USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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 : no HD1:sc= -0.313 X(o=-0.31,f=-0.012) USER MOD Single : A 23 ASN : amide:sc= -0.264 X(o=-0.26,f=-0.083) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -145:sc= -0.21 (180deg=-1.26!) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.358 -0.713 -1.932 1.00 0.00 N ATOM 199 CA TYR A 19 -1.060 -1.983 -2.225 1.00 0.00 C ATOM 200 C TYR A 19 -2.171 -2.270 -1.177 1.00 0.00 C ATOM 201 O TYR A 19 -3.257 -2.705 -1.536 1.00 0.00 O ATOM 202 CB TYR A 19 -0.040 -3.133 -2.223 1.00 0.00 C ATOM 203 CG TYR A 19 -0.212 -4.203 -3.303 1.00 0.00 C ATOM 204 CD1 TYR A 19 -1.485 -4.466 -3.867 1.00 0.00 C ATOM 205 CD2 TYR A 19 0.939 -4.930 -3.689 1.00 0.00 C ATOM 206 CE1 TYR A 19 -1.606 -5.478 -4.847 1.00 0.00 C ATOM 207 CE2 TYR A 19 0.812 -5.944 -4.661 1.00 0.00 C ATOM 208 CZ TYR A 19 -0.455 -6.201 -5.219 1.00 0.00 C ATOM 209 OH TYR A 19 -0.584 -7.161 -6.177 1.00 0.00 O ATOM 0 HA TYR A 19 -1.533 -1.899 -3.203 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.957 -2.704 -2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.080 -3.622 -1.250 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.350 -3.902 -3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.900 -4.712 -3.246 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.562 -5.693 -5.302 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.674 -6.515 -4.973 1.00 0.00 H new ATOM 0 HH TYR A 19 0.287 -7.581 -6.338 1.00 0.00 H new ATOM 212 N HIS A 20 -1.902 -1.860 0.059 1.00 0.00 N ATOM 213 CA HIS A 20 -2.859 -1.890 1.187 1.00 0.00 C ATOM 214 C HIS A 20 -3.924 -0.765 1.133 1.00 0.00 C ATOM 215 O HIS A 20 -5.035 -0.904 1.637 1.00 0.00 O ATOM 216 CB HIS A 20 -1.972 -1.863 2.453 1.00 0.00 C ATOM 217 CG HIS A 20 -2.576 -1.324 3.747 1.00 0.00 C ATOM 218 ND1 HIS A 20 -3.075 -2.021 4.752 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.749 -0.029 4.019 1.00 0.00 C ATOM 220 CE1 HIS A 20 -3.588 -1.178 5.634 1.00 0.00 C ATOM 221 NE2 HIS A 20 -3.404 0.034 5.194 1.00 0.00 N ATOM 0 H HIS A 20 -0.991 -1.486 0.322 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.483 -2.783 1.162 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.633 -2.881 2.643 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.087 -1.269 2.226 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.427 0.806 3.415 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.075 -1.448 6.559 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.706 0.889 5.662 1.00 0.00 H new ATOM 225 N LEU A 21 -3.609 0.320 0.434 1.00 0.00 N ATOM 226 CA LEU A 21 -4.456 1.523 0.254 1.00 0.00 C ATOM 227 C LEU A 21 -5.640 1.229 -0.669 1.00 0.00 C ATOM 228 O LEU A 21 -6.784 1.526 -0.313 1.00 0.00 O ATOM 229 CB LEU A 21 -3.569 2.669 -0.270 1.00 0.00 C ATOM 230 CG LEU A 21 -4.335 3.856 -0.873 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.058 4.695 0.187 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.385 4.706 -1.724 1.00 0.00 C ATOM 0 H LEU A 21 -2.716 0.402 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.889 1.825 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.950 3.034 0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.893 2.269 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.120 3.457 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.582 5.519 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.776 4.070 0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.331 5.093 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.932 5.547 -2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.573 5.080 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.973 4.096 -2.528 1.00 0.00 H new ATOM 234 N GLU A 22 -5.361 0.573 -1.796 1.00 0.00 N ATOM 235 CA GLU A 22 -6.425 0.088 -2.715 1.00 0.00 C ATOM 236 C GLU A 22 -7.425 -0.834 -1.968 1.00 0.00 C ATOM 237 O GLU A 22 -8.633 -0.689 -2.135 1.00 0.00 O ATOM 238 CB GLU A 22 -5.817 -0.591 -3.947 1.00 0.00 C ATOM 239 CG GLU A 22 -6.925 -1.022 -4.918 1.00 0.00 C ATOM 240 CD GLU A 22 -6.411 -1.335 -6.322 1.00 0.00 C ATOM 241 OE1 GLU A 22 -6.340 -0.489 -7.194 1.00 0.00 O ATOM 242 OE2 GLU A 22 -6.065 -2.616 -6.583 1.00 0.00 O ATOM 0 H GLU A 22 -4.413 0.359 -2.106 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.991 0.948 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.132 0.093 -4.447 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.234 -1.460 -3.641 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.427 -1.903 -4.518 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.672 -0.231 -4.980 1.00 0.00 H new ATOM 245 N ASN A 23 -6.897 -1.597 -1.011 1.00 0.00 N ATOM 246 CA ASN A 23 -7.730 -2.452 -0.143 1.00 0.00 C ATOM 247 C ASN A 23 -8.774 -1.661 0.658 1.00 0.00 C ATOM 248 O ASN A 23 -9.951 -2.019 0.645 1.00 0.00 O ATOM 249 CB ASN A 23 -6.842 -3.243 0.830 1.00 0.00 C ATOM 250 CG ASN A 23 -6.839 -4.736 0.498 1.00 0.00 C ATOM 251 OD1 ASN A 23 -5.813 -5.395 0.432 1.00 0.00 O ATOM 252 ND2 ASN A 23 -8.013 -5.298 0.279 1.00 0.00 N ATOM 0 H ASN A 23 -5.898 -1.646 -0.812 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.270 -3.129 -0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.823 -2.858 0.789 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.198 -3.097 1.850 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.069 -6.291 0.052 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.864 -4.739 0.336 1.00 0.00 H new ATOM 256 N GLU A 24 -8.338 -0.520 1.181 1.00 0.00 N ATOM 257 CA GLU A 24 -9.217 0.413 1.911 1.00 0.00 C ATOM 258 C GLU A 24 -10.285 1.019 0.999 1.00 0.00 C ATOM 259 O GLU A 24 -11.459 0.802 1.276 1.00 0.00 O ATOM 260 CB GLU A 24 -8.424 1.516 2.607 1.00 0.00 C ATOM 261 CG GLU A 24 -8.756 1.497 4.092 1.00 0.00 C ATOM 262 CD GLU A 24 -8.190 2.732 4.793 1.00 0.00 C ATOM 263 OE1 GLU A 24 -6.989 2.924 4.951 1.00 0.00 O ATOM 264 OE2 GLU A 24 -9.098 3.661 5.179 1.00 0.00 O ATOM 0 H GLU A 24 -7.369 -0.208 1.116 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.721 -0.175 2.678 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.355 1.364 2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.671 2.487 2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.837 1.461 4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.348 0.595 4.549 1.00 0.00 H new ATOM 267 N VAL A 25 -9.885 1.596 -0.134 1.00 0.00 N ATOM 268 CA VAL A 25 -10.794 2.107 -1.188 1.00 0.00 C ATOM 269 C VAL A 25 -11.934 1.105 -1.507 1.00 0.00 C ATOM 270 O VAL A 25 -13.090 1.509 -1.529 1.00 0.00 O ATOM 271 CB VAL A 25 -10.004 2.500 -2.465 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.911 3.066 -3.565 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.931 3.551 -2.153 1.00 0.00 C ATOM 0 H VAL A 25 -8.899 1.729 -0.360 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.267 3.009 -0.800 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.543 1.579 -2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.309 3.325 -4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.652 2.318 -3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.417 3.958 -3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.395 3.806 -3.067 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.405 4.446 -1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.230 3.149 -1.421 1.00 0.00 H new ATOM 275 N ALA A 26 -11.595 -0.186 -1.552 1.00 0.00 N ATOM 276 CA ALA A 26 -12.573 -1.269 -1.745 1.00 0.00 C ATOM 277 C ALA A 26 -13.540 -1.404 -0.542 1.00 0.00 C ATOM 278 O ALA A 26 -14.723 -1.086 -0.693 1.00 0.00 O ATOM 279 CB ALA A 26 -11.844 -2.583 -2.026 1.00 0.00 C ATOM 0 H ALA A 26 -10.634 -0.514 -1.456 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.190 -1.018 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.573 -3.381 -2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.240 -2.479 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.198 -2.828 -1.183 1.00 0.00 H new ATOM 281 N ARG A 27 -13.006 -1.697 0.640 1.00 0.00 N ATOM 282 CA ARG A 27 -13.803 -1.746 1.885 1.00 0.00 C ATOM 283 C ARG A 27 -14.629 -0.467 2.139 1.00 0.00 C ATOM 284 O ARG A 27 -15.823 -0.559 2.350 1.00 0.00 O ATOM 285 CB ARG A 27 -12.998 -2.113 3.132 1.00 0.00 C ATOM 286 CG ARG A 27 -12.580 -3.594 3.077 1.00 0.00 C ATOM 287 CD ARG A 27 -12.492 -4.224 4.467 1.00 0.00 C ATOM 288 NE ARG A 27 -13.830 -4.539 5.016 1.00 0.00 N ATOM 289 CZ ARG A 27 -14.465 -5.722 4.918 1.00 0.00 C ATOM 290 NH1 ARG A 27 -14.036 -6.687 4.131 1.00 0.00 N ATOM 291 NH2 ARG A 27 -15.404 -6.033 5.804 1.00 0.00 N ATOM 0 H ARG A 27 -12.017 -1.907 0.773 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.500 -2.564 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.113 -1.480 3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.594 -1.928 4.026 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.298 -4.150 2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.613 -3.678 2.581 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.897 -5.136 4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.974 -3.543 5.142 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.315 -3.792 5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.196 -6.551 3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.544 -7.570 4.083 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.638 -5.378 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.891 -6.927 5.738 1.00 0.00 H new ATOM 298 N LEU A 28 -14.052 0.680 1.813 1.00 0.00 N ATOM 299 CA LEU A 28 -14.677 2.019 1.836 1.00 0.00 C ATOM 300 C LEU A 28 -15.868 2.135 0.875 1.00 0.00 C ATOM 301 O LEU A 28 -16.981 2.414 1.310 1.00 0.00 O ATOM 302 CB LEU A 28 -13.548 3.033 1.541 1.00 0.00 C ATOM 303 CG LEU A 28 -13.992 4.398 0.997 1.00 0.00 C ATOM 304 CD1 LEU A 28 -14.664 5.234 2.080 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.806 5.132 0.401 1.00 0.00 C ATOM 0 H LEU A 28 -13.080 0.717 1.506 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.119 2.223 2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.985 3.196 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.862 2.584 0.823 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.729 4.231 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.967 6.194 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.542 4.708 2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.964 5.399 2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.132 6.099 0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.048 5.283 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.385 4.542 -0.413 1.00 0.00 H new ATOM 307 N LYS A 29 -15.626 1.882 -0.414 1.00 0.00 N ATOM 308 CA LYS A 29 -16.655 1.975 -1.457 1.00 0.00 C ATOM 309 C LYS A 29 -17.803 0.972 -1.209 1.00 0.00 C ATOM 310 O LYS A 29 -18.970 1.318 -1.354 1.00 0.00 O ATOM 311 CB LYS A 29 -15.998 1.807 -2.822 1.00 0.00 C ATOM 312 CG LYS A 29 -16.742 2.580 -3.901 1.00 0.00 C ATOM 313 CD LYS A 29 -15.756 3.417 -4.718 1.00 0.00 C ATOM 314 CE LYS A 29 -16.491 4.240 -5.790 1.00 0.00 C ATOM 315 NZ LYS A 29 -15.642 5.358 -6.210 1.00 0.00 N ATOM 0 H LYS A 29 -14.709 1.606 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.120 2.960 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.965 2.151 -2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.970 0.750 -3.085 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.274 1.888 -4.555 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -17.491 3.227 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.204 4.085 -4.056 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.025 2.763 -5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -16.732 3.610 -6.646 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -17.435 4.614 -5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.137 5.916 -6.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.433 5.963 -5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.753 4.990 -6.604 1.00 0.00 H new ATOM 320 N LYS A 30 -17.456 -0.182 -0.623 1.00 0.00 N ATOM 321 CA LYS A 30 -18.457 -1.168 -0.182 1.00 0.00 C ATOM 322 C LYS A 30 -19.187 -0.769 1.123 1.00 0.00 C ATOM 323 O LYS A 30 -20.366 -1.038 1.283 1.00 0.00 O ATOM 324 CB LYS A 30 -17.856 -2.587 -0.182 1.00 0.00 C ATOM 325 CG LYS A 30 -17.170 -3.102 1.079 1.00 0.00 C ATOM 326 CD LYS A 30 -18.180 -3.661 2.096 1.00 0.00 C ATOM 327 CE LYS A 30 -17.641 -4.875 2.847 1.00 0.00 C ATOM 328 NZ LYS A 30 -17.315 -5.928 1.864 1.00 0.00 N ATOM 0 H LYS A 30 -16.491 -0.457 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.263 -1.177 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.658 -3.283 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.131 -2.637 -0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.456 -3.881 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.602 -2.293 1.539 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.440 -2.881 2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.098 -3.937 1.577 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.754 -4.603 3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.381 -5.239 3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -17.521 -6.861 2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.888 -5.792 1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.306 -5.873 1.618 1.00 0.00 H new