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= 1.14 K(o=1.1,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 104:sc= 1.23 USER MOD Single : A 26 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.024) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.503 -13.162 5.710 1.00 0.00 N ATOM 202 CA GLU A 15 29.680 -12.612 5.036 1.00 0.00 C ATOM 203 C GLU A 15 29.270 -11.738 3.850 1.00 0.00 C ATOM 204 O GLU A 15 29.995 -10.837 3.446 1.00 0.00 O ATOM 205 CB GLU A 15 30.611 -13.740 4.577 1.00 0.00 C ATOM 206 CG GLU A 15 31.939 -13.252 4.012 1.00 0.00 C ATOM 207 CD GLU A 15 32.722 -12.388 4.988 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.445 -12.950 5.838 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.636 -11.146 4.897 1.00 0.00 O ATOM 0 HA GLU A 15 30.219 -11.986 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.807 -14.402 5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.101 -14.333 3.818 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.546 -14.113 3.731 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.752 -12.683 3.101 1.00 0.00 H new ATOM 216 N GLU A 16 28.086 -11.985 3.319 1.00 0.00 N ATOM 217 CA GLU A 16 27.590 -11.235 2.174 1.00 0.00 C ATOM 218 C GLU A 16 27.183 -9.830 2.602 1.00 0.00 C ATOM 219 O GLU A 16 27.612 -8.832 2.011 1.00 0.00 O ATOM 220 CB GLU A 16 26.400 -11.957 1.543 1.00 0.00 C ATOM 221 CG GLU A 16 26.262 -11.737 0.044 1.00 0.00 C ATOM 222 CD GLU A 16 24.872 -12.070 -0.462 1.00 0.00 C ATOM 223 OE1 GLU A 16 24.429 -13.222 -0.282 1.00 0.00 O ATOM 224 OE2 GLU A 16 24.205 -11.180 -1.026 1.00 0.00 O ATOM 0 H GLU A 16 27.446 -12.701 3.662 1.00 0.00 H new ATOM 0 HA GLU A 16 28.387 -11.161 1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.494 -13.026 1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.485 -11.624 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.492 -10.698 -0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.994 -12.352 -0.480 1.00 0.00 H new ATOM 231 N LEU A 17 26.372 -9.747 3.653 1.00 0.00 N ATOM 232 CA LEU A 17 25.941 -8.451 4.148 1.00 0.00 C ATOM 233 C LEU A 17 27.095 -7.758 4.863 1.00 0.00 C ATOM 234 O LEU A 17 27.137 -6.540 4.930 1.00 0.00 O ATOM 235 CB LEU A 17 24.643 -8.557 5.003 1.00 0.00 C ATOM 236 CG LEU A 17 24.742 -8.732 6.536 1.00 0.00 C ATOM 237 CD1 LEU A 17 25.683 -9.855 6.921 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.126 -7.427 7.223 1.00 0.00 C ATOM 0 H LEU A 17 26.007 -10.548 4.168 1.00 0.00 H new ATOM 0 HA LEU A 17 25.666 -7.820 3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.057 -7.657 4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.068 -9.398 4.617 1.00 0.00 H new ATOM 0 HG LEU A 17 23.749 -9.012 6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.721 -9.941 8.007 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.325 -10.792 6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.681 -9.641 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.186 -7.587 8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.094 -7.091 6.851 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.373 -6.669 7.010 1.00 0.00 H new ATOM 250 N ASN A 18 28.053 -8.550 5.348 1.00 0.00 N ATOM 251 CA ASN A 18 29.264 -8.010 5.964 1.00 0.00 C ATOM 252 C ASN A 18 30.179 -7.441 4.890 1.00 0.00 C ATOM 253 O ASN A 18 30.814 -6.401 5.085 1.00 0.00 O ATOM 254 CB ASN A 18 30.011 -9.090 6.754 1.00 0.00 C ATOM 255 CG ASN A 18 31.332 -8.587 7.307 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.366 -7.663 8.123 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.428 -9.192 6.872 1.00 0.00 N ATOM 0 H ASN A 18 28.012 -9.569 5.325 1.00 0.00 H new ATOM 0 HA ASN A 18 28.970 -7.220 6.655 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.384 -9.436 7.575 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.193 -9.949 6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.343 -8.897 7.213 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.357 -9.953 6.196 1.00 0.00 H new ATOM 264 N ARG A 19 30.241 -8.134 3.757 1.00 0.00 N ATOM 265 CA ARG A 19 30.998 -7.658 2.608 1.00 0.00 C ATOM 266 C ARG A 19 30.537 -6.261 2.229 1.00 0.00 C ATOM 267 O ARG A 19 31.315 -5.306 2.254 1.00 0.00 O ATOM 268 CB ARG A 19 30.813 -8.603 1.420 1.00 0.00 C ATOM 269 CG ARG A 19 32.115 -9.152 0.863 1.00 0.00 C ATOM 270 CD ARG A 19 32.012 -9.419 -0.633 1.00 0.00 C ATOM 271 NE ARG A 19 31.400 -8.300 -1.352 1.00 0.00 N ATOM 272 CZ ARG A 19 30.429 -8.433 -2.258 1.00 0.00 C ATOM 273 NH1 ARG A 19 29.979 -9.637 -2.589 1.00 0.00 N ATOM 274 NH2 ARG A 19 29.921 -7.357 -2.851 1.00 0.00 N ATOM 0 H ARG A 19 29.774 -9.029 3.612 1.00 0.00 H new ATOM 0 HA ARG A 19 32.055 -7.630 2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.180 -9.436 1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.284 -8.075 0.627 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.921 -8.443 1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.374 -10.075 1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.007 -9.608 -1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 19 31.424 -10.321 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 19 31.737 -7.359 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 19 30.375 -10.468 -2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 19 29.237 -9.731 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.273 -6.430 -2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 19 29.179 -7.459 -3.543 1.00 0.00 H new ATOM 288 N TYR A 20 29.250 -6.144 1.919 1.00 0.00 N ATOM 289 CA TYR A 20 28.661 -4.863 1.548 1.00 0.00 C ATOM 290 C TYR A 20 28.758 -3.869 2.712 1.00 0.00 C ATOM 291 O TYR A 20 28.942 -2.666 2.510 1.00 0.00 O ATOM 292 CB TYR A 20 27.201 -5.087 1.096 1.00 0.00 C ATOM 293 CG TYR A 20 26.163 -4.239 1.799 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.555 -4.675 2.972 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.781 -3.008 1.281 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.598 -3.907 3.607 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.829 -2.235 1.911 1.00 0.00 C ATOM 298 CZ TYR A 20 24.242 -2.688 3.073 1.00 0.00 C ATOM 299 OH TYR A 20 23.293 -1.919 3.703 1.00 0.00 O ATOM 0 H TYR A 20 28.593 -6.924 1.918 1.00 0.00 H new ATOM 0 HA TYR A 20 29.214 -4.429 0.715 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.137 -4.894 0.025 1.00 0.00 H new ATOM 0 HB3 TYR A 20 26.950 -6.137 1.247 1.00 0.00 H new ATOM 0 HD1 TYR A 20 25.836 -5.629 3.393 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.237 -2.651 0.370 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.132 -4.260 4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.545 -1.279 1.496 1.00 0.00 H new ATOM 0 HH TYR A 20 23.157 -1.089 3.199 1.00 0.00 H new ATOM 309 N TYR A 21 28.672 -4.395 3.928 1.00 0.00 N ATOM 310 CA TYR A 21 28.729 -3.594 5.147 1.00 0.00 C ATOM 311 C TYR A 21 30.052 -2.849 5.273 1.00 0.00 C ATOM 312 O TYR A 21 30.088 -1.619 5.314 1.00 0.00 O ATOM 313 CB TYR A 21 28.563 -4.505 6.359 1.00 0.00 C ATOM 314 CG TYR A 21 27.810 -3.882 7.497 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.425 -3.801 7.479 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.488 -3.386 8.596 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.735 -3.245 8.531 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.811 -2.826 9.651 1.00 0.00 C ATOM 319 CZ TYR A 21 26.431 -2.753 9.618 1.00 0.00 C ATOM 320 OH TYR A 21 25.752 -2.197 10.673 1.00 0.00 O ATOM 0 H TYR A 21 28.560 -5.394 4.098 1.00 0.00 H new ATOM 0 HA TYR A 21 27.924 -2.860 5.100 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.045 -5.413 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.550 -4.805 6.712 1.00 0.00 H new ATOM 0 HD1 TYR A 21 25.881 -4.180 6.627 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.566 -3.440 8.625 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.656 -3.193 8.507 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.354 -2.444 10.503 1.00 0.00 H new ATOM 0 HH TYR A 21 26.391 -1.902 11.354 1.00 0.00 H new ATOM 330 N ALA A 22 31.138 -3.603 5.335 1.00 0.00 N ATOM 331 CA ALA A 22 32.451 -3.026 5.546 1.00 0.00 C ATOM 332 C ALA A 22 32.922 -2.269 4.307 1.00 0.00 C ATOM 333 O ALA A 22 33.757 -1.364 4.398 1.00 0.00 O ATOM 334 CB ALA A 22 33.441 -4.104 5.946 1.00 0.00 C ATOM 0 H ALA A 22 31.133 -4.619 5.242 1.00 0.00 H new ATOM 0 HA ALA A 22 32.386 -2.306 6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.423 -3.657 6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.109 -4.579 6.869 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.504 -4.852 5.155 1.00 0.00 H new ATOM 340 N SER A 23 32.371 -2.624 3.150 1.00 0.00 N ATOM 341 CA SER A 23 32.647 -1.888 1.925 1.00 0.00 C ATOM 342 C SER A 23 31.912 -0.547 1.931 1.00 0.00 C ATOM 343 O SER A 23 32.340 0.403 1.291 1.00 0.00 O ATOM 344 CB SER A 23 32.252 -2.711 0.700 1.00 0.00 C ATOM 345 OG SER A 23 32.936 -3.954 0.690 1.00 0.00 O ATOM 0 H SER A 23 31.734 -3.413 3.037 1.00 0.00 H new ATOM 0 HA SER A 23 33.719 -1.695 1.875 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.176 -2.882 0.702 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.484 -2.155 -0.208 1.00 0.00 H new ATOM 0 HG SER A 23 32.321 -4.668 0.961 1.00 0.00 H new ATOM 351 N LEU A 24 30.816 -0.475 2.680 1.00 0.00 N ATOM 352 CA LEU A 24 30.097 0.769 2.887 1.00 0.00 C ATOM 353 C LEU A 24 30.908 1.651 3.811 1.00 0.00 C ATOM 354 O LEU A 24 31.017 2.848 3.604 1.00 0.00 O ATOM 355 CB LEU A 24 28.724 0.505 3.505 1.00 0.00 C ATOM 356 CG LEU A 24 27.603 1.429 3.031 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.316 0.646 2.847 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.389 2.568 4.018 1.00 0.00 C ATOM 0 H LEU A 24 30.405 -1.277 3.158 1.00 0.00 H new ATOM 0 HA LEU A 24 29.950 1.261 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.439 -0.525 3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.809 0.591 4.588 1.00 0.00 H new ATOM 0 HG LEU A 24 27.895 1.856 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 24 25.527 1.318 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 24 26.469 -0.137 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.026 0.194 3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.587 3.213 3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.120 2.160 4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.307 3.148 4.109 1.00 0.00 H new ATOM 370 N ARG A 25 31.488 1.036 4.834 1.00 0.00 N ATOM 371 CA ARG A 25 32.360 1.748 5.755 1.00 0.00 C ATOM 372 C ARG A 25 33.597 2.252 5.021 1.00 0.00 C ATOM 373 O ARG A 25 34.071 3.359 5.268 1.00 0.00 O ATOM 374 CB ARG A 25 32.765 0.843 6.920 1.00 0.00 C ATOM 375 CG ARG A 25 33.011 1.593 8.219 1.00 0.00 C ATOM 376 CD ARG A 25 31.910 2.603 8.490 1.00 0.00 C ATOM 377 NE ARG A 25 32.341 3.977 8.217 1.00 0.00 N ATOM 378 CZ ARG A 25 31.516 5.024 8.192 1.00 0.00 C ATOM 379 NH1 ARG A 25 30.230 4.872 8.486 1.00 0.00 N ATOM 380 NH2 ARG A 25 31.983 6.229 7.893 1.00 0.00 N ATOM 0 H ARG A 25 31.369 0.045 5.046 1.00 0.00 H new ATOM 0 HA ARG A 25 31.817 2.603 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.983 0.101 7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.669 0.298 6.648 1.00 0.00 H new ATOM 0 HG2 ARG A 25 33.069 0.884 9.045 1.00 0.00 H new ATOM 0 HG3 ARG A 25 33.972 2.104 8.170 1.00 0.00 H new ATOM 0 HD2 ARG A 25 31.043 2.367 7.874 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.594 2.523 9.530 1.00 0.00 H new ATOM 0 HE ARG A 25 33.331 4.142 8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.869 3.951 8.733 1.00 0.00 H new ATOM 0 HH12 ARG A 25 29.604 5.677 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 25 32.973 6.354 7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.352 7.030 7.874 1.00 0.00 H new ATOM 394 N HIS A 26 34.108 1.431 4.115 1.00 0.00 N ATOM 395 CA HIS A 26 35.261 1.803 3.303 1.00 0.00 C ATOM 396 C HIS A 26 34.876 2.898 2.322 1.00 0.00 C ATOM 397 O HIS A 26 35.553 3.922 2.220 1.00 0.00 O ATOM 398 CB HIS A 26 35.803 0.589 2.539 1.00 0.00 C ATOM 399 CG HIS A 26 37.094 0.055 3.088 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.367 -1.294 3.179 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.189 0.691 3.574 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.568 -1.463 3.696 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.090 -0.279 3.945 1.00 0.00 N ATOM 0 H HIS A 26 33.742 0.499 3.922 1.00 0.00 H new ATOM 0 HA HIS A 26 36.042 2.172 3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.055 -0.204 2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.949 0.864 1.495 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.327 1.759 3.654 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.045 -2.414 3.884 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.012 -0.110 4.347 1.00 0.00 H new ATOM 412 N TYR A 27 33.773 2.677 1.619 1.00 0.00 N ATOM 413 CA TYR A 27 33.249 3.648 0.671 1.00 0.00 C ATOM 414 C TYR A 27 33.001 4.981 1.356 1.00 0.00 C ATOM 415 O TYR A 27 33.479 6.019 0.907 1.00 0.00 O ATOM 416 CB TYR A 27 31.939 3.139 0.058 1.00 0.00 C ATOM 417 CG TYR A 27 31.522 3.873 -1.198 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.361 3.924 -2.303 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.289 4.518 -1.283 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.991 4.596 -3.453 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.916 5.188 -2.426 1.00 0.00 C ATOM 422 CZ TYR A 27 30.767 5.226 -3.508 1.00 0.00 C ATOM 423 OH TYR A 27 30.390 5.898 -4.649 1.00 0.00 O ATOM 0 H TYR A 27 33.219 1.823 1.690 1.00 0.00 H new ATOM 0 HA TYR A 27 33.988 3.785 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.045 2.079 -0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.144 3.227 0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.320 3.430 -2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 27 29.616 4.492 -0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.657 4.627 -4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.957 5.683 -2.474 1.00 0.00 H new ATOM 0 HH TYR A 27 29.498 6.284 -4.522 1.00 0.00 H new