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 -0.739 0.264 -11.126 1.00 0.00 N ATOM 218 CA GLN A 15 -0.015 1.517 -11.523 1.00 0.00 C ATOM 219 C GLN A 15 0.059 2.489 -10.335 1.00 0.00 C ATOM 220 O GLN A 15 0.058 3.699 -10.452 1.00 0.00 O ATOM 221 CB GLN A 15 -0.768 2.147 -12.726 1.00 0.00 C ATOM 222 CG GLN A 15 -0.188 1.594 -14.039 1.00 0.00 C ATOM 223 CD GLN A 15 -0.861 2.304 -15.221 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.649 1.728 -15.944 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.575 3.557 -15.449 1.00 0.00 N ATOM 0 HA GLN A 15 1.010 1.290 -11.816 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.832 1.920 -12.662 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.671 3.232 -12.702 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.890 1.751 -14.070 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.355 0.519 -14.101 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.086 4.047 -14.846 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.012 4.046 -16.230 1.00 0.00 H new ATOM 234 N PHE A 16 0.120 1.843 -9.210 1.00 0.00 N ATOM 235 CA PHE A 16 0.207 2.483 -7.878 1.00 0.00 C ATOM 236 C PHE A 16 1.003 1.381 -7.211 1.00 0.00 C ATOM 237 O PHE A 16 0.484 0.299 -7.013 1.00 0.00 O ATOM 238 CB PHE A 16 -1.205 2.636 -7.269 1.00 0.00 C ATOM 239 CG PHE A 16 -1.128 2.535 -5.730 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.545 3.547 -4.988 1.00 0.00 C ATOM 241 CD2 PHE A 16 -1.634 1.427 -5.072 1.00 0.00 C ATOM 242 CE1 PHE A 16 -0.469 3.454 -3.614 1.00 0.00 C ATOM 243 CE2 PHE A 16 -1.559 1.335 -3.698 1.00 0.00 C ATOM 244 CZ PHE A 16 -0.977 2.348 -2.968 1.00 0.00 C ATOM 0 H PHE A 16 0.112 0.824 -9.163 1.00 0.00 H new ATOM 0 HA PHE A 16 0.629 3.486 -7.816 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.633 3.596 -7.558 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.865 1.862 -7.660 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.146 4.417 -5.489 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.091 0.629 -5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.011 4.249 -3.044 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.957 0.467 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.919 2.275 -1.892 1.00 0.00 H new ATOM 254 N LEU A 17 2.235 1.701 -6.908 1.00 0.00 N ATOM 255 CA LEU A 17 3.186 0.756 -6.257 1.00 0.00 C ATOM 256 C LEU A 17 3.833 -0.030 -7.406 1.00 0.00 C ATOM 257 O LEU A 17 4.956 -0.483 -7.295 1.00 0.00 O ATOM 258 CB LEU A 17 2.447 -0.224 -5.297 1.00 0.00 C ATOM 259 CG LEU A 17 3.409 -0.641 -4.181 1.00 0.00 C ATOM 260 CD1 LEU A 17 3.226 0.309 -2.976 1.00 0.00 C ATOM 261 CD2 LEU A 17 3.085 -2.088 -3.754 1.00 0.00 C ATOM 0 H LEU A 17 2.635 2.621 -7.095 1.00 0.00 H new ATOM 0 HA LEU A 17 3.918 1.293 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.564 0.256 -4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.102 -1.101 -5.845 1.00 0.00 H new ATOM 0 HG LEU A 17 4.439 -0.586 -4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.908 0.018 -2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.442 1.332 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.199 0.247 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.765 -2.394 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.058 -2.139 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.202 -2.754 -4.608 1.00 0.00 H new ATOM 273 N VAL A 18 3.091 -0.157 -8.483 1.00 0.00 N ATOM 274 CA VAL A 18 3.572 -0.886 -9.681 1.00 0.00 C ATOM 275 C VAL A 18 4.188 0.186 -10.570 1.00 0.00 C ATOM 276 O VAL A 18 5.216 -0.026 -11.181 1.00 0.00 O ATOM 277 CB VAL A 18 2.369 -1.573 -10.368 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.861 -2.405 -11.574 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.680 -2.511 -9.353 1.00 0.00 C ATOM 0 H VAL A 18 2.151 0.227 -8.574 1.00 0.00 H new ATOM 0 HA VAL A 18 4.297 -1.667 -9.452 1.00 0.00 H new ATOM 0 HB VAL A 18 1.667 -0.815 -10.715 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.010 -2.887 -12.055 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.359 -1.750 -12.289 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.562 -3.165 -11.230 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.830 -3.000 -9.829 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.390 -3.265 -9.015 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.333 -1.930 -8.498 1.00 0.00 H new ATOM 289 N PHE A 19 3.534 1.323 -10.597 1.00 0.00 N ATOM 290 CA PHE A 19 4.030 2.465 -11.430 1.00 0.00 C ATOM 291 C PHE A 19 5.485 2.769 -11.024 1.00 0.00 C ATOM 292 O PHE A 19 6.276 3.255 -11.811 1.00 0.00 O ATOM 293 CB PHE A 19 3.107 3.675 -11.176 1.00 0.00 C ATOM 294 CG PHE A 19 3.712 4.968 -11.747 1.00 0.00 C ATOM 295 CD1 PHE A 19 3.628 5.243 -13.100 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.350 5.870 -10.915 1.00 0.00 C ATOM 297 CE1 PHE A 19 4.173 6.402 -13.613 1.00 0.00 C ATOM 298 CE2 PHE A 19 4.895 7.029 -11.428 1.00 0.00 C ATOM 299 CZ PHE A 19 4.806 7.296 -12.777 1.00 0.00 C ATOM 0 H PHE A 19 2.677 1.510 -10.077 1.00 0.00 H new ATOM 0 HA PHE A 19 4.014 2.228 -12.494 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.133 3.494 -11.631 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.941 3.790 -10.105 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.132 4.546 -13.759 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.422 5.666 -9.857 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.103 6.609 -14.671 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.392 7.728 -10.772 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.231 8.204 -13.178 1.00 0.00 H new ATOM 309 N PHE A 20 5.770 2.454 -9.786 1.00 0.00 N ATOM 310 CA PHE A 20 7.118 2.663 -9.202 1.00 0.00 C ATOM 311 C PHE A 20 7.947 1.418 -9.515 1.00 0.00 C ATOM 312 O PHE A 20 9.095 1.522 -9.890 1.00 0.00 O ATOM 313 CB PHE A 20 6.942 2.869 -7.682 1.00 0.00 C ATOM 314 CG PHE A 20 8.283 3.058 -6.945 1.00 0.00 C ATOM 315 CD1 PHE A 20 9.248 3.934 -7.415 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.536 2.352 -5.781 1.00 0.00 C ATOM 317 CE1 PHE A 20 10.437 4.101 -6.735 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.726 2.520 -5.101 1.00 0.00 C ATOM 319 CZ PHE A 20 10.677 3.395 -5.578 1.00 0.00 C ATOM 0 H PHE A 20 5.095 2.047 -9.139 1.00 0.00 H new ATOM 0 HA PHE A 20 7.627 3.535 -9.612 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.312 3.741 -7.509 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.420 2.010 -7.262 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.068 4.491 -8.322 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.796 1.663 -5.401 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.181 4.787 -7.111 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.911 1.964 -4.194 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.608 3.527 -5.046 1.00 0.00 H new ATOM 329 N ALA A 21 7.330 0.272 -9.363 1.00 0.00 N ATOM 330 CA ALA A 21 8.020 -1.031 -9.629 1.00 0.00 C ATOM 331 C ALA A 21 8.746 -1.052 -10.974 1.00 0.00 C ATOM 332 O ALA A 21 9.886 -1.461 -11.046 1.00 0.00 O ATOM 333 CB ALA A 21 6.990 -2.165 -9.600 1.00 0.00 C ATOM 0 H ALA A 21 6.360 0.182 -9.060 1.00 0.00 H new ATOM 0 HA ALA A 21 8.770 -1.163 -8.849 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.489 -3.115 -9.793 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.513 -2.198 -8.620 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.234 -1.990 -10.366 1.00 0.00 H new ATOM 339 N GLU A 22 8.049 -0.600 -11.982 1.00 0.00 N ATOM 340 CA GLU A 22 8.609 -0.549 -13.374 1.00 0.00 C ATOM 341 C GLU A 22 10.004 0.092 -13.395 1.00 0.00 C ATOM 342 O GLU A 22 10.894 -0.351 -14.095 1.00 0.00 O ATOM 343 CB GLU A 22 7.650 0.268 -14.275 1.00 0.00 C ATOM 344 CG GLU A 22 6.597 -0.659 -14.919 1.00 0.00 C ATOM 345 CD GLU A 22 5.496 -0.978 -13.892 1.00 0.00 C ATOM 346 OE1 GLU A 22 5.691 -1.941 -13.168 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.524 -0.238 -13.890 1.00 0.00 O ATOM 0 H GLU A 22 7.092 -0.255 -11.902 1.00 0.00 H new ATOM 0 HA GLU A 22 8.703 -1.569 -13.746 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.154 1.038 -13.685 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.218 0.779 -15.052 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.163 -0.179 -15.796 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.069 -1.581 -15.260 1.00 0.00 H new ATOM 354 N ASP A 23 10.121 1.125 -12.606 1.00 0.00 N ATOM 355 CA ASP A 23 11.390 1.891 -12.480 1.00 0.00 C ATOM 356 C ASP A 23 12.384 1.167 -11.555 1.00 0.00 C ATOM 357 O ASP A 23 13.539 0.989 -11.886 1.00 0.00 O ATOM 358 CB ASP A 23 11.014 3.309 -11.941 1.00 0.00 C ATOM 359 CG ASP A 23 11.916 3.753 -10.768 1.00 0.00 C ATOM 360 OD1 ASP A 23 13.032 4.153 -11.055 1.00 0.00 O ATOM 361 OD2 ASP A 23 11.434 3.661 -9.652 1.00 0.00 O ATOM 0 H ASP A 23 9.362 1.480 -12.025 1.00 0.00 H new ATOM 0 HA ASP A 23 11.891 1.978 -13.444 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.092 4.035 -12.751 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.974 3.306 -11.615 1.00 0.00 H new ATOM 366 N VAL A 24 11.861 0.784 -10.420 1.00 0.00 N ATOM 367 CA VAL A 24 12.639 0.069 -9.364 1.00 0.00 C ATOM 368 C VAL A 24 13.431 -1.105 -9.948 1.00 0.00 C ATOM 369 O VAL A 24 14.620 -1.220 -9.736 1.00 0.00 O ATOM 370 CB VAL A 24 11.658 -0.437 -8.279 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.434 -1.048 -7.091 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.774 0.712 -7.728 1.00 0.00 C ATOM 0 H VAL A 24 10.885 0.945 -10.172 1.00 0.00 H new ATOM 0 HA VAL A 24 13.358 0.762 -8.927 1.00 0.00 H new ATOM 0 HB VAL A 24 11.025 -1.188 -8.752 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.729 -1.399 -6.337 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.036 -1.886 -7.442 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.085 -0.291 -6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.098 0.319 -6.969 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.409 1.480 -7.286 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.193 1.146 -8.542 1.00 0.00 H new ATOM 382 N GLY A 25 12.733 -1.943 -10.669 1.00 0.00 N ATOM 383 CA GLY A 25 13.359 -3.148 -11.309 1.00 0.00 C ATOM 384 C GLY A 25 14.227 -3.957 -10.324 1.00 0.00 C ATOM 385 O GLY A 25 15.099 -4.698 -10.734 1.00 0.00 O ATOM 0 H GLY A 25 11.734 -1.844 -10.847 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.575 -3.791 -11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.972 -2.830 -12.152 1.00 0.00 H new