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+ 155:sc= -0.508 (180deg=-0.2) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 169:sc= -2.14 (180deg=-1.57) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.568 2.854 0.902 1.00 0.00 N ATOM 124 CA VAL A 9 1.560 2.884 -0.146 1.00 0.00 C ATOM 125 C VAL A 9 0.871 1.531 -0.228 1.00 0.00 C ATOM 126 O VAL A 9 -0.325 1.442 -0.502 1.00 0.00 O ATOM 127 CB VAL A 9 2.164 3.232 -1.518 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.065 3.364 -2.564 1.00 0.00 C ATOM 129 CG2 VAL A 9 2.986 4.508 -1.428 1.00 0.00 C ATOM 0 HA VAL A 9 0.841 3.662 0.110 1.00 0.00 H new ATOM 0 HB VAL A 9 2.827 2.423 -1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.509 3.610 -3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.523 2.421 -2.644 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.375 4.155 -2.269 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.406 4.740 -2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.348 5.330 -1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.794 4.370 -0.710 1.00 0.00 H new ATOM 139 N GLY A 10 1.638 0.476 0.044 1.00 0.00 N ATOM 140 CA GLY A 10 1.088 -0.862 0.025 1.00 0.00 C ATOM 141 C GLY A 10 -0.005 -1.016 1.059 1.00 0.00 C ATOM 142 O GLY A 10 -0.930 -1.810 0.888 1.00 0.00 O ATOM 0 H GLY A 10 2.630 0.529 0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.689 -1.081 -0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.879 -1.587 0.217 1.00 0.00 H new ATOM 146 N SER A 11 0.100 -0.236 2.134 1.00 0.00 N ATOM 147 CA SER A 11 -0.889 -0.271 3.201 1.00 0.00 C ATOM 148 C SER A 11 -2.200 0.332 2.716 1.00 0.00 C ATOM 149 O SER A 11 -3.265 -0.266 2.864 1.00 0.00 O ATOM 150 CB SER A 11 -0.383 0.489 4.429 1.00 0.00 C ATOM 151 OG SER A 11 0.740 -0.156 5.002 1.00 0.00 O ATOM 0 H SER A 11 0.861 0.426 2.286 1.00 0.00 H new ATOM 0 HA SER A 11 -1.058 -1.310 3.484 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.116 1.507 4.146 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.180 0.563 5.169 1.00 0.00 H new ATOM 0 HG SER A 11 1.045 0.351 5.784 1.00 0.00 H new ATOM 157 N ALA A 12 -2.108 1.513 2.110 1.00 0.00 N ATOM 158 CA ALA A 12 -3.281 2.187 1.575 1.00 0.00 C ATOM 159 C ALA A 12 -3.769 1.475 0.324 1.00 0.00 C ATOM 160 O ALA A 12 -4.897 1.670 -0.129 1.00 0.00 O ATOM 161 CB ALA A 12 -2.970 3.647 1.278 1.00 0.00 C ATOM 0 H ALA A 12 -1.233 2.020 1.979 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.074 2.155 2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.859 4.135 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.663 4.148 2.196 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.164 3.706 0.546 1.00 0.00 H new ATOM 167 N LEU A 13 -2.897 0.640 -0.216 1.00 0.00 N ATOM 168 CA LEU A 13 -3.187 -0.135 -1.409 1.00 0.00 C ATOM 169 C LEU A 13 -4.148 -1.272 -1.095 1.00 0.00 C ATOM 170 O LEU A 13 -4.995 -1.627 -1.914 1.00 0.00 O ATOM 171 CB LEU A 13 -1.888 -0.683 -1.981 1.00 0.00 C ATOM 172 CG LEU A 13 -1.235 0.185 -3.057 1.00 0.00 C ATOM 173 CD1 LEU A 13 0.175 -0.304 -3.354 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.080 0.189 -4.322 1.00 0.00 C ATOM 0 H LEU A 13 -1.964 0.480 0.163 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.663 0.513 -2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.178 -0.818 -1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.082 -1.670 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.170 1.207 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.624 0.326 -4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.776 -0.254 -2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.136 -1.335 -3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.601 0.812 -5.078 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.176 -0.829 -4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.069 0.588 -4.097 1.00 0.00 H new ATOM 186 N GLY A 14 -4.028 -1.824 0.107 1.00 0.00 N ATOM 187 CA GLY A 14 -4.908 -2.895 0.518 1.00 0.00 C ATOM 188 C GLY A 14 -6.167 -2.340 1.134 1.00 0.00 C ATOM 189 O GLY A 14 -7.229 -2.961 1.083 1.00 0.00 O ATOM 0 H GLY A 14 -3.336 -1.547 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.160 -3.516 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.398 -3.537 1.236 1.00 0.00 H new ATOM 193 N GLY A 15 -6.040 -1.148 1.704 1.00 0.00 N ATOM 194 CA GLY A 15 -7.166 -0.491 2.318 1.00 0.00 C ATOM 195 C GLY A 15 -8.102 0.109 1.288 1.00 0.00 C ATOM 196 O GLY A 15 -9.310 0.168 1.499 1.00 0.00 O ATOM 0 H GLY A 15 -5.166 -0.624 1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.713 -1.206 2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.809 0.294 2.985 1.00 0.00 H new ATOM 200 N LEU A 16 -7.544 0.536 0.159 1.00 0.00 N ATOM 201 CA LEU A 16 -8.340 1.113 -0.912 1.00 0.00 C ATOM 202 C LEU A 16 -9.050 0.006 -1.676 1.00 0.00 C ATOM 203 O LEU A 16 -10.100 0.217 -2.282 1.00 0.00 O ATOM 204 CB LEU A 16 -7.452 1.921 -1.862 1.00 0.00 C ATOM 205 CG LEU A 16 -7.410 3.425 -1.589 1.00 0.00 C ATOM 206 CD1 LEU A 16 -6.166 4.043 -2.208 1.00 0.00 C ATOM 207 CD2 LEU A 16 -8.668 4.100 -2.122 1.00 0.00 C ATOM 0 H LEU A 16 -6.544 0.492 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.082 1.783 -0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.436 1.529 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.800 1.762 -2.883 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.370 3.580 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.152 5.114 -2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.278 3.580 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.176 3.879 -3.286 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.621 5.170 -1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.740 3.938 -3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.544 3.676 -1.631 1.00 0.00 H new ATOM 219 N LEU A 17 -8.456 -1.180 -1.627 1.00 0.00 N ATOM 220 CA LEU A 17 -8.993 -2.343 -2.292 1.00 0.00 C ATOM 221 C LEU A 17 -10.173 -2.907 -1.522 1.00 0.00 C ATOM 222 O LEU A 17 -10.999 -3.636 -2.070 1.00 0.00 O ATOM 223 CB LEU A 17 -7.916 -3.415 -2.456 1.00 0.00 C ATOM 224 CG LEU A 17 -6.890 -3.144 -3.559 1.00 0.00 C ATOM 225 CD1 LEU A 17 -5.594 -3.888 -3.275 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.448 -3.542 -4.919 1.00 0.00 C ATOM 0 H LEU A 17 -7.587 -1.355 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.336 -2.036 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.387 -3.524 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.403 -4.368 -2.661 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.677 -2.075 -3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.876 -3.684 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.185 -3.555 -2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.792 -4.959 -3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.704 -3.342 -5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.691 -4.605 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.349 -2.965 -5.126 1.00 0.00 H new ATOM 238 N LYS A 18 -10.229 -2.587 -0.237 1.00 0.00 N ATOM 239 CA LYS A 18 -11.282 -3.081 0.616 1.00 0.00 C ATOM 240 C LYS A 18 -12.656 -2.656 0.099 1.00 0.00 C ATOM 241 O LYS A 18 -13.565 -3.478 -0.015 1.00 0.00 O ATOM 242 CB LYS A 18 -11.033 -2.632 2.070 1.00 0.00 C ATOM 243 CG LYS A 18 -12.069 -1.674 2.645 1.00 0.00 C ATOM 244 CD LYS A 18 -11.425 -0.434 3.242 1.00 0.00 C ATOM 245 CE LYS A 18 -11.751 0.801 2.419 1.00 0.00 C ATOM 246 NZ LYS A 18 -12.899 1.559 2.991 1.00 0.00 N ATOM 0 H LYS A 18 -9.552 -1.985 0.232 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.273 -4.171 0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.991 -3.518 2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.054 -2.156 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.766 -1.379 1.860 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.651 -2.186 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.774 -0.296 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.344 -0.569 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.875 1.448 2.372 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.984 0.505 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.836 2.556 2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.791 1.153 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.872 1.499 4.029 1.00 0.00 H new ATOM 260 N LYS A 19 -12.801 -1.371 -0.219 1.00 0.00 N ATOM 261 CA LYS A 19 -14.066 -0.853 -0.727 1.00 0.00 C ATOM 262 C LYS A 19 -14.105 -0.892 -2.253 1.00 0.00 C ATOM 263 O LYS A 19 -15.150 -0.672 -2.866 1.00 0.00 O ATOM 264 CB LYS A 19 -14.301 0.573 -0.209 1.00 0.00 C ATOM 265 CG LYS A 19 -13.913 1.667 -1.189 1.00 0.00 C ATOM 266 CD LYS A 19 -12.474 1.520 -1.658 1.00 0.00 C ATOM 267 CE LYS A 19 -11.469 2.013 -0.634 1.00 0.00 C ATOM 268 NZ LYS A 19 -12.061 2.963 0.351 1.00 0.00 N ATOM 0 H LYS A 19 -12.061 -0.674 -0.134 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.869 -1.492 -0.361 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.355 0.686 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.735 0.710 0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.581 1.637 -2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.044 2.641 -0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.275 0.472 -1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.341 2.074 -2.587 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.052 1.158 -0.101 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.642 2.501 -1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.389 3.121 1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.265 3.868 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.943 2.564 0.732 1.00 0.00 H new ATOM 282 N ILE A 20 -12.948 -1.144 -2.855 1.00 0.00 N ATOM 283 CA ILE A 20 -12.829 -1.183 -4.304 1.00 0.00 C ATOM 284 C ILE A 20 -13.866 -2.114 -4.931 1.00 0.00 C ATOM 285 O ILE A 20 -14.479 -2.906 -4.184 1.00 0.00 O ATOM 286 CB ILE A 20 -11.407 -1.612 -4.732 1.00 0.00 C ATOM 287 CG1 ILE A 20 -11.085 -1.070 -6.126 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.257 -3.129 -4.697 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.696 -0.478 -6.236 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.056 -2.043 -6.164 1.00 0.00 O ATOM 0 H ILE A 20 -12.076 -1.325 -2.357 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.016 -0.173 -4.667 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.697 -1.190 -4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.187 -1.876 -6.853 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.818 -0.308 -6.390 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.247 -3.402 -5.003 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.440 -3.489 -3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.977 -3.582 -5.379 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.535 -0.113 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.596 0.349 -5.533 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.955 -1.243 -6.004 1.00 0.00 H new