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 X(o=0,f=0) 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 80:sc= 0.586 USER MOD Single : A 26 HIS : no HD1:sc= -0.057 X(o=-0.057,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.272 -13.146 5.629 1.00 0.00 N ATOM 202 CA GLU A 15 29.494 -12.928 4.865 1.00 0.00 C ATOM 203 C GLU A 15 29.291 -11.853 3.795 1.00 0.00 C ATOM 204 O GLU A 15 30.095 -10.933 3.676 1.00 0.00 O ATOM 205 CB GLU A 15 29.976 -14.227 4.222 1.00 0.00 C ATOM 206 CG GLU A 15 31.479 -14.447 4.335 1.00 0.00 C ATOM 207 CD GLU A 15 32.025 -14.097 5.706 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.034 -14.981 6.591 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.452 -12.940 5.908 1.00 0.00 O ATOM 0 HA GLU A 15 30.259 -12.581 5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.459 -15.066 4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.696 -14.226 3.168 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.706 -15.490 4.114 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.987 -13.844 3.582 1.00 0.00 H new ATOM 216 N GLU A 16 28.211 -11.963 3.036 1.00 0.00 N ATOM 217 CA GLU A 16 27.927 -11.011 1.967 1.00 0.00 C ATOM 218 C GLU A 16 27.452 -9.693 2.552 1.00 0.00 C ATOM 219 O GLU A 16 27.841 -8.618 2.091 1.00 0.00 O ATOM 220 CB GLU A 16 26.871 -11.568 1.013 1.00 0.00 C ATOM 221 CG GLU A 16 27.388 -11.879 -0.384 1.00 0.00 C ATOM 222 CD GLU A 16 28.897 -11.955 -0.453 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.452 -13.052 -0.247 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.536 -10.915 -0.711 1.00 0.00 O ATOM 0 H GLU A 16 27.515 -12.702 3.139 1.00 0.00 H new ATOM 0 HA GLU A 16 28.846 -10.842 1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.454 -12.478 1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.055 -10.849 0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.966 -12.827 -0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.036 -11.112 -1.074 1.00 0.00 H new ATOM 231 N LEU A 17 26.620 -9.778 3.585 1.00 0.00 N ATOM 232 CA LEU A 17 26.145 -8.587 4.270 1.00 0.00 C ATOM 233 C LEU A 17 27.308 -7.891 4.958 1.00 0.00 C ATOM 234 O LEU A 17 27.374 -6.669 4.986 1.00 0.00 O ATOM 235 CB LEU A 17 25.065 -8.934 5.297 1.00 0.00 C ATOM 236 CG LEU A 17 23.999 -7.856 5.509 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.169 -7.669 4.247 1.00 0.00 C ATOM 238 CD2 LEU A 17 23.109 -8.215 6.692 1.00 0.00 C ATOM 0 H LEU A 17 26.264 -10.656 3.963 1.00 0.00 H new ATOM 0 HA LEU A 17 25.706 -7.919 3.529 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.571 -9.854 4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.547 -9.139 6.253 1.00 0.00 H new ATOM 0 HG LEU A 17 24.499 -6.913 5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.417 -6.899 4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.819 -7.366 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.676 -8.608 3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 17 22.356 -7.439 6.830 1.00 0.00 H new ATOM 0 HD22 LEU A 17 22.616 -9.168 6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.717 -8.295 7.593 1.00 0.00 H new ATOM 250 N ASN A 18 28.234 -8.681 5.493 1.00 0.00 N ATOM 251 CA ASN A 18 29.416 -8.135 6.150 1.00 0.00 C ATOM 252 C ASN A 18 30.388 -7.584 5.112 1.00 0.00 C ATOM 253 O ASN A 18 31.115 -6.625 5.374 1.00 0.00 O ATOM 254 CB ASN A 18 30.105 -9.200 7.005 1.00 0.00 C ATOM 255 CG ASN A 18 31.320 -8.671 7.744 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.204 -7.927 8.721 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.494 -9.059 7.283 1.00 0.00 N ATOM 0 H ASN A 18 28.189 -9.700 5.484 1.00 0.00 H new ATOM 0 HA ASN A 18 29.099 -7.323 6.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.391 -9.596 7.727 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.407 -10.031 6.367 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.350 -8.743 7.738 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.545 -9.675 6.472 1.00 0.00 H new ATOM 264 N ARG A 19 30.395 -8.184 3.925 1.00 0.00 N ATOM 265 CA ARG A 19 31.239 -7.687 2.846 1.00 0.00 C ATOM 266 C ARG A 19 30.751 -6.324 2.379 1.00 0.00 C ATOM 267 O ARG A 19 31.506 -5.355 2.367 1.00 0.00 O ATOM 268 CB ARG A 19 31.258 -8.665 1.678 1.00 0.00 C ATOM 269 CG ARG A 19 32.647 -9.201 1.369 1.00 0.00 C ATOM 270 CD ARG A 19 32.770 -9.625 -0.084 1.00 0.00 C ATOM 271 NE ARG A 19 32.110 -10.901 -0.334 1.00 0.00 N ATOM 272 CZ ARG A 19 32.747 -12.042 -0.575 1.00 0.00 C ATOM 273 NH1 ARG A 19 34.072 -12.065 -0.652 1.00 0.00 N ATOM 274 NH2 ARG A 19 32.048 -13.155 -0.745 1.00 0.00 N ATOM 0 H ARG A 19 29.834 -9.003 3.689 1.00 0.00 H new ATOM 0 HA ARG A 19 32.255 -7.587 3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.594 -9.500 1.901 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.861 -8.170 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.391 -8.435 1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.862 -10.051 2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.334 -8.859 -0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.824 -9.702 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 19 31.090 -10.919 -0.323 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.605 -11.205 -0.526 1.00 0.00 H new ATOM 0 HH12 ARG A 19 34.557 -12.943 -0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.030 -13.131 -0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 19 32.528 -14.036 -0.930 1.00 0.00 H new ATOM 288 N TYR A 20 29.472 -6.253 2.019 1.00 0.00 N ATOM 289 CA TYR A 20 28.858 -4.995 1.607 1.00 0.00 C ATOM 290 C TYR A 20 28.931 -3.983 2.746 1.00 0.00 C ATOM 291 O TYR A 20 29.036 -2.777 2.522 1.00 0.00 O ATOM 292 CB TYR A 20 27.401 -5.239 1.165 1.00 0.00 C ATOM 293 CG TYR A 20 26.355 -4.446 1.924 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.796 -4.942 3.098 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.924 -3.208 1.465 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.842 -4.224 3.794 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.969 -2.485 2.153 1.00 0.00 C ATOM 298 CZ TYR A 20 24.433 -2.997 3.317 1.00 0.00 C ATOM 299 OH TYR A 20 23.480 -2.277 4.002 1.00 0.00 O ATOM 0 H TYR A 20 28.840 -7.054 2.005 1.00 0.00 H new ATOM 0 HA TYR A 20 29.404 -4.586 0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.315 -5.002 0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.178 -6.301 1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.113 -5.904 3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.342 -2.804 0.555 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.420 -4.621 4.705 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.644 -1.524 1.782 1.00 0.00 H new ATOM 0 HH TYR A 20 23.306 -1.435 3.532 1.00 0.00 H new ATOM 309 N TYR A 21 28.879 -4.503 3.964 1.00 0.00 N ATOM 310 CA TYR A 21 28.984 -3.704 5.176 1.00 0.00 C ATOM 311 C TYR A 21 30.258 -2.879 5.182 1.00 0.00 C ATOM 312 O TYR A 21 30.226 -1.646 5.208 1.00 0.00 O ATOM 313 CB TYR A 21 28.994 -4.634 6.382 1.00 0.00 C ATOM 314 CG TYR A 21 28.245 -4.117 7.572 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.872 -4.262 7.663 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.915 -3.499 8.611 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.183 -3.800 8.759 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.242 -3.031 9.714 1.00 0.00 C ATOM 319 CZ TYR A 21 26.870 -3.184 9.788 1.00 0.00 C ATOM 320 OH TYR A 21 26.185 -2.727 10.889 1.00 0.00 O ATOM 0 H TYR A 21 28.762 -5.501 4.140 1.00 0.00 H new ATOM 0 HA TYR A 21 28.132 -3.026 5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.567 -5.593 6.089 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.028 -4.821 6.672 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.334 -4.745 6.861 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.987 -3.382 8.555 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.111 -3.918 8.816 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.780 -2.548 10.516 1.00 0.00 H new ATOM 0 HH TYR A 21 26.815 -2.321 11.521 1.00 0.00 H new ATOM 330 N ALA A 22 31.382 -3.573 5.149 1.00 0.00 N ATOM 331 CA ALA A 22 32.672 -2.923 5.227 1.00 0.00 C ATOM 332 C ALA A 22 32.996 -2.194 3.928 1.00 0.00 C ATOM 333 O ALA A 22 33.821 -1.283 3.913 1.00 0.00 O ATOM 334 CB ALA A 22 33.741 -3.937 5.591 1.00 0.00 C ATOM 0 H ALA A 22 31.424 -4.589 5.068 1.00 0.00 H new ATOM 0 HA ALA A 22 32.642 -2.169 6.013 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.710 -3.440 5.648 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.505 -4.384 6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.777 -4.717 4.830 1.00 0.00 H new ATOM 340 N SER A 23 32.334 -2.584 2.844 1.00 0.00 N ATOM 341 CA SER A 23 32.440 -1.863 1.581 1.00 0.00 C ATOM 342 C SER A 23 31.714 -0.521 1.675 1.00 0.00 C ATOM 343 O SER A 23 32.081 0.445 1.011 1.00 0.00 O ATOM 344 CB SER A 23 31.864 -2.696 0.437 1.00 0.00 C ATOM 345 OG SER A 23 32.668 -3.835 0.188 1.00 0.00 O ATOM 0 H SER A 23 31.718 -3.396 2.815 1.00 0.00 H new ATOM 0 HA SER A 23 33.495 -1.678 1.377 1.00 0.00 H new ATOM 0 HB2 SER A 23 30.850 -3.009 0.684 1.00 0.00 H new ATOM 0 HB3 SER A 23 31.799 -2.087 -0.465 1.00 0.00 H new ATOM 0 HG SER A 23 32.463 -4.531 0.847 1.00 0.00 H new ATOM 351 N LEU A 24 30.697 -0.467 2.525 1.00 0.00 N ATOM 352 CA LEU A 24 29.961 0.754 2.780 1.00 0.00 C ATOM 353 C LEU A 24 30.797 1.647 3.671 1.00 0.00 C ATOM 354 O LEU A 24 30.819 2.854 3.504 1.00 0.00 O ATOM 355 CB LEU A 24 28.621 0.437 3.453 1.00 0.00 C ATOM 356 CG LEU A 24 27.801 1.647 3.908 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.402 1.588 3.320 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.738 1.707 5.426 1.00 0.00 C ATOM 0 H LEU A 24 30.363 -1.272 3.055 1.00 0.00 H new ATOM 0 HA LEU A 24 29.755 1.262 1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.017 -0.147 2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.812 -0.195 4.320 1.00 0.00 H new ATOM 0 HG LEU A 24 28.290 2.552 3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 24 25.831 2.455 3.652 1.00 0.00 H new ATOM 0 HD12 LEU A 24 26.464 1.590 2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 24 25.905 0.677 3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.151 2.573 5.732 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.270 0.799 5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.747 1.792 5.829 1.00 0.00 H new ATOM 370 N ARG A 25 31.494 1.035 4.620 1.00 0.00 N ATOM 371 CA ARG A 25 32.415 1.771 5.470 1.00 0.00 C ATOM 372 C ARG A 25 33.603 2.261 4.651 1.00 0.00 C ATOM 373 O ARG A 25 34.113 3.355 4.879 1.00 0.00 O ATOM 374 CB ARG A 25 32.885 0.905 6.642 1.00 0.00 C ATOM 375 CG ARG A 25 32.640 1.540 8.007 1.00 0.00 C ATOM 376 CD ARG A 25 31.447 2.488 7.979 1.00 0.00 C ATOM 377 NE ARG A 25 31.564 3.557 8.967 1.00 0.00 N ATOM 378 CZ ARG A 25 32.282 4.667 8.799 1.00 0.00 C ATOM 379 NH1 ARG A 25 32.970 4.869 7.680 1.00 0.00 N ATOM 380 NH2 ARG A 25 32.312 5.578 9.760 1.00 0.00 N ATOM 0 H ARG A 25 31.438 0.036 4.818 1.00 0.00 H new ATOM 0 HA ARG A 25 31.893 2.635 5.881 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.373 -0.056 6.601 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.950 0.704 6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 25 32.467 0.758 8.747 1.00 0.00 H new ATOM 0 HG3 ARG A 25 33.531 2.084 8.321 1.00 0.00 H new ATOM 0 HD2 ARG A 25 31.356 2.924 6.984 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.533 1.924 8.164 1.00 0.00 H new ATOM 0 HE ARG A 25 31.061 3.446 9.847 1.00 0.00 H new ATOM 0 HH11 ARG A 25 32.952 4.170 6.937 1.00 0.00 H new ATOM 0 HH12 ARG A 25 33.516 5.723 7.564 1.00 0.00 H new ATOM 0 HH21 ARG A 25 31.788 5.428 10.622 1.00 0.00 H new ATOM 0 HH22 ARG A 25 32.859 6.430 9.638 1.00 0.00 H new ATOM 394 N HIS A 26 34.019 1.445 3.686 1.00 0.00 N ATOM 395 CA HIS A 26 35.078 1.810 2.752 1.00 0.00 C ATOM 396 C HIS A 26 34.612 2.965 1.879 1.00 0.00 C ATOM 397 O HIS A 26 35.298 3.979 1.747 1.00 0.00 O ATOM 398 CB HIS A 26 35.435 0.609 1.868 1.00 0.00 C ATOM 399 CG HIS A 26 36.902 0.423 1.629 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.464 -0.810 1.390 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.921 1.313 1.576 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.761 -0.674 1.205 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.065 0.605 1.312 1.00 0.00 N ATOM 0 H HIS A 26 33.632 0.514 3.530 1.00 0.00 H new ATOM 0 HA HIS A 26 35.961 2.113 3.315 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.038 -0.295 2.329 1.00 0.00 H new ATOM 0 HB3 HIS A 26 34.935 0.722 0.906 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.847 2.381 1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.457 -1.474 1.000 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.999 1.003 1.214 1.00 0.00 H new ATOM 412 N TYR A 27 33.428 2.797 1.298 1.00 0.00 N ATOM 413 CA TYR A 27 32.833 3.811 0.440 1.00 0.00 C ATOM 414 C TYR A 27 32.608 5.102 1.211 1.00 0.00 C ATOM 415 O TYR A 27 32.975 6.179 0.749 1.00 0.00 O ATOM 416 CB TYR A 27 31.502 3.308 -0.137 1.00 0.00 C ATOM 417 CG TYR A 27 30.936 4.191 -1.228 1.00 0.00 C ATOM 418 CD1 TYR A 27 31.762 4.729 -2.207 1.00 0.00 C ATOM 419 CD2 TYR A 27 29.580 4.496 -1.275 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.255 5.543 -3.200 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.069 5.307 -2.263 1.00 0.00 C ATOM 422 CZ TYR A 27 29.908 5.829 -3.224 1.00 0.00 C ATOM 423 OH TYR A 27 29.397 6.635 -4.214 1.00 0.00 O ATOM 0 H TYR A 27 32.858 1.958 1.409 1.00 0.00 H new ATOM 0 HA TYR A 27 33.523 4.010 -0.380 1.00 0.00 H new ATOM 0 HB2 TYR A 27 31.646 2.303 -0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 27 30.773 3.231 0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 27 32.819 4.507 -2.191 1.00 0.00 H new ATOM 0 HD2 TYR A 27 28.918 4.090 -0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 27 31.911 5.953 -3.954 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.013 5.534 -2.285 1.00 0.00 H new ATOM 0 HH TYR A 27 28.431 6.736 -4.087 1.00 0.00 H new