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= -0.616 K(o=-0.62,f=0) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -2.103 1.677 -10.571 1.00 0.00 N ATOM 218 CA GLN A 15 -0.750 1.163 -10.949 1.00 0.00 C ATOM 219 C GLN A 15 0.420 1.891 -10.276 1.00 0.00 C ATOM 220 O GLN A 15 1.530 1.900 -10.766 1.00 0.00 O ATOM 221 CB GLN A 15 -0.617 1.256 -12.488 1.00 0.00 C ATOM 222 CG GLN A 15 -1.749 0.460 -13.166 1.00 0.00 C ATOM 223 CD GLN A 15 -1.331 0.100 -14.597 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.874 0.596 -15.563 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.364 -0.761 -14.775 1.00 0.00 N ATOM 0 HA GLN A 15 -0.685 0.134 -10.594 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.657 2.299 -12.802 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.351 0.865 -12.801 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.962 -0.446 -12.599 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.665 1.050 -13.180 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.098 -1.183 -13.969 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.071 -1.011 -15.720 1.00 0.00 H new ATOM 234 N PHE A 16 0.148 2.486 -9.147 1.00 0.00 N ATOM 235 CA PHE A 16 1.231 3.223 -8.416 1.00 0.00 C ATOM 236 C PHE A 16 2.293 2.223 -7.932 1.00 0.00 C ATOM 237 O PHE A 16 3.446 2.568 -7.759 1.00 0.00 O ATOM 238 CB PHE A 16 0.631 3.985 -7.205 1.00 0.00 C ATOM 239 CG PHE A 16 -0.615 3.278 -6.639 1.00 0.00 C ATOM 240 CD1 PHE A 16 -1.874 3.569 -7.135 1.00 0.00 C ATOM 241 CD2 PHE A 16 -0.489 2.342 -5.631 1.00 0.00 C ATOM 242 CE1 PHE A 16 -2.988 2.932 -6.630 1.00 0.00 C ATOM 243 CE2 PHE A 16 -1.602 1.704 -5.125 1.00 0.00 C ATOM 244 CZ PHE A 16 -2.853 1.999 -5.624 1.00 0.00 C ATOM 0 H PHE A 16 -0.768 2.497 -8.698 1.00 0.00 H new ATOM 0 HA PHE A 16 1.694 3.944 -9.090 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.385 4.073 -6.423 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.367 4.998 -7.509 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.985 4.300 -7.923 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.489 2.108 -5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -3.967 3.164 -7.023 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.494 0.973 -4.337 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.725 1.500 -5.228 1.00 0.00 H new ATOM 254 N LEU A 17 1.853 1.006 -7.737 1.00 0.00 N ATOM 255 CA LEU A 17 2.748 -0.090 -7.272 1.00 0.00 C ATOM 256 C LEU A 17 3.677 -0.456 -8.429 1.00 0.00 C ATOM 257 O LEU A 17 4.824 -0.805 -8.235 1.00 0.00 O ATOM 258 CB LEU A 17 1.898 -1.307 -6.878 1.00 0.00 C ATOM 259 CG LEU A 17 1.140 -1.013 -5.555 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.223 -1.735 -5.567 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.972 -1.507 -4.352 1.00 0.00 C ATOM 0 H LEU A 17 0.885 0.722 -7.886 1.00 0.00 H new ATOM 0 HA LEU A 17 3.330 0.225 -6.406 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.187 -1.538 -7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.535 -2.183 -6.756 1.00 0.00 H new ATOM 0 HG LEU A 17 0.982 0.062 -5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.753 -1.527 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.816 -1.380 -6.410 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.065 -2.809 -5.662 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.434 -1.298 -3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.137 -2.581 -4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.933 -0.992 -4.338 1.00 0.00 H new ATOM 273 N VAL A 18 3.120 -0.353 -9.610 1.00 0.00 N ATOM 274 CA VAL A 18 3.871 -0.665 -10.861 1.00 0.00 C ATOM 275 C VAL A 18 4.896 0.447 -11.057 1.00 0.00 C ATOM 276 O VAL A 18 6.047 0.211 -11.360 1.00 0.00 O ATOM 277 CB VAL A 18 2.855 -0.729 -12.030 1.00 0.00 C ATOM 278 CG1 VAL A 18 3.533 -1.175 -13.339 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.772 -1.757 -11.660 1.00 0.00 C ATOM 0 H VAL A 18 2.155 -0.059 -9.760 1.00 0.00 H new ATOM 0 HA VAL A 18 4.390 -1.622 -10.814 1.00 0.00 H new ATOM 0 HB VAL A 18 2.431 0.263 -12.187 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.793 -1.210 -14.139 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.318 -0.466 -13.602 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.968 -2.165 -13.204 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.042 -1.823 -12.467 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.233 -2.733 -11.508 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.272 -1.445 -10.743 1.00 0.00 H new ATOM 289 N PHE A 19 4.432 1.653 -10.871 1.00 0.00 N ATOM 290 CA PHE A 19 5.340 2.825 -11.027 1.00 0.00 C ATOM 291 C PHE A 19 6.451 2.731 -9.963 1.00 0.00 C ATOM 292 O PHE A 19 7.506 3.317 -10.109 1.00 0.00 O ATOM 293 CB PHE A 19 4.530 4.119 -10.840 1.00 0.00 C ATOM 294 CG PHE A 19 5.367 5.299 -11.361 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.335 5.642 -12.700 1.00 0.00 C ATOM 296 CD2 PHE A 19 6.165 6.029 -10.499 1.00 0.00 C ATOM 297 CE1 PHE A 19 6.089 6.698 -13.171 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.919 7.085 -10.968 1.00 0.00 C ATOM 299 CZ PHE A 19 6.881 7.419 -12.304 1.00 0.00 C ATOM 0 H PHE A 19 3.469 1.877 -10.619 1.00 0.00 H new ATOM 0 HA PHE A 19 5.789 2.831 -12.020 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.586 4.056 -11.381 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.285 4.264 -9.788 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.715 5.079 -13.383 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.198 5.771 -9.451 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.058 6.959 -14.219 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.539 7.650 -10.288 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.471 8.245 -12.672 1.00 0.00 H new ATOM 309 N PHE A 20 6.165 1.989 -8.920 1.00 0.00 N ATOM 310 CA PHE A 20 7.145 1.802 -7.813 1.00 0.00 C ATOM 311 C PHE A 20 7.960 0.521 -8.036 1.00 0.00 C ATOM 312 O PHE A 20 9.022 0.374 -7.463 1.00 0.00 O ATOM 313 CB PHE A 20 6.389 1.713 -6.478 1.00 0.00 C ATOM 314 CG PHE A 20 7.412 1.657 -5.327 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.163 2.773 -4.997 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.596 0.490 -4.609 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.080 2.720 -3.968 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.514 0.436 -3.581 1.00 0.00 C ATOM 319 CZ PHE A 20 9.257 1.551 -3.260 1.00 0.00 C ATOM 0 H PHE A 20 5.280 1.499 -8.791 1.00 0.00 H new ATOM 0 HA PHE A 20 7.829 2.650 -7.791 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.734 2.576 -6.358 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.755 0.826 -6.462 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.030 3.691 -5.549 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.016 -0.387 -4.855 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.660 3.596 -3.717 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.651 -0.481 -3.027 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.976 1.509 -2.456 1.00 0.00 H new ATOM 329 N ALA A 21 7.441 -0.367 -8.850 1.00 0.00 N ATOM 330 CA ALA A 21 8.151 -1.644 -9.137 1.00 0.00 C ATOM 331 C ALA A 21 8.667 -1.665 -10.565 1.00 0.00 C ATOM 332 O ALA A 21 9.854 -1.606 -10.782 1.00 0.00 O ATOM 333 CB ALA A 21 7.189 -2.808 -8.907 1.00 0.00 C ATOM 0 H ALA A 21 6.548 -0.256 -9.330 1.00 0.00 H new ATOM 0 HA ALA A 21 9.008 -1.735 -8.470 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.700 -3.748 -9.115 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.850 -2.800 -7.871 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.330 -2.707 -9.571 1.00 0.00 H new ATOM 339 N GLU A 22 7.760 -1.744 -11.494 1.00 0.00 N ATOM 340 CA GLU A 22 8.117 -1.774 -12.947 1.00 0.00 C ATOM 341 C GLU A 22 9.074 -0.632 -13.334 1.00 0.00 C ATOM 342 O GLU A 22 9.958 -0.802 -14.152 1.00 0.00 O ATOM 343 CB GLU A 22 6.822 -1.659 -13.748 1.00 0.00 C ATOM 344 CG GLU A 22 6.992 -2.239 -15.162 1.00 0.00 C ATOM 345 CD GLU A 22 5.664 -2.059 -15.918 1.00 0.00 C ATOM 346 OE1 GLU A 22 5.504 -0.994 -16.492 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.881 -2.995 -15.876 1.00 0.00 O ATOM 0 H GLU A 22 6.758 -1.790 -11.307 1.00 0.00 H new ATOM 0 HA GLU A 22 8.636 -2.708 -13.164 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.022 -2.187 -13.229 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.523 -0.613 -13.814 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.800 -1.730 -15.687 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.260 -3.294 -15.110 1.00 0.00 H new ATOM 354 N ASP A 23 8.844 0.492 -12.710 1.00 0.00 N ATOM 355 CA ASP A 23 9.662 1.718 -12.956 1.00 0.00 C ATOM 356 C ASP A 23 10.805 1.960 -11.949 1.00 0.00 C ATOM 357 O ASP A 23 11.323 3.059 -11.884 1.00 0.00 O ATOM 358 CB ASP A 23 8.692 2.927 -12.963 1.00 0.00 C ATOM 359 CG ASP A 23 9.001 3.848 -14.154 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.860 4.695 -13.976 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.358 3.652 -15.174 1.00 0.00 O ATOM 0 H ASP A 23 8.103 0.615 -12.021 1.00 0.00 H new ATOM 0 HA ASP A 23 10.170 1.581 -13.911 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.662 2.576 -13.023 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.785 3.483 -12.030 1.00 0.00 H new ATOM 366 N VAL A 24 11.174 0.951 -11.196 1.00 0.00 N ATOM 367 CA VAL A 24 12.278 1.108 -10.188 1.00 0.00 C ATOM 368 C VAL A 24 13.203 -0.121 -10.145 1.00 0.00 C ATOM 369 O VAL A 24 14.384 0.016 -9.893 1.00 0.00 O ATOM 370 CB VAL A 24 11.650 1.335 -8.801 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.739 1.690 -7.764 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.618 2.489 -8.846 1.00 0.00 C ATOM 0 H VAL A 24 10.758 0.021 -11.234 1.00 0.00 H new ATOM 0 HA VAL A 24 12.890 1.962 -10.480 1.00 0.00 H new ATOM 0 HB VAL A 24 11.151 0.410 -8.512 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.276 1.847 -6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.458 0.873 -7.697 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.252 2.601 -8.073 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.187 2.631 -7.855 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.113 3.407 -9.162 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.826 2.242 -9.553 1.00 0.00 H new ATOM 382 N GLY A 25 12.646 -1.284 -10.378 1.00 0.00 N ATOM 383 CA GLY A 25 13.444 -2.549 -10.366 1.00 0.00 C ATOM 384 C GLY A 25 13.918 -2.890 -8.949 1.00 0.00 C ATOM 385 O GLY A 25 13.286 -3.657 -8.249 1.00 0.00 O ATOM 0 H GLY A 25 11.654 -1.412 -10.580 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.840 -3.367 -10.757 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.305 -2.445 -11.026 1.00 0.00 H new