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= -0.281 X(o=-0.28,f=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.461 F(o=-2.2,f=-0.46) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.521 -1.307 -1.953 1.00 0.00 N ATOM 199 CA TYR A 19 -1.256 -2.570 -2.158 1.00 0.00 C ATOM 200 C TYR A 19 -2.347 -2.766 -1.070 1.00 0.00 C ATOM 201 O TYR A 19 -3.423 -3.271 -1.352 1.00 0.00 O ATOM 202 CB TYR A 19 -0.263 -3.735 -2.087 1.00 0.00 C ATOM 203 CG TYR A 19 -0.462 -4.887 -3.079 1.00 0.00 C ATOM 204 CD1 TYR A 19 -1.749 -5.216 -3.564 1.00 0.00 C ATOM 205 CD2 TYR A 19 0.688 -5.623 -3.455 1.00 0.00 C ATOM 206 CE1 TYR A 19 -1.885 -6.303 -4.445 1.00 0.00 C ATOM 207 CE2 TYR A 19 0.542 -6.708 -4.338 1.00 0.00 C ATOM 208 CZ TYR A 19 -0.745 -7.037 -4.822 1.00 0.00 C ATOM 209 OH TYR A 19 -0.884 -8.064 -5.690 1.00 0.00 O ATOM 0 HA TYR A 19 -1.744 -2.536 -3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.740 -3.333 -2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.298 -4.148 -1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.613 -4.642 -3.263 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.661 -5.356 -3.070 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.857 -6.573 -4.830 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.404 -7.283 -4.643 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.009 -8.474 -5.855 1.00 0.00 H new ATOM 212 N HIS A 20 -2.060 -2.263 0.125 1.00 0.00 N ATOM 213 CA HIS A 20 -2.993 -2.195 1.277 1.00 0.00 C ATOM 214 C HIS A 20 -4.041 -1.059 1.135 1.00 0.00 C ATOM 215 O HIS A 20 -5.161 -1.162 1.629 1.00 0.00 O ATOM 216 CB HIS A 20 -2.092 -2.095 2.515 1.00 0.00 C ATOM 217 CG HIS A 20 -2.681 -1.466 3.772 1.00 0.00 C ATOM 218 ND1 HIS A 20 -3.189 -2.094 4.825 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.833 -0.155 3.970 1.00 0.00 C ATOM 220 CE1 HIS A 20 -3.692 -1.181 5.657 1.00 0.00 C ATOM 221 NE2 HIS A 20 -3.471 0.011 5.118 1.00 0.00 N ATOM 0 H HIS A 20 -1.142 -1.874 0.341 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.628 -3.078 1.349 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.758 -3.101 2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.205 -1.525 2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.495 0.631 3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.188 -1.376 6.596 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.747 0.906 5.521 1.00 0.00 H new ATOM 225 N LEU A 21 -3.702 -0.028 0.368 1.00 0.00 N ATOM 226 CA LEU A 21 -4.522 1.178 0.124 1.00 0.00 C ATOM 227 C LEU A 21 -5.714 0.872 -0.796 1.00 0.00 C ATOM 228 O LEU A 21 -6.840 1.260 -0.485 1.00 0.00 O ATOM 229 CB LEU A 21 -3.616 2.279 -0.467 1.00 0.00 C ATOM 230 CG LEU A 21 -4.363 3.419 -1.167 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.078 4.348 -0.183 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.420 4.179 -2.108 1.00 0.00 C ATOM 0 H LEU A 21 -2.811 0.002 -0.127 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.944 1.526 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.009 2.700 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.930 1.821 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.153 2.973 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.590 5.137 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.806 3.777 0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.348 4.793 0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.966 4.985 -2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.593 4.597 -1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.030 3.495 -2.862 1.00 0.00 H new ATOM 234 N GLU A 22 -5.451 0.193 -1.902 1.00 0.00 N ATOM 235 CA GLU A 22 -6.514 -0.259 -2.818 1.00 0.00 C ATOM 236 C GLU A 22 -7.561 -1.125 -2.084 1.00 0.00 C ATOM 237 O GLU A 22 -8.762 -0.973 -2.307 1.00 0.00 O ATOM 238 CB GLU A 22 -5.897 -1.003 -3.995 1.00 0.00 C ATOM 239 CG GLU A 22 -6.853 -1.024 -5.201 1.00 0.00 C ATOM 240 CD GLU A 22 -7.166 -2.431 -5.706 1.00 0.00 C ATOM 241 OE1 GLU A 22 -6.406 -3.384 -5.571 1.00 0.00 O ATOM 242 OE2 GLU A 22 -8.345 -2.593 -6.337 1.00 0.00 O ATOM 0 H GLU A 22 -4.509 -0.063 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.042 0.615 -3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.959 -0.526 -4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.658 -2.024 -3.699 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.785 -0.530 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.414 -0.444 -6.013 1.00 0.00 H new ATOM 245 N ASN A 23 -7.099 -1.836 -1.061 1.00 0.00 N ATOM 246 CA ASN A 23 -7.966 -2.624 -0.170 1.00 0.00 C ATOM 247 C ASN A 23 -8.913 -1.723 0.653 1.00 0.00 C ATOM 248 O ASN A 23 -10.114 -1.995 0.708 1.00 0.00 O ATOM 249 CB ASN A 23 -7.112 -3.494 0.763 1.00 0.00 C ATOM 250 CG ASN A 23 -7.800 -4.799 1.156 1.00 0.00 C ATOM 251 OD1 ASN A 23 -9.108 -4.899 0.998 1.00 0.00 O flip ATOM 252 ND2 ASN A 23 -7.201 -5.728 1.684 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.109 -1.887 -0.819 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.586 -3.267 -0.794 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.165 -3.722 0.273 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.876 -2.928 1.664 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.191 -5.674 1.817 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.712 -6.556 1.991 1.00 0.00 H new ATOM 256 N GLU A 24 -8.370 -0.608 1.149 1.00 0.00 N ATOM 257 CA GLU A 24 -9.142 0.448 1.837 1.00 0.00 C ATOM 258 C GLU A 24 -10.206 1.098 0.946 1.00 0.00 C ATOM 259 O GLU A 24 -11.384 1.004 1.261 1.00 0.00 O ATOM 260 CB GLU A 24 -8.227 1.511 2.451 1.00 0.00 C ATOM 261 CG GLU A 24 -7.707 1.097 3.828 1.00 0.00 C ATOM 262 CD GLU A 24 -8.364 1.937 4.924 1.00 0.00 C ATOM 263 OE1 GLU A 24 -7.983 3.069 5.194 1.00 0.00 O ATOM 264 OE2 GLU A 24 -9.415 1.391 5.581 1.00 0.00 O ATOM 0 H GLU A 24 -7.372 -0.404 1.087 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.674 -0.057 2.644 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.383 1.691 1.785 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.772 2.451 2.537 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.914 0.040 3.999 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.625 1.221 3.867 1.00 0.00 H new ATOM 267 N VAL A 25 -9.793 1.571 -0.232 1.00 0.00 N ATOM 268 CA VAL A 25 -10.702 2.114 -1.285 1.00 0.00 C ATOM 269 C VAL A 25 -11.928 1.197 -1.525 1.00 0.00 C ATOM 270 O VAL A 25 -13.042 1.698 -1.565 1.00 0.00 O ATOM 271 CB VAL A 25 -9.927 2.410 -2.579 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.813 3.044 -3.666 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.737 3.352 -2.338 1.00 0.00 C ATOM 0 H VAL A 25 -8.809 1.595 -0.500 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.102 3.061 -0.923 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.570 1.438 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.216 3.232 -4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.629 2.365 -3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.223 3.985 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.219 3.533 -3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.098 4.298 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.049 2.894 -1.628 1.00 0.00 H new ATOM 275 N ALA A 26 -11.709 -0.113 -1.470 1.00 0.00 N ATOM 276 CA ALA A 26 -12.790 -1.124 -1.579 1.00 0.00 C ATOM 277 C ALA A 26 -13.751 -1.090 -0.370 1.00 0.00 C ATOM 278 O ALA A 26 -14.901 -0.695 -0.532 1.00 0.00 O ATOM 279 CB ALA A 26 -12.174 -2.513 -1.791 1.00 0.00 C ATOM 0 H ALA A 26 -10.781 -0.518 -1.349 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.403 -0.880 -2.446 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.968 -3.255 -1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.584 -2.513 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.532 -2.759 -0.946 1.00 0.00 H new ATOM 281 N ARG A 27 -13.253 -1.401 0.833 1.00 0.00 N ATOM 282 CA ARG A 27 -14.047 -1.304 2.089 1.00 0.00 C ATOM 283 C ARG A 27 -14.712 0.068 2.326 1.00 0.00 C ATOM 284 O ARG A 27 -15.790 0.160 2.892 1.00 0.00 O ATOM 285 CB ARG A 27 -13.263 -1.760 3.338 1.00 0.00 C ATOM 286 CG ARG A 27 -12.015 -0.934 3.656 1.00 0.00 C ATOM 287 CD ARG A 27 -11.270 -1.346 4.936 1.00 0.00 C ATOM 288 NE ARG A 27 -10.958 -2.785 4.869 1.00 0.00 N ATOM 289 CZ ARG A 27 -9.816 -3.364 4.514 1.00 0.00 C ATOM 290 NH1 ARG A 27 -8.629 -2.764 4.564 1.00 0.00 N ATOM 291 NH2 ARG A 27 -9.919 -4.361 3.647 1.00 0.00 N ATOM 0 H ARG A 27 -12.297 -1.726 0.975 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.862 -2.010 1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -13.931 -1.728 4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.967 -2.800 3.203 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.326 -1.006 2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.304 0.113 3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.353 -0.767 5.040 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.882 -1.134 5.812 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.715 -3.417 5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.558 -1.800 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.790 -3.268 4.276 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.835 -4.639 3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.082 -4.851 3.331 1.00 0.00 H new ATOM 298 N LEU A 28 -14.041 1.100 1.834 1.00 0.00 N ATOM 299 CA LEU A 28 -14.514 2.505 1.788 1.00 0.00 C ATOM 300 C LEU A 28 -15.695 2.686 0.811 1.00 0.00 C ATOM 301 O LEU A 28 -16.743 3.186 1.202 1.00 0.00 O ATOM 302 CB LEU A 28 -13.299 3.382 1.438 1.00 0.00 C ATOM 303 CG LEU A 28 -13.624 4.755 0.847 1.00 0.00 C ATOM 304 CD1 LEU A 28 -14.218 5.683 1.907 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.374 5.381 0.241 1.00 0.00 C ATOM 0 H LEU A 28 -13.109 0.992 1.435 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.914 2.808 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.705 3.526 2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.674 2.840 0.729 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.367 4.616 0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.439 6.652 1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.136 5.246 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.502 5.813 2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.621 6.357 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.614 5.498 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.991 4.736 -0.550 1.00 0.00 H new ATOM 307 N LYS A 29 -15.508 2.292 -0.450 1.00 0.00 N ATOM 308 CA LYS A 29 -16.567 2.423 -1.461 1.00 0.00 C ATOM 309 C LYS A 29 -17.825 1.581 -1.130 1.00 0.00 C ATOM 310 O LYS A 29 -18.944 2.008 -1.370 1.00 0.00 O ATOM 311 CB LYS A 29 -15.970 2.084 -2.827 1.00 0.00 C ATOM 312 CG LYS A 29 -16.657 2.905 -3.928 1.00 0.00 C ATOM 313 CD LYS A 29 -15.617 3.455 -4.911 1.00 0.00 C ATOM 314 CE LYS A 29 -16.295 4.298 -5.988 1.00 0.00 C ATOM 315 NZ LYS A 29 -15.276 4.924 -6.843 1.00 0.00 N ATOM 0 H LYS A 29 -14.641 1.882 -0.797 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.927 3.452 -1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.900 2.290 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.089 1.020 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.376 2.282 -4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -17.216 3.728 -3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.885 4.059 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.074 2.631 -5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -16.955 3.674 -6.590 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.916 5.065 -5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.742 5.497 -7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.663 5.533 -6.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.701 4.185 -7.296 1.00 0.00 H new ATOM 320 N LYS A 30 -17.595 0.531 -0.335 1.00 0.00 N ATOM 321 CA LYS A 30 -18.631 -0.299 0.317 1.00 0.00 C ATOM 322 C LYS A 30 -19.540 0.499 1.285 1.00 0.00 C ATOM 323 O LYS A 30 -20.731 0.224 1.396 1.00 0.00 O ATOM 324 CB LYS A 30 -17.847 -1.448 0.978 1.00 0.00 C ATOM 325 CG LYS A 30 -18.397 -2.028 2.298 1.00 0.00 C ATOM 326 CD LYS A 30 -17.345 -2.982 2.866 1.00 0.00 C ATOM 327 CE LYS A 30 -17.756 -3.549 4.227 1.00 0.00 C ATOM 328 NZ LYS A 30 -16.662 -4.371 4.740 1.00 0.00 N ATOM 0 H LYS A 30 -16.649 0.219 -0.115 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.358 -0.684 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.776 -2.263 0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.832 -1.098 1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.609 -1.228 3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.335 -2.555 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.184 -3.802 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.395 -2.456 2.965 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.979 -2.740 4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.663 -4.145 4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.927 -4.764 5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.471 -5.148 4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.808 -3.787 4.844 1.00 0.00 H new