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= -0.132 X(o=-0.13,f=-0.45) USER MOD Single : A 23 ASN : amide:sc= -0.451 X(o=-0.45,f=-0.051) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 155:sc= -0.0556 (180deg=-0.453) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.529 -1.682 -1.764 1.00 0.00 N ATOM 199 CA TYR A 19 -1.250 -2.945 -1.991 1.00 0.00 C ATOM 200 C TYR A 19 -2.422 -3.110 -0.997 1.00 0.00 C ATOM 201 O TYR A 19 -3.531 -3.440 -1.389 1.00 0.00 O ATOM 202 CB TYR A 19 -0.232 -4.082 -1.811 1.00 0.00 C ATOM 203 CG TYR A 19 -0.441 -5.286 -2.718 1.00 0.00 C ATOM 204 CD1 TYR A 19 -0.262 -5.129 -4.116 1.00 0.00 C ATOM 205 CD2 TYR A 19 -0.710 -6.539 -2.131 1.00 0.00 C ATOM 206 CE1 TYR A 19 -0.352 -6.265 -4.939 1.00 0.00 C ATOM 207 CE2 TYR A 19 -0.800 -7.675 -2.954 1.00 0.00 C ATOM 208 CZ TYR A 19 -0.628 -7.516 -4.345 1.00 0.00 C ATOM 209 OH TYR A 19 -0.762 -8.605 -5.159 1.00 0.00 O ATOM 0 HA TYR A 19 -1.681 -2.957 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.768 -3.684 -1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.265 -4.418 -0.774 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.061 -4.156 -4.540 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.845 -6.625 -1.063 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.213 -6.182 -6.007 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.997 -8.649 -2.530 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.949 -9.399 -4.615 1.00 0.00 H new ATOM 212 N HIS A 20 -2.188 -2.687 0.248 1.00 0.00 N ATOM 213 CA HIS A 20 -3.206 -2.589 1.312 1.00 0.00 C ATOM 214 C HIS A 20 -4.248 -1.480 1.028 1.00 0.00 C ATOM 215 O HIS A 20 -5.424 -1.598 1.373 1.00 0.00 O ATOM 216 CB HIS A 20 -2.431 -2.395 2.623 1.00 0.00 C ATOM 217 CG HIS A 20 -3.172 -1.707 3.781 1.00 0.00 C ATOM 218 ND1 HIS A 20 -3.818 -2.296 4.783 1.00 0.00 N ATOM 219 CD2 HIS A 20 -3.333 -0.392 3.910 1.00 0.00 C ATOM 220 CE1 HIS A 20 -4.410 -1.353 5.506 1.00 0.00 C ATOM 221 NE2 HIS A 20 -4.115 -0.177 4.963 1.00 0.00 N ATOM 0 H HIS A 20 -1.262 -2.394 0.558 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.813 -3.493 1.371 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.100 -3.375 2.968 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.535 -1.815 2.403 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.904 0.366 3.272 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.023 -1.513 6.381 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.433 0.733 5.296 1.00 0.00 H new ATOM 225 N LEU A 21 -3.810 -0.444 0.316 1.00 0.00 N ATOM 226 CA LEU A 21 -4.595 0.726 -0.100 1.00 0.00 C ATOM 227 C LEU A 21 -5.660 0.333 -1.120 1.00 0.00 C ATOM 228 O LEU A 21 -6.836 0.541 -0.835 1.00 0.00 O ATOM 229 CB LEU A 21 -3.645 1.821 -0.625 1.00 0.00 C ATOM 230 CG LEU A 21 -4.331 3.004 -1.305 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.924 3.981 -0.277 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.363 3.701 -2.252 1.00 0.00 C ATOM 0 H LEU A 21 -2.844 -0.391 -0.006 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.130 1.132 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.052 2.196 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.950 1.368 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.166 2.623 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.404 4.810 -0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.661 3.462 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.128 4.365 0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.864 4.542 -2.730 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.502 4.063 -1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.029 2.997 -3.014 1.00 0.00 H new ATOM 234 N GLU A 22 -5.265 -0.452 -2.120 1.00 0.00 N ATOM 235 CA GLU A 22 -6.196 -0.990 -3.134 1.00 0.00 C ATOM 236 C GLU A 22 -7.300 -1.880 -2.510 1.00 0.00 C ATOM 237 O GLU A 22 -8.431 -1.883 -3.003 1.00 0.00 O ATOM 238 CB GLU A 22 -5.352 -1.719 -4.180 1.00 0.00 C ATOM 239 CG GLU A 22 -5.988 -1.724 -5.574 1.00 0.00 C ATOM 240 CD GLU A 22 -6.975 -2.879 -5.826 1.00 0.00 C ATOM 241 OE1 GLU A 22 -7.039 -3.879 -5.125 1.00 0.00 O ATOM 242 OE2 GLU A 22 -7.679 -2.805 -6.976 1.00 0.00 O ATOM 0 H GLU A 22 -4.296 -0.738 -2.258 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.749 -0.181 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.371 -1.248 -4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.194 -2.748 -3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.510 -0.779 -5.724 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.195 -1.772 -6.320 1.00 0.00 H new ATOM 245 N ASN A 23 -7.008 -2.441 -1.339 1.00 0.00 N ATOM 246 CA ASN A 23 -7.993 -3.140 -0.486 1.00 0.00 C ATOM 247 C ASN A 23 -8.847 -2.152 0.335 1.00 0.00 C ATOM 248 O ASN A 23 -10.072 -2.194 0.261 1.00 0.00 O ATOM 249 CB ASN A 23 -7.266 -4.139 0.436 1.00 0.00 C ATOM 250 CG ASN A 23 -8.234 -4.903 1.336 1.00 0.00 C ATOM 251 OD1 ASN A 23 -8.642 -6.027 1.065 1.00 0.00 O ATOM 252 ND2 ASN A 23 -8.655 -4.297 2.429 1.00 0.00 N ATOM 0 H ASN A 23 -6.069 -2.428 -0.941 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.678 -3.686 -1.135 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.702 -4.847 -0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.545 -3.603 1.053 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.319 -4.763 3.047 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.317 -3.362 2.656 1.00 0.00 H new ATOM 256 N GLU A 24 -8.202 -1.296 1.138 1.00 0.00 N ATOM 257 CA GLU A 24 -8.919 -0.322 1.988 1.00 0.00 C ATOM 258 C GLU A 24 -9.853 0.592 1.186 1.00 0.00 C ATOM 259 O GLU A 24 -11.036 0.636 1.501 1.00 0.00 O ATOM 260 CB GLU A 24 -7.993 0.482 2.932 1.00 0.00 C ATOM 261 CG GLU A 24 -7.168 1.560 2.221 1.00 0.00 C ATOM 262 CD GLU A 24 -6.389 2.497 3.133 1.00 0.00 C ATOM 263 OE1 GLU A 24 -5.748 2.127 4.110 1.00 0.00 O ATOM 264 OE2 GLU A 24 -6.371 3.788 2.749 1.00 0.00 O ATOM 0 H GLU A 24 -7.186 -1.254 1.221 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.550 -0.929 2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.599 0.953 3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.315 -0.208 3.435 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.465 1.070 1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.838 2.157 1.603 1.00 0.00 H new ATOM 267 N VAL A 25 -9.363 1.098 0.051 1.00 0.00 N ATOM 268 CA VAL A 25 -10.098 1.890 -0.960 1.00 0.00 C ATOM 269 C VAL A 25 -11.412 1.210 -1.365 1.00 0.00 C ATOM 270 O VAL A 25 -12.424 1.895 -1.425 1.00 0.00 O ATOM 271 CB VAL A 25 -9.178 2.223 -2.156 1.00 0.00 C ATOM 272 CG1 VAL A 25 -9.887 2.737 -3.404 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.198 3.315 -1.733 1.00 0.00 C ATOM 0 H VAL A 25 -8.386 0.962 -0.209 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.392 2.842 -0.517 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.705 1.277 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.152 2.940 -4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.592 1.985 -3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.425 3.654 -3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.542 3.559 -2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.752 4.205 -1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.599 2.961 -0.894 1.00 0.00 H new ATOM 275 N ALA A 26 -11.405 -0.120 -1.440 1.00 0.00 N ATOM 276 CA ALA A 26 -12.620 -0.904 -1.726 1.00 0.00 C ATOM 277 C ALA A 26 -13.645 -0.759 -0.583 1.00 0.00 C ATOM 278 O ALA A 26 -14.572 0.035 -0.749 1.00 0.00 O ATOM 279 CB ALA A 26 -12.251 -2.374 -1.994 1.00 0.00 C ATOM 0 H ALA A 26 -10.568 -0.687 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.093 -0.514 -2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.156 -2.944 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.580 -2.430 -2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.755 -2.790 -1.117 1.00 0.00 H new ATOM 281 N ARG A 27 -13.334 -1.261 0.615 1.00 0.00 N ATOM 282 CA ARG A 27 -14.195 -1.107 1.807 1.00 0.00 C ATOM 283 C ARG A 27 -14.594 0.369 2.042 1.00 0.00 C ATOM 284 O ARG A 27 -15.770 0.673 2.179 1.00 0.00 O ATOM 285 CB ARG A 27 -13.519 -1.677 3.058 1.00 0.00 C ATOM 286 CG ARG A 27 -14.541 -1.791 4.191 1.00 0.00 C ATOM 287 CD ARG A 27 -13.950 -1.706 5.594 1.00 0.00 C ATOM 288 NE ARG A 27 -15.059 -1.232 6.433 1.00 0.00 N ATOM 289 CZ ARG A 27 -15.689 -1.889 7.405 1.00 0.00 C ATOM 290 NH1 ARG A 27 -15.049 -2.727 8.212 1.00 0.00 N ATOM 291 NH2 ARG A 27 -16.864 -1.449 7.807 1.00 0.00 N ATOM 0 H ARG A 27 -12.479 -1.787 0.794 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.105 -1.675 1.614 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -13.094 -2.657 2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.694 -1.033 3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -15.281 -1.000 4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.070 -2.739 4.091 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.585 -2.676 5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -13.105 -1.018 5.628 1.00 0.00 H new ATOM 0 HE ARG A 27 -15.386 -0.284 6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.047 -2.882 8.096 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.559 -3.216 8.948 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.273 -0.621 7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.364 -1.937 8.550 1.00 0.00 H new ATOM 298 N LEU A 28 -13.628 1.272 1.859 1.00 0.00 N ATOM 299 CA LEU A 28 -13.784 2.745 1.898 1.00 0.00 C ATOM 300 C LEU A 28 -14.847 3.239 0.904 1.00 0.00 C ATOM 301 O LEU A 28 -15.900 3.672 1.347 1.00 0.00 O ATOM 302 CB LEU A 28 -12.398 3.387 1.679 1.00 0.00 C ATOM 303 CG LEU A 28 -12.403 4.831 1.175 1.00 0.00 C ATOM 304 CD1 LEU A 28 -12.860 5.807 2.257 1.00 0.00 C ATOM 305 CD2 LEU A 28 -11.016 5.226 0.666 1.00 0.00 C ATOM 0 H LEU A 28 -12.666 0.992 1.670 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.158 3.053 2.875 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.850 3.353 2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.844 2.776 0.966 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.116 4.886 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -12.850 6.822 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.871 5.552 2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.186 5.745 3.111 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -11.038 6.256 0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.292 5.137 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.728 4.567 -0.153 1.00 0.00 H new ATOM 307 N LYS A 29 -14.631 3.059 -0.389 1.00 0.00 N ATOM 308 CA LYS A 29 -15.580 3.477 -1.441 1.00 0.00 C ATOM 309 C LYS A 29 -16.915 2.713 -1.392 1.00 0.00 C ATOM 310 O LYS A 29 -17.944 3.216 -1.834 1.00 0.00 O ATOM 311 CB LYS A 29 -14.939 3.398 -2.824 1.00 0.00 C ATOM 312 CG LYS A 29 -13.859 4.481 -2.992 1.00 0.00 C ATOM 313 CD LYS A 29 -13.225 4.399 -4.381 1.00 0.00 C ATOM 314 CE LYS A 29 -12.087 5.399 -4.588 1.00 0.00 C ATOM 315 NZ LYS A 29 -12.590 6.783 -4.700 1.00 0.00 N ATOM 0 H LYS A 29 -13.788 2.616 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 29 -15.824 4.520 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.497 2.412 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.704 3.520 -3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.300 5.467 -2.845 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.091 4.358 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.846 3.390 -4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.994 4.573 -5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.388 5.332 -3.755 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.533 5.139 -5.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.790 7.433 -4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.238 6.852 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.097 7.040 -3.829 1.00 0.00 H new ATOM 320 N LYS A 30 -16.917 1.567 -0.701 1.00 0.00 N ATOM 321 CA LYS A 30 -18.132 0.808 -0.373 1.00 0.00 C ATOM 322 C LYS A 30 -18.934 1.421 0.798 1.00 0.00 C ATOM 323 O LYS A 30 -20.153 1.433 0.768 1.00 0.00 O ATOM 324 CB LYS A 30 -17.800 -0.660 -0.118 1.00 0.00 C ATOM 325 CG LYS A 30 -17.322 -1.382 -1.391 1.00 0.00 C ATOM 326 CD LYS A 30 -18.416 -1.426 -2.466 1.00 0.00 C ATOM 327 CE LYS A 30 -18.643 -2.842 -2.999 1.00 0.00 C ATOM 328 NZ LYS A 30 -19.106 -3.712 -1.911 1.00 0.00 N ATOM 0 H LYS A 30 -16.063 1.134 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.785 0.869 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.027 -0.727 0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.682 -1.166 0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.443 -0.875 -1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.018 -2.398 -1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -19.348 -1.042 -2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.140 -0.769 -3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.380 -2.825 -3.802 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -17.718 -3.234 -3.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.648 -4.506 -2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.286 -4.080 -1.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.713 -3.167 -1.265 1.00 0.00 H new