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 91:sc= 1.25 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 27.994 -13.307 6.056 1.00 0.00 N ATOM 202 CA GLU A 15 29.192 -13.317 5.224 1.00 0.00 C ATOM 203 C GLU A 15 29.179 -12.175 4.202 1.00 0.00 C ATOM 204 O GLU A 15 30.105 -11.368 4.141 1.00 0.00 O ATOM 205 CB GLU A 15 29.309 -14.654 4.501 1.00 0.00 C ATOM 206 CG GLU A 15 30.440 -15.524 5.011 1.00 0.00 C ATOM 207 CD GLU A 15 31.726 -15.293 4.249 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.879 -15.864 3.148 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.591 -14.551 4.750 1.00 0.00 O ATOM 0 HA GLU A 15 30.053 -13.174 5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.369 -15.197 4.605 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.455 -14.470 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.605 -15.320 6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.155 -16.573 4.930 1.00 0.00 H new ATOM 216 N GLU A 16 28.107 -12.099 3.427 1.00 0.00 N ATOM 217 CA GLU A 16 28.015 -11.144 2.332 1.00 0.00 C ATOM 218 C GLU A 16 27.574 -9.785 2.842 1.00 0.00 C ATOM 219 O GLU A 16 27.924 -8.751 2.269 1.00 0.00 O ATOM 220 CB GLU A 16 27.049 -11.654 1.263 1.00 0.00 C ATOM 221 CG GLU A 16 27.560 -11.491 -0.158 1.00 0.00 C ATOM 222 CD GLU A 16 29.004 -11.926 -0.331 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.481 -12.778 0.454 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.664 -11.424 -1.267 1.00 0.00 O ATOM 0 H GLU A 16 27.284 -12.691 3.537 1.00 0.00 H new ATOM 0 HA GLU A 16 29.003 -11.036 1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.844 -12.709 1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.102 -11.124 1.361 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.930 -12.071 -0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.465 -10.446 -0.453 1.00 0.00 H new ATOM 231 N LEU A 17 26.802 -9.790 3.925 1.00 0.00 N ATOM 232 CA LEU A 17 26.441 -8.555 4.593 1.00 0.00 C ATOM 233 C LEU A 17 27.711 -7.873 5.071 1.00 0.00 C ATOM 234 O LEU A 17 27.924 -6.706 4.796 1.00 0.00 O ATOM 235 CB LEU A 17 25.498 -8.812 5.775 1.00 0.00 C ATOM 236 CG LEU A 17 25.141 -7.573 6.597 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.716 -7.135 6.313 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.328 -7.849 8.080 1.00 0.00 C ATOM 0 H LEU A 17 26.419 -10.633 4.353 1.00 0.00 H new ATOM 0 HA LEU A 17 25.911 -7.913 3.890 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.577 -9.256 5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.959 -9.547 6.435 1.00 0.00 H new ATOM 0 HG LEU A 17 25.811 -6.764 6.308 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.481 -6.252 6.908 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.613 -6.898 5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.029 -7.940 6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.070 -6.957 8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.681 -8.673 8.381 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.367 -8.115 8.272 1.00 0.00 H new ATOM 250 N ASN A 18 28.570 -8.637 5.746 1.00 0.00 N ATOM 251 CA ASN A 18 29.852 -8.125 6.223 1.00 0.00 C ATOM 252 C ASN A 18 30.712 -7.667 5.049 1.00 0.00 C ATOM 253 O ASN A 18 31.388 -6.637 5.126 1.00 0.00 O ATOM 254 CB ASN A 18 30.592 -9.201 7.027 1.00 0.00 C ATOM 255 CG ASN A 18 31.985 -8.772 7.455 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.168 -7.705 8.038 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.974 -9.609 7.179 1.00 0.00 N ATOM 0 H ASN A 18 28.399 -9.616 5.975 1.00 0.00 H new ATOM 0 HA ASN A 18 29.661 -7.271 6.873 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.007 -9.451 7.912 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.666 -10.108 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.929 -9.378 7.452 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.780 -10.485 6.693 1.00 0.00 H new ATOM 264 N ARG A 19 30.667 -8.429 3.954 1.00 0.00 N ATOM 265 CA ARG A 19 31.437 -8.088 2.761 1.00 0.00 C ATOM 266 C ARG A 19 31.040 -6.710 2.228 1.00 0.00 C ATOM 267 O ARG A 19 31.853 -5.778 2.207 1.00 0.00 O ATOM 268 CB ARG A 19 31.248 -9.152 1.679 1.00 0.00 C ATOM 269 CG ARG A 19 32.249 -10.288 1.781 1.00 0.00 C ATOM 270 CD ARG A 19 32.351 -11.073 0.485 1.00 0.00 C ATOM 271 NE ARG A 19 33.373 -12.110 0.568 1.00 0.00 N ATOM 272 CZ ARG A 19 33.169 -13.318 1.087 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.936 -13.718 1.390 1.00 0.00 N ATOM 274 NH2 ARG A 19 34.197 -14.146 1.247 1.00 0.00 N ATOM 0 H ARG A 19 30.110 -9.279 3.871 1.00 0.00 H new ATOM 0 HA ARG A 19 32.491 -8.055 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.239 -9.558 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.337 -8.684 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.229 -9.886 2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.956 -10.958 2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.387 -11.528 0.257 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.585 -10.394 -0.335 1.00 0.00 H new ATOM 0 HE ARG A 19 34.302 -11.896 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.143 -13.098 1.224 1.00 0.00 H new ATOM 0 HH12 ARG A 19 31.784 -14.645 1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 19 35.135 -13.854 0.972 1.00 0.00 H new ATOM 0 HH22 ARG A 19 34.048 -15.074 1.644 1.00 0.00 H new ATOM 288 N TYR A 20 29.778 -6.578 1.829 1.00 0.00 N ATOM 289 CA TYR A 20 29.277 -5.324 1.277 1.00 0.00 C ATOM 290 C TYR A 20 29.358 -4.210 2.323 1.00 0.00 C ATOM 291 O TYR A 20 29.582 -3.045 1.990 1.00 0.00 O ATOM 292 CB TYR A 20 27.834 -5.514 0.758 1.00 0.00 C ATOM 293 CG TYR A 20 26.769 -4.714 1.493 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.112 -5.243 2.599 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.417 -3.434 1.076 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.141 -4.523 3.267 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.444 -2.707 1.738 1.00 0.00 C ATOM 298 CZ TYR A 20 24.810 -3.256 2.834 1.00 0.00 C ATOM 299 OH TYR A 20 23.837 -2.540 3.498 1.00 0.00 O ATOM 0 H TYR A 20 29.084 -7.324 1.878 1.00 0.00 H new ATOM 0 HA TYR A 20 29.901 -5.028 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.806 -5.242 -0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.579 -6.572 0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.366 -6.235 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.912 -3.000 0.220 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.643 -4.950 4.125 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.182 -1.716 1.399 1.00 0.00 H new ATOM 0 HH TYR A 20 23.723 -1.666 3.069 1.00 0.00 H new ATOM 309 N TYR A 21 29.199 -4.592 3.586 1.00 0.00 N ATOM 310 CA TYR A 21 29.233 -3.659 4.704 1.00 0.00 C ATOM 311 C TYR A 21 30.542 -2.895 4.763 1.00 0.00 C ATOM 312 O TYR A 21 30.565 -1.669 4.658 1.00 0.00 O ATOM 313 CB TYR A 21 29.054 -4.412 6.016 1.00 0.00 C ATOM 314 CG TYR A 21 28.173 -3.703 7.004 1.00 0.00 C ATOM 315 CD1 TYR A 21 28.694 -2.730 7.841 1.00 0.00 C ATOM 316 CD2 TYR A 21 26.825 -4.004 7.097 1.00 0.00 C ATOM 317 CE1 TYR A 21 27.895 -2.075 8.747 1.00 0.00 C ATOM 318 CE2 TYR A 21 26.013 -3.355 7.999 1.00 0.00 C ATOM 319 CZ TYR A 21 26.551 -2.389 8.823 1.00 0.00 C ATOM 320 OH TYR A 21 25.739 -1.741 9.722 1.00 0.00 O ATOM 0 H TYR A 21 29.042 -5.561 3.863 1.00 0.00 H new ATOM 0 HA TYR A 21 28.420 -2.948 4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.632 -5.395 5.806 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.033 -4.575 6.467 1.00 0.00 H new ATOM 0 HD1 TYR A 21 29.744 -2.483 7.781 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.404 -4.760 6.451 1.00 0.00 H new ATOM 0 HE1 TYR A 21 28.314 -1.320 9.395 1.00 0.00 H new ATOM 0 HE2 TYR A 21 24.963 -3.600 8.061 1.00 0.00 H new ATOM 0 HH TYR A 21 24.824 -2.083 9.642 1.00 0.00 H new ATOM 330 N ALA A 22 31.630 -3.624 4.937 1.00 0.00 N ATOM 331 CA ALA A 22 32.925 -3.010 5.154 1.00 0.00 C ATOM 332 C ALA A 22 33.484 -2.416 3.863 1.00 0.00 C ATOM 333 O ALA A 22 34.283 -1.478 3.904 1.00 0.00 O ATOM 334 CB ALA A 22 33.871 -4.016 5.777 1.00 0.00 C ATOM 0 H ALA A 22 31.641 -4.644 4.932 1.00 0.00 H new ATOM 0 HA ALA A 22 32.809 -2.178 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.843 -3.550 5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.467 -4.352 6.732 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.984 -4.870 5.110 1.00 0.00 H new ATOM 340 N SER A 23 33.045 -2.934 2.718 1.00 0.00 N ATOM 341 CA SER A 23 33.398 -2.324 1.439 1.00 0.00 C ATOM 342 C SER A 23 32.746 -0.943 1.328 1.00 0.00 C ATOM 343 O SER A 23 33.341 0.005 0.807 1.00 0.00 O ATOM 344 CB SER A 23 32.963 -3.221 0.276 1.00 0.00 C ATOM 345 OG SER A 23 33.383 -4.560 0.481 1.00 0.00 O ATOM 0 H SER A 23 32.453 -3.762 2.649 1.00 0.00 H new ATOM 0 HA SER A 23 34.481 -2.209 1.389 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.878 -3.188 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.383 -2.843 -0.656 1.00 0.00 H new ATOM 0 HG SER A 23 32.679 -5.055 0.950 1.00 0.00 H new ATOM 351 N LEU A 24 31.534 -0.837 1.859 1.00 0.00 N ATOM 352 CA LEU A 24 30.799 0.411 1.901 1.00 0.00 C ATOM 353 C LEU A 24 31.360 1.290 3.004 1.00 0.00 C ATOM 354 O LEU A 24 31.252 2.501 2.951 1.00 0.00 O ATOM 355 CB LEU A 24 29.313 0.134 2.154 1.00 0.00 C ATOM 356 CG LEU A 24 28.404 1.366 2.201 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.325 1.273 1.135 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.778 1.514 3.581 1.00 0.00 C ATOM 0 H LEU A 24 31.034 -1.623 2.274 1.00 0.00 H new ATOM 0 HA LEU A 24 30.902 0.924 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.949 -0.533 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.218 -0.400 3.099 1.00 0.00 H new ATOM 0 HG LEU A 24 29.011 2.249 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.689 2.157 1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.790 1.214 0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.721 0.382 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.135 2.394 3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.185 0.628 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.565 1.626 4.327 1.00 0.00 H new ATOM 370 N ARG A 25 31.961 0.662 4.005 1.00 0.00 N ATOM 371 CA ARG A 25 32.577 1.385 5.103 1.00 0.00 C ATOM 372 C ARG A 25 33.777 2.178 4.606 1.00 0.00 C ATOM 373 O ARG A 25 33.910 3.365 4.898 1.00 0.00 O ATOM 374 CB ARG A 25 33.006 0.419 6.207 1.00 0.00 C ATOM 375 CG ARG A 25 32.695 0.917 7.605 1.00 0.00 C ATOM 376 CD ARG A 25 31.197 0.937 7.867 1.00 0.00 C ATOM 377 NE ARG A 25 30.864 1.720 9.055 1.00 0.00 N ATOM 378 CZ ARG A 25 30.108 2.818 9.048 1.00 0.00 C ATOM 379 NH1 ARG A 25 29.560 3.255 7.917 1.00 0.00 N ATOM 380 NH2 ARG A 25 29.906 3.481 10.178 1.00 0.00 N ATOM 0 H ARG A 25 32.034 -0.353 4.077 1.00 0.00 H new ATOM 0 HA ARG A 25 31.843 2.078 5.513 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.509 -0.539 6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.078 0.239 6.125 1.00 0.00 H new ATOM 0 HG2 ARG A 25 33.186 0.277 8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 25 33.102 1.920 7.734 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.682 1.353 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.836 -0.084 7.992 1.00 0.00 H new ATOM 0 HE ARG A 25 31.235 1.405 9.951 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.717 2.749 7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 25 28.983 4.096 7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.328 3.150 11.046 1.00 0.00 H new ATOM 0 HH22 ARG A 25 29.329 4.322 10.180 1.00 0.00 H new ATOM 394 N HIS A 26 34.644 1.524 3.838 1.00 0.00 N ATOM 395 CA HIS A 26 35.809 2.191 3.276 1.00 0.00 C ATOM 396 C HIS A 26 35.382 3.194 2.211 1.00 0.00 C ATOM 397 O HIS A 26 35.882 4.319 2.165 1.00 0.00 O ATOM 398 CB HIS A 26 36.779 1.171 2.675 1.00 0.00 C ATOM 399 CG HIS A 26 38.212 1.605 2.738 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.882 2.172 1.674 1.00 0.00 N ATOM 401 CD2 HIS A 26 39.102 1.567 3.759 1.00 0.00 C ATOM 402 CE1 HIS A 26 40.118 2.460 2.038 1.00 0.00 C ATOM 403 NE2 HIS A 26 40.275 2.106 3.299 1.00 0.00 N ATOM 0 H HIS A 26 34.561 0.537 3.593 1.00 0.00 H new ATOM 0 HA HIS A 26 36.318 2.723 4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.671 0.223 3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.507 0.991 1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.920 1.183 4.752 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.873 2.909 1.410 1.00 0.00 H new ATOM 0 HE2 HIS A 26 41.131 2.216 3.843 1.00 0.00 H new ATOM 412 N TYR A 27 34.437 2.787 1.372 1.00 0.00 N ATOM 413 CA TYR A 27 33.909 3.657 0.333 1.00 0.00 C ATOM 414 C TYR A 27 33.266 4.899 0.960 1.00 0.00 C ATOM 415 O TYR A 27 33.512 6.023 0.520 1.00 0.00 O ATOM 416 CB TYR A 27 32.903 2.888 -0.540 1.00 0.00 C ATOM 417 CG TYR A 27 31.775 3.730 -1.108 1.00 0.00 C ATOM 418 CD1 TYR A 27 31.982 4.578 -2.192 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.498 3.666 -0.561 1.00 0.00 C ATOM 420 CE1 TYR A 27 30.951 5.339 -2.708 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.463 4.423 -1.075 1.00 0.00 C ATOM 422 CZ TYR A 27 29.693 5.257 -2.147 1.00 0.00 C ATOM 423 OH TYR A 27 28.662 6.008 -2.668 1.00 0.00 O ATOM 0 H TYR A 27 34.021 1.856 1.393 1.00 0.00 H new ATOM 0 HA TYR A 27 34.727 3.988 -0.307 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.442 2.424 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.472 2.081 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 27 32.964 4.642 -2.637 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.312 3.014 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 27 31.129 5.995 -3.547 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.477 4.361 -0.638 1.00 0.00 H new ATOM 0 HH TYR A 27 27.842 5.835 -2.160 1.00 0.00 H new