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 78:sc= 1.21 USER MOD Single : A 26 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.049) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.149 -12.892 4.063 1.00 0.00 N ATOM 202 CA GLU A 15 29.159 -12.436 3.116 1.00 0.00 C ATOM 203 C GLU A 15 28.846 -11.046 2.584 1.00 0.00 C ATOM 204 O GLU A 15 29.513 -10.074 2.924 1.00 0.00 O ATOM 205 CB GLU A 15 29.265 -13.417 1.951 1.00 0.00 C ATOM 206 CG GLU A 15 30.194 -14.586 2.221 1.00 0.00 C ATOM 207 CD GLU A 15 31.650 -14.171 2.338 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.983 -13.017 1.994 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.468 -15.004 2.775 1.00 0.00 O ATOM 0 HA GLU A 15 30.110 -12.388 3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.271 -13.800 1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.615 -12.882 1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.888 -15.081 3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.093 -15.316 1.418 1.00 0.00 H new ATOM 216 N GLU A 16 27.805 -10.967 1.781 1.00 0.00 N ATOM 217 CA GLU A 16 27.457 -9.749 1.073 1.00 0.00 C ATOM 218 C GLU A 16 26.961 -8.678 2.032 1.00 0.00 C ATOM 219 O GLU A 16 27.101 -7.486 1.755 1.00 0.00 O ATOM 220 CB GLU A 16 26.402 -10.049 0.014 1.00 0.00 C ATOM 221 CG GLU A 16 26.977 -10.630 -1.268 1.00 0.00 C ATOM 222 CD GLU A 16 27.579 -9.573 -2.177 1.00 0.00 C ATOM 223 OE1 GLU A 16 26.820 -8.910 -2.907 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.819 -9.414 -2.172 1.00 0.00 O ATOM 0 H GLU A 16 27.174 -11.747 1.599 1.00 0.00 H new ATOM 0 HA GLU A 16 28.353 -9.367 0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.674 -10.748 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.864 -9.131 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.742 -11.365 -1.017 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.191 -11.160 -1.806 1.00 0.00 H new ATOM 231 N LEU A 17 26.401 -9.091 3.166 1.00 0.00 N ATOM 232 CA LEU A 17 25.956 -8.133 4.158 1.00 0.00 C ATOM 233 C LEU A 17 27.165 -7.439 4.748 1.00 0.00 C ATOM 234 O LEU A 17 27.239 -6.218 4.760 1.00 0.00 O ATOM 235 CB LEU A 17 25.146 -8.806 5.266 1.00 0.00 C ATOM 236 CG LEU A 17 24.467 -7.848 6.243 1.00 0.00 C ATOM 237 CD1 LEU A 17 22.970 -7.813 5.995 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.763 -8.254 7.679 1.00 0.00 C ATOM 0 H LEU A 17 26.249 -10.069 3.413 1.00 0.00 H new ATOM 0 HA LEU A 17 25.305 -7.406 3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.383 -9.434 4.807 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.806 -9.466 5.828 1.00 0.00 H new ATOM 0 HG LEU A 17 24.866 -6.847 6.081 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.501 -7.126 6.699 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.778 -7.476 4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.555 -8.812 6.131 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.272 -7.561 8.362 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.391 -9.263 7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.839 -8.229 7.850 1.00 0.00 H new ATOM 250 N ASN A 18 28.129 -8.231 5.202 1.00 0.00 N ATOM 251 CA ASN A 18 29.357 -7.693 5.763 1.00 0.00 C ATOM 252 C ASN A 18 30.186 -7.007 4.681 1.00 0.00 C ATOM 253 O ASN A 18 30.897 -6.034 4.955 1.00 0.00 O ATOM 254 CB ASN A 18 30.160 -8.806 6.456 1.00 0.00 C ATOM 255 CG ASN A 18 31.626 -8.848 6.055 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.448 -8.084 6.569 1.00 0.00 O ATOM 257 ND2 ASN A 18 31.967 -9.746 5.141 1.00 0.00 N ATOM 0 H ASN A 18 28.081 -9.250 5.191 1.00 0.00 H new ATOM 0 HA ASN A 18 29.101 -6.944 6.512 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.092 -8.671 7.536 1.00 0.00 H new ATOM 0 HB3 ASN A 18 29.703 -9.768 6.226 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.938 -9.823 4.839 1.00 0.00 H new ATOM 0 HD22 ASN A 18 31.258 -10.360 4.740 1.00 0.00 H new ATOM 264 N ARG A 19 30.079 -7.505 3.450 1.00 0.00 N ATOM 265 CA ARG A 19 30.803 -6.925 2.328 1.00 0.00 C ATOM 266 C ARG A 19 30.370 -5.485 2.099 1.00 0.00 C ATOM 267 O ARG A 19 31.171 -4.563 2.231 1.00 0.00 O ATOM 268 CB ARG A 19 30.581 -7.745 1.056 1.00 0.00 C ATOM 269 CG ARG A 19 31.808 -8.525 0.620 1.00 0.00 C ATOM 270 CD ARG A 19 31.525 -10.017 0.566 1.00 0.00 C ATOM 271 NE ARG A 19 30.835 -10.398 -0.663 1.00 0.00 N ATOM 272 CZ ARG A 19 30.982 -11.574 -1.263 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.676 -12.543 -0.679 1.00 0.00 N ATOM 274 NH2 ARG A 19 30.381 -11.789 -2.421 1.00 0.00 N ATOM 0 H ARG A 19 29.498 -8.308 3.208 1.00 0.00 H new ATOM 0 HA ARG A 19 31.866 -6.939 2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 19 29.757 -8.440 1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.279 -7.077 0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.132 -8.179 -0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.628 -8.333 1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.463 -10.567 0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 19 30.919 -10.303 1.426 1.00 0.00 H new ATOM 0 HE ARG A 19 30.202 -9.720 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 19 32.100 -12.387 0.235 1.00 0.00 H new ATOM 0 HH12 ARG A 19 31.785 -13.444 -1.145 1.00 0.00 H new ATOM 0 HH21 ARG A 19 29.812 -11.056 -2.844 1.00 0.00 H new ATOM 0 HH22 ARG A 19 30.487 -12.688 -2.891 1.00 0.00 H new ATOM 288 N TYR A 20 29.089 -5.298 1.793 1.00 0.00 N ATOM 289 CA TYR A 20 28.549 -3.968 1.524 1.00 0.00 C ATOM 290 C TYR A 20 28.591 -3.109 2.792 1.00 0.00 C ATOM 291 O TYR A 20 28.719 -1.888 2.726 1.00 0.00 O ATOM 292 CB TYR A 20 27.121 -4.083 0.952 1.00 0.00 C ATOM 293 CG TYR A 20 26.017 -3.512 1.826 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.458 -4.257 2.860 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.522 -2.233 1.602 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.448 -3.742 3.647 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.511 -1.712 2.385 1.00 0.00 C ATOM 298 CZ TYR A 20 23.978 -2.471 3.407 1.00 0.00 C ATOM 299 OH TYR A 20 22.971 -1.961 4.191 1.00 0.00 O ATOM 0 H TYR A 20 28.405 -6.051 1.725 1.00 0.00 H new ATOM 0 HA TYR A 20 29.166 -3.472 0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.094 -3.578 -0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 20 26.906 -5.136 0.767 1.00 0.00 H new ATOM 0 HD1 TYR A 20 25.821 -5.256 3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 20 25.935 -1.636 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.029 -4.334 4.447 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.139 -0.715 2.199 1.00 0.00 H new ATOM 0 HH TYR A 20 22.753 -1.053 3.894 1.00 0.00 H new ATOM 309 N TYR A 21 28.508 -3.777 3.937 1.00 0.00 N ATOM 310 CA TYR A 21 28.573 -3.129 5.245 1.00 0.00 C ATOM 311 C TYR A 21 29.854 -2.325 5.415 1.00 0.00 C ATOM 312 O TYR A 21 29.837 -1.098 5.536 1.00 0.00 O ATOM 313 CB TYR A 21 28.542 -4.194 6.331 1.00 0.00 C ATOM 314 CG TYR A 21 27.579 -3.916 7.438 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.215 -4.059 7.248 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.039 -3.527 8.682 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.329 -3.816 8.270 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.169 -3.286 9.713 1.00 0.00 C ATOM 319 CZ TYR A 21 25.808 -3.431 9.507 1.00 0.00 C ATOM 320 OH TYR A 21 24.922 -3.198 10.532 1.00 0.00 O ATOM 0 H TYR A 21 28.393 -4.789 3.986 1.00 0.00 H new ATOM 0 HA TYR A 21 27.721 -2.454 5.321 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.289 -5.152 5.877 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.542 -4.296 6.752 1.00 0.00 H new ATOM 0 HD1 TYR A 21 25.842 -4.366 6.282 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.100 -3.411 8.844 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.267 -3.925 8.107 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.543 -2.985 10.680 1.00 0.00 H new ATOM 0 HH TYR A 21 25.415 -2.936 11.337 1.00 0.00 H new ATOM 330 N ALA A 22 30.963 -3.035 5.431 1.00 0.00 N ATOM 331 CA ALA A 22 32.242 -2.426 5.704 1.00 0.00 C ATOM 332 C ALA A 22 32.749 -1.657 4.493 1.00 0.00 C ATOM 333 O ALA A 22 33.612 -0.785 4.617 1.00 0.00 O ATOM 334 CB ALA A 22 33.222 -3.484 6.166 1.00 0.00 C ATOM 0 H ALA A 22 31.001 -4.039 5.257 1.00 0.00 H new ATOM 0 HA ALA A 22 32.131 -1.698 6.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.187 -3.021 6.371 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.846 -3.957 7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.339 -4.237 5.386 1.00 0.00 H new ATOM 340 N SER A 23 32.195 -1.964 3.323 1.00 0.00 N ATOM 341 CA SER A 23 32.449 -1.156 2.142 1.00 0.00 C ATOM 342 C SER A 23 31.855 0.231 2.351 1.00 0.00 C ATOM 343 O SER A 23 32.506 1.234 2.106 1.00 0.00 O ATOM 344 CB SER A 23 31.853 -1.807 0.893 1.00 0.00 C ATOM 345 OG SER A 23 32.517 -3.022 0.587 1.00 0.00 O ATOM 0 H SER A 23 31.574 -2.759 3.171 1.00 0.00 H new ATOM 0 HA SER A 23 33.526 -1.076 1.992 1.00 0.00 H new ATOM 0 HB2 SER A 23 30.791 -1.998 1.050 1.00 0.00 H new ATOM 0 HB3 SER A 23 31.932 -1.122 0.049 1.00 0.00 H new ATOM 0 HG SER A 23 32.194 -3.730 1.182 1.00 0.00 H new ATOM 351 N LEU A 24 30.616 0.265 2.833 1.00 0.00 N ATOM 352 CA LEU A 24 29.962 1.509 3.213 1.00 0.00 C ATOM 353 C LEU A 24 30.865 2.300 4.144 1.00 0.00 C ATOM 354 O LEU A 24 31.193 3.449 3.877 1.00 0.00 O ATOM 355 CB LEU A 24 28.634 1.211 3.922 1.00 0.00 C ATOM 356 CG LEU A 24 27.386 1.859 3.319 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.314 1.603 1.822 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.141 1.331 4.015 1.00 0.00 C ATOM 0 H LEU A 24 30.041 -0.566 2.970 1.00 0.00 H new ATOM 0 HA LEU A 24 29.765 2.092 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.487 0.131 3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.720 1.533 4.960 1.00 0.00 H new ATOM 0 HG LEU A 24 27.444 2.937 3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.419 2.073 1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.196 2.023 1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.276 0.529 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 24 25.256 1.797 3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.083 0.250 3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 24 26.191 1.567 5.078 1.00 0.00 H new ATOM 370 N ARG A 25 31.290 1.646 5.217 1.00 0.00 N ATOM 371 CA ARG A 25 32.155 2.267 6.214 1.00 0.00 C ATOM 372 C ARG A 25 33.449 2.796 5.590 1.00 0.00 C ATOM 373 O ARG A 25 33.699 4.002 5.596 1.00 0.00 O ATOM 374 CB ARG A 25 32.484 1.258 7.318 1.00 0.00 C ATOM 375 CG ARG A 25 31.878 1.603 8.670 1.00 0.00 C ATOM 376 CD ARG A 25 31.314 0.369 9.364 1.00 0.00 C ATOM 377 NE ARG A 25 32.366 -0.571 9.763 1.00 0.00 N ATOM 378 CZ ARG A 25 33.129 -0.426 10.849 1.00 0.00 C ATOM 379 NH1 ARG A 25 32.903 0.568 11.700 1.00 0.00 N ATOM 380 NH2 ARG A 25 34.092 -1.306 11.100 1.00 0.00 N ATOM 0 H ARG A 25 31.047 0.676 5.421 1.00 0.00 H new ATOM 0 HA ARG A 25 31.619 3.115 6.639 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.131 0.273 7.013 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.567 1.190 7.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 32.637 2.062 9.303 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.086 2.340 8.537 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.750 0.676 10.245 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.614 -0.133 8.696 1.00 0.00 H new ATOM 0 HE ARG A 25 32.525 -1.388 9.173 1.00 0.00 H new ATOM 0 HH11 ARG A 25 32.143 1.226 11.526 1.00 0.00 H new ATOM 0 HH12 ARG A 25 33.489 0.674 12.528 1.00 0.00 H new ATOM 0 HH21 ARG A 25 34.246 -2.089 10.464 1.00 0.00 H new ATOM 0 HH22 ARG A 25 34.677 -1.199 11.928 1.00 0.00 H new ATOM 394 N HIS A 26 34.248 1.897 5.023 1.00 0.00 N ATOM 395 CA HIS A 26 35.590 2.247 4.564 1.00 0.00 C ATOM 396 C HIS A 26 35.570 3.117 3.312 1.00 0.00 C ATOM 397 O HIS A 26 36.321 4.088 3.215 1.00 0.00 O ATOM 398 CB HIS A 26 36.407 0.981 4.302 1.00 0.00 C ATOM 399 CG HIS A 26 37.844 1.114 4.698 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.884 0.597 3.958 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.411 1.720 5.766 1.00 0.00 C ATOM 402 CE1 HIS A 26 40.025 0.878 4.555 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.767 1.561 5.654 1.00 0.00 N ATOM 0 H HIS A 26 33.991 0.922 4.870 1.00 0.00 H new ATOM 0 HA HIS A 26 36.056 2.829 5.359 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.962 0.150 4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.350 0.733 3.242 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.891 2.234 6.560 1.00 0.00 H new ATOM 0 HE1 HIS A 26 41.007 0.596 4.204 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.463 1.913 6.312 1.00 0.00 H new ATOM 412 N TYR A 27 34.708 2.777 2.362 1.00 0.00 N ATOM 413 CA TYR A 27 34.661 3.487 1.090 1.00 0.00 C ATOM 414 C TYR A 27 34.099 4.890 1.286 1.00 0.00 C ATOM 415 O TYR A 27 34.684 5.860 0.810 1.00 0.00 O ATOM 416 CB TYR A 27 33.848 2.694 0.046 1.00 0.00 C ATOM 417 CG TYR A 27 33.148 3.534 -1.004 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.866 4.309 -1.908 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.761 3.541 -1.092 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.220 5.066 -2.866 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.112 4.296 -2.047 1.00 0.00 C ATOM 422 CZ TYR A 27 31.844 5.056 -2.929 1.00 0.00 C ATOM 423 OH TYR A 27 31.199 5.804 -3.882 1.00 0.00 O ATOM 0 H TYR A 27 34.034 2.016 2.448 1.00 0.00 H new ATOM 0 HA TYR A 27 35.677 3.582 0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.517 1.996 -0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 27 33.100 2.098 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.945 4.319 -1.860 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.182 2.946 -0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 27 33.791 5.663 -3.562 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.033 4.290 -2.102 1.00 0.00 H new ATOM 0 HH TYR A 27 30.231 5.685 -3.791 1.00 0.00 H new