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 X(o=0,f=-0.38) USER MOD Single : A 15 GLN : amide:sc= -0.145 X(o=-0.15,f=-0.15) USER MOD Single : A 17 THR OG1 : rot 70:sc= 1.2 USER MOD Single : A 18 SER OG : rot -45:sc= -0.0222! USER MOD Single : A 23 CYS SG : rot -175:sc= -1.5 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.613 -31.269 11.159 1.00 0.00 N ATOM 176 CA LEU A 12 22.172 -30.679 9.869 1.00 0.00 C ATOM 177 C LEU A 12 20.778 -31.219 9.544 1.00 0.00 C ATOM 178 O LEU A 12 19.854 -30.468 9.302 1.00 0.00 O ATOM 179 CB LEU A 12 23.172 -31.057 8.759 1.00 0.00 C ATOM 180 CG LEU A 12 24.288 -29.994 8.645 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.760 -28.721 7.956 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.830 -29.637 10.044 1.00 0.00 C ATOM 0 HA LEU A 12 22.134 -29.592 9.939 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.611 -32.031 8.974 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.649 -31.147 7.807 1.00 0.00 H new ATOM 0 HG LEU A 12 25.094 -30.412 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.562 -27.986 7.886 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.407 -28.969 6.955 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.937 -28.306 8.539 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.616 -28.887 9.949 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.021 -29.240 10.657 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.237 -30.531 10.516 1.00 0.00 H new ATOM 194 N ILE A 13 20.610 -32.512 9.556 1.00 0.00 N ATOM 195 CA ILE A 13 19.267 -33.079 9.271 1.00 0.00 C ATOM 196 C ILE A 13 18.269 -32.447 10.240 1.00 0.00 C ATOM 197 O ILE A 13 17.238 -31.941 9.845 1.00 0.00 O ATOM 198 CB ILE A 13 19.295 -34.596 9.467 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.182 -35.229 8.391 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.876 -35.154 9.349 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.436 -36.696 8.735 1.00 0.00 C ATOM 0 H ILE A 13 21.342 -33.196 9.750 1.00 0.00 H new ATOM 0 HA ILE A 13 18.977 -32.867 8.242 1.00 0.00 H new ATOM 0 HB ILE A 13 19.694 -34.828 10.454 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.700 -35.152 7.416 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.128 -34.692 8.323 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.897 -36.235 9.489 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.243 -34.702 10.112 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.475 -34.924 8.362 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.067 -37.145 7.968 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.936 -36.762 9.701 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.486 -37.229 8.781 1.00 0.00 H new ATOM 213 N GLN A 14 18.582 -32.460 11.509 1.00 0.00 N ATOM 214 CA GLN A 14 17.671 -31.849 12.511 1.00 0.00 C ATOM 215 C GLN A 14 17.501 -30.359 12.188 1.00 0.00 C ATOM 216 O GLN A 14 16.399 -29.851 12.105 1.00 0.00 O ATOM 217 CB GLN A 14 18.278 -32.009 13.906 1.00 0.00 C ATOM 218 CG GLN A 14 18.119 -33.458 14.372 1.00 0.00 C ATOM 219 CD GLN A 14 18.703 -33.613 15.777 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.767 -33.104 16.065 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.046 -34.302 16.671 1.00 0.00 N ATOM 0 H GLN A 14 19.434 -32.870 11.892 1.00 0.00 H new ATOM 0 HA GLN A 14 16.699 -32.341 12.482 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.333 -31.736 13.888 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.786 -31.335 14.607 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.065 -33.737 14.373 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.626 -34.131 13.680 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.152 -34.730 16.429 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.427 -34.412 17.611 1.00 0.00 H new ATOM 230 N GLN A 15 18.588 -29.658 12.000 1.00 0.00 N ATOM 231 CA GLN A 15 18.502 -28.203 11.677 1.00 0.00 C ATOM 232 C GLN A 15 17.718 -28.013 10.377 1.00 0.00 C ATOM 233 O GLN A 15 16.700 -27.351 10.348 1.00 0.00 O ATOM 234 CB GLN A 15 19.912 -27.629 11.511 1.00 0.00 C ATOM 235 CG GLN A 15 20.570 -27.467 12.884 1.00 0.00 C ATOM 236 CD GLN A 15 19.986 -26.244 13.593 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.231 -26.376 14.535 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.307 -25.049 13.178 1.00 0.00 N ATOM 0 H GLN A 15 19.535 -30.032 12.056 1.00 0.00 H new ATOM 0 HA GLN A 15 17.992 -27.683 12.488 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.512 -28.290 10.885 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.865 -26.665 11.004 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.405 -28.361 13.485 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.648 -27.354 12.770 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.941 -24.937 12.387 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.924 -24.227 13.645 1.00 0.00 H new ATOM 247 N ALA A 16 18.173 -28.589 9.298 1.00 0.00 N ATOM 248 CA ALA A 16 17.433 -28.434 8.015 1.00 0.00 C ATOM 249 C ALA A 16 16.002 -28.933 8.211 1.00 0.00 C ATOM 250 O ALA A 16 15.070 -28.432 7.617 1.00 0.00 O ATOM 251 CB ALA A 16 18.118 -29.249 6.921 1.00 0.00 C ATOM 0 H ALA A 16 19.019 -29.156 9.249 1.00 0.00 H new ATOM 0 HA ALA A 16 17.423 -27.385 7.718 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.573 -29.132 5.985 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.141 -28.896 6.791 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.130 -30.301 7.205 1.00 0.00 H new ATOM 257 N THR A 17 15.821 -29.895 9.073 1.00 0.00 N ATOM 258 CA THR A 17 14.447 -30.396 9.340 1.00 0.00 C ATOM 259 C THR A 17 13.732 -29.331 10.160 1.00 0.00 C ATOM 260 O THR A 17 12.644 -28.902 9.837 1.00 0.00 O ATOM 261 CB THR A 17 14.504 -31.704 10.136 1.00 0.00 C ATOM 262 OG1 THR A 17 14.938 -32.757 9.287 1.00 0.00 O ATOM 263 CG2 THR A 17 13.117 -32.037 10.700 1.00 0.00 C ATOM 0 H THR A 17 16.563 -30.353 9.602 1.00 0.00 H new ATOM 0 HA THR A 17 13.923 -30.591 8.404 1.00 0.00 H new ATOM 0 HB THR A 17 15.205 -31.589 10.962 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.884 -32.629 9.065 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.168 -32.968 11.264 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.789 -31.232 11.357 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.408 -32.148 9.880 1.00 0.00 H new ATOM 271 N SER A 18 14.349 -28.902 11.227 1.00 0.00 N ATOM 272 CA SER A 18 13.726 -27.859 12.081 1.00 0.00 C ATOM 273 C SER A 18 13.179 -26.739 11.184 1.00 0.00 C ATOM 274 O SER A 18 11.985 -26.602 11.017 1.00 0.00 O ATOM 275 CB SER A 18 14.776 -27.309 13.050 1.00 0.00 C ATOM 276 OG SER A 18 15.735 -26.549 12.333 1.00 0.00 O ATOM 0 H SER A 18 15.261 -29.232 11.543 1.00 0.00 H new ATOM 0 HA SER A 18 12.904 -28.283 12.658 1.00 0.00 H new ATOM 0 HB2 SER A 18 14.297 -26.688 13.807 1.00 0.00 H new ATOM 0 HB3 SER A 18 15.266 -28.129 13.575 1.00 0.00 H new ATOM 0 HG SER A 18 15.996 -27.033 11.522 1.00 0.00 H new ATOM 282 N ILE A 19 14.028 -25.943 10.595 1.00 0.00 N ATOM 283 CA ILE A 19 13.553 -24.846 9.712 1.00 0.00 C ATOM 284 C ILE A 19 12.426 -25.318 8.775 1.00 0.00 C ATOM 285 O ILE A 19 11.426 -24.648 8.632 1.00 0.00 O ATOM 286 CB ILE A 19 14.780 -24.354 8.897 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.537 -23.285 9.698 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.351 -23.757 7.546 1.00 0.00 C ATOM 289 CD1 ILE A 19 16.161 -23.898 10.950 1.00 0.00 C ATOM 0 H ILE A 19 15.041 -26.008 10.690 1.00 0.00 H new ATOM 0 HA ILE A 19 13.133 -24.038 10.311 1.00 0.00 H new ATOM 0 HB ILE A 19 15.424 -25.213 8.709 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.315 -22.840 9.077 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.855 -22.482 9.980 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.233 -23.422 7.000 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.829 -24.515 6.962 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.687 -22.910 7.717 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.694 -23.127 11.506 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.377 -24.321 11.577 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.859 -24.684 10.661 1.00 0.00 H new ATOM 301 N GLU A 20 12.573 -26.436 8.124 1.00 0.00 N ATOM 302 CA GLU A 20 11.493 -26.881 7.191 1.00 0.00 C ATOM 303 C GLU A 20 10.121 -26.775 7.871 1.00 0.00 C ATOM 304 O GLU A 20 9.220 -26.140 7.363 1.00 0.00 O ATOM 305 CB GLU A 20 11.748 -28.329 6.746 1.00 0.00 C ATOM 306 CG GLU A 20 12.829 -28.355 5.656 1.00 0.00 C ATOM 307 CD GLU A 20 12.223 -27.916 4.320 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.562 -28.730 3.695 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.432 -26.775 3.943 1.00 0.00 O ATOM 0 H GLU A 20 13.380 -27.056 8.193 1.00 0.00 H new ATOM 0 HA GLU A 20 11.499 -26.232 6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.063 -28.931 7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.826 -28.771 6.368 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.651 -27.693 5.929 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.245 -29.359 5.566 1.00 0.00 H new ATOM 316 N ARG A 21 9.939 -27.409 8.997 1.00 0.00 N ATOM 317 CA ARG A 21 8.612 -27.361 9.676 1.00 0.00 C ATOM 318 C ARG A 21 8.465 -26.076 10.504 1.00 0.00 C ATOM 319 O ARG A 21 7.367 -25.637 10.786 1.00 0.00 O ATOM 320 CB ARG A 21 8.472 -28.571 10.610 1.00 0.00 C ATOM 321 CG ARG A 21 8.758 -29.881 9.851 1.00 0.00 C ATOM 322 CD ARG A 21 7.502 -30.348 9.109 1.00 0.00 C ATOM 323 NE ARG A 21 6.450 -30.703 10.100 1.00 0.00 N ATOM 324 CZ ARG A 21 6.648 -31.683 10.939 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.328 -32.734 10.567 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.169 -31.612 12.152 1.00 0.00 N ATOM 0 H ARG A 21 10.652 -27.959 9.477 1.00 0.00 H new ATOM 0 HA ARG A 21 7.836 -27.379 8.911 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.163 -28.472 11.448 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.466 -28.599 11.028 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.572 -29.729 9.142 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.084 -30.651 10.550 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.143 -29.561 8.446 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.734 -31.210 8.483 1.00 0.00 H new ATOM 0 HE ARG A 21 5.574 -30.180 10.124 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.705 -32.789 9.621 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.483 -33.500 11.223 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.640 -30.790 12.444 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.324 -32.378 12.807 1.00 0.00 H new ATOM 340 N LEU A 22 9.550 -25.479 10.916 1.00 0.00 N ATOM 341 CA LEU A 22 9.455 -24.239 11.751 1.00 0.00 C ATOM 342 C LEU A 22 9.266 -22.998 10.859 1.00 0.00 C ATOM 343 O LEU A 22 8.695 -22.013 11.272 1.00 0.00 O ATOM 344 CB LEU A 22 10.757 -24.091 12.564 1.00 0.00 C ATOM 345 CG LEU A 22 10.658 -24.828 13.911 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.337 -26.308 13.695 1.00 0.00 C ATOM 347 CD2 LEU A 22 12.001 -24.718 14.633 1.00 0.00 C ATOM 0 H LEU A 22 10.499 -25.793 10.713 1.00 0.00 H new ATOM 0 HA LEU A 22 8.596 -24.320 12.418 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.594 -24.488 11.990 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.962 -23.035 12.738 1.00 0.00 H new ATOM 0 HG LEU A 22 9.862 -24.376 14.502 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.271 -26.811 14.660 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.385 -26.401 13.172 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.125 -26.768 13.099 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.943 -25.237 15.590 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.781 -25.171 14.021 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.237 -23.668 14.804 1.00 0.00 H new ATOM 359 N CYS A 23 9.756 -23.037 9.651 1.00 0.00 N ATOM 360 CA CYS A 23 9.624 -21.852 8.749 1.00 0.00 C ATOM 361 C CYS A 23 8.398 -21.991 7.842 1.00 0.00 C ATOM 362 O CYS A 23 8.005 -21.047 7.185 1.00 0.00 O ATOM 363 CB CYS A 23 10.881 -21.721 7.900 1.00 0.00 C ATOM 364 SG CYS A 23 12.253 -21.161 8.942 1.00 0.00 S ATOM 0 H CYS A 23 10.243 -23.837 9.247 1.00 0.00 H new ATOM 0 HA CYS A 23 9.497 -20.959 9.361 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.125 -22.679 7.442 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.713 -21.013 7.088 1.00 0.00 H new ATOM 0 HG CYS A 23 13.301 -20.949 8.203 1.00 0.00 H new