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= -0.191 K(o=-0.19,f=-0.73) USER MOD Single : A 15 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.16) USER MOD Single : A 17 THR OG1 : rot 65:sc= 1.01 USER MOD Single : A 18 SER OG : rot -61:sc= -0.861! USER MOD Single : A 23 CYS SG : rot -170:sc= -0.985 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.700 -30.815 11.404 1.00 0.00 N ATOM 176 CA LEU A 12 22.160 -30.175 10.173 1.00 0.00 C ATOM 177 C LEU A 12 20.815 -30.829 9.830 1.00 0.00 C ATOM 178 O LEU A 12 19.844 -30.157 9.546 1.00 0.00 O ATOM 179 CB LEU A 12 23.154 -30.357 9.003 1.00 0.00 C ATOM 180 CG LEU A 12 24.159 -29.185 8.918 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.511 -27.977 8.221 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.653 -28.787 10.322 1.00 0.00 C ATOM 0 HA LEU A 12 22.018 -29.107 10.341 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.697 -31.294 9.129 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.603 -30.432 8.066 1.00 0.00 H new ATOM 0 HG LEU A 12 25.017 -29.512 8.331 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.229 -27.159 8.168 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.207 -28.259 7.213 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.637 -27.656 8.787 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.359 -27.961 10.239 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.804 -28.479 10.933 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.146 -29.639 10.790 1.00 0.00 H new ATOM 194 N ILE A 13 20.748 -32.133 9.863 1.00 0.00 N ATOM 195 CA ILE A 13 19.463 -32.816 9.549 1.00 0.00 C ATOM 196 C ILE A 13 18.386 -32.280 10.490 1.00 0.00 C ATOM 197 O ILE A 13 17.337 -31.836 10.064 1.00 0.00 O ATOM 198 CB ILE A 13 19.624 -34.326 9.747 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.590 -34.872 8.691 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.262 -35.011 9.596 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.936 -36.328 9.009 1.00 0.00 C ATOM 0 H ILE A 13 21.526 -32.752 10.093 1.00 0.00 H new ATOM 0 HA ILE A 13 19.178 -32.625 8.514 1.00 0.00 H new ATOM 0 HB ILE A 13 20.019 -34.524 10.743 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.138 -34.804 7.701 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.498 -34.269 8.669 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.378 -36.086 9.737 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.573 -34.619 10.344 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.865 -34.816 8.600 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.623 -36.712 8.255 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.406 -36.384 9.991 1.00 0.00 H new ATOM 0 HD13 ILE A 13 20.025 -36.927 9.008 1.00 0.00 H new ATOM 213 N GLN A 14 18.643 -32.307 11.767 1.00 0.00 N ATOM 214 CA GLN A 14 17.648 -31.791 12.742 1.00 0.00 C ATOM 215 C GLN A 14 17.360 -30.320 12.429 1.00 0.00 C ATOM 216 O GLN A 14 16.223 -29.911 12.299 1.00 0.00 O ATOM 217 CB GLN A 14 18.220 -31.921 14.155 1.00 0.00 C ATOM 218 CG GLN A 14 18.102 -33.375 14.626 1.00 0.00 C ATOM 219 CD GLN A 14 16.648 -33.675 15.002 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.013 -32.896 15.684 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.093 -34.779 14.582 1.00 0.00 N ATOM 0 H GLN A 14 19.505 -32.667 12.178 1.00 0.00 H new ATOM 0 HA GLN A 14 16.722 -32.363 12.674 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.264 -31.608 14.166 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.683 -31.262 14.838 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.432 -34.052 13.837 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.753 -33.544 15.484 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.627 -35.433 14.009 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.125 -34.988 14.826 1.00 0.00 H new ATOM 230 N GLN A 15 18.386 -29.523 12.301 1.00 0.00 N ATOM 231 CA GLN A 15 18.180 -28.079 11.990 1.00 0.00 C ATOM 232 C GLN A 15 17.390 -27.947 10.685 1.00 0.00 C ATOM 233 O GLN A 15 16.313 -27.392 10.657 1.00 0.00 O ATOM 234 CB GLN A 15 19.538 -27.391 11.837 1.00 0.00 C ATOM 235 CG GLN A 15 20.180 -27.210 13.213 1.00 0.00 C ATOM 236 CD GLN A 15 19.455 -26.100 13.976 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.495 -24.950 13.583 1.00 0.00 O ATOM 238 NE2 GLN A 15 18.791 -26.397 15.059 1.00 0.00 N ATOM 0 H GLN A 15 19.360 -29.810 12.399 1.00 0.00 H new ATOM 0 HA GLN A 15 17.624 -27.608 12.801 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.189 -27.987 11.197 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.414 -26.423 11.352 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.130 -28.143 13.774 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.235 -26.960 13.103 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.758 -27.362 15.388 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.305 -25.664 15.576 1.00 0.00 H new ATOM 247 N ALA A 16 17.912 -28.463 9.606 1.00 0.00 N ATOM 248 CA ALA A 16 17.179 -28.369 8.311 1.00 0.00 C ATOM 249 C ALA A 16 15.786 -28.976 8.483 1.00 0.00 C ATOM 250 O ALA A 16 14.811 -28.481 7.954 1.00 0.00 O ATOM 251 CB ALA A 16 17.940 -29.138 7.234 1.00 0.00 C ATOM 0 H ALA A 16 18.811 -28.944 9.564 1.00 0.00 H new ATOM 0 HA ALA A 16 17.093 -27.324 8.012 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.402 -29.068 6.288 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.936 -28.711 7.118 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.025 -30.185 7.526 1.00 0.00 H new ATOM 257 N THR A 17 15.686 -30.034 9.239 1.00 0.00 N ATOM 258 CA THR A 17 14.355 -30.660 9.465 1.00 0.00 C ATOM 259 C THR A 17 13.479 -29.653 10.202 1.00 0.00 C ATOM 260 O THR A 17 12.398 -29.316 9.766 1.00 0.00 O ATOM 261 CB THR A 17 14.517 -31.919 10.317 1.00 0.00 C ATOM 262 OG1 THR A 17 15.198 -32.913 9.563 1.00 0.00 O ATOM 263 CG2 THR A 17 13.141 -32.445 10.732 1.00 0.00 C ATOM 0 H THR A 17 16.467 -30.491 9.709 1.00 0.00 H new ATOM 0 HA THR A 17 13.899 -30.936 8.514 1.00 0.00 H new ATOM 0 HB THR A 17 15.093 -31.679 11.211 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.112 -32.612 9.375 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.262 -33.342 11.339 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.620 -31.683 11.311 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.560 -32.685 9.842 1.00 0.00 H new ATOM 271 N SER A 18 13.949 -29.168 11.318 1.00 0.00 N ATOM 272 CA SER A 18 13.160 -28.174 12.099 1.00 0.00 C ATOM 273 C SER A 18 12.588 -27.115 11.148 1.00 0.00 C ATOM 274 O SER A 18 11.423 -27.147 10.807 1.00 0.00 O ATOM 275 CB SER A 18 14.069 -27.506 13.134 1.00 0.00 C ATOM 276 OG SER A 18 14.997 -26.657 12.473 1.00 0.00 O ATOM 0 H SER A 18 14.850 -29.419 11.725 1.00 0.00 H new ATOM 0 HA SER A 18 12.339 -28.677 12.611 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.471 -26.929 13.840 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.600 -28.264 13.710 1.00 0.00 H new ATOM 0 HG SER A 18 15.550 -27.189 11.863 1.00 0.00 H new ATOM 282 N ILE A 19 13.394 -26.176 10.724 1.00 0.00 N ATOM 283 CA ILE A 19 12.933 -25.092 9.802 1.00 0.00 C ATOM 284 C ILE A 19 11.874 -25.587 8.798 1.00 0.00 C ATOM 285 O ILE A 19 10.833 -24.981 8.648 1.00 0.00 O ATOM 286 CB ILE A 19 14.194 -24.577 9.057 1.00 0.00 C ATOM 287 CG1 ILE A 19 14.926 -23.540 9.921 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.840 -23.923 7.716 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.433 -24.192 11.210 1.00 0.00 C ATOM 0 H ILE A 19 14.378 -26.113 10.985 1.00 0.00 H new ATOM 0 HA ILE A 19 12.452 -24.299 10.374 1.00 0.00 H new ATOM 0 HB ILE A 19 14.830 -25.442 8.868 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.763 -23.117 9.365 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.254 -22.716 10.161 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.751 -23.577 7.228 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.340 -24.651 7.077 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.176 -23.076 7.888 1.00 0.00 H new ATOM 0 HD11 ILE A 19 15.951 -23.448 11.815 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.589 -24.593 11.771 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.121 -25.000 10.963 1.00 0.00 H new ATOM 301 N GLU A 20 12.136 -26.650 8.091 1.00 0.00 N ATOM 302 CA GLU A 20 11.150 -27.135 7.077 1.00 0.00 C ATOM 303 C GLU A 20 9.723 -27.120 7.642 1.00 0.00 C ATOM 304 O GLU A 20 8.832 -26.520 7.076 1.00 0.00 O ATOM 305 CB GLU A 20 11.515 -28.560 6.648 1.00 0.00 C ATOM 306 CG GLU A 20 12.733 -28.522 5.720 1.00 0.00 C ATOM 307 CD GLU A 20 13.338 -29.923 5.609 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.578 -30.878 5.616 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.552 -30.017 5.518 1.00 0.00 O ATOM 0 H GLU A 20 12.988 -27.206 8.169 1.00 0.00 H new ATOM 0 HA GLU A 20 11.186 -26.466 6.217 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.732 -29.170 7.525 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.671 -29.024 6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.440 -28.162 4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.476 -27.824 6.106 1.00 0.00 H new ATOM 316 N ARG A 21 9.491 -27.790 8.738 1.00 0.00 N ATOM 317 CA ARG A 21 8.116 -27.832 9.315 1.00 0.00 C ATOM 318 C ARG A 21 7.876 -26.634 10.240 1.00 0.00 C ATOM 319 O ARG A 21 6.749 -26.288 10.536 1.00 0.00 O ATOM 320 CB ARG A 21 7.948 -29.130 10.113 1.00 0.00 C ATOM 321 CG ARG A 21 8.114 -30.347 9.186 1.00 0.00 C ATOM 322 CD ARG A 21 6.786 -30.668 8.487 1.00 0.00 C ATOM 323 NE ARG A 21 6.937 -31.918 7.684 1.00 0.00 N ATOM 324 CZ ARG A 21 7.357 -31.858 6.449 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.560 -32.192 5.472 1.00 0.00 N ATOM 326 NH2 ARG A 21 8.574 -31.460 6.191 1.00 0.00 N ATOM 0 H ARG A 21 10.195 -28.311 9.260 1.00 0.00 H new ATOM 0 HA ARG A 21 7.392 -27.791 8.501 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.685 -29.171 10.915 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.965 -29.152 10.583 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.885 -30.144 8.442 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.447 -31.210 9.763 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.994 -30.791 9.226 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.493 -29.841 7.841 1.00 0.00 H new ATOM 0 HE ARG A 21 6.711 -32.821 8.101 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.609 -32.500 5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.888 -32.145 4.507 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.197 -31.196 6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.902 -31.413 5.226 1.00 0.00 H new ATOM 340 N LEU A 22 8.916 -25.999 10.706 1.00 0.00 N ATOM 341 CA LEU A 22 8.732 -24.829 11.617 1.00 0.00 C ATOM 342 C LEU A 22 8.542 -23.542 10.794 1.00 0.00 C ATOM 343 O LEU A 22 7.688 -22.732 11.086 1.00 0.00 O ATOM 344 CB LEU A 22 9.977 -24.705 12.519 1.00 0.00 C ATOM 345 CG LEU A 22 9.790 -25.532 13.805 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.567 -27.006 13.442 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.030 -25.393 14.728 1.00 0.00 C ATOM 0 H LEU A 22 9.885 -26.238 10.497 1.00 0.00 H new ATOM 0 HA LEU A 22 7.844 -24.976 12.232 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.860 -25.051 11.981 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.148 -23.659 12.773 1.00 0.00 H new ATOM 0 HG LEU A 22 8.919 -25.156 14.341 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.435 -27.589 14.353 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.676 -27.097 12.821 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.431 -27.380 12.894 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.879 -25.984 15.631 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.916 -25.751 14.204 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.167 -24.346 14.998 1.00 0.00 H new ATOM 359 N CYS A 23 9.343 -23.347 9.784 1.00 0.00 N ATOM 360 CA CYS A 23 9.227 -22.106 8.963 1.00 0.00 C ATOM 361 C CYS A 23 8.066 -22.213 7.970 1.00 0.00 C ATOM 362 O CYS A 23 7.616 -21.223 7.429 1.00 0.00 O ATOM 363 CB CYS A 23 10.530 -21.894 8.197 1.00 0.00 C ATOM 364 SG CYS A 23 11.815 -21.316 9.338 1.00 0.00 S ATOM 0 H CYS A 23 10.075 -23.994 9.490 1.00 0.00 H new ATOM 0 HA CYS A 23 9.035 -21.263 9.627 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.841 -22.825 7.723 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.381 -21.165 7.400 1.00 0.00 H new ATOM 0 HG CYS A 23 12.858 -20.937 8.661 1.00 0.00 H new