2.022 -0.689 1.00 0.00 C ATOM 172 CG LEU A 13 -0.912 -1.935 -1.862 1.00 0.00 C ATOM 173 CD1 LEU A 13 0.128 -3.042 -1.774 1.00 0.00 C ATOM 174 CD2 LEU A 13 -1.660 -2.009 -3.185 1.00 0.00 C ATOM 0 H LEU A 13 -1.781 -0.032 0.725 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.166 -0.632 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.326 -1.936 0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.350 -3.010 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.397 -0.976 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.815 -2.964 -2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.685 -2.945 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.370 -4.011 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.949 -1.946 -4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.201 -2.953 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.366 -1.181 -3.251 1.00 0.00 H new ATOM 186 N GLY A 14 -4.519 -1.427 1.135 1.00 0.00 N ATOM 187 CA GLY A 14 -5.736 -1.936 1.729 1.00 0.00 C ATOM 188 C GLY A 14 -6.844 -0.914 1.646 1.00 0.00 C ATOM 189 O GLY A 14 -8.026 -1.250 1.706 1.00 0.00 O ATOM 0 H GLY A 14 -3.881 -0.971 1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.040 -2.850 1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.555 -2.198 2.771 1.00 0.00 H new ATOM 193 N GLY A 15 -6.447 0.346 1.498 1.00 0.00 N ATOM 194 CA GLY A 15 -7.402 1.421 1.398 1.00 0.00 C ATOM 195 C GLY A 15 -8.062 1.479 0.034 1.00 0.00 C ATOM 196 O GLY A 15 -9.258 1.743 -0.070 1.00 0.00 O ATOM 0 H GLY A 15 -5.471 0.638 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.167 1.297 2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.902 2.368 1.598 1.00 0.00 H new ATOM 200 N LEU A 16 -7.285 1.215 -1.014 1.00 0.00 N ATOM 201 CA LEU A 16 -7.808 1.224 -2.372 1.00 0.00 C ATOM 202 C LEU A 16 -8.588 -0.055 -2.638 1.00 0.00 C ATOM 203 O LEU A 16 -9.456 -0.106 -3.510 1.00 0.00 O ATOM 204 CB LEU A 16 -6.667 1.360 -3.382 1.00 0.00 C ATOM 205 CG LEU A 16 -5.806 2.614 -3.224 1.00 0.00 C ATOM 206 CD1 LEU A 16 -4.363 2.321 -3.606 1.00 0.00 C ATOM 207 CD2 LEU A 16 -6.362 3.751 -4.068 1.00 0.00 C ATOM 0 H LEU A 16 -6.292 0.993 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.476 2.078 -2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.024 0.484 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.089 1.352 -4.387 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.829 2.919 -2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.765 3.224 -3.488 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.968 1.537 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.321 1.992 -4.644 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.737 4.636 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.368 3.456 -5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.379 3.977 -3.749 1.00 0.00 H new ATOM 219 N LEU A 17 -8.265 -1.085 -1.867 1.00 0.00 N ATOM 220 CA LEU A 17 -8.907 -2.373 -1.985 1.00 0.00 C ATOM 221 C LEU A 17 -10.285 -2.351 -1.353 1.00 0.00 C ATOM 222 O LEU A 17 -11.139 -3.181 -1.662 1.00 0.00 O ATOM 223 CB LEU A 17 -8.052 -3.461 -1.338 1.00 0.00 C ATOM 224 CG LEU A 17 -6.842 -3.909 -2.159 1.00 0.00 C ATOM 225 CD1 LEU A 17 -5.878 -4.708 -1.295 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.288 -4.729 -3.360 1.00 0.00 C ATOM 0 H LEU A 17 -7.548 -1.043 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.017 -2.597 -3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.702 -3.099 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.682 -4.329 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.323 -3.022 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.023 -5.019 -1.896 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.534 -4.089 -0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.386 -5.589 -0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.414 -5.040 -3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.830 -5.611 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.940 -4.125 -3.991 1.00 0.00 H new ATOM 238 N LYS A 18 -10.487 -1.409 -0.442 1.00 0.00 N ATOM 239 CA LYS A 18 -11.745 -1.297 0.255 1.00 0.00 C ATOM 240 C LYS A 18 -12.896 -1.067 -0.724 1.00 0.00 C ATOM 241 O LYS A 18 -13.916 -1.752 -0.664 1.00 0.00 O ATOM 242 CB LYS A 18 -11.653 -0.193 1.329 1.00 0.00 C ATOM 243 CG LYS A 18 -12.552 1.017 1.105 1.00 0.00 C ATOM 244 CD LYS A 18 -11.774 2.320 1.170 1.00 0.00 C ATOM 245 CE LYS A 18 -11.649 2.952 -0.206 1.00 0.00 C ATOM 246 NZ LYS A 18 -10.566 3.973 -0.254 1.00 0.00 N ATOM 0 H LYS A 18 -9.790 -0.714 -0.173 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.958 -2.237 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.897 -0.631 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.620 0.149 1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.039 0.933 0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.341 1.027 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.274 3.012 1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.781 2.134 1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.449 2.176 -0.945 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.597 3.416 -0.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.602 4.474 -1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.696 4.654 0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.643 3.505 -0.153 1.00 0.00 H new ATOM 260 N LYS A 19 -12.725 -0.103 -1.625 1.00 0.00 N ATOM 261 CA LYS A 19 -13.753 0.205 -2.609 1.00 0.00 C ATOM 262 C LYS A 19 -13.535 -0.575 -3.904 1.00 0.00 C ATOM 263 O LYS A 19 -14.384 -0.571 -4.795 1.00 0.00 O ATOM 264 CB LYS A 19 -13.792 1.719 -2.869 1.00 0.00 C ATOM 265 CG LYS A 19 -13.111 2.160 -4.153 1.00 0.00 C ATOM 266 CD LYS A 19 -11.671 1.687 -4.218 1.00 0.00 C ATOM 267 CE LYS A 19 -10.785 2.454 -3.263 1.00 0.00 C ATOM 268 NZ LYS A 19 -9.743 3.242 -3.978 1.00 0.00 N ATOM 0 H LYS A 19 -11.887 0.475 -1.692 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.719 -0.104 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.833 2.043 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.321 2.230 -2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.661 1.769 -5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.140 3.247 -4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.626 0.624 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.296 1.803 -5.235 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.397 3.125 -2.661 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.305 1.758 -2.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.388 3.994 -3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.958 2.616 -4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.155 3.667 -4.833 1.00 0.00 H new ATOM 282 N ILE A 20 -12.375 -1.218 -4.009 1.00 0.00 N ATOM 283 CA ILE A 20 -12.026 -1.975 -5.201 1.00 0.00 C ATOM 284 C ILE A 20 -13.133 -2.953 -5.592 1.00 0.00 C ATOM 285 O ILE A 20 -13.841 -3.438 -4.685 1.00 0.00 O ATOM 286 CB ILE A 20 -10.695 -2.738 -5.013 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.069 -3.051 -6.373 1.00 0.00 C ATOM 288 CG2 ILE A 20 -10.907 -4.018 -4.214 1.00 0.00 C ATOM 289 CD1 ILE A 20 -8.557 -3.104 -6.345 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.281 -3.225 -6.802 1.00 0.00 O ATOM 0 H ILE A 20 -11.662 -1.228 -3.280 1.00 0.00 H new ATOM 0 HA ILE A 20 -11.904 -1.253 -6.008 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.012 -2.101 -4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.451 -4.008 -6.728 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.385 -2.295 -7.092 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.955 -4.535 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.310 -3.771 -3.232 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.608 -4.664 -4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.182 -3.330 -7.343 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.165 -2.140 -6.020 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.233 -3.880 -5.651 1.00 0.00 H new