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= 1.06 K(o=1.1,f=-4!) 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 98:sc= 1.27 USER MOD Single : A 26 HIS : no HD1:sc= -0.505 X(o=-0.51,f=-0.73) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.567 -13.538 5.033 1.00 0.00 N ATOM 202 CA GLU A 15 29.733 -13.271 4.203 1.00 0.00 C ATOM 203 C GLU A 15 29.568 -11.964 3.429 1.00 0.00 C ATOM 204 O GLU A 15 30.292 -11.002 3.657 1.00 0.00 O ATOM 205 CB GLU A 15 29.965 -14.431 3.229 1.00 0.00 C ATOM 206 CG GLU A 15 30.254 -15.757 3.916 1.00 0.00 C ATOM 207 CD GLU A 15 31.485 -15.704 4.796 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.576 -15.376 4.286 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.370 -15.996 6.004 1.00 0.00 O ATOM 0 HA GLU A 15 30.599 -13.174 4.857 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.085 -14.544 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.799 -14.182 2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.393 -16.044 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.386 -16.532 3.161 1.00 0.00 H new ATOM 216 N GLU A 16 28.586 -11.925 2.541 1.00 0.00 N ATOM 217 CA GLU A 16 28.405 -10.793 1.643 1.00 0.00 C ATOM 218 C GLU A 16 27.784 -9.613 2.372 1.00 0.00 C ATOM 219 O GLU A 16 28.053 -8.460 2.031 1.00 0.00 O ATOM 220 CB GLU A 16 27.540 -11.181 0.440 1.00 0.00 C ATOM 221 CG GLU A 16 28.331 -11.342 -0.847 1.00 0.00 C ATOM 222 CD GLU A 16 29.035 -12.679 -0.935 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.354 -13.725 -0.863 1.00 0.00 O ATOM 224 OE2 GLU A 16 30.274 -12.695 -1.084 1.00 0.00 O ATOM 0 H GLU A 16 27.898 -12.669 2.422 1.00 0.00 H new ATOM 0 HA GLU A 16 29.390 -10.498 1.282 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.024 -12.116 0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.773 -10.420 0.293 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.659 -11.233 -1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.068 -10.542 -0.918 1.00 0.00 H new ATOM 231 N LEU A 17 26.959 -9.895 3.374 1.00 0.00 N ATOM 232 CA LEU A 17 26.374 -8.833 4.176 1.00 0.00 C ATOM 233 C LEU A 17 27.475 -8.037 4.855 1.00 0.00 C ATOM 234 O LEU A 17 27.505 -6.814 4.768 1.00 0.00 O ATOM 235 CB LEU A 17 25.414 -9.393 5.225 1.00 0.00 C ATOM 236 CG LEU A 17 24.472 -8.367 5.857 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.030 -8.662 5.476 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.636 -8.360 7.370 1.00 0.00 C ATOM 0 H LEU A 17 26.684 -10.839 3.646 1.00 0.00 H new ATOM 0 HA LEU A 17 25.805 -8.180 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.814 -10.178 4.764 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.999 -9.862 6.016 1.00 0.00 H new ATOM 0 HG LEU A 17 24.730 -7.378 5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.374 -7.922 5.934 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.924 -8.619 4.392 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.757 -9.657 5.828 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.959 -7.625 7.806 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.402 -9.348 7.766 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.664 -8.102 7.623 1.00 0.00 H new ATOM 250 N ASN A 18 28.396 -8.746 5.498 1.00 0.00 N ATOM 251 CA ASN A 18 29.516 -8.109 6.178 1.00 0.00 C ATOM 252 C ASN A 18 30.525 -7.572 5.161 1.00 0.00 C ATOM 253 O ASN A 18 31.148 -6.526 5.383 1.00 0.00 O ATOM 254 CB ASN A 18 30.178 -9.096 7.161 1.00 0.00 C ATOM 255 CG ASN A 18 31.643 -9.375 6.860 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.973 -10.157 5.967 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.533 -8.748 7.612 1.00 0.00 N ATOM 0 H ASN A 18 28.388 -9.764 5.562 1.00 0.00 H new ATOM 0 HA ASN A 18 29.143 -7.262 6.754 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.094 -8.698 8.172 1.00 0.00 H new ATOM 0 HB3 ASN A 18 29.628 -10.037 7.142 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.529 -8.905 7.461 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.223 -8.107 8.342 1.00 0.00 H new ATOM 264 N ARG A 19 30.663 -8.278 4.036 1.00 0.00 N ATOM 265 CA ARG A 19 31.565 -7.855 2.969 1.00 0.00 C ATOM 266 C ARG A 19 31.153 -6.484 2.439 1.00 0.00 C ATOM 267 O ARG A 19 31.919 -5.519 2.519 1.00 0.00 O ATOM 268 CB ARG A 19 31.560 -8.881 1.831 1.00 0.00 C ATOM 269 CG ARG A 19 32.934 -9.436 1.469 1.00 0.00 C ATOM 270 CD ARG A 19 33.855 -9.549 2.679 1.00 0.00 C ATOM 271 NE ARG A 19 33.401 -10.553 3.646 1.00 0.00 N ATOM 272 CZ ARG A 19 33.465 -11.875 3.458 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.946 -12.378 2.324 1.00 0.00 N ATOM 274 NH2 ARG A 19 33.051 -12.694 4.415 1.00 0.00 N ATOM 0 H ARG A 19 30.161 -9.144 3.843 1.00 0.00 H new ATOM 0 HA ARG A 19 32.574 -7.786 3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.910 -9.710 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.125 -8.419 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.817 -10.419 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.398 -8.791 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.860 -9.804 2.343 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.920 -8.579 3.172 1.00 0.00 H new ATOM 0 HE ARG A 19 33.008 -10.219 4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.271 -11.753 1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.990 -13.389 2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 19 32.686 -12.314 5.289 1.00 0.00 H new ATOM 0 HH22 ARG A 19 33.097 -13.704 4.278 1.00 0.00 H new ATOM 288 N TYR A 20 29.930 -6.401 1.918 1.00 0.00 N ATOM 289 CA TYR A 20 29.408 -5.147 1.389 1.00 0.00 C ATOM 290 C TYR A 20 29.325 -4.104 2.499 1.00 0.00 C ATOM 291 O TYR A 20 29.535 -2.916 2.263 1.00 0.00 O ATOM 292 CB TYR A 20 28.030 -5.370 0.730 1.00 0.00 C ATOM 293 CG TYR A 20 26.894 -4.571 1.339 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.591 -3.294 0.882 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.120 -5.101 2.364 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.554 -2.567 1.433 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.080 -4.382 2.918 1.00 0.00 C ATOM 298 CZ TYR A 20 24.801 -3.117 2.448 1.00 0.00 C ATOM 299 OH TYR A 20 23.764 -2.401 2.993 1.00 0.00 O ATOM 0 H TYR A 20 29.284 -7.188 1.852 1.00 0.00 H new ATOM 0 HA TYR A 20 30.088 -4.776 0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.105 -5.119 -0.328 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.782 -6.430 0.790 1.00 0.00 H new ATOM 0 HD1 TYR A 20 27.176 -2.863 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.336 -6.093 2.734 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.334 -1.574 1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.489 -4.808 3.715 1.00 0.00 H new ATOM 0 HH TYR A 20 23.334 -2.931 3.696 1.00 0.00 H new ATOM 309 N TYR A 21 29.042 -4.576 3.709 1.00 0.00 N ATOM 310 CA TYR A 21 28.916 -3.723 4.884 1.00 0.00 C ATOM 311 C TYR A 21 30.109 -2.799 5.039 1.00 0.00 C ATOM 312 O TYR A 21 29.986 -1.576 4.933 1.00 0.00 O ATOM 313 CB TYR A 21 28.801 -4.591 6.133 1.00 0.00 C ATOM 314 CG TYR A 21 27.781 -4.105 7.125 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.457 -4.504 7.037 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.146 -3.255 8.153 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.522 -4.065 7.947 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.221 -2.809 9.068 1.00 0.00 C ATOM 319 CZ TYR A 21 25.907 -3.217 8.963 1.00 0.00 C ATOM 320 OH TYR A 21 24.974 -2.777 9.876 1.00 0.00 O ATOM 0 H TYR A 21 28.893 -5.566 3.902 1.00 0.00 H new ATOM 0 HA TYR A 21 28.022 -3.112 4.755 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.546 -5.608 5.834 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.774 -4.637 6.622 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.154 -5.170 6.242 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.174 -2.936 8.239 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.493 -4.383 7.865 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.521 -2.144 9.864 1.00 0.00 H new ATOM 0 HH TYR A 21 25.407 -2.187 10.528 1.00 0.00 H new ATOM 330 N ALA A 22 31.266 -3.388 5.287 1.00 0.00 N ATOM 331 CA ALA A 22 32.455 -2.610 5.558 1.00 0.00 C ATOM 332 C ALA A 22 33.010 -1.978 4.289 1.00 0.00 C ATOM 333 O ALA A 22 33.653 -0.933 4.345 1.00 0.00 O ATOM 334 CB ALA A 22 33.494 -3.460 6.258 1.00 0.00 C ATOM 0 H ALA A 22 31.404 -4.398 5.306 1.00 0.00 H new ATOM 0 HA ALA A 22 32.182 -1.793 6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.382 -2.860 6.455 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.088 -3.828 7.201 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.760 -4.305 5.623 1.00 0.00 H new ATOM 340 N SER A 23 32.753 -2.598 3.140 1.00 0.00 N ATOM 341 CA SER A 23 33.163 -2.022 1.866 1.00 0.00 C ATOM 342 C SER A 23 32.419 -0.712 1.605 1.00 0.00 C ATOM 343 O SER A 23 32.990 0.249 1.097 1.00 0.00 O ATOM 344 CB SER A 23 32.907 -3.008 0.727 1.00 0.00 C ATOM 345 OG SER A 23 33.607 -4.222 0.943 1.00 0.00 O ATOM 0 H SER A 23 32.267 -3.492 3.066 1.00 0.00 H new ATOM 0 HA SER A 23 34.232 -1.812 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.839 -3.209 0.647 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.220 -2.566 -0.219 1.00 0.00 H new ATOM 0 HG SER A 23 32.999 -4.885 1.332 1.00 0.00 H new ATOM 351 N LEU A 24 31.149 -0.680 1.982 1.00 0.00 N ATOM 352 CA LEU A 24 30.319 0.496 1.817 1.00 0.00 C ATOM 353 C LEU A 24 30.708 1.533 2.847 1.00 0.00 C ATOM 354 O LEU A 24 30.875 2.698 2.525 1.00 0.00 O ATOM 355 CB LEU A 24 28.836 0.128 1.974 1.00 0.00 C ATOM 356 CG LEU A 24 27.933 1.233 2.535 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.262 2.010 1.410 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.890 0.640 3.473 1.00 0.00 C ATOM 0 H LEU A 24 30.668 -1.471 2.411 1.00 0.00 H new ATOM 0 HA LEU A 24 30.470 0.903 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.450 -0.172 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.763 -0.742 2.627 1.00 0.00 H new ATOM 0 HG LEU A 24 28.554 1.927 3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.627 2.788 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.024 2.467 0.779 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.654 1.332 0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.257 1.437 3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.276 -0.077 2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.389 0.136 4.300 1.00 0.00 H new ATOM 370 N ARG A 25 30.876 1.089 4.083 1.00 0.00 N ATOM 371 CA ARG A 25 31.213 1.984 5.174 1.00 0.00 C ATOM 372 C ARG A 25 32.563 2.647 4.941 1.00 0.00 C ATOM 373 O ARG A 25 32.700 3.851 5.112 1.00 0.00 O ATOM 374 CB ARG A 25 31.212 1.233 6.505 1.00 0.00 C ATOM 375 CG ARG A 25 29.980 1.515 7.343 1.00 0.00 C ATOM 376 CD ARG A 25 29.313 0.232 7.807 1.00 0.00 C ATOM 377 NE ARG A 25 28.638 0.403 9.098 1.00 0.00 N ATOM 378 CZ ARG A 25 29.270 0.410 10.277 1.00 0.00 C ATOM 379 NH1 ARG A 25 30.580 0.203 10.335 1.00 0.00 N ATOM 380 NH2 ARG A 25 28.588 0.604 11.400 1.00 0.00 N ATOM 0 H ARG A 25 30.784 0.110 4.354 1.00 0.00 H new ATOM 0 HA ARG A 25 30.454 2.765 5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.276 0.162 6.312 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.101 1.508 7.072 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.258 2.115 8.209 1.00 0.00 H new ATOM 0 HG3 ARG A 25 29.271 2.105 6.762 1.00 0.00 H new ATOM 0 HD2 ARG A 25 28.589 -0.092 7.059 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.061 -0.557 7.890 1.00 0.00 H new ATOM 0 HE ARG A 25 27.625 0.524 9.097 1.00 0.00 H new ATOM 0 HH11 ARG A 25 31.109 0.038 9.478 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.058 0.209 11.236 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.579 0.748 11.365 1.00 0.00 H new ATOM 0 HH22 ARG A 25 29.073 0.609 12.297 1.00 0.00 H new ATOM 394 N HIS A 26 33.555 1.867 4.524 1.00 0.00 N ATOM 395 CA HIS A 26 34.895 2.406 4.312 1.00 0.00 C ATOM 396 C HIS A 26 34.957 3.257 3.054 1.00 0.00 C ATOM 397 O HIS A 26 35.591 4.311 3.050 1.00 0.00 O ATOM 398 CB HIS A 26 35.936 1.290 4.250 1.00 0.00 C ATOM 399 CG HIS A 26 37.043 1.463 5.244 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.289 2.651 5.911 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.970 0.585 5.692 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.320 2.490 6.719 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.749 1.247 6.608 1.00 0.00 N ATOM 0 H HIS A 26 33.460 0.871 4.328 1.00 0.00 H new ATOM 0 HA HIS A 26 35.126 3.044 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.445 0.333 4.425 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.360 1.252 3.246 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.077 -0.445 5.386 1.00 0.00 H new ATOM 0 HE1 HIS A 26 38.742 3.248 7.363 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.533 0.843 7.120 1.00 0.00 H new ATOM 412 N TYR A 27 34.301 2.810 1.987 1.00 0.00 N ATOM 413 CA TYR A 27 34.238 3.597 0.759 1.00 0.00 C ATOM 414 C TYR A 27 33.506 4.903 1.032 1.00 0.00 C ATOM 415 O TYR A 27 33.995 5.979 0.695 1.00 0.00 O ATOM 416 CB TYR A 27 33.544 2.812 -0.368 1.00 0.00 C ATOM 417 CG TYR A 27 33.064 3.670 -1.523 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.926 4.055 -2.544 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.744 4.098 -1.590 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.484 4.844 -3.592 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.294 4.886 -2.632 1.00 0.00 C ATOM 422 CZ TYR A 27 32.166 5.258 -3.630 1.00 0.00 C ATOM 423 OH TYR A 27 31.719 6.050 -4.670 1.00 0.00 O ATOM 0 H TYR A 27 33.810 1.917 1.947 1.00 0.00 H new ATOM 0 HA TYR A 27 35.254 3.815 0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.235 2.062 -0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.692 2.276 0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.957 3.733 -2.519 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.055 3.809 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.166 5.135 -4.377 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.264 5.208 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 27 30.768 6.250 -4.544 1.00 0.00 H new