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) USER MOD Single : A 15 GLN : amide:sc= -0.434 K(o=-0.43,f=-3.2!) USER MOD Single : A 17 THR OG1 : rot 71:sc= 1.18 USER MOD Single : A 18 SER OG : rot -86:sc= -1.61! USER MOD Single : A 23 CYS SG : rot -173:sc= -1.47 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.715 -31.025 10.864 1.00 0.00 N ATOM 176 CA LEU A 12 22.168 -30.510 9.582 1.00 0.00 C ATOM 177 C LEU A 12 20.757 -31.069 9.398 1.00 0.00 C ATOM 178 O LEU A 12 19.818 -30.337 9.158 1.00 0.00 O ATOM 179 CB LEU A 12 23.080 -30.947 8.418 1.00 0.00 C ATOM 180 CG LEU A 12 24.176 -29.889 8.157 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.582 -28.652 7.454 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.828 -29.466 9.487 1.00 0.00 C ATOM 0 HA LEU A 12 22.128 -29.421 9.596 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.542 -31.906 8.651 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.484 -31.091 7.517 1.00 0.00 H new ATOM 0 HG LEU A 12 24.932 -30.331 7.508 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.370 -27.919 7.279 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.146 -28.950 6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.810 -28.211 8.084 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.599 -28.720 9.293 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.070 -29.041 10.145 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.277 -30.337 9.965 1.00 0.00 H new ATOM 194 N ILE A 13 20.589 -32.356 9.534 1.00 0.00 N ATOM 195 CA ILE A 13 19.226 -32.929 9.391 1.00 0.00 C ATOM 196 C ILE A 13 18.318 -32.222 10.394 1.00 0.00 C ATOM 197 O ILE A 13 17.275 -31.704 10.049 1.00 0.00 O ATOM 198 CB ILE A 13 19.262 -34.431 9.689 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.049 -35.149 8.589 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.835 -34.979 9.734 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.312 -36.596 9.010 1.00 0.00 C ATOM 0 H ILE A 13 21.330 -33.028 9.736 1.00 0.00 H new ATOM 0 HA ILE A 13 18.855 -32.788 8.376 1.00 0.00 H new ATOM 0 HB ILE A 13 19.745 -34.598 10.652 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.489 -35.127 7.654 1.00 0.00 H new ATOM 0 HG13 ILE A 13 20.993 -34.635 8.408 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.862 -36.048 9.946 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.274 -34.468 10.516 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.351 -34.812 8.772 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.872 -37.107 8.227 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.889 -36.607 9.935 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.362 -37.107 9.169 1.00 0.00 H new ATOM 213 N GLN A 14 18.722 -32.183 11.635 1.00 0.00 N ATOM 214 CA GLN A 14 17.906 -31.493 12.665 1.00 0.00 C ATOM 215 C GLN A 14 17.687 -30.042 12.234 1.00 0.00 C ATOM 216 O GLN A 14 16.571 -29.584 12.105 1.00 0.00 O ATOM 217 CB GLN A 14 18.652 -31.527 13.997 1.00 0.00 C ATOM 218 CG GLN A 14 18.722 -32.969 14.506 1.00 0.00 C ATOM 219 CD GLN A 14 19.278 -32.979 15.931 1.00 0.00 C ATOM 220 OE1 GLN A 14 20.459 -33.175 16.133 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.469 -32.776 16.935 1.00 0.00 N ATOM 0 H GLN A 14 19.586 -32.602 11.977 1.00 0.00 H new ATOM 0 HA GLN A 14 16.942 -31.990 12.776 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.657 -31.125 13.873 1.00 0.00 H new ATOM 0 HB3 GLN A 14 18.144 -30.897 14.727 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.730 -33.421 14.488 1.00 0.00 H new ATOM 0 HG3 GLN A 14 19.357 -33.567 13.852 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.477 -32.611 16.765 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.829 -32.782 17.889 1.00 0.00 H new ATOM 230 N GLN A 15 18.752 -29.320 12.001 1.00 0.00 N ATOM 231 CA GLN A 15 18.618 -27.898 11.570 1.00 0.00 C ATOM 232 C GLN A 15 17.695 -27.825 10.353 1.00 0.00 C ATOM 233 O GLN A 15 16.677 -27.163 10.371 1.00 0.00 O ATOM 234 CB GLN A 15 19.999 -27.350 11.200 1.00 0.00 C ATOM 235 CG GLN A 15 20.796 -27.063 12.475 1.00 0.00 C ATOM 236 CD GLN A 15 20.263 -25.791 13.136 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.286 -25.223 12.688 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.867 -25.316 14.190 1.00 0.00 N ATOM 0 H GLN A 15 19.711 -29.655 12.091 1.00 0.00 H new ATOM 0 HA GLN A 15 18.197 -27.304 12.382 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.533 -28.070 10.580 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.894 -26.438 10.612 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.716 -27.904 13.164 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.853 -26.946 12.237 1.00 0.00 H new ATOM 0 HE21 GLN A 15 21.687 -25.792 14.566 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.520 -24.468 14.638 1.00 0.00 H new ATOM 247 N ALA A 16 18.039 -28.498 9.291 1.00 0.00 N ATOM 248 CA ALA A 16 17.171 -28.461 8.082 1.00 0.00 C ATOM 249 C ALA A 16 15.781 -28.985 8.450 1.00 0.00 C ATOM 250 O ALA A 16 14.777 -28.382 8.133 1.00 0.00 O ATOM 251 CB ALA A 16 17.778 -29.336 6.986 1.00 0.00 C ATOM 0 H ALA A 16 18.880 -29.070 9.208 1.00 0.00 H new ATOM 0 HA ALA A 16 17.093 -27.437 7.717 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.140 -29.307 6.102 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.770 -28.963 6.730 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.857 -30.363 7.343 1.00 0.00 H new ATOM 257 N THR A 17 15.716 -30.095 9.135 1.00 0.00 N ATOM 258 CA THR A 17 14.388 -30.639 9.535 1.00 0.00 C ATOM 259 C THR A 17 13.621 -29.539 10.267 1.00 0.00 C ATOM 260 O THR A 17 12.543 -29.150 9.872 1.00 0.00 O ATOM 261 CB THR A 17 14.574 -31.841 10.464 1.00 0.00 C ATOM 262 OG1 THR A 17 15.105 -32.931 9.723 1.00 0.00 O ATOM 263 CG2 THR A 17 13.228 -32.241 11.073 1.00 0.00 C ATOM 0 H THR A 17 16.521 -30.646 9.433 1.00 0.00 H new ATOM 0 HA THR A 17 13.836 -30.963 8.652 1.00 0.00 H new ATOM 0 HB THR A 17 15.262 -31.574 11.266 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.038 -32.744 9.490 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.367 -33.097 11.733 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.824 -31.405 11.644 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.533 -32.506 10.277 1.00 0.00 H new ATOM 271 N SER A 18 14.179 -29.036 11.338 1.00 0.00 N ATOM 272 CA SER A 18 13.494 -27.956 12.104 1.00 0.00 C ATOM 273 C SER A 18 12.958 -26.905 11.118 1.00 0.00 C ATOM 274 O SER A 18 11.795 -26.920 10.769 1.00 0.00 O ATOM 275 CB SER A 18 14.497 -27.318 13.080 1.00 0.00 C ATOM 276 OG SER A 18 15.802 -27.396 12.531 1.00 0.00 O ATOM 0 H SER A 18 15.081 -29.328 11.714 1.00 0.00 H new ATOM 0 HA SER A 18 12.659 -28.365 12.673 1.00 0.00 H new ATOM 0 HB2 SER A 18 14.230 -26.278 13.265 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.463 -27.831 14.041 1.00 0.00 H new ATOM 0 HG SER A 18 16.203 -28.260 12.762 1.00 0.00 H new ATOM 282 N ILE A 19 13.789 -25.991 10.687 1.00 0.00 N ATOM 283 CA ILE A 19 13.352 -24.914 9.742 1.00 0.00 C ATOM 284 C ILE A 19 12.272 -25.410 8.763 1.00 0.00 C ATOM 285 O ILE A 19 11.259 -24.764 8.591 1.00 0.00 O ATOM 286 CB ILE A 19 14.610 -24.435 8.964 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.325 -23.324 9.751 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.237 -23.899 7.572 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.975 -23.901 11.009 1.00 0.00 C ATOM 0 H ILE A 19 14.772 -25.943 10.955 1.00 0.00 H new ATOM 0 HA ILE A 19 12.906 -24.095 10.306 1.00 0.00 H new ATOM 0 HB ILE A 19 15.270 -25.294 8.844 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.083 -22.855 9.124 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.612 -22.546 10.025 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.139 -23.572 7.054 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.753 -24.688 6.996 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.554 -23.056 7.678 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.478 -23.104 11.557 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.209 -24.349 11.642 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.703 -24.662 10.726 1.00 0.00 H new ATOM 301 N GLU A 20 12.474 -26.517 8.109 1.00 0.00 N ATOM 302 CA GLU A 20 11.444 -26.992 7.134 1.00 0.00 C ATOM 303 C GLU A 20 10.038 -26.892 7.745 1.00 0.00 C ATOM 304 O GLU A 20 9.158 -26.269 7.186 1.00 0.00 O ATOM 305 CB GLU A 20 11.734 -28.443 6.737 1.00 0.00 C ATOM 306 CG GLU A 20 12.923 -28.483 5.769 1.00 0.00 C ATOM 307 CD GLU A 20 12.467 -28.035 4.379 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.714 -28.767 3.758 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.879 -26.965 3.959 1.00 0.00 O ATOM 0 H GLU A 20 13.297 -27.112 8.202 1.00 0.00 H new ATOM 0 HA GLU A 20 11.486 -26.359 6.248 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.954 -29.036 7.624 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.855 -28.885 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.720 -27.832 6.129 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.332 -29.492 5.721 1.00 0.00 H new ATOM 316 N ARG A 21 9.809 -27.519 8.868 1.00 0.00 N ATOM 317 CA ARG A 21 8.450 -27.479 9.486 1.00 0.00 C ATOM 318 C ARG A 21 8.277 -26.234 10.371 1.00 0.00 C ATOM 319 O ARG A 21 7.171 -25.859 10.706 1.00 0.00 O ATOM 320 CB ARG A 21 8.251 -28.728 10.354 1.00 0.00 C ATOM 321 CG ARG A 21 8.558 -30.000 9.546 1.00 0.00 C ATOM 322 CD ARG A 21 7.408 -30.305 8.580 1.00 0.00 C ATOM 323 NE ARG A 21 7.599 -31.664 8.001 1.00 0.00 N ATOM 324 CZ ARG A 21 7.384 -32.722 8.733 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.231 -32.883 9.323 1.00 0.00 N ATOM 326 NH2 ARG A 21 8.322 -33.620 8.874 1.00 0.00 N ATOM 0 H ARG A 21 10.504 -28.058 9.385 1.00 0.00 H new ATOM 0 HA ARG A 21 7.713 -27.445 8.683 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.902 -28.679 11.227 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.226 -28.763 10.722 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.486 -29.870 8.989 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.707 -30.842 10.222 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.454 -30.251 9.104 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.378 -29.560 7.785 1.00 0.00 H new ATOM 0 HE ARG A 21 7.898 -31.767 7.031 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.499 -32.182 9.212 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.062 -33.710 9.896 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.222 -33.494 8.412 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.154 -34.447 9.446 1.00 0.00 H new ATOM 340 N LEU A 22 9.347 -25.589 10.756 1.00 0.00 N ATOM 341 CA LEU A 22 9.220 -24.371 11.620 1.00 0.00 C ATOM 342 C LEU A 22 9.023 -23.122 10.746 1.00 0.00 C ATOM 343 O LEU A 22 8.398 -22.164 11.149 1.00 0.00 O ATOM 344 CB LEU A 22 10.501 -24.220 12.465 1.00 0.00 C ATOM 345 CG LEU A 22 10.363 -24.974 13.795 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.094 -26.453 13.525 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.659 -24.839 14.597 1.00 0.00 C ATOM 0 H LEU A 22 10.302 -25.850 10.512 1.00 0.00 H new ATOM 0 HA LEU A 22 8.356 -24.478 12.275 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.357 -24.604 11.910 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.694 -23.165 12.657 1.00 0.00 H new ATOM 0 HG LEU A 22 9.534 -24.550 14.361 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.997 -26.984 14.472 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.171 -26.557 12.954 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.922 -26.875 12.956 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.560 -25.375 15.541 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.486 -25.260 14.026 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.855 -23.786 14.796 1.00 0.00 H new ATOM 359 N CYS A 23 9.573 -23.125 9.562 1.00 0.00 N ATOM 360 CA CYS A 23 9.446 -21.932 8.675 1.00 0.00 C ATOM 361 C CYS A 23 8.167 -22.012 7.837 1.00 0.00 C ATOM 362 O CYS A 23 7.797 -21.059 7.179 1.00 0.00 O ATOM 363 CB CYS A 23 10.665 -21.841 7.760 1.00 0.00 C ATOM 364 SG CYS A 23 12.080 -21.209 8.702 1.00 0.00 S ATOM 0 H CYS A 23 10.105 -23.902 9.170 1.00 0.00 H new ATOM 0 HA CYS A 23 9.392 -21.039 9.297 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.898 -22.823 7.348 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.452 -21.183 6.917 1.00 0.00 H new ATOM 0 HG CYS A 23 13.076 -20.993 7.896 1.00 0.00 H new