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= 1.2 K(o=1.2,f=-0.0099) 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= 1.28 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 28.473 -12.722 6.230 1.00 0.00 N ATOM 202 CA GLU A 15 29.824 -12.681 5.659 1.00 0.00 C ATOM 203 C GLU A 15 29.816 -11.972 4.311 1.00 0.00 C ATOM 204 O GLU A 15 30.668 -11.137 4.038 1.00 0.00 O ATOM 205 CB GLU A 15 30.445 -14.080 5.533 1.00 0.00 C ATOM 206 CG GLU A 15 31.883 -14.146 6.023 1.00 0.00 C ATOM 207 CD GLU A 15 32.211 -13.048 7.017 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.849 -13.183 8.203 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.831 -12.037 6.613 1.00 0.00 O ATOM 0 HA GLU A 15 30.448 -12.115 6.350 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.842 -14.790 6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.409 -14.393 4.490 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.061 -15.116 6.487 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.557 -14.072 5.170 1.00 0.00 H new ATOM 216 N GLU A 16 28.837 -12.289 3.490 1.00 0.00 N ATOM 217 CA GLU A 16 28.650 -11.622 2.215 1.00 0.00 C ATOM 218 C GLU A 16 28.269 -10.169 2.463 1.00 0.00 C ATOM 219 O GLU A 16 28.945 -9.241 2.007 1.00 0.00 O ATOM 220 CB GLU A 16 27.557 -12.334 1.424 1.00 0.00 C ATOM 221 CG GLU A 16 27.209 -11.664 0.105 1.00 0.00 C ATOM 222 CD GLU A 16 25.719 -11.653 -0.165 1.00 0.00 C ATOM 223 OE1 GLU A 16 24.936 -11.606 0.803 1.00 0.00 O ATOM 224 OE2 GLU A 16 25.319 -11.704 -1.348 1.00 0.00 O ATOM 0 H GLU A 16 28.148 -13.015 3.686 1.00 0.00 H new ATOM 0 HA GLU A 16 29.574 -11.653 1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.875 -13.358 1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.658 -12.392 2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.581 -10.640 0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.718 -12.182 -0.707 1.00 0.00 H new ATOM 231 N LEU A 17 27.196 -9.987 3.223 1.00 0.00 N ATOM 232 CA LEU A 17 26.749 -8.662 3.613 1.00 0.00 C ATOM 233 C LEU A 17 27.765 -8.022 4.550 1.00 0.00 C ATOM 234 O LEU A 17 27.935 -6.814 4.544 1.00 0.00 O ATOM 235 CB LEU A 17 25.362 -8.729 4.279 1.00 0.00 C ATOM 236 CG LEU A 17 25.322 -8.403 5.774 1.00 0.00 C ATOM 237 CD1 LEU A 17 24.436 -7.191 6.033 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.832 -9.608 6.570 1.00 0.00 C ATOM 0 H LEU A 17 26.618 -10.747 3.582 1.00 0.00 H new ATOM 0 HA LEU A 17 26.664 -8.046 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.697 -8.040 3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.959 -9.731 4.134 1.00 0.00 H new ATOM 0 HG LEU A 17 26.333 -8.164 6.102 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.419 -6.974 7.101 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.831 -6.330 5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.423 -7.401 5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.810 -9.359 7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.829 -9.879 6.240 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.506 -10.449 6.409 1.00 0.00 H new ATOM 250 N ASN A 18 28.457 -8.846 5.333 1.00 0.00 N ATOM 251 CA ASN A 18 29.462 -8.347 6.271 1.00 0.00 C ATOM 252 C ASN A 18 30.667 -7.792 5.518 1.00 0.00 C ATOM 253 O ASN A 18 31.180 -6.716 5.843 1.00 0.00 O ATOM 254 CB ASN A 18 29.913 -9.461 7.224 1.00 0.00 C ATOM 255 CG ASN A 18 31.067 -9.034 8.112 1.00 0.00 C ATOM 256 OD1 ASN A 18 30.962 -8.067 8.868 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.175 -9.754 8.039 1.00 0.00 N ATOM 0 H ASN A 18 28.342 -9.859 5.338 1.00 0.00 H new ATOM 0 HA ASN A 18 29.010 -7.546 6.856 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.072 -9.764 7.847 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.210 -10.334 6.643 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.978 -9.515 8.621 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.226 -10.548 7.401 1.00 0.00 H new ATOM 264 N ARG A 19 31.102 -8.527 4.503 1.00 0.00 N ATOM 265 CA ARG A 19 32.235 -8.108 3.690 1.00 0.00 C ATOM 266 C ARG A 19 31.924 -6.794 2.994 1.00 0.00 C ATOM 267 O ARG A 19 32.670 -5.819 3.110 1.00 0.00 O ATOM 268 CB ARG A 19 32.570 -9.176 2.649 1.00 0.00 C ATOM 269 CG ARG A 19 33.850 -9.943 2.951 1.00 0.00 C ATOM 270 CD ARG A 19 33.575 -11.415 3.224 1.00 0.00 C ATOM 271 NE ARG A 19 34.749 -12.247 2.979 1.00 0.00 N ATOM 272 CZ ARG A 19 35.428 -12.883 3.932 1.00 0.00 C ATOM 273 NH1 ARG A 19 35.040 -12.808 5.201 1.00 0.00 N ATOM 274 NH2 ARG A 19 36.493 -13.604 3.610 1.00 0.00 N ATOM 0 H ARG A 19 30.687 -9.416 4.223 1.00 0.00 H new ATOM 0 HA ARG A 19 33.096 -7.971 4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.741 -9.881 2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.663 -8.702 1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.536 -9.851 2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 19 34.345 -9.499 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.254 -11.538 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.753 -11.753 2.593 1.00 0.00 H new ATOM 0 HE ARG A 19 35.070 -12.348 2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.217 -12.260 5.451 1.00 0.00 H new ATOM 0 HH12 ARG A 19 35.566 -13.298 5.925 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.789 -13.670 2.636 1.00 0.00 H new ATOM 0 HH22 ARG A 19 37.016 -14.093 4.336 1.00 0.00 H new ATOM 288 N TYR A 20 30.798 -6.771 2.291 1.00 0.00 N ATOM 289 CA TYR A 20 30.359 -5.578 1.582 1.00 0.00 C ATOM 290 C TYR A 20 30.079 -4.446 2.571 1.00 0.00 C ATOM 291 O TYR A 20 30.249 -3.274 2.244 1.00 0.00 O ATOM 292 CB TYR A 20 29.118 -5.906 0.731 1.00 0.00 C ATOM 293 CG TYR A 20 27.935 -4.988 0.944 1.00 0.00 C ATOM 294 CD1 TYR A 20 27.047 -5.203 1.991 1.00 0.00 C ATOM 295 CD2 TYR A 20 27.708 -3.912 0.098 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.966 -4.368 2.192 1.00 0.00 C ATOM 297 CE2 TYR A 20 26.628 -3.072 0.290 1.00 0.00 C ATOM 298 CZ TYR A 20 25.760 -3.303 1.337 1.00 0.00 C ATOM 299 OH TYR A 20 24.682 -2.469 1.523 1.00 0.00 O ATOM 0 H TYR A 20 30.171 -7.570 2.197 1.00 0.00 H new ATOM 0 HA TYR A 20 31.151 -5.241 0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 20 29.399 -5.873 -0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.808 -6.929 0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 20 27.205 -6.037 2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 20 28.386 -3.728 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.286 -4.546 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 20 26.464 -2.238 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 20 24.686 -1.771 0.835 1.00 0.00 H new ATOM 309 N TYR A 21 29.670 -4.821 3.778 1.00 0.00 N ATOM 310 CA TYR A 21 29.343 -3.870 4.837 1.00 0.00 C ATOM 311 C TYR A 21 30.527 -2.983 5.162 1.00 0.00 C ATOM 312 O TYR A 21 30.471 -1.766 5.000 1.00 0.00 O ATOM 313 CB TYR A 21 28.927 -4.618 6.100 1.00 0.00 C ATOM 314 CG TYR A 21 27.869 -3.915 6.903 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.547 -3.892 6.482 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.195 -3.276 8.088 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.578 -3.249 7.224 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.238 -2.631 8.835 1.00 0.00 C ATOM 319 CZ TYR A 21 25.926 -2.619 8.399 1.00 0.00 C ATOM 320 OH TYR A 21 24.957 -1.983 9.140 1.00 0.00 O ATOM 0 H TYR A 21 29.555 -5.797 4.052 1.00 0.00 H new ATOM 0 HA TYR A 21 28.522 -3.247 4.482 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.561 -5.606 5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.806 -4.769 6.727 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.273 -4.384 5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.219 -3.285 8.431 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.552 -3.239 6.886 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.509 -2.137 9.756 1.00 0.00 H new ATOM 0 HH TYR A 21 25.363 -1.589 9.940 1.00 0.00 H new ATOM 330 N ALA A 22 31.600 -3.603 5.621 1.00 0.00 N ATOM 331 CA ALA A 22 32.777 -2.858 6.023 1.00 0.00 C ATOM 332 C ALA A 22 33.466 -2.233 4.814 1.00 0.00 C ATOM 333 O ALA A 22 34.095 -1.179 4.923 1.00 0.00 O ATOM 334 CB ALA A 22 33.720 -3.754 6.803 1.00 0.00 C ATOM 0 H ALA A 22 31.679 -4.615 5.724 1.00 0.00 H new ATOM 0 HA ALA A 22 32.470 -2.041 6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.601 -3.184 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.213 -4.129 7.692 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.025 -4.593 6.178 1.00 0.00 H new ATOM 340 N SER A 23 33.325 -2.867 3.657 1.00 0.00 N ATOM 341 CA SER A 23 33.848 -2.308 2.419 1.00 0.00 C ATOM 342 C SER A 23 33.094 -1.031 2.044 1.00 0.00 C ATOM 343 O SER A 23 33.683 -0.081 1.542 1.00 0.00 O ATOM 344 CB SER A 23 33.745 -3.331 1.288 1.00 0.00 C ATOM 345 OG SER A 23 34.441 -4.523 1.611 1.00 0.00 O ATOM 0 H SER A 23 32.854 -3.766 3.551 1.00 0.00 H new ATOM 0 HA SER A 23 34.898 -2.059 2.573 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.697 -3.560 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 23 34.153 -2.906 0.371 1.00 0.00 H new ATOM 0 HG SER A 23 33.880 -5.083 2.188 1.00 0.00 H new ATOM 351 N LEU A 24 31.791 -1.019 2.308 1.00 0.00 N ATOM 352 CA LEU A 24 30.956 0.141 2.056 1.00 0.00 C ATOM 353 C LEU A 24 31.269 1.213 3.077 1.00 0.00 C ATOM 354 O LEU A 24 31.242 2.391 2.765 1.00 0.00 O ATOM 355 CB LEU A 24 29.469 -0.244 2.121 1.00 0.00 C ATOM 356 CG LEU A 24 28.490 0.911 2.358 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.419 0.933 1.280 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.858 0.798 3.738 1.00 0.00 C ATOM 0 H LEU A 24 31.289 -1.814 2.702 1.00 0.00 H new ATOM 0 HA LEU A 24 31.164 0.524 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.200 -0.737 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.337 -0.976 2.918 1.00 0.00 H new ATOM 0 HG LEU A 24 29.044 1.848 2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.733 1.760 1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.887 1.062 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.867 -0.007 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.166 1.626 3.890 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.318 -0.146 3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.637 0.833 4.499 1.00 0.00 H new ATOM 370 N ARG A 25 31.580 0.792 4.297 1.00 0.00 N ATOM 371 CA ARG A 25 31.985 1.724 5.339 1.00 0.00 C ATOM 372 C ARG A 25 33.239 2.473 4.907 1.00 0.00 C ATOM 373 O ARG A 25 33.313 3.694 5.030 1.00 0.00 O ATOM 374 CB ARG A 25 32.245 0.983 6.650 1.00 0.00 C ATOM 375 CG ARG A 25 31.203 1.256 7.722 1.00 0.00 C ATOM 376 CD ARG A 25 30.300 0.051 7.937 1.00 0.00 C ATOM 377 NE ARG A 25 30.280 -0.385 9.333 1.00 0.00 N ATOM 378 CZ ARG A 25 29.299 -0.098 10.192 1.00 0.00 C ATOM 379 NH1 ARG A 25 28.259 0.629 9.803 1.00 0.00 N ATOM 380 NH2 ARG A 25 29.356 -0.555 11.436 1.00 0.00 N ATOM 0 H ARG A 25 31.559 -0.186 4.587 1.00 0.00 H new ATOM 0 HA ARG A 25 31.178 2.439 5.499 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.277 -0.088 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.227 1.267 7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.700 1.512 8.658 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.600 2.118 7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.286 0.298 7.621 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.639 -0.771 7.307 1.00 0.00 H new ATOM 0 HE ARG A 25 31.064 -0.943 9.671 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.206 0.971 8.844 1.00 0.00 H new ATOM 0 HH12 ARG A 25 27.512 0.845 10.463 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.148 -1.124 11.734 1.00 0.00 H new ATOM 0 HH22 ARG A 25 28.608 -0.337 12.094 1.00 0.00 H new ATOM 394 N HIS A 26 34.205 1.734 4.374 1.00 0.00 N ATOM 395 CA HIS A 26 35.450 2.325 3.905 1.00 0.00 C ATOM 396 C HIS A 26 35.223 3.123 2.625 1.00 0.00 C ATOM 397 O HIS A 26 35.683 4.255 2.503 1.00 0.00 O ATOM 398 CB HIS A 26 36.501 1.243 3.661 1.00 0.00 C ATOM 399 CG HIS A 26 37.907 1.720 3.864 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.497 1.821 5.103 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.839 2.131 2.972 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.731 2.270 4.968 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.962 2.467 3.682 1.00 0.00 N ATOM 0 H HIS A 26 34.149 0.722 4.256 1.00 0.00 H new ATOM 0 HA HIS A 26 35.812 3.001 4.679 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.310 0.404 4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.396 0.868 2.643 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.720 2.184 1.900 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.432 2.446 5.771 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.834 2.813 3.283 1.00 0.00 H new ATOM 412 N TYR A 27 34.513 2.525 1.674 1.00 0.00 N ATOM 413 CA TYR A 27 34.238 3.179 0.398 1.00 0.00 C ATOM 414 C TYR A 27 33.460 4.472 0.613 1.00 0.00 C ATOM 415 O TYR A 27 33.798 5.511 0.051 1.00 0.00 O ATOM 416 CB TYR A 27 33.460 2.243 -0.536 1.00 0.00 C ATOM 417 CG TYR A 27 33.227 2.812 -1.922 1.00 0.00 C ATOM 418 CD1 TYR A 27 34.263 3.398 -2.641 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.967 2.762 -2.509 1.00 0.00 C ATOM 420 CE1 TYR A 27 34.048 3.923 -3.903 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.747 3.282 -3.767 1.00 0.00 C ATOM 422 CZ TYR A 27 32.789 3.862 -4.462 1.00 0.00 C ATOM 423 OH TYR A 27 32.567 4.378 -5.721 1.00 0.00 O ATOM 0 H TYR A 27 34.117 1.589 1.762 1.00 0.00 H new ATOM 0 HA TYR A 27 35.193 3.420 -0.070 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.003 1.303 -0.627 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.496 2.012 -0.082 1.00 0.00 H new ATOM 0 HD1 TYR A 27 35.251 3.444 -2.208 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.148 2.309 -1.971 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.862 4.378 -4.447 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.762 3.236 -4.207 1.00 0.00 H new ATOM 0 HH TYR A 27 31.626 4.252 -5.965 1.00 0.00 H new