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= 0.868 K(o=0.87,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 -88:sc= 0.0191 USER MOD Single : A 26 HIS : no HD1:sc= -0.329 X(o=-0.33,f=-0.63) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.233 -13.289 5.635 1.00 0.00 N ATOM 202 CA GLU A 15 29.375 -13.050 4.750 1.00 0.00 C ATOM 203 C GLU A 15 29.102 -11.884 3.797 1.00 0.00 C ATOM 204 O GLU A 15 29.947 -11.008 3.615 1.00 0.00 O ATOM 205 CB GLU A 15 29.693 -14.311 3.941 1.00 0.00 C ATOM 206 CG GLU A 15 31.020 -14.961 4.312 1.00 0.00 C ATOM 207 CD GLU A 15 32.015 -14.960 3.169 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.697 -15.507 2.093 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.121 -14.401 3.332 1.00 0.00 O ATOM 0 HA GLU A 15 30.231 -12.794 5.374 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.891 -15.035 4.085 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.707 -14.057 2.881 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.451 -14.435 5.164 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.840 -15.988 4.630 1.00 0.00 H new ATOM 216 N GLU A 16 27.911 -11.877 3.215 1.00 0.00 N ATOM 217 CA GLU A 16 27.533 -10.877 2.224 1.00 0.00 C ATOM 218 C GLU A 16 27.279 -9.536 2.890 1.00 0.00 C ATOM 219 O GLU A 16 27.659 -8.488 2.365 1.00 0.00 O ATOM 220 CB GLU A 16 26.273 -11.319 1.478 1.00 0.00 C ATOM 221 CG GLU A 16 26.549 -12.038 0.169 1.00 0.00 C ATOM 222 CD GLU A 16 25.384 -12.904 -0.266 1.00 0.00 C ATOM 223 OE1 GLU A 16 25.099 -13.912 0.418 1.00 0.00 O ATOM 224 OE2 GLU A 16 24.737 -12.583 -1.286 1.00 0.00 O ATOM 0 H GLU A 16 27.181 -12.561 3.415 1.00 0.00 H new ATOM 0 HA GLU A 16 28.355 -10.774 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.692 -11.975 2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.657 -10.443 1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.764 -11.304 -0.608 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.439 -12.658 0.278 1.00 0.00 H new ATOM 231 N LEU A 17 26.625 -9.573 4.044 1.00 0.00 N ATOM 232 CA LEU A 17 26.363 -8.362 4.802 1.00 0.00 C ATOM 233 C LEU A 17 27.672 -7.769 5.283 1.00 0.00 C ATOM 234 O LEU A 17 27.861 -6.564 5.232 1.00 0.00 O ATOM 235 CB LEU A 17 25.439 -8.640 5.990 1.00 0.00 C ATOM 236 CG LEU A 17 24.585 -7.452 6.433 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.107 -7.756 6.238 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.874 -7.101 7.885 1.00 0.00 C ATOM 0 H LEU A 17 26.268 -10.427 4.472 1.00 0.00 H new ATOM 0 HA LEU A 17 25.860 -7.649 4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.778 -9.468 5.732 1.00 0.00 H new ATOM 0 HB3 LEU A 17 26.045 -8.968 6.834 1.00 0.00 H new ATOM 0 HG LEU A 17 24.842 -6.592 5.815 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.514 -6.899 6.559 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.913 -7.958 5.185 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.834 -8.629 6.831 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.258 -6.253 8.184 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.645 -7.958 8.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.927 -6.840 7.994 1.00 0.00 H new ATOM 250 N ASN A 18 28.584 -8.632 5.726 1.00 0.00 N ATOM 251 CA ASN A 18 29.919 -8.198 6.131 1.00 0.00 C ATOM 252 C ASN A 18 30.647 -7.563 4.951 1.00 0.00 C ATOM 253 O ASN A 18 31.363 -6.572 5.109 1.00 0.00 O ATOM 254 CB ASN A 18 30.724 -9.385 6.694 1.00 0.00 C ATOM 255 CG ASN A 18 32.136 -9.486 6.134 1.00 0.00 C ATOM 256 OD1 ASN A 18 33.074 -8.895 6.667 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.300 -10.243 5.058 1.00 0.00 N ATOM 0 H ASN A 18 28.423 -9.635 5.814 1.00 0.00 H new ATOM 0 HA ASN A 18 29.820 -7.451 6.918 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.778 -9.294 7.779 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.190 -10.310 6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.227 -10.350 4.646 1.00 0.00 H new ATOM 0 HD22 ASN A 18 31.499 -10.719 4.642 1.00 0.00 H new ATOM 264 N ARG A 19 30.449 -8.127 3.762 1.00 0.00 N ATOM 265 CA ARG A 19 31.119 -7.612 2.574 1.00 0.00 C ATOM 266 C ARG A 19 30.606 -6.225 2.221 1.00 0.00 C ATOM 267 O ARG A 19 31.387 -5.280 2.109 1.00 0.00 O ATOM 268 CB ARG A 19 30.946 -8.562 1.395 1.00 0.00 C ATOM 269 CG ARG A 19 31.963 -9.680 1.402 1.00 0.00 C ATOM 270 CD ARG A 19 32.395 -10.083 0.001 1.00 0.00 C ATOM 271 NE ARG A 19 31.961 -11.440 -0.337 1.00 0.00 N ATOM 272 CZ ARG A 19 32.206 -12.522 0.411 1.00 0.00 C ATOM 273 NH1 ARG A 19 32.989 -12.447 1.484 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.704 -13.694 0.058 1.00 0.00 N ATOM 0 H ARG A 19 29.840 -8.928 3.598 1.00 0.00 H new ATOM 0 HA ARG A 19 32.183 -7.537 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 19 29.943 -8.987 1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.033 -8.001 0.464 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.838 -9.368 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.542 -10.546 1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.982 -9.380 -0.722 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.480 -10.020 -0.076 1.00 0.00 H new ATOM 0 HE ARG A 19 31.436 -11.569 -1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.411 -11.556 1.746 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.167 -13.280 2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.132 -13.771 -0.783 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.889 -14.520 0.627 1.00 0.00 H new ATOM 288 N TYR A 20 29.292 -6.098 2.076 1.00 0.00 N ATOM 289 CA TYR A 20 28.681 -4.814 1.754 1.00 0.00 C ATOM 290 C TYR A 20 28.913 -3.819 2.894 1.00 0.00 C ATOM 291 O TYR A 20 28.957 -2.606 2.685 1.00 0.00 O ATOM 292 CB TYR A 20 27.183 -5.008 1.461 1.00 0.00 C ATOM 293 CG TYR A 20 26.242 -4.248 2.376 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.870 -4.765 3.610 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.725 -3.014 2.000 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.011 -4.074 4.444 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.867 -2.316 2.830 1.00 0.00 C ATOM 298 CZ TYR A 20 24.513 -2.850 4.050 1.00 0.00 C ATOM 299 OH TYR A 20 23.660 -2.159 4.876 1.00 0.00 O ATOM 0 H TYR A 20 28.630 -6.868 2.176 1.00 0.00 H new ATOM 0 HA TYR A 20 29.146 -4.402 0.859 1.00 0.00 H new ATOM 0 HB2 TYR A 20 26.988 -4.704 0.433 1.00 0.00 H new ATOM 0 HB3 TYR A 20 26.951 -6.071 1.529 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.258 -5.723 3.923 1.00 0.00 H new ATOM 0 HD2 TYR A 20 25.998 -2.593 1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.731 -4.491 5.400 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.476 -1.357 2.524 1.00 0.00 H new ATOM 0 HH TYR A 20 23.403 -1.315 4.449 1.00 0.00 H new ATOM 309 N TYR A 21 29.074 -4.359 4.093 1.00 0.00 N ATOM 310 CA TYR A 21 29.341 -3.570 5.284 1.00 0.00 C ATOM 311 C TYR A 21 30.640 -2.791 5.150 1.00 0.00 C ATOM 312 O TYR A 21 30.655 -1.562 5.210 1.00 0.00 O ATOM 313 CB TYR A 21 29.446 -4.499 6.490 1.00 0.00 C ATOM 314 CG TYR A 21 28.853 -3.942 7.748 1.00 0.00 C ATOM 315 CD1 TYR A 21 27.496 -4.039 7.997 1.00 0.00 C ATOM 316 CD2 TYR A 21 29.655 -3.327 8.687 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.951 -3.535 9.156 1.00 0.00 C ATOM 318 CE2 TYR A 21 29.125 -2.821 9.849 1.00 0.00 C ATOM 319 CZ TYR A 21 27.768 -2.924 10.081 1.00 0.00 C ATOM 320 OH TYR A 21 27.232 -2.414 11.239 1.00 0.00 O ATOM 0 H TYR A 21 29.023 -5.363 4.267 1.00 0.00 H new ATOM 0 HA TYR A 21 28.522 -2.862 5.414 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.950 -5.440 6.254 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.497 -4.728 6.667 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.855 -4.517 7.271 1.00 0.00 H new ATOM 0 HD2 TYR A 21 30.716 -3.242 8.506 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.890 -3.618 9.339 1.00 0.00 H new ATOM 0 HE2 TYR A 21 29.766 -2.346 10.577 1.00 0.00 H new ATOM 0 HH TYR A 21 27.945 -2.018 11.783 1.00 0.00 H new ATOM 330 N ALA A 22 31.728 -3.522 4.963 1.00 0.00 N ATOM 331 CA ALA A 22 33.049 -2.929 4.961 1.00 0.00 C ATOM 332 C ALA A 22 33.330 -2.181 3.661 1.00 0.00 C ATOM 333 O ALA A 22 34.123 -1.239 3.647 1.00 0.00 O ATOM 334 CB ALA A 22 34.094 -3.996 5.228 1.00 0.00 C ATOM 0 H ALA A 22 31.718 -4.530 4.810 1.00 0.00 H new ATOM 0 HA ALA A 22 33.096 -2.190 5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.085 -3.543 5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.907 -4.454 6.199 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.041 -4.759 4.451 1.00 0.00 H new ATOM 340 N SER A 23 32.675 -2.579 2.574 1.00 0.00 N ATOM 341 CA SER A 23 32.823 -1.859 1.314 1.00 0.00 C ATOM 342 C SER A 23 32.182 -0.482 1.433 1.00 0.00 C ATOM 343 O SER A 23 32.776 0.517 1.042 1.00 0.00 O ATOM 344 CB SER A 23 32.203 -2.639 0.153 1.00 0.00 C ATOM 345 OG SER A 23 30.972 -3.221 0.529 1.00 0.00 O ATOM 0 H SER A 23 32.047 -3.382 2.539 1.00 0.00 H new ATOM 0 HA SER A 23 33.886 -1.745 1.104 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.049 -1.972 -0.696 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.892 -3.418 -0.174 1.00 0.00 H new ATOM 0 HG SER A 23 31.134 -4.103 0.923 1.00 0.00 H new ATOM 351 N LEU A 24 30.982 -0.442 2.005 1.00 0.00 N ATOM 352 CA LEU A 24 30.281 0.804 2.259 1.00 0.00 C ATOM 353 C LEU A 24 31.053 1.625 3.278 1.00 0.00 C ATOM 354 O LEU A 24 31.137 2.840 3.160 1.00 0.00 O ATOM 355 CB LEU A 24 28.866 0.515 2.773 1.00 0.00 C ATOM 356 CG LEU A 24 28.238 1.613 3.639 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.171 2.365 2.864 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.655 1.018 4.912 1.00 0.00 C ATOM 0 H LEU A 24 30.472 -1.274 2.304 1.00 0.00 H new ATOM 0 HA LEU A 24 30.205 1.370 1.330 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.217 0.338 1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.890 -0.409 3.351 1.00 0.00 H new ATOM 0 HG LEU A 24 29.020 2.320 3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.739 3.139 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.618 2.825 1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.389 1.671 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.213 1.811 5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.888 0.288 4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.446 0.528 5.480 1.00 0.00 H new ATOM 370 N ARG A 25 31.616 0.945 4.271 1.00 0.00 N ATOM 371 CA ARG A 25 32.426 1.594 5.293 1.00 0.00 C ATOM 372 C ARG A 25 33.528 2.433 4.655 1.00 0.00 C ATOM 373 O ARG A 25 33.655 3.629 4.930 1.00 0.00 O ATOM 374 CB ARG A 25 33.044 0.546 6.226 1.00 0.00 C ATOM 375 CG ARG A 25 32.737 0.773 7.698 1.00 0.00 C ATOM 376 CD ARG A 25 31.310 0.379 8.038 1.00 0.00 C ATOM 377 NE ARG A 25 30.498 1.543 8.393 1.00 0.00 N ATOM 378 CZ ARG A 25 29.539 1.534 9.315 1.00 0.00 C ATOM 379 NH1 ARG A 25 29.272 0.428 9.993 1.00 0.00 N ATOM 380 NH2 ARG A 25 28.850 2.642 9.566 1.00 0.00 N ATOM 0 H ARG A 25 31.524 -0.064 4.389 1.00 0.00 H new ATOM 0 HA ARG A 25 31.779 2.251 5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.682 -0.441 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.125 0.543 6.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 33.430 0.194 8.308 1.00 0.00 H new ATOM 0 HG3 ARG A 25 32.894 1.823 7.946 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.861 -0.132 7.187 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.315 -0.328 8.868 1.00 0.00 H new ATOM 0 HE ARG A 25 30.679 2.418 7.902 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.803 -0.423 9.810 1.00 0.00 H new ATOM 0 HH12 ARG A 25 28.535 0.428 10.699 1.00 0.00 H new ATOM 0 HH21 ARG A 25 29.057 3.498 9.052 1.00 0.00 H new ATOM 0 HH22 ARG A 25 28.115 2.636 10.273 1.00 0.00 H new ATOM 394 N HIS A 26 34.299 1.808 3.772 1.00 0.00 N ATOM 395 CA HIS A 26 35.424 2.477 3.136 1.00 0.00 C ATOM 396 C HIS A 26 34.962 3.393 2.010 1.00 0.00 C ATOM 397 O HIS A 26 35.467 4.500 1.865 1.00 0.00 O ATOM 398 CB HIS A 26 36.420 1.455 2.594 1.00 0.00 C ATOM 399 CG HIS A 26 37.848 1.817 2.871 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.233 3.017 3.436 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.993 1.124 2.658 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.546 3.046 3.555 1.00 0.00 C ATOM 403 NE2 HIS A 26 40.029 1.911 3.092 1.00 0.00 N ATOM 0 H HIS A 26 34.164 0.840 3.482 1.00 0.00 H new ATOM 0 HA HIS A 26 35.914 3.087 3.895 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.207 0.481 3.034 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.279 1.356 1.518 1.00 0.00 H new ATOM 0 HD2 HIS A 26 39.074 0.137 2.227 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.126 3.861 3.962 1.00 0.00 H new ATOM 0 HE2 HIS A 26 41.017 1.658 3.061 1.00 0.00 H new ATOM 412 N TYR A 27 34.006 2.931 1.214 1.00 0.00 N ATOM 413 CA TYR A 27 33.493 3.723 0.102 1.00 0.00 C ATOM 414 C TYR A 27 32.861 5.006 0.619 1.00 0.00 C ATOM 415 O TYR A 27 33.017 6.070 0.025 1.00 0.00 O ATOM 416 CB TYR A 27 32.480 2.914 -0.717 1.00 0.00 C ATOM 417 CG TYR A 27 31.704 3.725 -1.731 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.346 4.569 -2.629 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.319 3.641 -1.793 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.630 5.306 -3.555 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.599 4.371 -2.717 1.00 0.00 C ATOM 422 CZ TYR A 27 30.257 5.202 -3.595 1.00 0.00 C ATOM 423 OH TYR A 27 29.538 5.934 -4.515 1.00 0.00 O ATOM 0 H TYR A 27 33.571 2.014 1.317 1.00 0.00 H new ATOM 0 HA TYR A 27 34.326 3.984 -0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.008 2.114 -1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.776 2.439 -0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.423 4.651 -2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 27 29.796 2.993 -1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.145 5.960 -4.243 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.523 4.290 -2.751 1.00 0.00 H new ATOM 0 HH TYR A 27 28.582 5.744 -4.410 1.00 0.00 H new