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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -2.103 1.236 -10.039 1.00 0.00 N ATOM 218 CA GLN A 15 -0.983 1.673 -10.930 1.00 0.00 C ATOM 219 C GLN A 15 -0.127 2.747 -10.233 1.00 0.00 C ATOM 220 O GLN A 15 0.139 3.810 -10.763 1.00 0.00 O ATOM 221 CB GLN A 15 -1.601 2.212 -12.238 1.00 0.00 C ATOM 222 CG GLN A 15 -2.335 1.063 -12.961 1.00 0.00 C ATOM 223 CD GLN A 15 -2.980 1.606 -14.241 1.00 0.00 C ATOM 224 OE1 GLN A 15 -2.480 1.421 -15.333 1.00 0.00 O ATOM 225 NE2 GLN A 15 -4.091 2.283 -14.150 1.00 0.00 N ATOM 0 HA GLN A 15 -0.324 0.834 -11.153 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.296 3.023 -12.019 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.822 2.624 -12.880 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.635 0.263 -13.203 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.096 0.634 -12.309 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.517 2.443 -13.237 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.533 2.653 -14.991 1.00 0.00 H new ATOM 234 N PHE A 16 0.271 2.399 -9.038 1.00 0.00 N ATOM 235 CA PHE A 16 1.114 3.269 -8.169 1.00 0.00 C ATOM 236 C PHE A 16 2.214 2.343 -7.659 1.00 0.00 C ATOM 237 O PHE A 16 3.389 2.641 -7.738 1.00 0.00 O ATOM 238 CB PHE A 16 0.257 3.806 -7.011 1.00 0.00 C ATOM 239 CG PHE A 16 1.154 4.495 -5.970 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.562 5.805 -6.151 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.568 3.811 -4.842 1.00 0.00 C ATOM 242 CE1 PHE A 16 2.370 6.419 -5.217 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.376 4.425 -3.908 1.00 0.00 C ATOM 244 CZ PHE A 16 2.778 5.730 -4.095 1.00 0.00 C ATOM 0 H PHE A 16 0.033 1.504 -8.611 1.00 0.00 H new ATOM 0 HA PHE A 16 1.527 4.134 -8.688 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.482 4.512 -7.391 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.293 2.989 -6.545 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.246 6.350 -7.028 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.256 2.788 -4.691 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.684 7.442 -5.365 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.694 3.883 -3.030 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.411 6.212 -3.364 1.00 0.00 H new ATOM 254 N LEU A 17 1.769 1.224 -7.149 1.00 0.00 N ATOM 255 CA LEU A 17 2.699 0.201 -6.607 1.00 0.00 C ATOM 256 C LEU A 17 3.427 -0.354 -7.816 1.00 0.00 C ATOM 257 O LEU A 17 4.634 -0.489 -7.831 1.00 0.00 O ATOM 258 CB LEU A 17 1.890 -0.899 -5.894 1.00 0.00 C ATOM 259 CG LEU A 17 1.444 -0.375 -4.500 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.011 0.129 -4.564 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.540 -1.511 -3.459 1.00 0.00 C ATOM 0 H LEU A 17 0.782 0.976 -7.086 1.00 0.00 H new ATOM 0 HA LEU A 17 3.399 0.609 -5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.019 -1.172 -6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.495 -1.799 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 17 2.099 0.446 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.313 0.494 -3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.084 0.939 -5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.666 -0.688 -4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.226 -1.138 -2.484 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.892 -2.335 -3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.570 -1.863 -3.399 1.00 0.00 H new ATOM 273 N VAL A 18 2.645 -0.655 -8.818 1.00 0.00 N ATOM 274 CA VAL A 18 3.229 -1.205 -10.070 1.00 0.00 C ATOM 275 C VAL A 18 4.085 -0.112 -10.707 1.00 0.00 C ATOM 276 O VAL A 18 5.138 -0.388 -11.242 1.00 0.00 O ATOM 277 CB VAL A 18 2.049 -1.654 -10.974 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.377 -1.560 -12.484 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.768 -3.122 -10.622 1.00 0.00 C ATOM 0 H VAL A 18 1.631 -0.544 -8.822 1.00 0.00 H new ATOM 0 HA VAL A 18 3.871 -2.069 -9.899 1.00 0.00 H new ATOM 0 HB VAL A 18 1.196 -0.999 -10.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.514 -1.887 -13.065 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.617 -0.528 -12.741 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.231 -2.199 -12.711 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.943 -3.491 -11.231 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.658 -3.720 -10.817 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.503 -3.199 -9.568 1.00 0.00 H new ATOM 289 N PHE A 19 3.609 1.103 -10.618 1.00 0.00 N ATOM 290 CA PHE A 19 4.367 2.255 -11.204 1.00 0.00 C ATOM 291 C PHE A 19 5.786 2.284 -10.619 1.00 0.00 C ATOM 292 O PHE A 19 6.757 2.538 -11.305 1.00 0.00 O ATOM 293 CB PHE A 19 3.630 3.563 -10.870 1.00 0.00 C ATOM 294 CG PHE A 19 4.046 4.649 -11.877 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.226 5.353 -11.705 1.00 0.00 C ATOM 296 CD2 PHE A 19 3.247 4.933 -12.969 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.600 6.323 -12.610 1.00 0.00 C ATOM 298 CE2 PHE A 19 3.621 5.904 -13.875 1.00 0.00 C ATOM 299 CZ PHE A 19 4.797 6.600 -13.696 1.00 0.00 C ATOM 0 H PHE A 19 2.729 1.350 -10.166 1.00 0.00 H new ATOM 0 HA PHE A 19 4.433 2.145 -12.286 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.552 3.407 -10.909 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.869 3.880 -9.855 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.858 5.140 -10.855 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.324 4.391 -13.114 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.523 6.866 -12.468 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.991 6.119 -14.726 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.089 7.361 -14.405 1.00 0.00 H new ATOM 309 N PHE A 20 5.838 2.005 -9.345 1.00 0.00 N ATOM 310 CA PHE A 20 7.109 1.981 -8.589 1.00 0.00 C ATOM 311 C PHE A 20 7.917 0.790 -9.082 1.00 0.00 C ATOM 312 O PHE A 20 9.059 0.934 -9.451 1.00 0.00 O ATOM 313 CB PHE A 20 6.758 1.863 -7.086 1.00 0.00 C ATOM 314 CG PHE A 20 7.922 2.324 -6.194 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.376 3.631 -6.245 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.530 1.437 -5.324 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.419 4.042 -5.440 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.573 1.847 -4.519 1.00 0.00 C ATOM 319 CZ PHE A 20 10.018 3.150 -4.577 1.00 0.00 C ATOM 0 H PHE A 20 5.016 1.785 -8.782 1.00 0.00 H new ATOM 0 HA PHE A 20 7.703 2.883 -8.734 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.874 2.463 -6.870 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.506 0.829 -6.851 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.910 4.334 -6.920 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.185 0.415 -5.274 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.766 5.064 -5.486 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.041 1.146 -3.843 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.835 3.471 -3.947 1.00 0.00 H new ATOM 329 N ALA A 21 7.291 -0.352 -9.088 1.00 0.00 N ATOM 330 CA ALA A 21 7.957 -1.606 -9.540 1.00 0.00 C ATOM 331 C ALA A 21 8.660 -1.484 -10.892 1.00 0.00 C ATOM 332 O ALA A 21 9.813 -1.837 -11.031 1.00 0.00 O ATOM 333 CB ALA A 21 6.885 -2.686 -9.585 1.00 0.00 C ATOM 0 H ALA A 21 6.322 -0.472 -8.792 1.00 0.00 H new ATOM 0 HA ALA A 21 8.753 -1.850 -8.837 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.329 -3.626 -9.912 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.456 -2.814 -8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.102 -2.392 -10.284 1.00 0.00 H new ATOM 339 N GLU A 22 7.922 -0.981 -11.838 1.00 0.00 N ATOM 340 CA GLU A 22 8.431 -0.785 -13.230 1.00 0.00 C ATOM 341 C GLU A 22 9.636 0.161 -13.311 1.00 0.00 C ATOM 342 O GLU A 22 10.526 -0.031 -14.117 1.00 0.00 O ATOM 343 CB GLU A 22 7.289 -0.226 -14.088 1.00 0.00 C ATOM 344 CG GLU A 22 6.125 -1.239 -14.126 1.00 0.00 C ATOM 345 CD GLU A 22 4.858 -0.571 -14.685 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.381 0.337 -14.023 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.434 -1.009 -15.742 1.00 0.00 O ATOM 0 H GLU A 22 6.955 -0.687 -11.703 1.00 0.00 H new ATOM 0 HA GLU A 22 8.772 -1.754 -13.594 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.945 0.724 -13.679 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.644 -0.027 -15.099 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.397 -2.094 -14.745 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.932 -1.620 -13.123 1.00 0.00 H new ATOM 354 N ASP A 23 9.612 1.149 -12.458 1.00 0.00 N ATOM 355 CA ASP A 23 10.700 2.171 -12.402 1.00 0.00 C ATOM 356 C ASP A 23 11.941 1.745 -11.603 1.00 0.00 C ATOM 357 O ASP A 23 13.057 1.787 -12.085 1.00 0.00 O ATOM 358 CB ASP A 23 10.077 3.458 -11.805 1.00 0.00 C ATOM 359 CG ASP A 23 11.170 4.473 -11.415 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.624 5.157 -12.318 1.00 0.00 O ATOM 361 OD2 ASP A 23 11.487 4.502 -10.236 1.00 0.00 O ATOM 0 H ASP A 23 8.864 1.295 -11.780 1.00 0.00 H new ATOM 0 HA ASP A 23 11.076 2.324 -13.414 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.400 3.909 -12.531 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.482 3.205 -10.928 1.00 0.00 H new ATOM 366 N VAL A 24 11.671 1.349 -10.395 1.00 0.00 N ATOM 367 CA VAL A 24 12.706 0.896 -9.423 1.00 0.00 C ATOM 368 C VAL A 24 13.341 -0.433 -9.851 1.00 0.00 C ATOM 369 O VAL A 24 14.551 -0.558 -9.876 1.00 0.00 O ATOM 370 CB VAL A 24 12.040 0.748 -8.032 1.00 0.00 C ATOM 371 CG1 VAL A 24 13.121 0.675 -6.932 1.00 0.00 C ATOM 372 CG2 VAL A 24 11.040 1.909 -7.709 1.00 0.00 C ATOM 0 H VAL A 24 10.723 1.319 -10.021 1.00 0.00 H new ATOM 0 HA VAL A 24 13.505 1.636 -9.385 1.00 0.00 H new ATOM 0 HB VAL A 24 11.464 -0.177 -8.056 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.643 0.571 -5.958 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.767 -0.184 -7.113 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.718 1.587 -6.947 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.605 1.751 -6.722 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.571 2.861 -7.723 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.247 1.925 -8.457 1.00 0.00 H new ATOM 382 N GLY A 25 12.495 -1.378 -10.173 1.00 0.00 N ATOM 383 CA GLY A 25 12.962 -2.730 -10.607 1.00 0.00 C ATOM 384 C GLY A 25 12.789 -2.925 -12.115 1.00 0.00 C ATOM 385 O GLY A 25 11.907 -2.353 -12.727 1.00 0.00 O ATOM 0 H GLY A 25 11.481 -1.267 -10.153 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.011 -2.857 -10.341 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.403 -3.498 -10.073 1.00 0.00 H new