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= -0.797 K(o=-0.8,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -2.478 1.533 -9.356 1.00 0.00 N ATOM 218 CA GLN A 15 -1.273 0.841 -9.915 1.00 0.00 C ATOM 219 C GLN A 15 -0.002 1.639 -9.606 1.00 0.00 C ATOM 220 O GLN A 15 0.982 1.560 -10.312 1.00 0.00 O ATOM 221 CB GLN A 15 -1.458 0.678 -11.453 1.00 0.00 C ATOM 222 CG GLN A 15 -1.661 2.057 -12.143 1.00 0.00 C ATOM 223 CD GLN A 15 -0.441 2.390 -13.012 1.00 0.00 C ATOM 224 OE1 GLN A 15 -0.337 1.971 -14.147 1.00 0.00 O ATOM 225 NE2 GLN A 15 0.506 3.141 -12.519 1.00 0.00 N ATOM 0 HA GLN A 15 -1.168 -0.141 -9.454 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.585 0.181 -11.877 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.317 0.038 -11.653 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.561 2.037 -12.757 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.805 2.832 -11.391 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.430 3.499 -11.567 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.322 3.370 -13.086 1.00 0.00 H new ATOM 234 N PHE A 16 -0.062 2.386 -8.539 1.00 0.00 N ATOM 235 CA PHE A 16 1.109 3.220 -8.119 1.00 0.00 C ATOM 236 C PHE A 16 2.279 2.326 -7.707 1.00 0.00 C ATOM 237 O PHE A 16 3.411 2.542 -8.089 1.00 0.00 O ATOM 238 CB PHE A 16 0.673 4.105 -6.944 1.00 0.00 C ATOM 239 CG PHE A 16 1.899 4.735 -6.254 1.00 0.00 C ATOM 240 CD1 PHE A 16 2.524 5.838 -6.804 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.393 4.199 -5.078 1.00 0.00 C ATOM 242 CE1 PHE A 16 3.624 6.397 -6.189 1.00 0.00 C ATOM 243 CE2 PHE A 16 3.492 4.758 -4.462 1.00 0.00 C ATOM 244 CZ PHE A 16 4.109 5.858 -5.018 1.00 0.00 C ATOM 0 H PHE A 16 -0.878 2.458 -7.932 1.00 0.00 H new ATOM 0 HA PHE A 16 1.440 3.842 -8.950 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.007 4.890 -7.301 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.109 3.511 -6.224 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.148 6.265 -7.722 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.914 3.336 -4.639 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.106 7.259 -6.626 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.870 4.334 -3.543 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.971 6.296 -4.537 1.00 0.00 H new ATOM 254 N LEU A 17 1.946 1.330 -6.934 1.00 0.00 N ATOM 255 CA LEU A 17 2.959 0.362 -6.434 1.00 0.00 C ATOM 256 C LEU A 17 3.598 -0.309 -7.640 1.00 0.00 C ATOM 257 O LEU A 17 4.783 -0.568 -7.673 1.00 0.00 O ATOM 258 CB LEU A 17 2.260 -0.682 -5.545 1.00 0.00 C ATOM 259 CG LEU A 17 1.479 0.034 -4.395 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.042 -0.001 -4.684 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.751 -0.679 -3.056 1.00 0.00 C ATOM 0 H LEU A 17 0.993 1.144 -6.622 1.00 0.00 H new ATOM 0 HA LEU A 17 3.725 0.864 -5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.574 -1.281 -6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.997 -1.366 -5.125 1.00 0.00 H new ATOM 0 HG LEU A 17 1.815 1.069 -4.337 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.577 0.500 -3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.245 0.509 -5.626 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.376 -1.036 -4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.204 -0.176 -2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.423 -1.716 -3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.819 -0.650 -2.839 1.00 0.00 H new ATOM 273 N VAL A 18 2.758 -0.555 -8.608 1.00 0.00 N ATOM 274 CA VAL A 18 3.213 -1.208 -9.861 1.00 0.00 C ATOM 275 C VAL A 18 4.071 -0.257 -10.688 1.00 0.00 C ATOM 276 O VAL A 18 5.036 -0.674 -11.300 1.00 0.00 O ATOM 277 CB VAL A 18 1.952 -1.665 -10.619 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.297 -2.161 -12.044 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.347 -2.810 -9.792 1.00 0.00 C ATOM 0 H VAL A 18 1.764 -0.327 -8.580 1.00 0.00 H new ATOM 0 HA VAL A 18 3.845 -2.070 -9.647 1.00 0.00 H new ATOM 0 HB VAL A 18 1.254 -0.836 -10.737 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.385 -2.476 -12.551 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.765 -1.353 -12.607 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.985 -3.004 -11.979 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.445 -3.176 -10.283 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.071 -3.621 -9.710 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.095 -2.446 -8.796 1.00 0.00 H new ATOM 289 N PHE A 19 3.688 0.994 -10.678 1.00 0.00 N ATOM 290 CA PHE A 19 4.455 2.016 -11.450 1.00 0.00 C ATOM 291 C PHE A 19 5.866 2.025 -10.860 1.00 0.00 C ATOM 292 O PHE A 19 6.842 1.986 -11.578 1.00 0.00 O ATOM 293 CB PHE A 19 3.745 3.395 -11.291 1.00 0.00 C ATOM 294 CG PHE A 19 4.753 4.562 -11.305 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.554 4.791 -12.410 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.872 5.395 -10.207 1.00 0.00 C ATOM 297 CE1 PHE A 19 6.459 5.833 -12.416 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.776 6.436 -10.212 1.00 0.00 C ATOM 299 CZ PHE A 19 6.570 6.656 -11.317 1.00 0.00 C ATOM 0 H PHE A 19 2.879 1.351 -10.170 1.00 0.00 H new ATOM 0 HA PHE A 19 4.504 1.798 -12.517 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.024 3.528 -12.097 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.184 3.410 -10.356 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.470 4.149 -13.275 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.252 5.229 -9.339 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.080 6.003 -13.283 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.862 7.080 -9.349 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.278 7.472 -11.321 1.00 0.00 H new ATOM 309 N PHE A 20 5.910 2.063 -9.554 1.00 0.00 N ATOM 310 CA PHE A 20 7.205 2.076 -8.818 1.00 0.00 C ATOM 311 C PHE A 20 7.956 0.820 -9.220 1.00 0.00 C ATOM 312 O PHE A 20 9.113 0.850 -9.573 1.00 0.00 O ATOM 313 CB PHE A 20 6.926 2.084 -7.292 1.00 0.00 C ATOM 314 CG PHE A 20 7.287 3.461 -6.710 1.00 0.00 C ATOM 315 CD1 PHE A 20 6.651 4.597 -7.173 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.249 3.587 -5.721 1.00 0.00 C ATOM 317 CE1 PHE A 20 6.967 5.838 -6.662 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.565 4.830 -5.209 1.00 0.00 C ATOM 319 CZ PHE A 20 7.925 5.955 -5.680 1.00 0.00 C ATOM 0 H PHE A 20 5.084 2.086 -8.956 1.00 0.00 H new ATOM 0 HA PHE A 20 7.795 2.961 -9.057 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.876 1.862 -7.103 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.510 1.306 -6.801 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.899 4.512 -7.943 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.755 2.708 -5.348 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.463 6.719 -7.032 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.316 4.920 -4.438 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.174 6.927 -5.280 1.00 0.00 H new ATOM 329 N ALA A 21 7.240 -0.266 -9.176 1.00 0.00 N ATOM 330 CA ALA A 21 7.806 -1.589 -9.530 1.00 0.00 C ATOM 331 C ALA A 21 8.192 -1.730 -11.017 1.00 0.00 C ATOM 332 O ALA A 21 8.431 -2.828 -11.482 1.00 0.00 O ATOM 333 CB ALA A 21 6.757 -2.602 -9.126 1.00 0.00 C ATOM 0 H ALA A 21 6.258 -0.289 -8.901 1.00 0.00 H new ATOM 0 HA ALA A 21 8.750 -1.740 -9.006 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.111 -3.606 -9.360 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.569 -2.524 -8.055 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.834 -2.407 -9.671 1.00 0.00 H new ATOM 339 N GLU A 22 8.227 -0.617 -11.707 1.00 0.00 N ATOM 340 CA GLU A 22 8.589 -0.587 -13.154 1.00 0.00 C ATOM 341 C GLU A 22 9.677 0.461 -13.469 1.00 0.00 C ATOM 342 O GLU A 22 10.062 0.614 -14.612 1.00 0.00 O ATOM 343 CB GLU A 22 7.311 -0.295 -13.968 1.00 0.00 C ATOM 344 CG GLU A 22 6.446 -1.575 -14.041 1.00 0.00 C ATOM 345 CD GLU A 22 7.172 -2.664 -14.859 1.00 0.00 C ATOM 346 OE1 GLU A 22 7.177 -2.521 -16.071 1.00 0.00 O ATOM 347 OE2 GLU A 22 7.680 -3.578 -14.231 1.00 0.00 O ATOM 0 H GLU A 22 8.013 0.299 -11.312 1.00 0.00 H new ATOM 0 HA GLU A 22 9.007 -1.556 -13.426 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.746 0.513 -13.502 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.574 0.037 -14.972 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.241 -1.942 -13.035 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.484 -1.347 -14.499 1.00 0.00 H new ATOM 354 N ASP A 23 10.142 1.150 -12.454 1.00 0.00 N ATOM 355 CA ASP A 23 11.205 2.195 -12.613 1.00 0.00 C ATOM 356 C ASP A 23 12.260 1.919 -11.539 1.00 0.00 C ATOM 357 O ASP A 23 13.447 2.074 -11.752 1.00 0.00 O ATOM 358 CB ASP A 23 10.644 3.642 -12.407 1.00 0.00 C ATOM 359 CG ASP A 23 9.114 3.672 -12.267 1.00 0.00 C ATOM 360 OD1 ASP A 23 8.471 3.417 -13.272 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.681 3.951 -11.160 1.00 0.00 O ATOM 0 H ASP A 23 9.819 1.028 -11.494 1.00 0.00 H new ATOM 0 HA ASP A 23 11.612 2.145 -13.623 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.095 4.078 -11.516 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.940 4.265 -13.251 1.00 0.00 H new ATOM 366 N VAL A 24 11.754 1.511 -10.406 1.00 0.00 N ATOM 367 CA VAL A 24 12.577 1.173 -9.211 1.00 0.00 C ATOM 368 C VAL A 24 12.991 -0.284 -9.463 1.00 0.00 C ATOM 369 O VAL A 24 14.132 -0.665 -9.293 1.00 0.00 O ATOM 370 CB VAL A 24 11.716 1.278 -7.935 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.608 1.313 -6.682 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.796 2.527 -7.938 1.00 0.00 C ATOM 0 H VAL A 24 10.752 1.393 -10.256 1.00 0.00 H new ATOM 0 HA VAL A 24 13.430 1.837 -9.070 1.00 0.00 H new ATOM 0 HB VAL A 24 11.081 0.392 -7.918 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.983 1.387 -5.792 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.202 0.401 -6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.272 2.176 -6.732 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.213 2.551 -7.018 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.406 3.428 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.122 2.480 -8.793 1.00 0.00 H new ATOM 382 N GLY A 25 11.993 -1.031 -9.869 1.00 0.00 N ATOM 383 CA GLY A 25 12.146 -2.482 -10.183 1.00 0.00 C ATOM 384 C GLY A 25 11.587 -2.750 -11.587 1.00 0.00 C ATOM 385 O GLY A 25 11.399 -1.837 -12.368 1.00 0.00 O ATOM 0 H GLY A 25 11.045 -0.678 -9.999 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.196 -2.769 -10.135 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.616 -3.085 -9.445 1.00 0.00 H new