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= -0.135 X(o=-0.14,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.702 USER MOD Single : A 23 SER OG : rot 108:sc= 1.75 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 28.819 -13.103 5.228 1.00 0.00 N ATOM 202 CA GLU A 15 29.753 -12.491 4.286 1.00 0.00 C ATOM 203 C GLU A 15 29.012 -11.634 3.270 1.00 0.00 C ATOM 204 O GLU A 15 29.593 -10.747 2.660 1.00 0.00 O ATOM 205 CB GLU A 15 30.588 -13.550 3.559 1.00 0.00 C ATOM 206 CG GLU A 15 29.761 -14.647 2.918 1.00 0.00 C ATOM 207 CD GLU A 15 29.508 -15.788 3.872 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.402 -16.647 4.026 1.00 0.00 O ATOM 209 OE2 GLU A 15 28.430 -15.815 4.492 1.00 0.00 O ATOM 0 HA GLU A 15 30.427 -11.857 4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.186 -13.062 2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.284 -13.999 4.267 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.809 -14.236 2.583 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.276 -15.021 2.033 1.00 0.00 H new ATOM 216 N GLU A 16 27.726 -11.901 3.112 1.00 0.00 N ATOM 217 CA GLU A 16 26.891 -11.152 2.189 1.00 0.00 C ATOM 218 C GLU A 16 26.641 -9.758 2.744 1.00 0.00 C ATOM 219 O GLU A 16 26.858 -8.746 2.066 1.00 0.00 O ATOM 220 CB GLU A 16 25.561 -11.873 1.975 1.00 0.00 C ATOM 221 CG GLU A 16 25.281 -12.239 0.530 1.00 0.00 C ATOM 222 CD GLU A 16 24.381 -11.234 -0.156 1.00 0.00 C ATOM 223 OE1 GLU A 16 23.172 -11.184 0.170 1.00 0.00 O ATOM 224 OE2 GLU A 16 24.879 -10.489 -1.029 1.00 0.00 O ATOM 0 H GLU A 16 27.234 -12.638 3.617 1.00 0.00 H new ATOM 0 HA GLU A 16 27.404 -11.073 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.551 -12.782 2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 16 24.753 -11.239 2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.223 -12.309 -0.013 1.00 0.00 H new ATOM 0 HG3 GLU A 16 24.817 -13.224 0.491 1.00 0.00 H new ATOM 231 N LEU A 17 26.199 -9.711 3.996 1.00 0.00 N ATOM 232 CA LEU A 17 25.986 -8.442 4.659 1.00 0.00 C ATOM 233 C LEU A 17 27.321 -7.751 4.854 1.00 0.00 C ATOM 234 O LEU A 17 27.433 -6.559 4.618 1.00 0.00 O ATOM 235 CB LEU A 17 25.245 -8.617 5.998 1.00 0.00 C ATOM 236 CG LEU A 17 26.102 -9.023 7.201 1.00 0.00 C ATOM 237 CD1 LEU A 17 26.260 -7.854 8.164 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.491 -10.222 7.913 1.00 0.00 C ATOM 0 H LEU A 17 25.985 -10.532 4.563 1.00 0.00 H new ATOM 0 HA LEU A 17 25.349 -7.820 4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.744 -7.679 6.236 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.467 -9.369 5.863 1.00 0.00 H new ATOM 0 HG LEU A 17 27.090 -9.306 6.838 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.872 -8.161 9.012 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.743 -7.023 7.651 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.279 -7.540 8.519 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.114 -10.496 8.765 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.491 -9.967 8.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.431 -11.063 7.223 1.00 0.00 H new ATOM 250 N ASN A 18 28.339 -8.518 5.236 1.00 0.00 N ATOM 251 CA ASN A 18 29.688 -7.985 5.397 1.00 0.00 C ATOM 252 C ASN A 18 30.183 -7.386 4.086 1.00 0.00 C ATOM 253 O ASN A 18 30.824 -6.338 4.080 1.00 0.00 O ATOM 254 CB ASN A 18 30.642 -9.088 5.881 1.00 0.00 C ATOM 255 CG ASN A 18 32.060 -8.957 5.340 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.828 -8.096 5.767 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.423 -9.828 4.406 1.00 0.00 N ATOM 0 H ASN A 18 28.254 -9.514 5.440 1.00 0.00 H new ATOM 0 HA ASN A 18 29.664 -7.195 6.148 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.676 -9.073 6.970 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.240 -10.058 5.588 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.366 -9.797 4.018 1.00 0.00 H new ATOM 0 HD22 ASN A 18 31.759 -10.528 4.076 1.00 0.00 H new ATOM 264 N ARG A 19 29.866 -8.051 2.976 1.00 0.00 N ATOM 265 CA ARG A 19 30.245 -7.555 1.660 1.00 0.00 C ATOM 266 C ARG A 19 29.690 -6.157 1.435 1.00 0.00 C ATOM 267 O ARG A 19 30.448 -5.197 1.291 1.00 0.00 O ATOM 268 CB ARG A 19 29.737 -8.486 0.556 1.00 0.00 C ATOM 269 CG ARG A 19 30.835 -9.145 -0.274 1.00 0.00 C ATOM 270 CD ARG A 19 32.187 -8.453 -0.125 1.00 0.00 C ATOM 271 NE ARG A 19 32.250 -7.166 -0.827 1.00 0.00 N ATOM 272 CZ ARG A 19 32.220 -7.024 -2.155 1.00 0.00 C ATOM 273 NH1 ARG A 19 32.116 -8.089 -2.947 1.00 0.00 N ATOM 274 NH2 ARG A 19 32.305 -5.812 -2.686 1.00 0.00 N ATOM 0 H ARG A 19 29.350 -8.931 2.964 1.00 0.00 H new ATOM 0 HA ARG A 19 31.334 -7.521 1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 19 29.125 -9.266 1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 19 29.088 -7.918 -0.110 1.00 0.00 H new ATOM 0 HG2 ARG A 19 30.932 -10.189 0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 19 30.543 -9.139 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.394 -8.294 0.933 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.969 -9.109 -0.508 1.00 0.00 H new ATOM 0 HE ARG A 19 32.322 -6.320 -0.261 1.00 0.00 H new ATOM 0 HH11 ARG A 19 32.058 -9.023 -2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 19 32.094 -7.971 -3.960 1.00 0.00 H new ATOM 0 HH21 ARG A 19 32.393 -4.995 -2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 19 32.283 -5.696 -3.699 1.00 0.00 H new ATOM 288 N TYR A 20 28.367 -6.043 1.427 1.00 0.00 N ATOM 289 CA TYR A 20 27.713 -4.761 1.173 1.00 0.00 C ATOM 290 C TYR A 20 28.076 -3.742 2.255 1.00 0.00 C ATOM 291 O TYR A 20 28.295 -2.561 1.967 1.00 0.00 O ATOM 292 CB TYR A 20 26.186 -4.956 1.065 1.00 0.00 C ATOM 293 CG TYR A 20 25.352 -4.248 2.123 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.089 -4.846 3.351 1.00 0.00 C ATOM 295 CD2 TYR A 20 24.817 -2.987 1.885 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.319 -4.211 4.305 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.047 -2.346 2.838 1.00 0.00 C ATOM 298 CZ TYR A 20 23.804 -2.962 4.043 1.00 0.00 C ATOM 299 OH TYR A 20 23.035 -2.330 4.991 1.00 0.00 O ATOM 0 H TYR A 20 27.726 -6.819 1.593 1.00 0.00 H new ATOM 0 HA TYR A 20 28.070 -4.365 0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 20 25.863 -4.610 0.083 1.00 0.00 H new ATOM 0 HB3 TYR A 20 25.971 -6.023 1.114 1.00 0.00 H new ATOM 0 HD1 TYR A 20 25.494 -5.825 3.562 1.00 0.00 H new ATOM 0 HD2 TYR A 20 25.006 -2.500 0.940 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.122 -4.692 5.252 1.00 0.00 H new ATOM 0 HE2 TYR A 20 23.639 -1.367 2.637 1.00 0.00 H new ATOM 0 HH TYR A 20 22.750 -1.456 4.651 1.00 0.00 H new ATOM 309 N TYR A 21 28.177 -4.220 3.487 1.00 0.00 N ATOM 310 CA TYR A 21 28.451 -3.371 4.634 1.00 0.00 C ATOM 311 C TYR A 21 29.823 -2.727 4.542 1.00 0.00 C ATOM 312 O TYR A 21 29.942 -1.502 4.522 1.00 0.00 O ATOM 313 CB TYR A 21 28.369 -4.189 5.919 1.00 0.00 C ATOM 314 CG TYR A 21 27.922 -3.394 7.106 1.00 0.00 C ATOM 315 CD1 TYR A 21 28.837 -2.707 7.882 1.00 0.00 C ATOM 316 CD2 TYR A 21 26.584 -3.326 7.444 1.00 0.00 C ATOM 317 CE1 TYR A 21 28.433 -1.969 8.968 1.00 0.00 C ATOM 318 CE2 TYR A 21 26.163 -2.588 8.526 1.00 0.00 C ATOM 319 CZ TYR A 21 27.094 -1.910 9.288 1.00 0.00 C ATOM 320 OH TYR A 21 26.683 -1.160 10.365 1.00 0.00 O ATOM 0 H TYR A 21 28.071 -5.208 3.718 1.00 0.00 H new ATOM 0 HA TYR A 21 27.700 -2.581 4.643 1.00 0.00 H new ATOM 0 HB2 TYR A 21 27.680 -5.020 5.768 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.348 -4.621 6.129 1.00 0.00 H new ATOM 0 HD1 TYR A 21 29.886 -2.751 7.630 1.00 0.00 H new ATOM 0 HD2 TYR A 21 25.858 -3.860 6.850 1.00 0.00 H new ATOM 0 HE1 TYR A 21 29.159 -1.439 9.566 1.00 0.00 H new ATOM 0 HE2 TYR A 21 25.114 -2.539 8.777 1.00 0.00 H new ATOM 0 HH TYR A 21 25.709 -1.223 10.455 1.00 0.00 H new ATOM 330 N ALA A 22 30.855 -3.555 4.483 1.00 0.00 N ATOM 331 CA ALA A 22 32.222 -3.068 4.509 1.00 0.00 C ATOM 332 C ALA A 22 32.554 -2.287 3.248 1.00 0.00 C ATOM 333 O ALA A 22 33.336 -1.342 3.292 1.00 0.00 O ATOM 334 CB ALA A 22 33.195 -4.215 4.717 1.00 0.00 C ATOM 0 H ALA A 22 30.769 -4.569 4.417 1.00 0.00 H new ATOM 0 HA ALA A 22 32.320 -2.384 5.352 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.214 -3.829 4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.978 -4.709 5.664 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.092 -4.932 3.903 1.00 0.00 H new ATOM 340 N SER A 23 31.946 -2.665 2.125 1.00 0.00 N ATOM 341 CA SER A 23 32.159 -1.936 0.882 1.00 0.00 C ATOM 342 C SER A 23 31.597 -0.520 0.989 1.00 0.00 C ATOM 343 O SER A 23 32.249 0.438 0.596 1.00 0.00 O ATOM 344 CB SER A 23 31.527 -2.668 -0.307 1.00 0.00 C ATOM 345 OG SER A 23 31.981 -4.010 -0.382 1.00 0.00 O ATOM 0 H SER A 23 31.311 -3.460 2.052 1.00 0.00 H new ATOM 0 HA SER A 23 33.234 -1.877 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 23 30.441 -2.653 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 23 31.773 -2.146 -1.232 1.00 0.00 H new ATOM 0 HG SER A 23 31.258 -4.615 -0.114 1.00 0.00 H new ATOM 351 N LEU A 24 30.405 -0.392 1.563 1.00 0.00 N ATOM 352 CA LEU A 24 29.750 0.894 1.703 1.00 0.00 C ATOM 353 C LEU A 24 30.411 1.705 2.805 1.00 0.00 C ATOM 354 O LEU A 24 30.650 2.894 2.646 1.00 0.00 O ATOM 355 CB LEU A 24 28.258 0.694 1.998 1.00 0.00 C ATOM 356 CG LEU A 24 27.598 1.777 2.858 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.652 2.625 2.024 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.863 1.147 4.029 1.00 0.00 C ATOM 0 H LEU A 24 29.872 -1.175 1.941 1.00 0.00 H new ATOM 0 HA LEU A 24 29.848 1.445 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 24 27.724 0.634 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.131 -0.267 2.497 1.00 0.00 H new ATOM 0 HG LEU A 24 28.379 2.428 3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.195 3.387 2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.208 3.106 1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 24 25.874 1.991 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.399 1.929 4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.093 0.472 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.569 0.587 4.643 1.00 0.00 H new ATOM 370 N ARG A 25 30.726 1.052 3.916 1.00 0.00 N ATOM 371 CA ARG A 25 31.344 1.732 5.044 1.00 0.00 C ATOM 372 C ARG A 25 32.736 2.240 4.676 1.00 0.00 C ATOM 373 O ARG A 25 33.089 3.375 4.984 1.00 0.00 O ATOM 374 CB ARG A 25 31.423 0.800 6.256 1.00 0.00 C ATOM 375 CG ARG A 25 30.700 1.335 7.487 1.00 0.00 C ATOM 376 CD ARG A 25 29.330 1.904 7.140 1.00 0.00 C ATOM 377 NE ARG A 25 28.269 1.324 7.967 1.00 0.00 N ATOM 378 CZ ARG A 25 27.015 1.789 8.016 1.00 0.00 C ATOM 379 NH1 ARG A 25 26.671 2.860 7.314 1.00 0.00 N ATOM 380 NH2 ARG A 25 26.110 1.191 8.784 1.00 0.00 N ATOM 0 H ARG A 25 30.564 0.055 4.059 1.00 0.00 H new ATOM 0 HA ARG A 25 30.723 2.589 5.303 1.00 0.00 H new ATOM 0 HB2 ARG A 25 30.999 -0.167 5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.470 0.630 6.505 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.586 0.534 8.217 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.307 2.110 7.956 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.343 2.986 7.273 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.115 1.714 6.088 1.00 0.00 H new ATOM 0 HE ARG A 25 28.501 0.514 8.542 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.363 3.333 6.733 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.714 3.211 7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 25 26.370 0.375 9.338 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.155 1.548 8.819 1.00 0.00 H new ATOM 394 N HIS A 26 33.515 1.405 3.998 1.00 0.00 N ATOM 395 CA HIS A 26 34.860 1.787 3.590 1.00 0.00 C ATOM 396 C HIS A 26 34.799 2.818 2.477 1.00 0.00 C ATOM 397 O HIS A 26 35.519 3.813 2.509 1.00 0.00 O ATOM 398 CB HIS A 26 35.660 0.568 3.129 1.00 0.00 C ATOM 399 CG HIS A 26 36.906 0.331 3.921 1.00 0.00 C ATOM 400 ND1 HIS A 26 36.913 -0.317 5.138 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.193 0.655 3.664 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.149 -0.381 5.592 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.945 0.201 4.717 1.00 0.00 N ATOM 0 H HIS A 26 33.239 0.463 3.721 1.00 0.00 H new ATOM 0 HA HIS A 26 35.364 2.222 4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.026 -0.316 3.193 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.926 0.695 2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.561 1.175 2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 26 38.457 -0.834 6.523 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.956 0.298 4.808 1.00 0.00 H new ATOM 412 N TYR A 27 33.925 2.581 1.499 1.00 0.00 N ATOM 413 CA TYR A 27 33.737 3.518 0.398 1.00 0.00 C ATOM 414 C TYR A 27 33.302 4.875 0.932 1.00 0.00 C ATOM 415 O TYR A 27 33.906 5.895 0.612 1.00 0.00 O ATOM 416 CB TYR A 27 32.691 2.992 -0.592 1.00 0.00 C ATOM 417 CG TYR A 27 32.687 3.707 -1.922 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.838 3.775 -2.697 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.533 4.312 -2.405 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.842 4.428 -3.910 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.528 4.964 -3.617 1.00 0.00 C ATOM 422 CZ TYR A 27 32.685 5.021 -4.367 1.00 0.00 C ATOM 423 OH TYR A 27 32.686 5.672 -5.581 1.00 0.00 O ATOM 0 H TYR A 27 33.338 1.748 1.449 1.00 0.00 H new ATOM 0 HA TYR A 27 34.688 3.625 -0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.870 1.930 -0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.703 3.080 -0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.745 3.308 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.626 4.270 -1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.746 4.475 -4.499 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.623 5.429 -3.979 1.00 0.00 H new ATOM 0 HH TYR A 27 31.793 6.034 -5.759 1.00 0.00 H new