USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 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 15 GLN : amide:sc= -1.7 X(o=-1.7,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -2.635 0.547 -8.714 1.00 0.00 N ATOM 218 CA GLN A 15 -1.339 -0.067 -9.119 1.00 0.00 C ATOM 219 C GLN A 15 -0.159 0.900 -8.950 1.00 0.00 C ATOM 220 O GLN A 15 0.841 0.805 -9.625 1.00 0.00 O ATOM 221 CB GLN A 15 -1.515 -0.526 -10.584 1.00 0.00 C ATOM 222 CG GLN A 15 -1.651 0.674 -11.565 1.00 0.00 C ATOM 223 CD GLN A 15 -0.284 1.026 -12.174 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.343 0.225 -12.838 1.00 0.00 O ATOM 225 NE2 GLN A 15 0.213 2.215 -11.970 1.00 0.00 N ATOM 0 HA GLN A 15 -1.095 -0.913 -8.476 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.661 -1.137 -10.876 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.400 -1.158 -10.661 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.356 0.426 -12.358 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.055 1.539 -11.038 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.305 2.896 -11.414 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.119 2.464 -12.367 1.00 0.00 H new ATOM 234 N PHE A 16 -0.298 1.815 -8.034 1.00 0.00 N ATOM 235 CA PHE A 16 0.789 2.817 -7.778 1.00 0.00 C ATOM 236 C PHE A 16 2.114 2.109 -7.455 1.00 0.00 C ATOM 237 O PHE A 16 3.181 2.526 -7.861 1.00 0.00 O ATOM 238 CB PHE A 16 0.323 3.701 -6.614 1.00 0.00 C ATOM 239 CG PHE A 16 1.500 4.342 -5.857 1.00 0.00 C ATOM 240 CD1 PHE A 16 2.116 5.480 -6.343 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.953 3.783 -4.675 1.00 0.00 C ATOM 242 CE1 PHE A 16 3.170 6.049 -5.659 1.00 0.00 C ATOM 243 CE2 PHE A 16 3.005 4.352 -3.991 1.00 0.00 C ATOM 244 CZ PHE A 16 3.614 5.484 -4.483 1.00 0.00 C ATOM 0 H PHE A 16 -1.123 1.918 -7.443 1.00 0.00 H new ATOM 0 HA PHE A 16 0.973 3.428 -8.662 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.330 4.485 -6.996 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.269 3.103 -5.921 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.770 5.926 -7.264 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.479 2.894 -4.286 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.647 6.937 -6.045 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.352 3.910 -3.069 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.440 5.929 -3.948 1.00 0.00 H new ATOM 254 N LEU A 17 1.988 1.032 -6.731 1.00 0.00 N ATOM 255 CA LEU A 17 3.174 0.232 -6.329 1.00 0.00 C ATOM 256 C LEU A 17 3.845 -0.252 -7.604 1.00 0.00 C ATOM 257 O LEU A 17 5.051 -0.243 -7.738 1.00 0.00 O ATOM 258 CB LEU A 17 2.712 -0.960 -5.481 1.00 0.00 C ATOM 259 CG LEU A 17 1.907 -0.444 -4.246 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.404 -0.758 -4.427 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.419 -1.130 -2.963 1.00 0.00 C ATOM 0 H LEU A 17 1.096 0.668 -6.396 1.00 0.00 H new ATOM 0 HA LEU A 17 3.873 0.824 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.091 -1.626 -6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.574 -1.539 -5.150 1.00 0.00 H new ATOM 0 HG LEU A 17 2.045 0.634 -4.162 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.150 -0.395 -3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.035 -0.266 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.266 -1.835 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.854 -0.766 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.290 -2.209 -3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.476 -0.901 -2.825 1.00 0.00 H new ATOM 273 N VAL A 18 3.005 -0.655 -8.517 1.00 0.00 N ATOM 274 CA VAL A 18 3.499 -1.159 -9.823 1.00 0.00 C ATOM 275 C VAL A 18 4.128 -0.026 -10.629 1.00 0.00 C ATOM 276 O VAL A 18 5.172 -0.208 -11.221 1.00 0.00 O ATOM 277 CB VAL A 18 2.310 -1.794 -10.579 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.775 -2.410 -11.911 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.745 -2.909 -9.686 1.00 0.00 C ATOM 0 H VAL A 18 1.991 -0.656 -8.411 1.00 0.00 H new ATOM 0 HA VAL A 18 4.273 -1.911 -9.669 1.00 0.00 H new ATOM 0 HB VAL A 18 1.561 -1.033 -10.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.921 -2.851 -12.426 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.215 -1.634 -12.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.519 -3.182 -11.715 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.901 -3.383 -10.186 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.520 -3.652 -9.498 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.413 -2.484 -8.739 1.00 0.00 H new ATOM 289 N PHE A 19 3.478 1.111 -10.620 1.00 0.00 N ATOM 290 CA PHE A 19 3.995 2.302 -11.373 1.00 0.00 C ATOM 291 C PHE A 19 5.479 2.497 -11.028 1.00 0.00 C ATOM 292 O PHE A 19 6.292 2.792 -11.882 1.00 0.00 O ATOM 293 CB PHE A 19 3.131 3.549 -10.970 1.00 0.00 C ATOM 294 CG PHE A 19 3.988 4.799 -10.669 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.614 5.480 -11.698 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.149 5.253 -9.371 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.386 6.593 -11.434 1.00 0.00 C ATOM 298 CE2 PHE A 19 4.919 6.366 -9.108 1.00 0.00 C ATOM 299 CZ PHE A 19 5.539 7.036 -10.139 1.00 0.00 C ATOM 0 H PHE A 19 2.603 1.269 -10.120 1.00 0.00 H new ATOM 0 HA PHE A 19 3.917 2.162 -12.451 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.433 3.778 -11.776 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.534 3.303 -10.092 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.498 5.138 -12.716 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.667 4.731 -8.558 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.871 7.117 -12.244 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.036 6.713 -8.092 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.144 7.907 -9.933 1.00 0.00 H new ATOM 309 N PHE A 20 5.758 2.313 -9.765 1.00 0.00 N ATOM 310 CA PHE A 20 7.143 2.457 -9.259 1.00 0.00 C ATOM 311 C PHE A 20 7.947 1.229 -9.666 1.00 0.00 C ATOM 312 O PHE A 20 9.029 1.359 -10.194 1.00 0.00 O ATOM 313 CB PHE A 20 7.099 2.597 -7.716 1.00 0.00 C ATOM 314 CG PHE A 20 7.370 4.057 -7.301 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.473 4.747 -7.780 1.00 0.00 C ATOM 316 CD2 PHE A 20 6.505 4.702 -6.435 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.705 6.052 -7.402 1.00 0.00 C ATOM 318 CE2 PHE A 20 6.739 6.009 -6.057 1.00 0.00 C ATOM 319 CZ PHE A 20 7.837 6.685 -6.539 1.00 0.00 C ATOM 0 H PHE A 20 5.069 2.065 -9.055 1.00 0.00 H new ATOM 0 HA PHE A 20 7.617 3.343 -9.681 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.125 2.281 -7.343 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.842 1.940 -7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.158 4.257 -8.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.641 4.179 -6.052 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.568 6.579 -7.782 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.058 6.503 -5.380 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.017 7.708 -6.242 1.00 0.00 H new ATOM 329 N ALA A 21 7.389 0.070 -9.424 1.00 0.00 N ATOM 330 CA ALA A 21 8.061 -1.222 -9.763 1.00 0.00 C ATOM 331 C ALA A 21 8.710 -1.218 -11.153 1.00 0.00 C ATOM 332 O ALA A 21 9.846 -1.624 -11.299 1.00 0.00 O ATOM 333 CB ALA A 21 7.009 -2.328 -9.668 1.00 0.00 C ATOM 0 H ALA A 21 6.470 -0.037 -8.994 1.00 0.00 H new ATOM 0 HA ALA A 21 8.876 -1.386 -9.058 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.467 -3.287 -9.910 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.608 -2.363 -8.655 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.202 -2.124 -10.371 1.00 0.00 H new ATOM 339 N GLU A 22 7.953 -0.738 -12.103 1.00 0.00 N ATOM 340 CA GLU A 22 8.401 -0.648 -13.534 1.00 0.00 C ATOM 341 C GLU A 22 9.748 0.073 -13.735 1.00 0.00 C ATOM 342 O GLU A 22 10.342 -0.023 -14.791 1.00 0.00 O ATOM 343 CB GLU A 22 7.313 0.094 -14.360 1.00 0.00 C ATOM 344 CG GLU A 22 5.912 -0.591 -14.323 1.00 0.00 C ATOM 345 CD GLU A 22 5.998 -2.108 -14.066 1.00 0.00 C ATOM 346 OE1 GLU A 22 6.249 -2.809 -15.032 1.00 0.00 O ATOM 347 OE2 GLU A 22 5.810 -2.479 -12.919 1.00 0.00 O ATOM 0 H GLU A 22 7.007 -0.391 -11.944 1.00 0.00 H new ATOM 0 HA GLU A 22 8.545 -1.675 -13.871 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.218 1.113 -13.984 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.644 0.166 -15.396 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.306 -0.128 -13.544 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.401 -0.415 -15.270 1.00 0.00 H new ATOM 354 N ASP A 23 10.185 0.771 -12.719 1.00 0.00 N ATOM 355 CA ASP A 23 11.466 1.524 -12.762 1.00 0.00 C ATOM 356 C ASP A 23 12.095 1.571 -11.355 1.00 0.00 C ATOM 357 O ASP A 23 12.781 2.513 -11.004 1.00 0.00 O ATOM 358 CB ASP A 23 11.137 2.932 -13.292 1.00 0.00 C ATOM 359 CG ASP A 23 12.404 3.588 -13.867 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.747 3.220 -14.979 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.960 4.418 -13.164 1.00 0.00 O ATOM 0 H ASP A 23 9.686 0.850 -11.833 1.00 0.00 H new ATOM 0 HA ASP A 23 12.196 1.045 -13.415 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.369 2.869 -14.063 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.732 3.547 -12.488 1.00 0.00 H new ATOM 366 N VAL A 24 11.838 0.536 -10.592 1.00 0.00 N ATOM 367 CA VAL A 24 12.373 0.424 -9.197 1.00 0.00 C ATOM 368 C VAL A 24 12.985 -0.974 -9.005 1.00 0.00 C ATOM 369 O VAL A 24 13.929 -1.128 -8.254 1.00 0.00 O ATOM 370 CB VAL A 24 11.208 0.668 -8.206 1.00 0.00 C ATOM 371 CG1 VAL A 24 11.554 0.221 -6.767 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.848 2.171 -8.165 1.00 0.00 C ATOM 0 H VAL A 24 11.265 -0.256 -10.885 1.00 0.00 H new ATOM 0 HA VAL A 24 13.152 1.165 -9.015 1.00 0.00 H new ATOM 0 HB VAL A 24 10.368 0.074 -8.565 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.704 0.414 -6.112 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.782 -0.845 -6.762 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.420 0.779 -6.411 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.028 2.330 -7.465 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.717 2.745 -7.842 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.545 2.500 -9.159 1.00 0.00 H new ATOM 382 N GLY A 25 12.429 -1.947 -9.689 1.00 0.00 N ATOM 383 CA GLY A 25 12.932 -3.353 -9.591 1.00 0.00 C ATOM 384 C GLY A 25 14.253 -3.510 -10.354 1.00 0.00 C ATOM 385 O GLY A 25 14.281 -4.030 -11.452 1.00 0.00 O ATOM 0 H GLY A 25 11.637 -1.823 -10.319 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.077 -3.621 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.189 -4.040 -9.996 1.00 0.00 H new