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= 0.782 K(o=0.78,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 81:sc= 1.2 USER MOD Single : A 26 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.16) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.979 -12.287 6.849 1.00 0.00 N ATOM 202 CA GLU A 15 30.230 -12.412 6.094 1.00 0.00 C ATOM 203 C GLU A 15 30.026 -11.912 4.673 1.00 0.00 C ATOM 204 O GLU A 15 30.810 -11.119 4.164 1.00 0.00 O ATOM 205 CB GLU A 15 30.775 -13.849 6.090 1.00 0.00 C ATOM 206 CG GLU A 15 32.292 -13.930 6.004 1.00 0.00 C ATOM 207 CD GLU A 15 32.976 -12.699 6.564 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.214 -12.653 7.789 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.273 -11.774 5.785 1.00 0.00 O ATOM 0 HA GLU A 15 30.978 -11.796 6.594 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.444 -14.356 6.997 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.343 -14.389 5.247 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.636 -14.810 6.547 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.586 -14.062 4.963 1.00 0.00 H new ATOM 216 N GLU A 16 28.948 -12.354 4.056 1.00 0.00 N ATOM 217 CA GLU A 16 28.566 -11.882 2.740 1.00 0.00 C ATOM 218 C GLU A 16 28.066 -10.446 2.841 1.00 0.00 C ATOM 219 O GLU A 16 28.576 -9.538 2.171 1.00 0.00 O ATOM 220 CB GLU A 16 27.475 -12.784 2.179 1.00 0.00 C ATOM 221 CG GLU A 16 27.995 -13.937 1.327 1.00 0.00 C ATOM 222 CD GLU A 16 29.422 -13.733 0.858 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.649 -12.871 -0.015 1.00 0.00 O ATOM 224 OE2 GLU A 16 30.328 -14.437 1.357 1.00 0.00 O ATOM 0 H GLU A 16 28.314 -13.048 4.451 1.00 0.00 H new ATOM 0 HA GLU A 16 29.427 -11.909 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.895 -13.191 3.007 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.794 -12.181 1.578 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.936 -14.861 1.902 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.348 -14.060 0.459 1.00 0.00 H new ATOM 231 N LEU A 17 27.072 -10.251 3.707 1.00 0.00 N ATOM 232 CA LEU A 17 26.586 -8.920 4.025 1.00 0.00 C ATOM 233 C LEU A 17 27.729 -8.083 4.565 1.00 0.00 C ATOM 234 O LEU A 17 27.892 -6.935 4.183 1.00 0.00 O ATOM 235 CB LEU A 17 25.461 -8.981 5.066 1.00 0.00 C ATOM 236 CG LEU A 17 24.099 -8.457 4.592 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.064 -8.589 5.699 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.207 -7.009 4.136 1.00 0.00 C ATOM 0 H LEU A 17 26.590 -11.004 4.199 1.00 0.00 H new ATOM 0 HA LEU A 17 26.190 -8.469 3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 17 25.342 -10.016 5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.767 -8.408 5.942 1.00 0.00 H new ATOM 0 HG LEU A 17 23.778 -9.060 3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.104 -8.213 5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.962 -9.638 5.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.383 -8.011 6.566 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.230 -6.658 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.552 -6.391 4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.917 -6.939 3.312 1.00 0.00 H new ATOM 250 N ASN A 18 28.532 -8.695 5.433 1.00 0.00 N ATOM 251 CA ASN A 18 29.682 -8.024 6.041 1.00 0.00 C ATOM 252 C ASN A 18 30.663 -7.550 4.972 1.00 0.00 C ATOM 253 O ASN A 18 31.163 -6.427 5.034 1.00 0.00 O ATOM 254 CB ASN A 18 30.386 -8.971 7.022 1.00 0.00 C ATOM 255 CG ASN A 18 31.797 -8.522 7.369 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.990 -7.538 8.083 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.792 -9.251 6.883 1.00 0.00 N ATOM 0 H ASN A 18 28.407 -9.662 5.734 1.00 0.00 H new ATOM 0 HA ASN A 18 29.322 -7.151 6.585 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.797 -9.042 7.937 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.424 -9.971 6.590 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.758 -9.003 7.098 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.592 -10.060 6.295 1.00 0.00 H new ATOM 264 N ARG A 19 30.925 -8.407 3.991 1.00 0.00 N ATOM 265 CA ARG A 19 31.834 -8.072 2.898 1.00 0.00 C ATOM 266 C ARG A 19 31.377 -6.811 2.177 1.00 0.00 C ATOM 267 O ARG A 19 32.109 -5.817 2.103 1.00 0.00 O ATOM 268 CB ARG A 19 31.910 -9.224 1.901 1.00 0.00 C ATOM 269 CG ARG A 19 33.243 -9.954 1.916 1.00 0.00 C ATOM 270 CD ARG A 19 33.057 -11.463 1.969 1.00 0.00 C ATOM 271 NE ARG A 19 32.269 -11.960 0.844 1.00 0.00 N ATOM 272 CZ ARG A 19 32.774 -12.277 -0.344 1.00 0.00 C ATOM 273 NH1 ARG A 19 34.082 -12.216 -0.563 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.961 -12.692 -1.306 1.00 0.00 N ATOM 0 H ARG A 19 30.520 -9.341 3.929 1.00 0.00 H new ATOM 0 HA ARG A 19 32.821 -7.895 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.113 -9.935 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.728 -8.838 0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.813 -9.689 1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.827 -9.629 2.777 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.033 -11.948 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.565 -11.735 2.903 1.00 0.00 H new ATOM 0 HE ARG A 19 31.264 -12.071 0.979 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.711 -11.923 0.185 1.00 0.00 H new ATOM 0 HH12 ARG A 19 34.458 -12.462 -1.479 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.959 -12.765 -1.131 1.00 0.00 H new ATOM 0 HH22 ARG A 19 32.338 -12.938 -2.221 1.00 0.00 H new ATOM 288 N TYR A 20 30.155 -6.859 1.666 1.00 0.00 N ATOM 289 CA TYR A 20 29.580 -5.730 0.945 1.00 0.00 C ATOM 290 C TYR A 20 29.461 -4.517 1.873 1.00 0.00 C ATOM 291 O TYR A 20 29.730 -3.384 1.473 1.00 0.00 O ATOM 292 CB TYR A 20 28.219 -6.147 0.355 1.00 0.00 C ATOM 293 CG TYR A 20 27.075 -5.188 0.613 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.363 -5.227 1.806 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.696 -4.262 -0.344 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.309 -4.362 2.038 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.642 -3.399 -0.123 1.00 0.00 C ATOM 298 CZ TYR A 20 24.953 -3.451 1.065 1.00 0.00 C ATOM 299 OH TYR A 20 23.896 -2.593 1.276 1.00 0.00 O ATOM 0 H TYR A 20 29.540 -7.670 1.737 1.00 0.00 H new ATOM 0 HA TYR A 20 30.231 -5.439 0.121 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.332 -6.269 -0.722 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.951 -7.123 0.760 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.637 -5.945 2.565 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.234 -4.214 -1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.769 -4.399 2.973 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.359 -2.684 -0.882 1.00 0.00 H new ATOM 0 HH TYR A 20 23.781 -2.017 0.492 1.00 0.00 H new ATOM 309 N TYR A 21 29.101 -4.789 3.120 1.00 0.00 N ATOM 310 CA TYR A 21 28.905 -3.759 4.129 1.00 0.00 C ATOM 311 C TYR A 21 30.177 -2.963 4.352 1.00 0.00 C ATOM 312 O TYR A 21 30.197 -1.737 4.219 1.00 0.00 O ATOM 313 CB TYR A 21 28.494 -4.418 5.444 1.00 0.00 C ATOM 314 CG TYR A 21 27.620 -3.564 6.313 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.245 -3.581 6.167 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.174 -2.747 7.283 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.438 -2.802 6.965 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.381 -1.966 8.088 1.00 0.00 C ATOM 319 CZ TYR A 21 26.010 -1.993 7.928 1.00 0.00 C ATOM 320 OH TYR A 21 25.208 -1.208 8.729 1.00 0.00 O ATOM 0 H TYR A 21 28.936 -5.736 3.461 1.00 0.00 H new ATOM 0 HA TYR A 21 28.127 -3.080 3.781 1.00 0.00 H new ATOM 0 HB2 TYR A 21 27.970 -5.348 5.223 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.393 -4.683 6.001 1.00 0.00 H new ATOM 0 HD1 TYR A 21 25.798 -4.215 5.416 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.246 -2.723 7.409 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.366 -2.823 6.839 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.827 -1.334 8.842 1.00 0.00 H new ATOM 0 HH TYR A 21 25.767 -0.701 9.354 1.00 0.00 H new ATOM 330 N ALA A 22 31.242 -3.671 4.689 1.00 0.00 N ATOM 331 CA ALA A 22 32.499 -3.039 5.029 1.00 0.00 C ATOM 332 C ALA A 22 33.135 -2.376 3.814 1.00 0.00 C ATOM 333 O ALA A 22 33.885 -1.417 3.954 1.00 0.00 O ATOM 334 CB ALA A 22 33.435 -4.046 5.674 1.00 0.00 C ATOM 0 H ALA A 22 31.257 -4.690 4.734 1.00 0.00 H new ATOM 0 HA ALA A 22 32.302 -2.248 5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.377 -3.558 5.925 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.977 -4.439 6.581 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.624 -4.864 4.979 1.00 0.00 H new ATOM 340 N SER A 23 32.818 -2.870 2.622 1.00 0.00 N ATOM 341 CA SER A 23 33.289 -2.237 1.395 1.00 0.00 C ATOM 342 C SER A 23 32.482 -0.970 1.104 1.00 0.00 C ATOM 343 O SER A 23 32.977 -0.032 0.474 1.00 0.00 O ATOM 344 CB SER A 23 33.198 -3.215 0.223 1.00 0.00 C ATOM 345 OG SER A 23 33.889 -4.416 0.521 1.00 0.00 O ATOM 0 H SER A 23 32.242 -3.700 2.479 1.00 0.00 H new ATOM 0 HA SER A 23 34.334 -1.955 1.528 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.153 -3.435 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.620 -2.759 -0.672 1.00 0.00 H new ATOM 0 HG SER A 23 33.321 -4.991 1.075 1.00 0.00 H new ATOM 351 N LEU A 24 31.249 -0.940 1.596 1.00 0.00 N ATOM 352 CA LEU A 24 30.371 0.197 1.426 1.00 0.00 C ATOM 353 C LEU A 24 30.810 1.315 2.344 1.00 0.00 C ATOM 354 O LEU A 24 30.962 2.446 1.913 1.00 0.00 O ATOM 355 CB LEU A 24 28.922 -0.195 1.727 1.00 0.00 C ATOM 356 CG LEU A 24 27.969 0.969 2.016 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.342 1.486 0.729 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.895 0.540 3.003 1.00 0.00 C ATOM 0 H LEU A 24 30.835 -1.708 2.124 1.00 0.00 H new ATOM 0 HA LEU A 24 30.426 0.537 0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.533 -0.758 0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.917 -0.867 2.585 1.00 0.00 H new ATOM 0 HG LEU A 24 28.543 1.782 2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.669 2.312 0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.126 1.833 0.056 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.781 0.684 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.225 1.377 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.326 -0.290 2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.363 0.224 3.935 1.00 0.00 H new ATOM 370 N ARG A 25 31.033 0.986 3.612 1.00 0.00 N ATOM 371 CA ARG A 25 31.502 1.970 4.576 1.00 0.00 C ATOM 372 C ARG A 25 32.947 2.358 4.286 1.00 0.00 C ATOM 373 O ARG A 25 33.364 3.469 4.587 1.00 0.00 O ATOM 374 CB ARG A 25 31.360 1.460 6.014 1.00 0.00 C ATOM 375 CG ARG A 25 31.947 0.081 6.246 1.00 0.00 C ATOM 376 CD ARG A 25 31.077 -0.739 7.186 1.00 0.00 C ATOM 377 NE ARG A 25 31.459 -0.554 8.583 1.00 0.00 N ATOM 378 CZ ARG A 25 31.597 -1.541 9.466 1.00 0.00 C ATOM 379 NH1 ARG A 25 31.341 -2.801 9.118 1.00 0.00 N ATOM 380 NH2 ARG A 25 31.979 -1.261 10.703 1.00 0.00 N ATOM 0 H ARG A 25 30.897 0.050 3.993 1.00 0.00 H new ATOM 0 HA ARG A 25 30.876 2.856 4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.845 2.167 6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 25 30.303 1.442 6.278 1.00 0.00 H new ATOM 0 HG2 ARG A 25 32.047 -0.439 5.293 1.00 0.00 H new ATOM 0 HG3 ARG A 25 32.949 0.176 6.664 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.033 -0.455 7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.155 -1.794 6.925 1.00 0.00 H new ATOM 0 HE ARG A 25 31.632 0.398 8.905 1.00 0.00 H new ATOM 0 HH11 ARG A 25 31.037 -3.016 8.169 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.449 -3.551 9.801 1.00 0.00 H new ATOM 0 HH21 ARG A 25 32.165 -0.295 10.973 1.00 0.00 H new ATOM 0 HH22 ARG A 25 32.087 -2.011 11.386 1.00 0.00 H new ATOM 394 N HIS A 26 33.708 1.445 3.683 1.00 0.00 N ATOM 395 CA HIS A 26 35.072 1.749 3.272 1.00 0.00 C ATOM 396 C HIS A 26 35.030 2.849 2.235 1.00 0.00 C ATOM 397 O HIS A 26 35.630 3.914 2.406 1.00 0.00 O ATOM 398 CB HIS A 26 35.754 0.514 2.676 1.00 0.00 C ATOM 399 CG HIS A 26 36.872 -0.026 3.514 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.248 -1.351 3.504 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.704 0.590 4.384 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.259 -1.526 4.332 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.556 -0.364 4.881 1.00 0.00 N ATOM 0 H HIS A 26 33.403 0.495 3.471 1.00 0.00 H new ATOM 0 HA HIS A 26 35.643 2.066 4.145 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.008 -0.268 2.535 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.142 0.766 1.689 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.699 1.639 4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 26 38.760 -2.463 4.528 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.297 -0.201 5.563 1.00 0.00 H new ATOM 412 N TYR A 27 34.282 2.584 1.172 1.00 0.00 N ATOM 413 CA TYR A 27 34.057 3.564 0.129 1.00 0.00 C ATOM 414 C TYR A 27 33.455 4.825 0.730 1.00 0.00 C ATOM 415 O TYR A 27 33.934 5.932 0.490 1.00 0.00 O ATOM 416 CB TYR A 27 33.121 2.990 -0.944 1.00 0.00 C ATOM 417 CG TYR A 27 33.184 3.701 -2.281 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.843 5.042 -2.395 1.00 0.00 C ATOM 419 CD2 TYR A 27 33.582 3.028 -3.431 1.00 0.00 C ATOM 420 CE1 TYR A 27 32.891 5.689 -3.612 1.00 0.00 C ATOM 421 CE2 TYR A 27 33.632 3.672 -4.650 1.00 0.00 C ATOM 422 CZ TYR A 27 33.290 5.002 -4.734 1.00 0.00 C ATOM 423 OH TYR A 27 33.341 5.644 -5.951 1.00 0.00 O ATOM 0 H TYR A 27 33.819 1.689 1.013 1.00 0.00 H new ATOM 0 HA TYR A 27 35.010 3.812 -0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.364 1.938 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.097 3.031 -0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 27 32.535 5.588 -1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 27 33.856 1.985 -3.369 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.616 6.731 -3.683 1.00 0.00 H new ATOM 0 HE2 TYR A 27 33.938 3.134 -5.535 1.00 0.00 H new ATOM 0 HH TYR A 27 33.644 5.016 -6.640 1.00 0.00 H new