USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0.143 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 94:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 1.817 6.749 0.134 1.00 0.00 N ATOM 134 CA GLY A 10 2.422 6.212 1.386 1.00 0.00 C ATOM 135 C GLY A 10 3.463 5.148 1.034 1.00 0.00 C ATOM 136 O GLY A 10 3.125 4.012 0.766 1.00 0.00 O ATOM 0 HA2 GLY A 10 2.888 7.018 1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.648 5.782 2.021 1.00 0.00 H new ATOM 140 N PRO A 11 4.703 5.557 1.049 1.00 0.00 N ATOM 141 CA PRO A 11 5.816 4.630 0.728 1.00 0.00 C ATOM 142 C PRO A 11 6.044 3.650 1.881 1.00 0.00 C ATOM 143 O PRO A 11 6.214 2.464 1.676 1.00 0.00 O ATOM 144 CB PRO A 11 7.015 5.559 0.559 1.00 0.00 C ATOM 145 CG PRO A 11 6.680 6.776 1.360 1.00 0.00 C ATOM 146 CD PRO A 11 5.178 6.908 1.363 1.00 0.00 C ATOM 0 HA PRO A 11 5.626 4.020 -0.155 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.931 5.090 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.175 5.809 -0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.060 6.684 2.377 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.143 7.662 0.926 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.809 7.246 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.839 7.632 0.622 1.00 0.00 H new ATOM 154 N SER A 12 6.051 4.135 3.092 1.00 0.00 N ATOM 155 CA SER A 12 6.270 3.231 4.257 1.00 0.00 C ATOM 156 C SER A 12 5.114 2.233 4.379 1.00 0.00 C ATOM 157 O SER A 12 5.267 1.058 4.117 1.00 0.00 O ATOM 158 CB SER A 12 6.310 4.153 5.475 1.00 0.00 C ATOM 159 OG SER A 12 5.393 5.223 5.284 1.00 0.00 O ATOM 0 H SER A 12 5.915 5.118 3.326 1.00 0.00 H new ATOM 0 HA SER A 12 7.185 2.647 4.157 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.054 3.596 6.376 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.318 4.543 5.617 1.00 0.00 H new ATOM 0 HG SER A 12 5.415 5.816 6.064 1.00 0.00 H new ATOM 165 N VAL A 13 3.960 2.695 4.774 1.00 0.00 N ATOM 166 CA VAL A 13 2.795 1.775 4.911 1.00 0.00 C ATOM 167 C VAL A 13 2.739 0.815 3.721 1.00 0.00 C ATOM 168 O VAL A 13 2.294 -0.310 3.837 1.00 0.00 O ATOM 169 CB VAL A 13 1.569 2.688 4.925 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.299 1.839 4.847 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.558 3.504 6.220 1.00 0.00 C ATOM 0 H VAL A 13 3.773 3.670 5.008 1.00 0.00 H new ATOM 0 HA VAL A 13 2.855 1.162 5.810 1.00 0.00 H new ATOM 0 HB VAL A 13 1.608 3.362 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.575 2.490 4.857 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.307 1.256 3.926 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.259 1.165 5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.684 4.156 6.232 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.519 2.829 7.075 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.463 4.109 6.277 1.00 0.00 H new ATOM 181 N TRP A 14 3.189 1.249 2.575 1.00 0.00 N ATOM 182 CA TRP A 14 3.165 0.360 1.378 1.00 0.00 C ATOM 183 C TRP A 14 4.094 -0.837 1.593 1.00 0.00 C ATOM 184 O TRP A 14 3.681 -1.977 1.516 1.00 0.00 O ATOM 185 CB TRP A 14 3.666 1.233 0.228 1.00 0.00 C ATOM 186 CG TRP A 14 4.012 0.370 -0.944 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.262 0.169 -1.418 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.121 -0.407 -1.798 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.196 -0.682 -2.507 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.898 -1.064 -2.779 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.728 -0.602 -1.813 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.315 -1.888 -3.744 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.137 -1.431 -2.782 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.930 -2.072 -3.746 1.00 0.00 C ATOM 0 H TRP A 14 3.572 2.181 2.416 1.00 0.00 H new ATOM 0 HA TRP A 14 2.172 -0.042 1.179 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.900 1.956 -0.053 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.540 1.802 0.544 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.165 0.602 -1.013 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.007 -0.989 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.109 -0.112 -1.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.930 -2.379 -4.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.067 -1.575 -2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.470 -2.707 -4.489 1.00 0.00 H new ATOM 205 N ALA A 15 5.346 -0.588 1.868 1.00 0.00 N ATOM 206 CA ALA A 15 6.296 -1.716 2.093 1.00 0.00 C ATOM 207 C ALA A 15 5.754 -2.644 3.181 1.00 0.00 C ATOM 208 O ALA A 15 6.025 -3.829 3.194 1.00 0.00 O ATOM 209 CB ALA A 15 7.598 -1.054 2.546 1.00 0.00 C ATOM 0 H ALA A 15 5.751 0.345 1.946 1.00 0.00 H new ATOM 0 HA ALA A 15 6.442 -2.323 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.350 -1.821 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.953 -0.379 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.420 -0.490 3.462 1.00 0.00 H new ATOM 215 N TYR A 16 4.984 -2.116 4.093 1.00 0.00 N ATOM 216 CA TYR A 16 4.417 -2.968 5.177 1.00 0.00 C ATOM 217 C TYR A 16 3.373 -3.922 4.595 1.00 0.00 C ATOM 218 O TYR A 16 3.375 -5.106 4.868 1.00 0.00 O ATOM 219 CB TYR A 16 3.765 -1.986 6.150 1.00 0.00 C ATOM 220 CG TYR A 16 3.391 -2.708 7.423 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.387 -3.294 8.214 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.049 -2.791 7.813 1.00 0.00 C ATOM 223 CE1 TYR A 16 4.041 -3.961 9.395 1.00 0.00 C ATOM 224 CE2 TYR A 16 1.703 -3.458 8.994 1.00 0.00 C ATOM 225 CZ TYR A 16 2.698 -4.043 9.785 1.00 0.00 C ATOM 226 OH TYR A 16 2.357 -4.701 10.949 1.00 0.00 O ATOM 0 H TYR A 16 4.723 -1.131 4.134 1.00 0.00 H new ATOM 0 HA TYR A 16 5.174 -3.581 5.666 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.451 -1.168 6.372 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.878 -1.544 5.697 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.422 -3.231 7.913 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.281 -2.340 7.203 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.809 -4.412 10.005 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.668 -3.521 9.295 1.00 0.00 H new ATOM 0 HH TYR A 16 1.386 -4.664 11.073 1.00 0.00 H new ATOM 236 N LEU A 17 2.480 -3.413 3.790 1.00 0.00 N ATOM 237 CA LEU A 17 1.435 -4.287 3.186 1.00 0.00 C ATOM 238 C LEU A 17 2.092 -5.296 2.233 1.00 0.00 C ATOM 239 O LEU A 17 1.538 -6.336 1.935 1.00 0.00 O ATOM 240 CB LEU A 17 0.492 -3.310 2.453 1.00 0.00 C ATOM 241 CG LEU A 17 0.445 -3.597 0.946 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.412 -4.837 0.687 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.168 -2.396 0.220 1.00 0.00 C ATOM 0 H LEU A 17 2.429 -2.429 3.525 1.00 0.00 H new ATOM 0 HA LEU A 17 0.887 -4.882 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.512 -3.389 2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.827 -2.286 2.619 1.00 0.00 H new ATOM 0 HG LEU A 17 1.456 -3.771 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.445 -5.040 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.020 -5.693 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.423 -4.663 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.203 -2.597 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.179 -2.224 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.441 -1.511 0.403 1.00 0.00 H new ATOM 255 N VAL A 18 3.270 -4.996 1.762 1.00 0.00 N ATOM 256 CA VAL A 18 3.966 -5.935 0.836 1.00 0.00 C ATOM 257 C VAL A 18 4.585 -7.087 1.629 1.00 0.00 C ATOM 258 O VAL A 18 4.381 -8.246 1.324 1.00 0.00 O ATOM 259 CB VAL A 18 5.057 -5.099 0.166 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.989 -6.016 -0.627 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.412 -4.086 -0.783 1.00 0.00 C ATOM 0 H VAL A 18 3.782 -4.141 1.978 1.00 0.00 H new ATOM 0 HA VAL A 18 3.287 -6.376 0.106 1.00 0.00 H new ATOM 0 HB VAL A 18 5.629 -4.571 0.929 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.767 -5.420 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.449 -6.739 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.417 -6.544 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.189 -3.489 -1.261 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.840 -4.615 -1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.747 -3.431 -0.219 1.00 0.00 H new ATOM 271 N ALA A 19 5.342 -6.777 2.647 1.00 0.00 N ATOM 272 CA ALA A 19 5.974 -7.854 3.462 1.00 0.00 C ATOM 273 C ALA A 19 4.901 -8.773 4.052 1.00 0.00 C ATOM 274 O ALA A 19 5.062 -9.976 4.106 1.00 0.00 O ATOM 275 CB ALA A 19 6.723 -7.120 4.575 1.00 0.00 C ATOM 0 H ALA A 19 5.550 -5.825 2.949 1.00 0.00 H new ATOM 0 HA ALA A 19 6.638 -8.483 2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.217 -7.846 5.221 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.469 -6.458 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.017 -6.533 5.163 1.00 0.00 H new ATOM 281 N LEU A 20 3.808 -8.215 4.497 1.00 0.00 N ATOM 282 CA LEU A 20 2.727 -9.058 5.085 1.00 0.00 C ATOM 283 C LEU A 20 2.103 -9.949 4.007 1.00 0.00 C ATOM 284 O LEU A 20 2.010 -11.151 4.159 1.00 0.00 O ATOM 285 CB LEU A 20 1.696 -8.065 5.623 1.00 0.00 C ATOM 286 CG LEU A 20 1.537 -8.261 7.131 1.00 0.00 C ATOM 287 CD1 LEU A 20 0.483 -7.288 7.663 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.090 -9.697 7.412 1.00 0.00 C ATOM 0 H LEU A 20 3.617 -7.213 4.479 1.00 0.00 H new ATOM 0 HA LEU A 20 3.101 -9.720 5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.013 -7.044 5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.738 -8.212 5.124 1.00 0.00 H new ATOM 0 HG LEU A 20 2.490 -8.072 7.625 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.369 -7.427 8.738 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.798 -6.264 7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.470 -7.478 7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.976 -9.839 8.487 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.137 -9.885 6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.839 -10.392 7.032 1.00 0.00 H new ATOM 300 N VAL A 21 1.674 -9.369 2.919 1.00 0.00 N ATOM 301 CA VAL A 21 1.056 -10.183 1.834 1.00 0.00 C ATOM 302 C VAL A 21 2.061 -11.206 1.298 1.00 0.00 C ATOM 303 O VAL A 21 1.693 -12.203 0.708 1.00 0.00 O ATOM 304 CB VAL A 21 0.687 -9.177 0.745 1.00 0.00 C ATOM 305 CG1 VAL A 21 0.161 -9.922 -0.483 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.397 -8.232 1.271 1.00 0.00 C ATOM 0 H VAL A 21 1.725 -8.367 2.735 1.00 0.00 H new ATOM 0 HA VAL A 21 0.189 -10.743 2.184 1.00 0.00 H new ATOM 0 HB VAL A 21 1.570 -8.601 0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.102 -9.204 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.932 -10.595 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.722 -10.499 -0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.661 -7.514 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.280 -8.809 1.547 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.023 -7.700 2.146 1.00 0.00 H new ATOM 316 N GLY A 22 3.328 -10.967 1.496 1.00 0.00 N ATOM 317 CA GLY A 22 4.354 -11.925 0.996 1.00 0.00 C ATOM 318 C GLY A 22 4.335 -13.192 1.851 1.00 0.00 C ATOM 319 O GLY A 22 4.213 -14.291 1.347 1.00 0.00 O ATOM 0 H GLY A 22 3.697 -10.150 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.155 -12.175 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.342 -11.466 1.031 1.00 0.00 H new ATOM 323 N ALA A 23 4.453 -13.050 3.144 1.00 0.00 N ATOM 324 CA ALA A 23 4.440 -14.248 4.031 1.00 0.00 C ATOM 325 C ALA A 23 3.191 -15.092 3.763 1.00 0.00 C ATOM 326 O ALA A 23 3.243 -16.306 3.742 1.00 0.00 O ATOM 327 CB ALA A 23 4.417 -13.689 5.453 1.00 0.00 C ATOM 0 H ALA A 23 4.558 -12.156 3.624 1.00 0.00 H new ATOM 0 HA ALA A 23 5.301 -14.895 3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.406 -14.512 6.167 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.304 -13.077 5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.524 -13.079 5.590 1.00 0.00 H new ATOM 333 N ALA A 24 2.068 -14.460 3.559 1.00 0.00 N ATOM 334 CA ALA A 24 0.817 -15.227 3.293 1.00 0.00 C ATOM 335 C ALA A 24 0.887 -15.892 1.915 1.00 0.00 C ATOM 336 O ALA A 24 0.362 -16.967 1.707 1.00 0.00 O ATOM 337 CB ALA A 24 -0.303 -14.187 3.331 1.00 0.00 C ATOM 0 H ALA A 24 1.962 -13.446 3.565 1.00 0.00 H new ATOM 0 HA ALA A 24 0.658 -16.022 4.021 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.259 -14.675 3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.325 -13.711 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.125 -13.432 2.565 1.00 0.00 H new ATOM 343 N ALA A 25 1.532 -15.259 0.974 1.00 0.00 N ATOM 344 CA ALA A 25 1.634 -15.857 -0.389 1.00 0.00 C ATOM 345 C ALA A 25 2.632 -17.016 -0.383 1.00 0.00 C ATOM 346 O ALA A 25 2.651 -17.839 -1.277 1.00 0.00 O ATOM 347 CB ALA A 25 2.133 -14.722 -1.285 1.00 0.00 C ATOM 0 H ALA A 25 1.992 -14.356 1.088 1.00 0.00 H new ATOM 0 HA ALA A 25 0.682 -16.260 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.234 -15.084 -2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.419 -13.898 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.101 -14.374 -0.926 1.00 0.00 H new ATOM 353 N VAL A 26 3.461 -17.087 0.621 1.00 0.00 N ATOM 354 CA VAL A 26 4.458 -18.194 0.688 1.00 0.00 C ATOM 355 C VAL A 26 3.951 -19.306 1.609 1.00 0.00 C ATOM 356 O VAL A 26 4.465 -20.406 1.611 1.00 0.00 O ATOM 357 CB VAL A 26 5.721 -17.555 1.264 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.871 -18.563 1.213 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.090 -16.322 0.436 1.00 0.00 C ATOM 0 H VAL A 26 3.492 -16.427 1.398 1.00 0.00 H new ATOM 0 HA VAL A 26 4.639 -18.647 -0.287 1.00 0.00 H new ATOM 0 HB VAL A 26 5.540 -17.260 2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.772 -18.108 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.609 -19.443 1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.052 -18.857 0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.991 -15.865 0.846 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.271 -16.618 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.271 -15.603 0.469 1.00 0.00 H new ATOM 369 N THR A 27 2.943 -19.027 2.390 1.00 0.00 N ATOM 370 CA THR A 27 2.402 -20.068 3.309 1.00 0.00 C ATOM 371 C THR A 27 1.230 -20.796 2.648 1.00 0.00 C ATOM 372 O THR A 27 0.933 -21.931 2.965 1.00 0.00 O ATOM 373 CB THR A 27 1.930 -19.298 4.545 1.00 0.00 C ATOM 374 OG1 THR A 27 3.032 -18.608 5.118 1.00 0.00 O ATOM 375 CG2 THR A 27 1.350 -20.277 5.566 1.00 0.00 C ATOM 0 H THR A 27 2.471 -18.124 2.431 1.00 0.00 H new ATOM 0 HA THR A 27 3.144 -20.825 3.561 1.00 0.00 H new ATOM 0 HB THR A 27 1.161 -18.581 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.064 -17.694 4.767 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.014 -19.728 6.446 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.506 -20.806 5.124 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.116 -20.996 5.857 1.00 0.00 H new