USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 30 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.198 F(o=-0.97,f=-0.2) USER MOD Single : A 23 ASN : amide:sc=-0.00149 X(o=-0.0015,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0436) USER MOD Single : A 30 LYS NZ :NH3+ -157:sc= -2.47 (180deg=-3.42!) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.244 -1.045 -1.662 1.00 0.00 N ATOM 199 CA TYR A 19 -0.930 -2.350 -1.826 1.00 0.00 C ATOM 200 C TYR A 19 -2.140 -2.513 -0.871 1.00 0.00 C ATOM 201 O TYR A 19 -3.225 -2.863 -1.325 1.00 0.00 O ATOM 202 CB TYR A 19 0.080 -3.485 -1.659 1.00 0.00 C ATOM 203 CG TYR A 19 1.057 -3.687 -2.840 1.00 0.00 C ATOM 204 CD1 TYR A 19 1.602 -2.597 -3.557 1.00 0.00 C ATOM 205 CD2 TYR A 19 1.390 -5.013 -3.168 1.00 0.00 C ATOM 206 CE1 TYR A 19 2.509 -2.831 -4.602 1.00 0.00 C ATOM 207 CE2 TYR A 19 2.287 -5.264 -4.225 1.00 0.00 C ATOM 208 CZ TYR A 19 2.828 -4.162 -4.930 1.00 0.00 C ATOM 209 OH TYR A 19 3.698 -4.395 -5.955 1.00 0.00 O ATOM 0 HA TYR A 19 -1.343 -2.389 -2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.662 -3.300 -0.756 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.467 -4.414 -1.500 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.321 -1.586 -3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.961 -5.834 -2.613 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.952 -2.008 -5.143 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.556 -6.275 -4.492 1.00 0.00 H new ATOM 0 HH TYR A 19 3.823 -5.361 -6.065 1.00 0.00 H new ATOM 212 N HIS A 20 -1.971 -2.144 0.399 1.00 0.00 N ATOM 213 CA HIS A 20 -3.092 -2.136 1.379 1.00 0.00 C ATOM 214 C HIS A 20 -4.029 -0.907 1.266 1.00 0.00 C ATOM 215 O HIS A 20 -5.111 -0.868 1.851 1.00 0.00 O ATOM 216 CB HIS A 20 -2.606 -2.384 2.820 1.00 0.00 C ATOM 217 CG HIS A 20 -1.903 -1.263 3.599 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.202 0.040 3.600 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -0.981 -1.443 4.547 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.430 0.653 4.489 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -0.697 -0.269 5.101 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.076 -1.845 0.786 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.719 -2.984 1.103 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.473 -2.691 3.406 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.924 -3.234 2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.538 -2.389 4.820 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.403 1.716 4.681 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.035 -0.106 5.860 1.00 0.00 H new ATOM 225 N LEU A 21 -3.608 0.080 0.489 1.00 0.00 N ATOM 226 CA LEU A 21 -4.342 1.349 0.239 1.00 0.00 C ATOM 227 C LEU A 21 -5.597 1.122 -0.624 1.00 0.00 C ATOM 228 O LEU A 21 -6.702 1.457 -0.207 1.00 0.00 O ATOM 229 CB LEU A 21 -3.365 2.353 -0.383 1.00 0.00 C ATOM 230 CG LEU A 21 -4.025 3.580 -1.034 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.643 4.533 -0.013 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.013 4.300 -1.938 1.00 0.00 C ATOM 0 H LEU A 21 -2.719 0.035 -0.009 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.714 1.756 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.678 2.696 0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.767 1.838 -1.135 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.854 3.222 -1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.093 5.379 -0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.409 4.008 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.868 4.893 0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.487 5.168 -2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.160 4.625 -1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.673 3.619 -2.718 1.00 0.00 H new ATOM 234 N GLU A 22 -5.386 0.467 -1.767 1.00 0.00 N ATOM 235 CA GLU A 22 -6.490 0.053 -2.657 1.00 0.00 C ATOM 236 C GLU A 22 -7.527 -0.828 -1.908 1.00 0.00 C ATOM 237 O GLU A 22 -8.721 -0.730 -2.151 1.00 0.00 O ATOM 238 CB GLU A 22 -5.874 -0.606 -3.894 1.00 0.00 C ATOM 239 CG GLU A 22 -6.882 -1.063 -4.962 1.00 0.00 C ATOM 240 CD GLU A 22 -7.603 -2.363 -4.558 1.00 0.00 C ATOM 241 OE1 GLU A 22 -7.023 -3.297 -4.032 1.00 0.00 O ATOM 242 OE2 GLU A 22 -8.927 -2.425 -4.807 1.00 0.00 O ATOM 0 H GLU A 22 -4.459 0.208 -2.106 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.069 0.915 -2.989 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.177 0.097 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.291 -1.470 -3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.618 -0.276 -5.125 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.363 -1.216 -5.908 1.00 0.00 H new ATOM 245 N ASN A 23 -7.042 -1.546 -0.893 1.00 0.00 N ATOM 246 CA ASN A 23 -7.888 -2.393 -0.019 1.00 0.00 C ATOM 247 C ASN A 23 -8.948 -1.555 0.745 1.00 0.00 C ATOM 248 O ASN A 23 -10.133 -1.856 0.669 1.00 0.00 O ATOM 249 CB ASN A 23 -6.999 -3.124 0.968 1.00 0.00 C ATOM 250 CG ASN A 23 -7.452 -4.567 1.173 1.00 0.00 C ATOM 251 OD1 ASN A 23 -8.522 -4.856 1.679 1.00 0.00 O ATOM 252 ND2 ASN A 23 -6.639 -5.482 0.717 1.00 0.00 N ATOM 0 H ASN A 23 -6.053 -1.563 -0.646 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.425 -3.105 -0.646 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.970 -3.113 0.609 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.008 -2.600 1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.894 -6.468 0.780 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.749 -5.211 0.298 1.00 0.00 H new ATOM 256 N GLU A 24 -8.513 -0.439 1.320 1.00 0.00 N ATOM 257 CA GLU A 24 -9.411 0.505 2.028 1.00 0.00 C ATOM 258 C GLU A 24 -10.506 1.067 1.088 1.00 0.00 C ATOM 259 O GLU A 24 -11.672 1.047 1.438 1.00 0.00 O ATOM 260 CB GLU A 24 -8.594 1.655 2.630 1.00 0.00 C ATOM 261 CG GLU A 24 -9.449 2.502 3.582 1.00 0.00 C ATOM 262 CD GLU A 24 -8.899 2.528 5.011 1.00 0.00 C ATOM 263 OE1 GLU A 24 -9.002 3.509 5.729 1.00 0.00 O ATOM 264 OE2 GLU A 24 -8.284 1.406 5.460 1.00 0.00 O ATOM 0 H GLU A 24 -7.534 -0.152 1.316 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.909 -0.045 2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.736 1.253 3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.203 2.284 1.831 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.506 3.522 3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.466 2.109 3.596 1.00 0.00 H new ATOM 267 N VAL A 25 -10.066 1.556 -0.073 1.00 0.00 N ATOM 268 CA VAL A 25 -10.956 1.965 -1.190 1.00 0.00 C ATOM 269 C VAL A 25 -12.099 0.940 -1.416 1.00 0.00 C ATOM 270 O VAL A 25 -13.213 1.363 -1.457 1.00 0.00 O ATOM 271 CB VAL A 25 -10.157 2.262 -2.473 1.00 0.00 C ATOM 272 CG1 VAL A 25 -11.043 2.565 -3.684 1.00 0.00 C ATOM 273 CG2 VAL A 25 -9.242 3.471 -2.250 1.00 0.00 C ATOM 0 H VAL A 25 -9.075 1.685 -0.278 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.436 2.901 -0.904 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.587 1.358 -2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.416 2.765 -4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.684 1.708 -3.889 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.661 3.438 -3.474 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.680 3.675 -3.161 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.846 4.342 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.549 3.257 -1.437 1.00 0.00 H new ATOM 275 N ALA A 26 -11.787 -0.362 -1.324 1.00 0.00 N ATOM 276 CA ALA A 26 -12.810 -1.425 -1.434 1.00 0.00 C ATOM 277 C ALA A 26 -13.815 -1.430 -0.254 1.00 0.00 C ATOM 278 O ALA A 26 -15.005 -1.267 -0.511 1.00 0.00 O ATOM 279 CB ALA A 26 -12.135 -2.790 -1.592 1.00 0.00 C ATOM 0 H ALA A 26 -10.839 -0.708 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.399 -1.210 -2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.897 -3.566 -1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.521 -2.790 -2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.506 -2.988 -0.724 1.00 0.00 H new ATOM 281 N ARG A 27 -13.339 -1.504 0.985 1.00 0.00 N ATOM 282 CA ARG A 27 -14.200 -1.383 2.191 1.00 0.00 C ATOM 283 C ARG A 27 -15.086 -0.098 2.146 1.00 0.00 C ATOM 284 O ARG A 27 -16.279 -0.182 2.394 1.00 0.00 O ATOM 285 CB ARG A 27 -13.366 -1.498 3.464 1.00 0.00 C ATOM 286 CG ARG A 27 -14.116 -1.372 4.801 1.00 0.00 C ATOM 287 CD ARG A 27 -15.348 -2.275 4.960 1.00 0.00 C ATOM 288 NE ARG A 27 -16.508 -1.365 5.044 1.00 0.00 N ATOM 289 CZ ARG A 27 -17.443 -1.335 5.994 1.00 0.00 C ATOM 290 NH1 ARG A 27 -17.752 -2.383 6.741 1.00 0.00 N ATOM 291 NH2 ARG A 27 -17.852 -0.151 6.422 1.00 0.00 N ATOM 0 H ARG A 27 -12.352 -1.649 1.197 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.900 -2.218 2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.857 -2.462 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.594 -0.729 3.434 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.419 -1.593 5.610 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -14.430 -0.335 4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -15.446 -2.955 4.114 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -15.268 -2.890 5.856 1.00 0.00 H new ATOM 0 HE ARG A 27 -16.605 -0.683 4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.266 -3.269 6.603 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -18.477 -2.305 7.455 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.453 0.700 6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -18.566 -0.090 7.148 1.00 0.00 H new ATOM 298 N LEU A 28 -14.516 0.983 1.655 1.00 0.00 N ATOM 299 CA LEU A 28 -15.216 2.261 1.383 1.00 0.00 C ATOM 300 C LEU A 28 -16.232 2.131 0.221 1.00 0.00 C ATOM 301 O LEU A 28 -17.415 2.472 0.391 1.00 0.00 O ATOM 302 CB LEU A 28 -14.110 3.301 1.115 1.00 0.00 C ATOM 303 CG LEU A 28 -14.526 4.487 0.231 1.00 0.00 C ATOM 304 CD1 LEU A 28 -15.459 5.447 0.979 1.00 0.00 C ATOM 305 CD2 LEU A 28 -13.284 5.226 -0.271 1.00 0.00 C ATOM 0 H LEU A 28 -13.524 1.017 1.421 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.827 2.572 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.758 3.688 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.266 2.797 0.645 1.00 0.00 H new ATOM 0 HG LEU A 28 -15.077 4.095 -0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.733 6.273 0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.359 4.914 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.950 5.837 1.860 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.588 6.065 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.712 5.596 0.580 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.666 4.544 -0.854 1.00 0.00 H new ATOM 307 N LYS A 29 -15.782 1.689 -0.918 1.00 0.00 N ATOM 308 CA LYS A 29 -16.560 1.516 -2.155 1.00 0.00 C ATOM 309 C LYS A 29 -17.741 0.553 -1.904 1.00 0.00 C ATOM 310 O LYS A 29 -18.811 0.819 -2.417 1.00 0.00 O ATOM 311 CB LYS A 29 -15.692 0.986 -3.293 1.00 0.00 C ATOM 312 CG LYS A 29 -16.042 1.547 -4.687 1.00 0.00 C ATOM 313 CD LYS A 29 -17.505 1.327 -5.071 1.00 0.00 C ATOM 314 CE LYS A 29 -17.900 1.780 -6.479 1.00 0.00 C ATOM 315 NZ LYS A 29 -17.533 3.187 -6.700 1.00 0.00 N ATOM 0 H LYS A 29 -14.806 1.418 -1.036 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.941 2.494 -2.450 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.650 1.218 -3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.778 -0.100 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.824 2.615 -4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.402 1.076 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -17.730 0.265 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -18.133 1.852 -4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -17.407 1.151 -7.220 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -18.974 1.654 -6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.900 3.501 -7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -17.941 3.775 -5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.497 3.281 -6.690 1.00 0.00 H new ATOM 320 N LYS A 30 -17.603 -0.411 -1.009 1.00 0.00 N ATOM 321 CA LYS A 30 -18.735 -1.282 -0.617 1.00 0.00 C ATOM 322 C LYS A 30 -19.973 -0.446 -0.165 1.00 0.00 C ATOM 323 O LYS A 30 -21.070 -0.686 -0.642 1.00 0.00 O ATOM 324 CB LYS A 30 -18.247 -2.381 0.345 1.00 0.00 C ATOM 325 CG LYS A 30 -18.521 -2.265 1.854 1.00 0.00 C ATOM 326 CD LYS A 30 -19.979 -2.597 2.192 1.00 0.00 C ATOM 327 CE LYS A 30 -20.199 -2.995 3.647 1.00 0.00 C ATOM 328 NZ LYS A 30 -19.900 -1.900 4.585 1.00 0.00 N ATOM 0 H LYS A 30 -16.726 -0.622 -0.532 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.118 -1.827 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.683 -3.322 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.168 -2.466 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.859 -2.939 2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.291 -1.254 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.601 -1.731 1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -20.315 -3.410 1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -21.234 -3.311 3.781 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.570 -3.853 3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.683 -2.295 5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.081 -1.360 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.724 -1.270 4.657 1.00 0.00 H new