USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 18 ASN : amide:sc= 0.851 K(o=0.85,f=-0.014) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 95:sc= 1.19 USER MOD Single : A 26 HIS : no HD1:sc= -0.0476 X(o=-0.048,f=-0.42) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.025 -13.243 6.071 1.00 0.00 N ATOM 202 CA GLU A 15 29.334 -12.931 5.523 1.00 0.00 C ATOM 203 C GLU A 15 29.236 -11.932 4.370 1.00 0.00 C ATOM 204 O GLU A 15 30.065 -11.038 4.244 1.00 0.00 O ATOM 205 CB GLU A 15 30.019 -14.210 5.051 1.00 0.00 C ATOM 206 CG GLU A 15 31.151 -14.656 5.959 1.00 0.00 C ATOM 207 CD GLU A 15 32.428 -13.881 5.708 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.509 -12.709 6.122 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.352 -14.445 5.081 1.00 0.00 O ATOM 0 HA GLU A 15 29.928 -12.471 6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.279 -15.008 4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.409 -14.055 4.045 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.851 -14.530 6.999 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.338 -15.719 5.808 1.00 0.00 H new ATOM 216 N GLU A 16 28.215 -12.085 3.536 1.00 0.00 N ATOM 217 CA GLU A 16 28.032 -11.214 2.382 1.00 0.00 C ATOM 218 C GLU A 16 27.618 -9.819 2.833 1.00 0.00 C ATOM 219 O GLU A 16 28.068 -8.815 2.274 1.00 0.00 O ATOM 220 CB GLU A 16 26.983 -11.788 1.429 1.00 0.00 C ATOM 221 CG GLU A 16 27.574 -12.408 0.173 1.00 0.00 C ATOM 222 CD GLU A 16 28.292 -13.712 0.454 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.642 -14.661 0.947 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.513 -13.795 0.188 1.00 0.00 O ATOM 0 H GLU A 16 27.500 -12.805 3.638 1.00 0.00 H new ATOM 0 HA GLU A 16 28.982 -11.149 1.852 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.400 -12.543 1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.293 -10.995 1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.778 -12.584 -0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.270 -11.704 -0.283 1.00 0.00 H new ATOM 231 N LEU A 17 26.766 -9.760 3.853 1.00 0.00 N ATOM 232 CA LEU A 17 26.369 -8.490 4.437 1.00 0.00 C ATOM 233 C LEU A 17 27.579 -7.822 5.067 1.00 0.00 C ATOM 234 O LEU A 17 27.764 -6.622 4.932 1.00 0.00 O ATOM 235 CB LEU A 17 25.274 -8.689 5.485 1.00 0.00 C ATOM 236 CG LEU A 17 24.081 -7.737 5.365 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.220 -8.100 4.164 1.00 0.00 C ATOM 238 CD2 LEU A 17 23.254 -7.756 6.641 1.00 0.00 C ATOM 0 H LEU A 17 26.340 -10.578 4.289 1.00 0.00 H new ATOM 0 HA LEU A 17 25.970 -7.853 3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.910 -9.714 5.417 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.714 -8.572 6.475 1.00 0.00 H new ATOM 0 HG LEU A 17 24.463 -6.727 5.217 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.378 -7.411 4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.817 -8.032 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.847 -9.118 4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 17 22.410 -7.074 6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 17 22.884 -8.766 6.820 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.874 -7.442 7.481 1.00 0.00 H new ATOM 250 N ASN A 18 28.409 -8.625 5.728 1.00 0.00 N ATOM 251 CA ASN A 18 29.656 -8.136 6.312 1.00 0.00 C ATOM 252 C ASN A 18 30.600 -7.652 5.214 1.00 0.00 C ATOM 253 O ASN A 18 31.269 -6.627 5.359 1.00 0.00 O ATOM 254 CB ASN A 18 30.327 -9.238 7.147 1.00 0.00 C ATOM 255 CG ASN A 18 31.829 -9.050 7.301 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.297 -8.015 7.788 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.598 -10.045 6.889 1.00 0.00 N ATOM 0 H ASN A 18 28.240 -9.620 5.873 1.00 0.00 H new ATOM 0 HA ASN A 18 29.426 -7.297 6.969 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.868 -9.264 8.136 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.135 -10.204 6.681 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.612 -9.972 6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.176 -10.885 6.492 1.00 0.00 H new ATOM 264 N ARG A 19 30.634 -8.386 4.108 1.00 0.00 N ATOM 265 CA ARG A 19 31.476 -8.016 2.974 1.00 0.00 C ATOM 266 C ARG A 19 31.088 -6.648 2.429 1.00 0.00 C ATOM 267 O ARG A 19 31.920 -5.741 2.343 1.00 0.00 O ATOM 268 CB ARG A 19 31.368 -9.067 1.874 1.00 0.00 C ATOM 269 CG ARG A 19 32.396 -10.177 2.012 1.00 0.00 C ATOM 270 CD ARG A 19 32.388 -11.111 0.811 1.00 0.00 C ATOM 271 NE ARG A 19 31.761 -12.399 1.102 1.00 0.00 N ATOM 272 CZ ARG A 19 32.218 -13.280 1.988 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.305 -13.024 2.708 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.584 -14.427 2.151 1.00 0.00 N ATOM 0 H ARG A 19 30.091 -9.238 3.971 1.00 0.00 H new ATOM 0 HA ARG A 19 32.508 -7.965 3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.368 -9.501 1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.490 -8.584 0.904 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.388 -9.741 2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.194 -10.749 2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.859 -10.632 -0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.413 -11.277 0.478 1.00 0.00 H new ATOM 0 HE ARG A 19 30.913 -12.639 0.589 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.802 -12.142 2.585 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.643 -13.710 3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.751 -14.632 1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.928 -15.108 2.828 1.00 0.00 H new ATOM 288 N TYR A 20 29.818 -6.503 2.078 1.00 0.00 N ATOM 289 CA TYR A 20 29.303 -5.239 1.568 1.00 0.00 C ATOM 290 C TYR A 20 29.410 -4.160 2.645 1.00 0.00 C ATOM 291 O TYR A 20 29.627 -2.987 2.350 1.00 0.00 O ATOM 292 CB TYR A 20 27.848 -5.421 1.094 1.00 0.00 C ATOM 293 CG TYR A 20 26.854 -4.434 1.676 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.253 -4.666 2.909 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.516 -3.276 0.988 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.344 -3.767 3.440 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.610 -2.372 1.510 1.00 0.00 C ATOM 298 CZ TYR A 20 25.027 -2.620 2.737 1.00 0.00 C ATOM 299 OH TYR A 20 24.125 -1.722 3.260 1.00 0.00 O ATOM 0 H TYR A 20 29.123 -7.247 2.137 1.00 0.00 H new ATOM 0 HA TYR A 20 29.899 -4.919 0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.823 -5.340 0.007 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.524 -6.431 1.346 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.499 -5.561 3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.969 -3.078 0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.885 -3.961 4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.359 -1.476 0.961 1.00 0.00 H new ATOM 0 HH TYR A 20 24.015 -0.970 2.641 1.00 0.00 H new ATOM 309 N TYR A 21 29.274 -4.589 3.892 1.00 0.00 N ATOM 310 CA TYR A 21 29.345 -3.705 5.049 1.00 0.00 C ATOM 311 C TYR A 21 30.667 -2.961 5.100 1.00 0.00 C ATOM 312 O TYR A 21 30.704 -1.733 5.075 1.00 0.00 O ATOM 313 CB TYR A 21 29.195 -4.526 6.321 1.00 0.00 C ATOM 314 CG TYR A 21 28.469 -3.820 7.427 1.00 0.00 C ATOM 315 CD1 TYR A 21 27.084 -3.776 7.451 1.00 0.00 C ATOM 316 CD2 TYR A 21 29.169 -3.214 8.455 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.414 -3.145 8.477 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.514 -2.576 9.480 1.00 0.00 C ATOM 319 CZ TYR A 21 27.133 -2.544 9.492 1.00 0.00 C ATOM 320 OH TYR A 21 26.473 -1.918 10.524 1.00 0.00 O ATOM 0 H TYR A 21 29.110 -5.567 4.132 1.00 0.00 H new ATOM 0 HA TYR A 21 28.540 -2.975 4.964 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.664 -5.448 6.084 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.186 -4.810 6.675 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.522 -4.242 6.655 1.00 0.00 H new ATOM 0 HD2 TYR A 21 30.249 -3.243 8.452 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.334 -3.121 8.487 1.00 0.00 H new ATOM 0 HE2 TYR A 21 29.075 -2.102 10.272 1.00 0.00 H new ATOM 0 HH TYR A 21 27.127 -1.549 11.154 1.00 0.00 H new ATOM 330 N ALA A 22 31.753 -3.712 5.179 1.00 0.00 N ATOM 331 CA ALA A 22 33.073 -3.122 5.296 1.00 0.00 C ATOM 332 C ALA A 22 33.491 -2.453 3.992 1.00 0.00 C ATOM 333 O ALA A 22 34.300 -1.524 3.994 1.00 0.00 O ATOM 334 CB ALA A 22 34.077 -4.169 5.737 1.00 0.00 C ATOM 0 H ALA A 22 31.745 -4.732 5.164 1.00 0.00 H new ATOM 0 HA ALA A 22 33.042 -2.344 6.059 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.064 -3.714 5.821 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.780 -4.573 6.705 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.110 -4.974 5.002 1.00 0.00 H new ATOM 340 N SER A 23 32.924 -2.913 2.881 1.00 0.00 N ATOM 341 CA SER A 23 33.111 -2.232 1.609 1.00 0.00 C ATOM 342 C SER A 23 32.493 -0.835 1.677 1.00 0.00 C ATOM 343 O SER A 23 33.110 0.147 1.277 1.00 0.00 O ATOM 344 CB SER A 23 32.483 -3.036 0.468 1.00 0.00 C ATOM 345 OG SER A 23 33.068 -4.326 0.366 1.00 0.00 O ATOM 0 H SER A 23 32.337 -3.746 2.837 1.00 0.00 H new ATOM 0 HA SER A 23 34.179 -2.142 1.413 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.410 -3.133 0.635 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.612 -2.500 -0.472 1.00 0.00 H new ATOM 0 HG SER A 23 32.524 -4.972 0.862 1.00 0.00 H new ATOM 351 N LEU A 24 31.279 -0.765 2.218 1.00 0.00 N ATOM 352 CA LEU A 24 30.572 0.489 2.427 1.00 0.00 C ATOM 353 C LEU A 24 31.309 1.338 3.443 1.00 0.00 C ATOM 354 O LEU A 24 31.353 2.552 3.327 1.00 0.00 O ATOM 355 CB LEU A 24 29.154 0.209 2.932 1.00 0.00 C ATOM 356 CG LEU A 24 28.164 1.366 2.800 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.530 1.371 1.418 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.096 1.266 3.879 1.00 0.00 C ATOM 0 H LEU A 24 30.757 -1.586 2.525 1.00 0.00 H new ATOM 0 HA LEU A 24 30.521 1.025 1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.757 -0.649 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.212 -0.078 3.982 1.00 0.00 H new ATOM 0 HG LEU A 24 28.704 2.304 2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.828 2.202 1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.307 1.483 0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.000 0.432 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.396 2.095 3.776 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.560 0.323 3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.566 1.308 4.861 1.00 0.00 H new ATOM 370 N ARG A 25 31.880 0.683 4.441 1.00 0.00 N ATOM 371 CA ARG A 25 32.658 1.365 5.461 1.00 0.00 C ATOM 372 C ARG A 25 33.775 2.183 4.824 1.00 0.00 C ATOM 373 O ARG A 25 33.841 3.395 4.999 1.00 0.00 O ATOM 374 CB ARG A 25 33.247 0.355 6.445 1.00 0.00 C ATOM 375 CG ARG A 25 32.273 -0.088 7.525 1.00 0.00 C ATOM 376 CD ARG A 25 31.723 1.096 8.298 1.00 0.00 C ATOM 377 NE ARG A 25 32.785 2.012 8.722 1.00 0.00 N ATOM 378 CZ ARG A 25 32.576 3.138 9.399 1.00 0.00 C ATOM 379 NH1 ARG A 25 31.352 3.480 9.776 1.00 0.00 N ATOM 380 NH2 ARG A 25 33.601 3.920 9.707 1.00 0.00 N ATOM 0 H ARG A 25 31.818 -0.327 4.566 1.00 0.00 H new ATOM 0 HA ARG A 25 31.995 2.040 6.002 1.00 0.00 H new ATOM 0 HB2 ARG A 25 33.586 -0.521 5.893 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.126 0.793 6.918 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.451 -0.641 7.070 1.00 0.00 H new ATOM 0 HG3 ARG A 25 32.775 -0.770 8.211 1.00 0.00 H new ATOM 0 HD2 ARG A 25 31.006 1.634 7.677 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.181 0.738 9.173 1.00 0.00 H new ATOM 0 HE ARG A 25 33.747 1.771 8.483 1.00 0.00 H new ATOM 0 HH11 ARG A 25 30.561 2.878 9.547 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.201 4.345 10.295 1.00 0.00 H new ATOM 0 HH21 ARG A 25 34.545 3.658 9.425 1.00 0.00 H new ATOM 0 HH22 ARG A 25 33.445 4.784 10.226 1.00 0.00 H new ATOM 394 N HIS A 26 34.631 1.515 4.061 1.00 0.00 N ATOM 395 CA HIS A 26 35.755 2.183 3.418 1.00 0.00 C ATOM 396 C HIS A 26 35.284 3.093 2.283 1.00 0.00 C ATOM 397 O HIS A 26 35.790 4.201 2.115 1.00 0.00 O ATOM 398 CB HIS A 26 36.757 1.158 2.886 1.00 0.00 C ATOM 399 CG HIS A 26 38.138 1.711 2.677 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.465 3.042 2.857 1.00 0.00 N ATOM 401 CD2 HIS A 26 39.281 1.097 2.297 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.747 3.217 2.593 1.00 0.00 C ATOM 403 NE2 HIS A 26 40.265 2.052 2.252 1.00 0.00 N ATOM 0 H HIS A 26 34.569 0.514 3.873 1.00 0.00 H new ATOM 0 HA HIS A 26 36.246 2.801 4.170 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.812 0.322 3.583 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.388 0.760 1.941 1.00 0.00 H new ATOM 0 HD2 HIS A 26 39.398 0.048 2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.281 4.154 2.647 1.00 0.00 H new ATOM 0 HE2 HIS A 26 41.239 1.888 1.996 1.00 0.00 H new ATOM 412 N TYR A 27 34.317 2.622 1.505 1.00 0.00 N ATOM 413 CA TYR A 27 33.798 3.398 0.388 1.00 0.00 C ATOM 414 C TYR A 27 33.184 4.702 0.879 1.00 0.00 C ATOM 415 O TYR A 27 33.520 5.776 0.388 1.00 0.00 O ATOM 416 CB TYR A 27 32.757 2.591 -0.390 1.00 0.00 C ATOM 417 CG TYR A 27 32.701 2.928 -1.863 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.546 2.303 -2.771 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.802 3.870 -2.343 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.494 2.608 -4.118 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.741 4.179 -3.687 1.00 0.00 C ATOM 422 CZ TYR A 27 32.592 3.546 -4.571 1.00 0.00 C ATOM 423 OH TYR A 27 32.539 3.847 -5.912 1.00 0.00 O ATOM 0 H TYR A 27 33.878 1.709 1.627 1.00 0.00 H new ATOM 0 HA TYR A 27 34.630 3.632 -0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.976 1.529 -0.278 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.775 2.762 0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.254 1.568 -2.419 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.139 4.370 -1.653 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.157 2.113 -4.812 1.00 0.00 H new ATOM 0 HE2 TYR A 27 31.032 4.911 -4.045 1.00 0.00 H new ATOM 0 HH TYR A 27 31.850 4.526 -6.068 1.00 0.00 H new