USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 14 GLN : amide:sc= -0.093 X(o=-0.093,f=-0.093) USER MOD Single : A 15 GLN : amide:sc= -0.419 K(o=-0.42,f=-1.2) USER MOD Single : A 17 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 18 SER OG : rot -90:sc= -1.67! USER MOD Single : A 23 CYS SG : rot -176:sc= -1.06 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.782 -30.879 10.831 1.00 0.00 N ATOM 176 CA LEU A 12 22.252 -30.328 9.556 1.00 0.00 C ATOM 177 C LEU A 12 20.840 -30.878 9.337 1.00 0.00 C ATOM 178 O LEU A 12 19.897 -30.133 9.158 1.00 0.00 O ATOM 179 CB LEU A 12 23.177 -30.726 8.384 1.00 0.00 C ATOM 180 CG LEU A 12 24.274 -29.664 8.140 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.702 -28.492 7.325 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.850 -29.147 9.474 1.00 0.00 C ATOM 0 HA LEU A 12 22.216 -29.240 9.604 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.642 -31.688 8.597 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.584 -30.852 7.478 1.00 0.00 H new ATOM 0 HG LEU A 12 25.082 -30.132 7.578 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.482 -27.749 7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.340 -28.859 6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.878 -28.036 7.873 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.619 -28.401 9.273 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.052 -28.696 10.064 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.286 -29.978 10.029 1.00 0.00 H new ATOM 194 N ILE A 13 20.679 -32.173 9.368 1.00 0.00 N ATOM 195 CA ILE A 13 19.318 -32.745 9.181 1.00 0.00 C ATOM 196 C ILE A 13 18.382 -32.077 10.189 1.00 0.00 C ATOM 197 O ILE A 13 17.327 -31.584 9.843 1.00 0.00 O ATOM 198 CB ILE A 13 19.354 -34.256 9.428 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.134 -34.936 8.300 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.926 -34.808 9.462 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.450 -36.380 8.696 1.00 0.00 C ATOM 0 H ILE A 13 21.425 -32.853 9.513 1.00 0.00 H new ATOM 0 HA ILE A 13 18.968 -32.567 8.164 1.00 0.00 H new ATOM 0 HB ILE A 13 19.841 -34.454 10.383 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.551 -34.920 7.379 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.057 -34.392 8.102 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.956 -35.883 9.638 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.368 -34.324 10.264 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.436 -34.610 8.508 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.005 -36.864 7.893 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.050 -36.385 9.606 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.520 -36.921 8.872 1.00 0.00 H new ATOM 213 N GLN A 14 18.777 -32.043 11.431 1.00 0.00 N ATOM 214 CA GLN A 14 17.934 -31.395 12.467 1.00 0.00 C ATOM 215 C GLN A 14 17.704 -29.935 12.073 1.00 0.00 C ATOM 216 O GLN A 14 16.585 -29.465 12.004 1.00 0.00 O ATOM 217 CB GLN A 14 18.662 -31.453 13.808 1.00 0.00 C ATOM 218 CG GLN A 14 18.805 -32.911 14.252 1.00 0.00 C ATOM 219 CD GLN A 14 17.452 -33.432 14.737 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.999 -33.073 15.807 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.783 -34.268 13.992 1.00 0.00 N ATOM 0 H GLN A 14 19.653 -32.439 11.772 1.00 0.00 H new ATOM 0 HA GLN A 14 16.976 -31.909 12.550 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.645 -30.991 13.720 1.00 0.00 H new ATOM 0 HB3 GLN A 14 18.110 -30.886 14.558 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.166 -33.521 13.424 1.00 0.00 H new ATOM 0 HG3 GLN A 14 19.544 -32.988 15.050 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.164 -34.569 13.095 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.879 -34.621 14.307 1.00 0.00 H new ATOM 230 N GLN A 15 18.762 -29.215 11.810 1.00 0.00 N ATOM 231 CA GLN A 15 18.615 -27.784 11.416 1.00 0.00 C ATOM 232 C GLN A 15 17.718 -27.690 10.178 1.00 0.00 C ATOM 233 O GLN A 15 16.688 -27.052 10.193 1.00 0.00 O ATOM 234 CB GLN A 15 19.990 -27.192 11.092 1.00 0.00 C ATOM 235 CG GLN A 15 20.760 -26.947 12.392 1.00 0.00 C ATOM 236 CD GLN A 15 20.171 -25.736 13.117 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.214 -25.861 13.856 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.707 -24.559 12.939 1.00 0.00 N ATOM 0 H GLN A 15 19.722 -29.557 11.851 1.00 0.00 H new ATOM 0 HA GLN A 15 18.168 -27.227 12.239 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.548 -27.872 10.449 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.875 -26.257 10.543 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.705 -27.828 13.031 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.814 -26.776 12.175 1.00 0.00 H new ATOM 0 HE21 GLN A 15 21.510 -24.453 12.319 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.323 -23.746 13.420 1.00 0.00 H new ATOM 247 N ALA A 16 18.097 -28.326 9.106 1.00 0.00 N ATOM 248 CA ALA A 16 17.258 -28.267 7.877 1.00 0.00 C ATOM 249 C ALA A 16 15.862 -28.814 8.186 1.00 0.00 C ATOM 250 O ALA A 16 14.869 -28.321 7.690 1.00 0.00 O ATOM 251 CB ALA A 16 17.904 -29.105 6.777 1.00 0.00 C ATOM 0 H ALA A 16 18.948 -28.882 9.027 1.00 0.00 H new ATOM 0 HA ALA A 16 17.176 -27.233 7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.289 -29.061 5.878 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.897 -28.713 6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.988 -30.140 7.109 1.00 0.00 H new ATOM 257 N THR A 17 15.777 -29.818 9.014 1.00 0.00 N ATOM 258 CA THR A 17 14.440 -30.379 9.361 1.00 0.00 C ATOM 259 C THR A 17 13.659 -29.323 10.143 1.00 0.00 C ATOM 260 O THR A 17 12.563 -28.950 9.782 1.00 0.00 O ATOM 261 CB THR A 17 14.616 -31.633 10.225 1.00 0.00 C ATOM 262 OG1 THR A 17 15.141 -32.686 9.428 1.00 0.00 O ATOM 263 CG2 THR A 17 13.265 -32.057 10.812 1.00 0.00 C ATOM 0 H THR A 17 16.571 -30.273 9.464 1.00 0.00 H new ATOM 0 HA THR A 17 13.900 -30.648 8.453 1.00 0.00 H new ATOM 0 HB THR A 17 15.305 -31.414 11.040 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.088 -32.514 9.241 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.398 -32.949 11.425 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.866 -31.250 11.427 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.568 -32.274 10.002 1.00 0.00 H new ATOM 271 N SER A 18 14.223 -28.846 11.218 1.00 0.00 N ATOM 272 CA SER A 18 13.531 -27.815 12.041 1.00 0.00 C ATOM 273 C SER A 18 12.898 -26.753 11.129 1.00 0.00 C ATOM 274 O SER A 18 11.693 -26.691 10.980 1.00 0.00 O ATOM 275 CB SER A 18 14.561 -27.167 12.982 1.00 0.00 C ATOM 276 OG SER A 18 15.837 -27.202 12.366 1.00 0.00 O ATOM 0 H SER A 18 15.140 -29.128 11.564 1.00 0.00 H new ATOM 0 HA SER A 18 12.737 -28.277 12.628 1.00 0.00 H new ATOM 0 HB2 SER A 18 14.276 -26.138 13.200 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.588 -27.698 13.933 1.00 0.00 H new ATOM 0 HG SER A 18 16.296 -28.033 12.611 1.00 0.00 H new ATOM 282 N ILE A 19 13.695 -25.913 10.531 1.00 0.00 N ATOM 283 CA ILE A 19 13.167 -24.838 9.642 1.00 0.00 C ATOM 284 C ILE A 19 11.989 -25.328 8.777 1.00 0.00 C ATOM 285 O ILE A 19 10.981 -24.660 8.677 1.00 0.00 O ATOM 286 CB ILE A 19 14.349 -24.352 8.760 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.158 -23.287 9.518 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.858 -23.743 7.442 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.882 -23.916 10.710 1.00 0.00 C ATOM 0 H ILE A 19 14.711 -25.926 10.622 1.00 0.00 H new ATOM 0 HA ILE A 19 12.771 -24.020 10.243 1.00 0.00 H new ATOM 0 HB ILE A 19 14.969 -25.220 8.535 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.882 -22.825 8.847 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.494 -22.495 9.864 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.714 -23.414 6.852 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.297 -24.491 6.882 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.214 -22.890 7.653 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.450 -23.149 11.236 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.151 -24.356 11.389 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.561 -24.691 10.355 1.00 0.00 H new ATOM 301 N GLU A 20 12.102 -26.457 8.132 1.00 0.00 N ATOM 302 CA GLU A 20 10.974 -26.920 7.263 1.00 0.00 C ATOM 303 C GLU A 20 9.631 -26.786 7.996 1.00 0.00 C ATOM 304 O GLU A 20 8.711 -26.163 7.506 1.00 0.00 O ATOM 305 CB GLU A 20 11.187 -28.385 6.857 1.00 0.00 C ATOM 306 CG GLU A 20 12.268 -28.470 5.777 1.00 0.00 C ATOM 307 CD GLU A 20 12.592 -29.939 5.496 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.873 -30.790 5.992 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.553 -30.187 4.786 1.00 0.00 O ATOM 0 H GLU A 20 12.913 -27.074 8.165 1.00 0.00 H new ATOM 0 HA GLU A 20 10.954 -26.293 6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.481 -28.974 7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.254 -28.809 6.485 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.926 -27.981 4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.165 -27.944 6.103 1.00 0.00 H new ATOM 316 N ARG A 21 9.496 -27.382 9.150 1.00 0.00 N ATOM 317 CA ARG A 21 8.201 -27.305 9.886 1.00 0.00 C ATOM 318 C ARG A 21 8.128 -26.028 10.736 1.00 0.00 C ATOM 319 O ARG A 21 7.061 -25.590 11.117 1.00 0.00 O ATOM 320 CB ARG A 21 8.065 -28.537 10.792 1.00 0.00 C ATOM 321 CG ARG A 21 8.624 -29.771 10.074 1.00 0.00 C ATOM 322 CD ARG A 21 7.941 -29.931 8.714 1.00 0.00 C ATOM 323 NE ARG A 21 8.291 -31.258 8.131 1.00 0.00 N ATOM 324 CZ ARG A 21 7.828 -32.352 8.671 1.00 0.00 C ATOM 325 NH1 ARG A 21 8.524 -32.976 9.581 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.669 -32.822 8.299 1.00 0.00 N ATOM 0 H ARG A 21 10.227 -27.919 9.615 1.00 0.00 H new ATOM 0 HA ARG A 21 7.386 -27.280 9.162 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.602 -28.374 11.727 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.018 -28.697 11.049 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.701 -29.669 9.941 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.461 -30.662 10.681 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.860 -29.846 8.826 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.256 -29.133 8.042 1.00 0.00 H new ATOM 0 HE ARG A 21 8.893 -31.311 7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.430 -32.609 9.871 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.162 -33.831 10.003 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.126 -32.334 7.587 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.306 -33.677 8.721 1.00 0.00 H new ATOM 340 N LEU A 22 9.248 -25.440 11.053 1.00 0.00 N ATOM 341 CA LEU A 22 9.237 -24.204 11.897 1.00 0.00 C ATOM 342 C LEU A 22 9.016 -22.957 11.025 1.00 0.00 C ATOM 343 O LEU A 22 8.424 -21.993 11.455 1.00 0.00 O ATOM 344 CB LEU A 22 10.594 -24.095 12.625 1.00 0.00 C ATOM 345 CG LEU A 22 10.534 -24.806 13.988 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.189 -26.287 13.791 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.895 -24.684 14.703 1.00 0.00 C ATOM 0 H LEU A 22 10.173 -25.759 10.766 1.00 0.00 H new ATOM 0 HA LEU A 22 8.423 -24.265 12.620 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.379 -24.538 12.012 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.854 -23.046 12.767 1.00 0.00 H new ATOM 0 HG LEU A 22 9.763 -24.336 14.598 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.148 -26.783 14.761 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.220 -26.373 13.299 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.953 -26.759 13.173 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.846 -25.189 15.667 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.670 -25.145 14.091 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.132 -23.631 14.857 1.00 0.00 H new ATOM 359 N CYS A 23 9.508 -22.962 9.822 1.00 0.00 N ATOM 360 CA CYS A 23 9.353 -21.767 8.940 1.00 0.00 C ATOM 361 C CYS A 23 8.143 -21.914 8.011 1.00 0.00 C ATOM 362 O CYS A 23 7.692 -20.950 7.425 1.00 0.00 O ATOM 363 CB CYS A 23 10.612 -21.616 8.108 1.00 0.00 C ATOM 364 SG CYS A 23 11.990 -21.114 9.176 1.00 0.00 S ATOM 0 H CYS A 23 10.014 -23.744 9.406 1.00 0.00 H new ATOM 0 HA CYS A 23 9.193 -20.887 9.563 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.847 -22.558 7.612 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.456 -20.874 7.325 1.00 0.00 H new ATOM 0 HG CYS A 23 13.048 -20.905 8.450 1.00 0.00 H new