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+ -175:sc= -1.1 (180deg=-1.15) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -2.05 (180deg=-2.93!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.585 1.289 0.227 1.00 0.00 N ATOM 124 CA VAL A 9 1.622 0.987 -0.822 1.00 0.00 C ATOM 125 C VAL A 9 0.840 -0.270 -0.466 1.00 0.00 C ATOM 126 O VAL A 9 -0.351 -0.378 -0.756 1.00 0.00 O ATOM 127 CB VAL A 9 2.306 0.795 -2.189 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.270 0.508 -3.269 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.133 2.021 -2.545 1.00 0.00 C ATOM 0 HA VAL A 9 0.944 1.837 -0.899 1.00 0.00 H new ATOM 0 HB VAL A 9 2.976 -0.062 -2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.771 0.375 -4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.723 -0.400 -3.016 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.574 1.344 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.610 1.870 -3.513 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.485 2.896 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.898 2.177 -1.784 1.00 0.00 H new ATOM 139 N GLY A 10 1.516 -1.212 0.188 1.00 0.00 N ATOM 140 CA GLY A 10 0.866 -2.440 0.596 1.00 0.00 C ATOM 141 C GLY A 10 -0.219 -2.174 1.614 1.00 0.00 C ATOM 142 O GLY A 10 -1.215 -2.894 1.681 1.00 0.00 O ATOM 0 H GLY A 10 2.502 -1.144 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.437 -2.934 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.604 -3.122 1.018 1.00 0.00 H new ATOM 146 N SER A 11 -0.028 -1.118 2.399 1.00 0.00 N ATOM 147 CA SER A 11 -0.999 -0.732 3.412 1.00 0.00 C ATOM 148 C SER A 11 -2.175 -0.029 2.754 1.00 0.00 C ATOM 149 O SER A 11 -3.334 -0.336 3.031 1.00 0.00 O ATOM 150 CB SER A 11 -0.355 0.183 4.456 1.00 0.00 C ATOM 151 OG SER A 11 -1.011 0.071 5.707 1.00 0.00 O ATOM 0 H SER A 11 0.793 -0.514 2.351 1.00 0.00 H new ATOM 0 HA SER A 11 -1.354 -1.630 3.917 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.698 -0.075 4.570 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.395 1.217 4.112 1.00 0.00 H new ATOM 0 HG SER A 11 -0.579 0.664 6.357 1.00 0.00 H new ATOM 157 N ALA A 12 -1.862 0.899 1.856 1.00 0.00 N ATOM 158 CA ALA A 12 -2.887 1.629 1.129 1.00 0.00 C ATOM 159 C ALA A 12 -3.559 0.715 0.117 1.00 0.00 C ATOM 160 O ALA A 12 -4.656 0.989 -0.365 1.00 0.00 O ATOM 161 CB ALA A 12 -2.291 2.847 0.441 1.00 0.00 C ATOM 0 H ALA A 12 -0.906 1.161 1.616 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.639 1.976 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.074 3.380 -0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.850 3.507 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.521 2.528 -0.261 1.00 0.00 H new ATOM 167 N LEU A 13 -2.879 -0.379 -0.183 1.00 0.00 N ATOM 168 CA LEU A 13 -3.368 -1.371 -1.123 1.00 0.00 C ATOM 169 C LEU A 13 -4.585 -2.094 -0.562 1.00 0.00 C ATOM 170 O LEU A 13 -5.484 -2.485 -1.305 1.00 0.00 O ATOM 171 CB LEU A 13 -2.258 -2.363 -1.435 1.00 0.00 C ATOM 172 CG LEU A 13 -1.482 -2.080 -2.720 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.245 -2.960 -2.801 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.371 -2.292 -3.936 1.00 0.00 C ATOM 0 H LEU A 13 -1.970 -0.604 0.220 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.671 -0.869 -2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.557 -2.375 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.691 -3.361 -1.502 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.161 -1.039 -2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.295 -2.744 -3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.401 -2.759 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.543 -4.008 -2.792 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.802 -2.086 -4.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.722 -3.324 -3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.226 -1.618 -3.883 1.00 0.00 H new ATOM 186 N GLY A 14 -4.619 -2.246 0.756 1.00 0.00 N ATOM 187 CA GLY A 14 -5.743 -2.894 1.394 1.00 0.00 C ATOM 188 C GLY A 14 -6.821 -1.890 1.721 1.00 0.00 C ATOM 189 O GLY A 14 -8.006 -2.219 1.768 1.00 0.00 O ATOM 0 H GLY A 14 -3.887 -1.931 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.145 -3.666 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.413 -3.391 2.306 1.00 0.00 H new ATOM 193 N GLY A 15 -6.394 -0.651 1.938 1.00 0.00 N ATOM 194 CA GLY A 15 -7.315 0.414 2.252 1.00 0.00 C ATOM 195 C GLY A 15 -8.064 0.910 1.031 1.00 0.00 C ATOM 196 O GLY A 15 -9.231 1.284 1.124 1.00 0.00 O ATOM 0 H GLY A 15 -5.415 -0.368 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.030 0.064 2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.768 1.243 2.701 1.00 0.00 H new ATOM 200 N LEU A 16 -7.400 0.901 -0.122 1.00 0.00 N ATOM 201 CA LEU A 16 -8.022 1.344 -1.360 1.00 0.00 C ATOM 202 C LEU A 16 -8.954 0.266 -1.890 1.00 0.00 C ATOM 203 O LEU A 16 -9.885 0.543 -2.644 1.00 0.00 O ATOM 204 CB LEU A 16 -6.954 1.672 -2.407 1.00 0.00 C ATOM 205 CG LEU A 16 -7.166 2.988 -3.158 1.00 0.00 C ATOM 206 CD1 LEU A 16 -5.833 3.571 -3.606 1.00 0.00 C ATOM 207 CD2 LEU A 16 -8.089 2.778 -4.349 1.00 0.00 C ATOM 0 H LEU A 16 -6.433 0.592 -0.222 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.600 2.246 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.982 1.705 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.916 0.859 -3.132 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.637 3.700 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.005 4.507 -4.138 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.207 3.760 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.331 2.865 -4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.229 3.724 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.646 2.050 -5.029 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.054 2.409 -4.001 1.00 0.00 H new ATOM 219 N LEU A 17 -8.680 -0.966 -1.481 1.00 0.00 N ATOM 220 CA LEU A 17 -9.456 -2.115 -1.890 1.00 0.00 C ATOM 221 C LEU A 17 -10.768 -2.187 -1.130 1.00 0.00 C ATOM 222 O LEU A 17 -11.725 -2.820 -1.573 1.00 0.00 O ATOM 223 CB LEU A 17 -8.647 -3.394 -1.675 1.00 0.00 C ATOM 224 CG LEU A 17 -8.691 -4.414 -2.821 1.00 0.00 C ATOM 225 CD1 LEU A 17 -10.019 -5.156 -2.832 1.00 0.00 C ATOM 226 CD2 LEU A 17 -8.443 -3.735 -4.162 1.00 0.00 C ATOM 0 H LEU A 17 -7.908 -1.191 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.687 -2.013 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.607 -3.118 -1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.006 -3.880 -0.768 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.895 -5.141 -2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.028 -5.874 -3.652 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.149 -5.683 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.833 -4.443 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.479 -4.478 -4.958 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.210 -2.980 -4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.462 -3.260 -4.153 1.00 0.00 H new ATOM 238 N LYS A 18 -10.793 -1.559 0.035 1.00 0.00 N ATOM 239 CA LYS A 18 -11.965 -1.581 0.874 1.00 0.00 C ATOM 240 C LYS A 18 -13.157 -0.914 0.187 1.00 0.00 C ATOM 241 O LYS A 18 -14.243 -1.491 0.120 1.00 0.00 O ATOM 242 CB LYS A 18 -11.640 -0.943 2.241 1.00 0.00 C ATOM 243 CG LYS A 18 -12.457 0.291 2.596 1.00 0.00 C ATOM 244 CD LYS A 18 -11.577 1.434 3.071 1.00 0.00 C ATOM 245 CE LYS A 18 -11.448 2.503 2.001 1.00 0.00 C ATOM 246 NZ LYS A 18 -12.429 3.606 2.194 1.00 0.00 N ATOM 0 H LYS A 18 -10.009 -1.028 0.416 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.257 -2.617 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.790 -1.693 3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.584 -0.675 2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.029 0.611 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.177 0.039 3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.999 1.870 3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.589 1.053 3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.437 2.910 2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.597 2.053 1.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.365 4.271 1.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.390 3.212 2.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.218 4.107 3.081 1.00 0.00 H new ATOM 260 N LYS A 19 -12.956 0.299 -0.322 1.00 0.00 N ATOM 261 CA LYS A 19 -14.028 1.024 -0.995 1.00 0.00 C ATOM 262 C LYS A 19 -14.017 0.761 -2.499 1.00 0.00 C ATOM 263 O LYS A 19 -14.932 1.161 -3.218 1.00 0.00 O ATOM 264 CB LYS A 19 -13.923 2.526 -0.692 1.00 0.00 C ATOM 265 CG LYS A 19 -13.291 3.352 -1.799 1.00 0.00 C ATOM 266 CD LYS A 19 -11.926 2.821 -2.186 1.00 0.00 C ATOM 267 CE LYS A 19 -10.891 3.108 -1.123 1.00 0.00 C ATOM 268 NZ LYS A 19 -9.889 4.111 -1.577 1.00 0.00 N ATOM 0 H LYS A 19 -12.067 0.797 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.981 0.661 -0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.922 2.914 -0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.341 2.659 0.220 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.943 3.349 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.199 4.388 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.988 1.746 -2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.614 3.272 -3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.387 3.472 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.382 2.183 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.039 4.048 -0.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.632 3.921 -2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.295 5.066 -1.501 1.00 0.00 H new ATOM 282 N ILE A 20 -12.957 0.109 -2.966 1.00 0.00 N ATOM 283 CA ILE A 20 -12.799 -0.188 -4.380 1.00 0.00 C ATOM 284 C ILE A 20 -14.071 -0.792 -4.977 1.00 0.00 C ATOM 285 O ILE A 20 -14.612 -1.743 -4.375 1.00 0.00 O ATOM 286 CB ILE A 20 -11.605 -1.137 -4.616 1.00 0.00 C ATOM 287 CG1 ILE A 20 -11.067 -0.974 -6.040 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.996 -2.585 -4.349 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.564 -0.814 -6.101 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.513 -0.307 -6.039 1.00 0.00 O ATOM 0 H ILE A 20 -12.192 -0.224 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.603 0.758 -4.885 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.814 -0.870 -3.915 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.357 -1.843 -6.631 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.536 -0.104 -6.500 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.136 -3.232 -4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -12.325 -2.688 -3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.807 -2.872 -5.018 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.252 -0.703 -7.139 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.269 0.071 -5.537 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.087 -1.694 -5.670 1.00 0.00 H new